----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:23:33]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 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 4.247240767533676 0.000000000000000 0.000000000000000 b -2.123620383766838 3.678218400673081 0.000000000000000 c 0.000000000000000 0.000000000000000 6.903984580000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.23726363015459 30.974 2 P 0.33333333333333 0.66666666666667 0.76273636984541 30.974 *3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *4 Cd 0.33333333333333 0.66666666666667 0.36179085361181 112.411 5 Cd 0.66666666666667 0.33333333333333 0.63820914638819 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.247240767533676 0.000000000000000 0.000000000000000 b -2.123620383766838 3.678218400673081 0.000000000000000 c 0.000000000000000 0.000000000000000 6.903984580000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.23726363015459 30.974 > 1 2 P 0.33333333333333 0.66666666666667 0.76273636984541 30.974 > 2 *3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 *4 Cd 0.33333333333333 0.66666666666667 0.36179085361181 112.411 > 4 5 Cd 0.66666666666667 0.33333333333333 0.63820914638819 112.411 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.741722302601030 0.000000000000000 0.000000000000000 b -6.370861151300515 11.034655202019243 0.000000000000000 c 0.000000000000000 0.000000000000000 13.807969160000001 Atomic positions (fractional): *1 P 0.22222222222222 0.11111111111111 0.11863181507729 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.11863181507729 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.11863181507729 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.11863181507729 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.11863181507729 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.11863181507729 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.11863181507729 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.11863181507729 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.11863181507729 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.61863181507729 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.61863181507729 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.61863181507729 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.61863181507729 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.61863181507729 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.61863181507729 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.61863181507729 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.61863181507729 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.61863181507729 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.38136818492271 30.974 > 2 20 P 0.44444444444444 0.22222222222222 0.38136818492271 30.974 > 2 21 P 0.77777777777778 0.22222222222222 0.38136818492271 30.974 > 2 22 P 0.11111111111111 0.55555555555556 0.38136818492271 30.974 > 2 23 P 0.44444444444444 0.55555555555556 0.38136818492271 30.974 > 2 24 P 0.77777777777778 0.55555555555556 0.38136818492271 30.974 > 2 25 P 0.11111111111111 0.88888888888889 0.38136818492271 30.974 > 2 26 P 0.44444444444444 0.88888888888889 0.38136818492271 30.974 > 2 27 P 0.77777777777778 0.88888888888889 0.38136818492271 30.974 > 2 28 P 0.11111111111111 0.22222222222222 0.88136818492271 30.974 > 2 29 P 0.44444444444444 0.22222222222222 0.88136818492271 30.974 > 2 30 P 0.77777777777778 0.22222222222222 0.88136818492271 30.974 > 2 31 P 0.11111111111111 0.55555555555556 0.88136818492271 30.974 > 2 32 P 0.44444444444444 0.55555555555556 0.88136818492271 30.974 > 2 33 P 0.77777777777778 0.55555555555556 0.88136818492271 30.974 > 2 34 P 0.11111111111111 0.88888888888889 0.88136818492271 30.974 > 2 35 P 0.44444444444444 0.88888888888889 0.88136818492271 30.974 > 2 36 P 0.77777777777778 0.88888888888889 0.88136818492271 30.974 > 2 *37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 3 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 3 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 3 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 3 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 3 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 3 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 3 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 3 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 3 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 3 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 3 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 3 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 3 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 3 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 3 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 3 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 3 *55 Cd 0.11111111111111 0.22222222222222 0.18089542680590 112.411 > 4 56 Cd 0.44444444444444 0.22222222222222 0.18089542680590 112.411 > 4 57 Cd 0.77777777777778 0.22222222222222 0.18089542680590 112.411 > 4 58 Cd 0.11111111111111 0.55555555555556 0.18089542680590 112.411 > 4 59 Cd 0.44444444444444 0.55555555555556 0.18089542680590 112.411 > 4 60 Cd 0.77777777777778 0.55555555555556 0.18089542680590 112.411 > 4 61 Cd 0.11111111111111 0.88888888888889 0.18089542680590 112.411 > 4 62 Cd 0.44444444444444 0.88888888888889 0.18089542680590 112.411 > 4 63 Cd 0.77777777777778 0.88888888888889 0.18089542680590 112.411 > 4 64 Cd 0.11111111111111 0.22222222222222 0.68089542680590 112.411 > 4 65 Cd 0.44444444444444 0.22222222222222 0.68089542680590 112.411 > 4 66 Cd 0.77777777777778 0.22222222222222 0.68089542680590 112.411 > 4 67 Cd 0.11111111111111 0.55555555555556 0.68089542680590 112.411 > 4 68 Cd 0.44444444444444 0.55555555555556 0.68089542680590 112.411 > 4 69 Cd 0.77777777777778 0.55555555555556 0.68089542680590 112.411 > 4 70 Cd 0.11111111111111 0.88888888888889 0.68089542680590 112.411 > 4 71 Cd 0.44444444444444 0.88888888888889 0.68089542680590 112.411 > 4 72 Cd 0.77777777777778 0.88888888888889 0.68089542680590 112.411 > 4 73 Cd 0.22222222222222 0.11111111111111 0.31910457319410 112.411 > 5 74 Cd 0.55555555555556 0.11111111111111 0.31910457319410 112.411 > 5 75 Cd 0.88888888888889 0.11111111111111 0.31910457319410 112.411 > 5 76 Cd 0.22222222222222 0.44444444444444 0.31910457319410 112.411 > 5 77 Cd 0.55555555555556 0.44444444444444 0.31910457319410 112.411 > 5 78 Cd 0.88888888888889 0.44444444444444 0.31910457319410 112.411 > 5 79 Cd 0.22222222222222 0.77777777777778 0.31910457319410 112.411 > 5 80 Cd 0.55555555555556 0.77777777777778 0.31910457319410 112.411 > 5 81 Cd 0.88888888888889 0.77777777777778 0.31910457319410 112.411 > 5 82 Cd 0.22222222222222 0.11111111111111 0.81910457319410 112.411 > 5 83 Cd 0.55555555555556 0.11111111111111 0.81910457319410 112.411 > 5 84 Cd 0.88888888888889 0.11111111111111 0.81910457319410 112.411 > 5 85 Cd 0.22222222222222 0.44444444444444 0.81910457319410 112.411 > 5 86 Cd 0.55555555555556 0.44444444444444 0.81910457319410 112.411 > 5 87 Cd 0.88888888888889 0.44444444444444 0.81910457319410 112.411 > 5 88 Cd 0.22222222222222 0.77777777777778 0.81910457319410 112.411 > 5 89 Cd 0.55555555555556 0.77777777777778 0.81910457319410 112.411 > 5 90 Cd 0.88888888888889 0.77777777777778 0.81910457319410 112.411 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.1953223 0.0000000 0.0000000 0.0000000 18.1953223 0.0000000 0.0000000 0.0000000 13.6502470 -------------------------- Born effective charges -------------------------- 1 P -3.7137385 0.0000000 0.0000000 0.0000000 -3.7137385 0.0000000 0.0000000 0.0000000 -3.3982204 2 P -3.7137385 0.0000000 0.0000000 0.0000000 -3.7137385 0.0000000 0.0000000 0.0000000 -3.3982204 3 Ca 2.7020960 -0.0000000 0.0000000 0.0000000 2.7020960 0.0000000 0.0000000 0.0000000 3.0810518 4 Cd 2.3626905 -0.0000000 0.0000000 0.0000000 2.3626905 0.0000000 0.0000000 0.0000000 1.8576945 5 Cd 2.3626905 -0.0000000 0.0000000 0.0000000 2.3626905 0.0000000 0.0000000 0.0000000 1.8576945 ---------------------------------------------------------------------------- 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: 196 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): 0.006 Solver_block: 80 / 80 - Time: 0.079 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.086 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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: 196 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:23:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:37]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.247240767533676 0.000000000000000 0.000000000000000 b -2.123620383766838 3.678218400673081 0.000000000000000 c 0.000000000000000 0.000000000000000 6.903984580000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.23726363015459 30.974 2 P 0.33333333333333 0.66666666666667 0.76273636984541 30.974 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 4 Cd 0.33333333333333 0.66666666666667 0.36179085361181 112.411 5 Cd 0.66666666666667 0.33333333333333 0.63820914638819 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.741722302601030 0.000000000000000 0.000000000000000 b -6.370861151300515 11.034655202019243 0.000000000000000 c 0.000000000000000 0.000000000000000 13.807969160000001 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.11863181507729 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.11863181507729 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.11863181507729 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.11863181507729 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.11863181507729 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.11863181507729 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.11863181507729 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.11863181507729 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.11863181507729 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.61863181507729 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.61863181507729 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.61863181507729 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.61863181507729 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.61863181507729 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.61863181507729 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.61863181507729 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.61863181507729 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.61863181507729 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.38136818492271 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.38136818492271 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.38136818492271 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.38136818492271 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.38136818492271 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.38136818492271 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.38136818492271 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.38136818492271 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.38136818492271 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.88136818492271 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.88136818492271 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.88136818492271 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.88136818492271 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.88136818492271 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.88136818492271 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.88136818492271 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.88136818492271 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.88136818492271 30.974 > 19 37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 37 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 37 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 37 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 37 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 37 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 37 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 37 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 37 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 37 55 Cd 0.11111111111111 0.22222222222222 0.18089542680590 112.411 > 55 56 Cd 0.44444444444444 0.22222222222222 0.18089542680590 112.411 > 55 57 Cd 0.77777777777778 0.22222222222222 0.18089542680590 112.411 > 55 58 Cd 0.11111111111111 0.55555555555556 0.18089542680590 112.411 > 55 59 Cd 0.44444444444444 0.55555555555556 0.18089542680590 112.411 > 55 60 Cd 0.77777777777778 0.55555555555556 0.18089542680590 112.411 > 55 61 Cd 0.11111111111111 0.88888888888889 0.18089542680590 112.411 > 55 62 Cd 0.44444444444444 0.88888888888889 0.18089542680590 112.411 > 55 63 Cd 0.77777777777778 0.88888888888889 0.18089542680590 112.411 > 55 64 Cd 0.11111111111111 0.22222222222222 0.68089542680590 112.411 > 55 65 Cd 0.44444444444444 0.22222222222222 0.68089542680590 112.411 > 55 66 Cd 0.77777777777778 0.22222222222222 0.68089542680590 112.411 > 55 67 Cd 0.11111111111111 0.55555555555556 0.68089542680590 112.411 > 55 68 Cd 0.44444444444444 0.55555555555556 0.68089542680590 112.411 > 55 69 Cd 0.77777777777778 0.55555555555556 0.68089542680590 112.411 > 55 70 Cd 0.11111111111111 0.88888888888889 0.68089542680590 112.411 > 55 71 Cd 0.44444444444444 0.88888888888889 0.68089542680590 112.411 > 55 72 Cd 0.77777777777778 0.88888888888889 0.68089542680590 112.411 > 55 73 Cd 0.22222222222222 0.11111111111111 0.31910457319410 112.411 > 73 74 Cd 0.55555555555556 0.11111111111111 0.31910457319410 112.411 > 73 75 Cd 0.88888888888889 0.11111111111111 0.31910457319410 112.411 > 73 76 Cd 0.22222222222222 0.44444444444444 0.31910457319410 112.411 > 73 77 Cd 0.55555555555556 0.44444444444444 0.31910457319410 112.411 > 73 78 Cd 0.88888888888889 0.44444444444444 0.31910457319410 112.411 > 73 79 Cd 0.22222222222222 0.77777777777778 0.31910457319410 112.411 > 73 80 Cd 0.55555555555556 0.77777777777778 0.31910457319410 112.411 > 73 81 Cd 0.88888888888889 0.77777777777778 0.31910457319410 112.411 > 73 82 Cd 0.22222222222222 0.11111111111111 0.81910457319410 112.411 > 73 83 Cd 0.55555555555556 0.11111111111111 0.81910457319410 112.411 > 73 84 Cd 0.88888888888889 0.11111111111111 0.81910457319410 112.411 > 73 85 Cd 0.22222222222222 0.44444444444444 0.81910457319410 112.411 > 73 86 Cd 0.55555555555556 0.44444444444444 0.81910457319410 112.411 > 73 87 Cd 0.88888888888889 0.44444444444444 0.81910457319410 112.411 > 73 88 Cd 0.22222222222222 0.77777777777778 0.81910457319410 112.411 > 73 89 Cd 0.55555555555556 0.77777777777778 0.81910457319410 112.411 > 73 90 Cd 0.88888888888889 0.77777777777778 0.81910457319410 112.411 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 18.1953223 0.0000000 0.0000000 0.0000000 18.1953223 0.0000000 0.0000000 0.0000000 13.6502470 -------------------------- Born effective charges -------------------------- 1 P -3.7137385 0.0000000 0.0000000 0.0000000 -3.7137385 0.0000000 0.0000000 0.0000000 -3.3982204 2 P -3.7137385 0.0000000 0.0000000 0.0000000 -3.7137385 0.0000000 0.0000000 0.0000000 -3.3982204 3 Ca 2.7020960 -0.0000000 0.0000000 0.0000000 2.7020960 0.0000000 0.0000000 0.0000000 3.0810518 4 Cd 2.3626905 -0.0000000 0.0000000 0.0000000 2.3626905 0.0000000 0.0000000 0.0000000 1.8576945 5 Cd 2.3626905 -0.0000000 0.0000000 0.0000000 2.3626905 0.0000000 0.0000000 0.0000000 1.8576945 ---------------------------------------------------------------------------- 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 2026-01-07 23:23:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:42]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.247240767533676 0.000000000000000 0.000000000000000 b -2.123620383766838 3.678218400673081 0.000000000000000 c 0.000000000000000 0.000000000000000 6.903984580000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.23726363015459 30.974 2 P 0.33333333333333 0.66666666666667 0.76273636984541 30.974 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 4 Cd 0.33333333333333 0.66666666666667 0.36179085361181 112.411 5 Cd 0.66666666666667 0.33333333333333 0.63820914638819 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.741722302601030 0.000000000000000 0.000000000000000 b -6.370861151300515 11.034655202019243 0.000000000000000 c 0.000000000000000 0.000000000000000 13.807969160000001 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.11863181507729 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.11863181507729 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.11863181507729 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.11863181507729 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.11863181507729 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.11863181507729 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.11863181507729 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.11863181507729 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.11863181507729 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.61863181507729 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.61863181507729 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.61863181507729 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.61863181507729 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.61863181507729 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.61863181507729 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.61863181507729 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.61863181507729 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.61863181507729 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.38136818492271 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.38136818492271 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.38136818492271 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.38136818492271 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.38136818492271 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.38136818492271 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.38136818492271 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.38136818492271 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.38136818492271 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.88136818492271 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.88136818492271 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.88136818492271 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.88136818492271 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.88136818492271 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.88136818492271 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.88136818492271 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.88136818492271 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.88136818492271 30.974 > 19 37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 37 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 37 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 37 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 37 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 37 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 37 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 37 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 37 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 37 55 Cd 0.11111111111111 0.22222222222222 0.18089542680590 112.411 > 55 56 Cd 0.44444444444444 0.22222222222222 0.18089542680590 112.411 > 55 57 Cd 0.77777777777778 0.22222222222222 0.18089542680590 112.411 > 55 58 Cd 0.11111111111111 0.55555555555556 0.18089542680590 112.411 > 55 59 Cd 0.44444444444444 0.55555555555556 0.18089542680590 112.411 > 55 60 Cd 0.77777777777778 0.55555555555556 0.18089542680590 112.411 > 55 61 Cd 0.11111111111111 0.88888888888889 0.18089542680590 112.411 > 55 62 Cd 0.44444444444444 0.88888888888889 0.18089542680590 112.411 > 55 63 Cd 0.77777777777778 0.88888888888889 0.18089542680590 112.411 > 55 64 Cd 0.11111111111111 0.22222222222222 0.68089542680590 112.411 > 55 65 Cd 0.44444444444444 0.22222222222222 0.68089542680590 112.411 > 55 66 Cd 0.77777777777778 0.22222222222222 0.68089542680590 112.411 > 55 67 Cd 0.11111111111111 0.55555555555556 0.68089542680590 112.411 > 55 68 Cd 0.44444444444444 0.55555555555556 0.68089542680590 112.411 > 55 69 Cd 0.77777777777778 0.55555555555556 0.68089542680590 112.411 > 55 70 Cd 0.11111111111111 0.88888888888889 0.68089542680590 112.411 > 55 71 Cd 0.44444444444444 0.88888888888889 0.68089542680590 112.411 > 55 72 Cd 0.77777777777778 0.88888888888889 0.68089542680590 112.411 > 55 73 Cd 0.22222222222222 0.11111111111111 0.31910457319410 112.411 > 73 74 Cd 0.55555555555556 0.11111111111111 0.31910457319410 112.411 > 73 75 Cd 0.88888888888889 0.11111111111111 0.31910457319410 112.411 > 73 76 Cd 0.22222222222222 0.44444444444444 0.31910457319410 112.411 > 73 77 Cd 0.55555555555556 0.44444444444444 0.31910457319410 112.411 > 73 78 Cd 0.88888888888889 0.44444444444444 0.31910457319410 112.411 > 73 79 Cd 0.22222222222222 0.77777777777778 0.31910457319410 112.411 > 73 80 Cd 0.55555555555556 0.77777777777778 0.31910457319410 112.411 > 73 81 Cd 0.88888888888889 0.77777777777778 0.31910457319410 112.411 > 73 82 Cd 0.22222222222222 0.11111111111111 0.81910457319410 112.411 > 73 83 Cd 0.55555555555556 0.11111111111111 0.81910457319410 112.411 > 73 84 Cd 0.88888888888889 0.11111111111111 0.81910457319410 112.411 > 73 85 Cd 0.22222222222222 0.44444444444444 0.81910457319410 112.411 > 73 86 Cd 0.55555555555556 0.44444444444444 0.81910457319410 112.411 > 73 87 Cd 0.88888888888889 0.44444444444444 0.81910457319410 112.411 > 73 88 Cd 0.22222222222222 0.77777777777778 0.81910457319410 112.411 > 73 89 Cd 0.55555555555556 0.77777777777778 0.81910457319410 112.411 > 73 90 Cd 0.88888888888889 0.77777777777778 0.81910457319410 112.411 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 18.1953223 0.0000000 0.0000000 0.0000000 18.1953223 0.0000000 0.0000000 0.0000000 13.6502470 -------------------------- Born effective charges -------------------------- 1 P -3.7137385 0.0000000 0.0000000 0.0000000 -3.7137385 0.0000000 0.0000000 0.0000000 -3.3982204 2 P -3.7137385 0.0000000 0.0000000 0.0000000 -3.7137385 0.0000000 0.0000000 0.0000000 -3.3982204 3 Ca 2.7020960 -0.0000000 0.0000000 0.0000000 2.7020960 0.0000000 0.0000000 0.0000000 3.0810518 4 Cd 2.3626905 -0.0000000 0.0000000 0.0000000 2.3626905 0.0000000 0.0000000 0.0000000 1.8576945 5 Cd 2.3626905 -0.0000000 0.0000000 0.0000000 2.3626905 0.0000000 0.0000000 0.0000000 1.8576945 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 7 ] 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: 0.87, Number of G-points: 313, Lambda: 0.37 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/144) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 6.071 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/144) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 20.053 11.578 -1.165) 23.185 0.516 ( 22.769 13.146 -0.042) 26.291 0.935 ( 40.544 23.408 0.163) 46.817 2.341 ( 1.203 0.694 1.093) 1.767 2.377 ( 4.017 2.319 0.103) 4.639 3.134 ( -2.817 -1.626 -0.016) 3.252 4.199 ( 0.055 0.032 -0.533) 0.537 4.247 ( 2.517 1.453 1.329) 3.196 5.297 ( 4.266 2.463 -0.633) 4.967 6.005 ( -5.747 -3.318 0.936) 6.702 7.302 ( 1.999 1.154 1.608) 2.813 7.599 ( 3.113 1.797 -1.516) 3.902 7.650 ( 7.472 4.314 -0.138) 8.629 7.660 ( -1.288 -0.744 -0.595) 1.602 8.917 ( 1.333 0.770 -0.294) 1.567 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 17.984 10.383 -1.573) 20.826 1.013 ( 21.296 12.295 -0.358) 24.593 1.787 ( 34.654 20.007 -0.695) 40.021 2.384 ( 2.662 1.537 1.885) 3.606 2.484 ( 4.999 2.886 0.309) 5.780 3.049 ( -4.606 -2.659 -0.086) 5.319 4.201 ( 0.119 0.069 -0.969) 0.979 4.332 ( 5.205 3.005 2.956) 6.698 5.435 ( 7.701 4.446 -1.380) 8.999 5.828 ( -9.383 -5.417 2.104) 11.037 7.369 ( 4.006 2.313 2.287) 5.161 7.618 ( -2.323 -1.341 -0.006) 2.682 7.693 ( 5.042 2.911 -2.064) 6.177 7.881 ( 12.514 7.225 -1.293) 14.507 8.959 ( 2.390 1.380 -0.695) 2.846 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 14.642 8.454 -2.236) 17.055 1.455 ( 17.665 10.199 -0.871) 20.416 2.433 ( 20.502 11.837 1.110) 23.700 2.459 ( 3.929 2.269 2.401) 5.133 2.600 ( 6.788 3.919 -2.629) 8.267 2.938 ( -4.947 -2.856 -0.218) 5.716 4.205 ( 0.303 0.175 -1.279) 1.326 4.498 ( 10.001 5.774 4.432) 12.369 5.500 ( -8.110 -4.682 1.667) 9.512 5.735 ( 7.487 4.323 0.369) 8.653 7.476 ( 5.339 3.083 2.147) 6.528 7.558 ( -3.022 -1.745 -0.281) 3.500 7.816 ( 5.705 3.294 -1.761) 6.819 8.184 ( 13.941 8.049 -1.443) 16.162 9.020 ( 2.900 1.674 -1.247) 3.573 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 10.533 6.081 -2.902) 12.504 1.780 ( 10.836 6.256 -1.323) 12.582 2.552 ( 4.166 2.405 2.751) 5.542 2.629 ( 2.844 1.642 6.421) 7.212 2.779 ( -0.090 -0.052 -4.811) 4.813 2.920 ( 7.917 4.571 -4.343) 10.121 4.216 ( 0.666 0.384 -1.428) 1.621 4.759 ( 10.757 6.210 2.940) 12.764 5.276 ( -7.624 -4.401 6.584) 10.993 5.986 ( 12.509 7.222 -0.823) 14.468 7.482 ( -3.785 -2.185 -0.589) 4.410 7.600 ( 5.506 3.179 1.575) 6.550 7.941 ( 5.358 3.094 -1.071) 6.279 8.484 ( 12.364 7.138 -1.348) 14.340 9.084 ( 2.692 1.554 -1.810) 3.597 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 6.466 3.733 -2.979) 8.039 1.942 ( 4.151 2.397 -1.019) 4.900 2.602 ( -4.235 -2.445 3.229) 5.861 2.636 ( 3.139 1.812 2.669) 4.501 2.786 ( 1.088 0.628 -1.068) 1.649 3.121 ( 9.428 5.443 -5.345) 12.128 4.235 ( 0.963 0.556 -1.296) 1.708 4.768 ( -8.908 -5.143 0.912) 10.327 5.351 ( 12.332 7.120 8.479) 16.574 6.261 ( 11.546 6.666 -0.645) 13.348 7.389 ( -4.437 -2.562 -0.719) 5.174 7.714 ( 4.493 2.594 0.909) 5.267 8.049 ( 4.152 2.397 -0.423) 4.813 8.725 ( 8.921 5.150 -1.019) 10.351 9.136 ( 1.870 1.080 -1.998) 2.942 ======================= Grid point 6 (7/144) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 2.980 1.720 -1.950) 3.955 1.999 ( 1.460 0.843 -0.332) 1.718 2.508 ( -3.442 -1.987 1.207) 4.154 2.689 ( 1.536 0.887 1.718) 2.469 2.784 ( -0.960 -0.554 -0.655) 1.287 3.338 ( 8.913 5.146 -3.372) 10.830 4.255 ( 0.759 0.438 -0.786) 1.177 4.542 ( -9.167 -5.293 1.950) 10.764 5.617 ( 9.310 5.375 4.454) 11.637 6.483 ( 7.726 4.460 -0.317) 8.926 7.292 ( -3.803 -2.196 -0.510) 4.421 7.794 ( 2.528 1.460 0.374) 2.943 8.122 ( 2.262 1.306 -0.076) 2.613 8.877 ( 4.606 2.659 -0.534) 5.346 9.166 ( 0.857 0.495 -1.380) 1.698 ======================= Grid point 7 (8/144) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 0.000 0.000 -0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 -0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 -0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 5.726 ( 0.000 0.000 -0.000) 0.000 6.577 ( 0.000 0.000 -0.000) 0.000 7.243 ( 0.000 0.000 -0.000) 0.000 7.823 ( 0.000 0.000 -0.000) 0.000 8.148 ( 0.000 0.000 0.000) 0.000 8.929 ( 0.000 0.000 -0.000) 0.000 9.176 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/144) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 11.327 19.618 0.000) 22.653 0.883 ( 12.606 21.834 0.000) 25.212 1.565 ( 20.894 36.190 0.000) 41.788 2.392 ( 1.988 3.444 0.000) 3.976 2.432 ( 2.279 3.947 0.000) 4.558 3.075 ( -2.449 -4.243 0.000) 4.899 4.200 ( 0.026 0.044 0.000) 0.051 4.304 ( 2.572 4.455 0.000) 5.145 5.390 ( 4.028 6.977 0.000) 8.056 5.882 ( -5.176 -8.966 0.000) 10.352 7.362 ( 2.682 4.645 0.000) 5.363 7.631 ( -1.051 -1.820 0.000) 2.102 7.642 ( 2.128 3.685 0.000) 4.255 7.822 ( 6.708 11.619 0.000) 13.417 8.942 ( 1.057 1.831 0.000) 2.114 ======================= Grid point 17 (10/144) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 11.363 16.473 -0.975) 20.036 1.307 ( 14.573 16.768 -0.406) 22.219 2.223 ( 21.026 22.202 -0.473) 30.582 2.461 ( 1.089 6.059 1.805) 6.416 2.530 ( 5.531 2.330 -0.736) 6.047 2.978 ( -3.843 -4.431 -0.083) 5.866 4.202 ( 0.234 0.153 -0.650) 0.708 4.428 ( 5.970 7.160 2.185) 9.575 5.524 ( 1.419 1.051 -0.434) 1.819 5.712 ( -2.179 -2.764 1.181) 3.713 7.467 ( 2.783 7.209 1.540) 7.879 7.580 ( -2.106 -2.536 -0.121) 3.298 7.752 ( 5.650 4.025 -1.352) 7.068 8.079 ( 9.744 11.919 -0.742) 15.413 8.986 ( 2.270 1.390 -0.558) 2.720 ======================= Grid point 18 (11/144) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 8.447 13.340 -1.799) 15.892 1.669 ( 11.558 10.865 -0.927) 15.890 2.540 ( 2.452 5.987 1.471) 6.634 2.592 ( 5.396 4.962 6.115) 9.546 2.714 ( 9.749 5.784 -6.932) 13.288 2.883 ( -1.327 -1.584 -0.587) 2.148 4.212 ( 0.503 0.611 -1.116) 1.368 4.655 ( 10.391 10.273 3.211) 14.960 5.351 ( -8.831 -9.643 3.383) 13.506 5.871 ( 10.102 8.900 -0.541) 13.474 7.511 ( -2.852 -3.127 -0.290) 4.242 7.590 ( 2.738 8.226 1.653) 8.826 7.893 ( 5.552 4.974 -1.356) 7.577 8.362 ( 10.941 9.546 -1.066) 14.559 9.042 ( 3.074 0.661 -1.194) 3.364 ======================= Grid point 19 (12/144) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 4.826 10.032 -2.338) 11.376 1.889 ( 5.845 4.638 -0.987) 7.526 2.626 ( -0.294 2.208 3.439) 4.098 2.660 ( -0.699 3.676 3.108) 4.864 2.771 ( 1.768 0.918 -1.785) 2.675 3.003 ( 8.867 3.117 -5.148) 10.716 4.232 ( 0.731 1.437 -1.301) 2.072 4.852 ( -2.332 1.987 -0.385) 3.088 5.221 ( 6.275 -0.092 8.729) 10.751 6.139 ( 11.145 8.284 -0.649) 13.902 7.423 ( -3.527 -4.010 -0.572) 5.370 7.712 ( 2.121 8.049 1.255) 8.418 8.025 ( 3.887 5.647 -0.819) 6.904 8.616 ( 9.828 5.965 -1.032) 11.543 9.098 ( 3.041 0.033 -1.673) 3.471 ======================= Grid point 20 (13/144) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 1.603 6.966 -2.056) 7.438 1.981 ( 2.227 1.850 -0.450) 2.930 2.547 ( -4.052 -3.019 1.561) 5.289 2.724 ( -0.545 6.891 1.578) 7.091 2.798 ( -0.737 0.769 -0.068) 1.068 3.201 ( 11.095 2.572 -4.051) 12.089 4.264 ( 0.618 2.715 -1.123) 3.003 4.672 ( -11.483 -4.204 1.273) 12.294 5.466 ( 13.514 4.029 6.090) 15.360 6.388 ( 9.467 6.296 -0.418) 11.378 7.319 ( -3.504 -4.740 -0.583) 5.923 7.811 ( 0.627 7.119 0.686) 7.180 8.127 ( 1.560 5.525 -0.327) 5.750 8.799 ( 7.104 2.234 -0.715) 7.481 9.141 ( 2.192 -0.342 -1.571) 2.719 ======================= Grid point 21 (14/144) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( -0.973 4.626 -0.814) 4.797 2.018 ( 0.434 1.276 -0.060) 1.350 2.473 ( -1.585 -1.645 0.427) 2.324 2.762 ( -2.410 6.206 0.285) 6.664 2.779 ( -1.354 0.389 0.215) 1.425 3.378 ( 7.362 -1.327 -1.689) 7.669 4.306 ( -0.334 5.351 -0.745) 5.413 4.469 ( -7.247 -2.377 1.349) 7.745 5.660 ( 6.895 -1.197 2.125) 7.314 6.555 ( 4.094 2.860 -0.128) 4.996 7.231 ( -0.990 -4.052 -0.258) 4.179 7.866 ( -1.615 5.757 0.206) 5.983 8.181 ( -1.019 4.638 -0.070) 4.749 8.894 ( 3.436 -1.016 -0.251) 3.592 9.164 ( 1.039 -0.644 -0.658) 1.388 ======================= Grid point 31 (15/144) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 8.782 15.211 0.000) 17.564 1.622 ( 8.450 14.635 0.000) 16.900 2.550 ( 5.866 10.161 0.000) 11.733 2.576 ( 2.538 4.395 0.000) 5.075 2.643 ( 5.942 10.293 0.000) 11.885 2.891 ( -2.091 -3.622 0.000) 4.182 4.210 ( 0.428 0.742 0.000) 0.857 4.618 ( 7.135 12.358 0.000) 14.270 5.379 ( -6.822 -11.817 0.000) 13.645 5.829 ( 6.262 10.846 0.000) 12.524 7.520 ( -2.150 -3.724 0.000) 4.300 7.623 ( 4.738 8.206 0.000) 9.476 7.860 ( 4.057 7.027 0.000) 8.114 8.316 ( 6.978 12.087 0.000) 13.956 9.015 ( 0.933 1.617 0.000) 1.867 ======================= Grid point 32 (16/144) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 5.396 12.408 -0.739) 13.550 1.848 ( 5.552 7.226 -0.422) 9.122 2.666 ( -0.797 3.859 5.046) 6.403 2.696 ( 2.339 5.603 -1.326) 6.215 2.735 ( 3.761 1.664 -1.949) 4.551 2.913 ( 4.347 2.550 -2.006) 5.424 4.234 ( 0.966 1.729 -0.613) 2.073 4.880 ( 6.685 12.207 -0.431) 13.924 5.155 ( -4.144 -9.964 3.863) 11.462 6.061 ( 8.524 10.374 -0.284) 13.430 7.434 ( -3.075 -4.825 -0.208) 5.725 7.774 ( 2.483 10.064 0.953) 10.409 8.011 ( 5.181 7.019 -0.784) 8.759 8.535 ( 7.165 7.928 -0.448) 10.695 9.051 ( 2.152 0.391 -0.651) 2.282 ======================= Grid point 33 (17/144) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 1.501 9.579 -1.085) 9.757 1.962 ( 2.797 3.304 -0.278) 4.338 2.582 ( -4.136 -4.151 1.243) 5.990 2.805 ( 0.367 7.505 -0.744) 7.551 2.831 ( 0.290 5.593 2.465) 6.119 3.038 ( 9.515 0.648 -3.675) 10.221 4.277 ( 1.351 3.315 -0.903) 3.692 4.834 ( -11.202 -2.439 -0.996) 11.507 5.265 ( 13.694 3.157 5.985) 15.275 6.302 ( 8.839 8.330 -0.317) 12.150 7.324 ( -3.579 -6.192 -0.384) 7.162 7.897 ( 0.158 10.574 0.964) 10.620 8.155 ( 3.291 7.399 -0.729) 8.131 8.703 ( 6.439 2.904 -0.530) 7.084 9.093 ( 2.714 -0.382 -1.035) 2.930 ======================= Grid point 34 (18/144) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -1.287 7.105 -0.652) 7.250 2.026 ( 1.103 3.082 -0.104) 3.275 2.484 ( -2.645 -3.562 0.422) 4.457 2.813 ( -2.318 1.311 -0.086) 2.664 2.891 ( -2.468 9.184 1.020) 9.565 3.212 ( 9.914 -1.542 -2.245) 10.281 4.345 ( 1.806 5.324 -0.848) 5.686 4.622 ( -11.493 -0.362 0.653) 11.517 5.488 ( 10.885 -1.991 3.300) 11.547 6.504 ( 6.485 5.723 -0.153) 8.650 7.205 ( -2.414 -6.940 -0.340) 7.356 7.980 ( -2.326 9.967 0.528) 10.248 8.255 ( -0.084 7.355 -0.375) 7.365 8.806 ( 4.971 -1.600 -0.328) 5.233 9.129 ( 2.114 -0.813 -0.798) 2.402 ======================= Grid point 35 (19/144) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( -3.340 5.785 0.000) 6.680 2.052 ( -1.297 2.247 0.000) 2.595 2.441 ( 0.976 -1.691 0.000) 1.953 2.795 ( -0.994 1.722 -0.000) 1.989 2.915 ( -4.873 8.440 0.000) 9.746 3.295 ( 3.844 -6.658 0.000) 7.688 4.436 ( -0.274 0.474 -0.000) 0.547 4.470 ( -5.389 9.335 0.000) 10.779 5.572 ( 4.358 -7.549 0.000) 8.716 6.596 ( -0.836 1.447 0.000) 1.671 7.141 ( 2.826 -4.896 -0.000) 5.653 8.009 ( -4.998 8.657 -0.000) 9.996 8.291 ( -3.563 6.172 0.000) 7.126 8.840 ( 2.546 -4.410 0.000) 5.092 9.144 ( 0.820 -1.420 -0.000) 1.640 ======================= Grid point 47 (20/144) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 4.801 8.316 0.000) 9.603 1.954 ( 2.494 4.320 0.000) 4.988 2.599 ( -3.217 -5.571 0.000) 6.433 2.852 ( 4.834 8.373 0.000) 9.669 2.865 ( 4.251 7.364 0.000) 8.503 2.935 ( 0.251 0.434 0.000) 0.501 4.282 ( 1.892 3.277 0.000) 3.784 4.956 ( -4.771 -8.263 0.000) 9.542 5.124 ( 5.898 10.216 0.000) 11.797 6.266 ( 6.060 10.496 0.000) 12.119 7.323 ( -3.799 -6.580 0.000) 7.598 7.962 ( 5.173 8.960 0.000) 10.346 8.156 ( 4.448 7.704 0.000) 8.896 8.661 ( 2.829 4.899 0.000) 5.657 9.064 ( 0.592 1.025 0.000) 1.183 ======================= Grid point 48 (21/144) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 1.922 4.048 0.069) 4.482 2.063 ( 1.083 6.673 -0.309) 6.767 2.490 ( -3.150 -5.154 0.163) 6.042 2.885 ( -3.857 2.620 1.143) 4.801 2.992 ( 1.454 8.001 -0.475) 8.146 3.040 ( 8.525 0.024 -1.227) 8.613 4.357 ( 2.290 4.514 -0.315) 5.071 4.803 ( -8.161 -0.067 -0.549) 8.179 5.297 ( 8.322 -0.466 2.184) 8.617 6.462 ( 6.217 8.232 -0.068) 10.316 7.184 ( -3.968 -8.055 -0.159) 8.981 8.109 ( 0.524 10.871 0.555) 10.897 8.298 ( 3.582 6.989 -0.528) 7.871 8.724 ( 2.435 -0.765 -0.102) 2.555 9.089 ( 1.646 0.082 -0.360) 1.687 ======================= Grid point 49 (22/144) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 0.188 4.882 0.273) 4.893 2.112 ( -2.049 5.161 -0.337) 5.563 2.407 ( -0.594 -4.367 0.012) 4.407 2.849 ( -2.888 2.700 0.285) 3.963 3.060 ( -2.298 7.498 0.092) 7.843 3.146 ( 6.275 -4.865 -0.689) 7.970 4.431 ( 1.656 2.596 -0.175) 3.084 4.693 ( -8.886 8.172 -0.147) 12.073 5.388 ( 7.431 -8.139 1.070) 11.073 6.615 ( 2.662 5.792 -0.004) 6.375 7.056 ( -0.659 -8.098 -0.120) 8.126 8.186 ( -4.013 10.986 0.293) 11.700 8.395 ( -0.477 6.523 -0.303) 6.547 8.738 ( 3.114 -5.289 -0.025) 6.137 9.113 ( 1.318 -0.850 -0.206) 1.582 ======================= Grid point 62 (23/144) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 2.813 4.872 0.000) 5.625 2.161 ( 1.908 3.304 0.000) 3.815 2.387 ( -3.023 -5.236 0.000) 6.046 2.915 ( 0.387 0.670 0.000) 0.774 3.037 ( 0.057 0.098 0.000) 0.114 3.120 ( 2.610 4.520 0.000) 5.220 4.430 ( 1.486 2.573 0.000) 2.972 4.844 ( 2.325 4.027 0.000) 4.650 5.248 ( -2.310 -4.001 0.000) 4.620 6.621 ( 4.582 7.936 0.000) 9.164 7.020 ( -4.878 -8.448 0.000) 9.755 8.303 ( 4.864 8.425 0.000) 9.728 8.416 ( 2.914 5.047 0.000) 5.828 8.677 ( -2.270 -3.931 0.000) 4.540 9.095 ( 0.207 0.358 0.000) 0.413 ======================= Grid point 63 (24/144) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( -1.277 2.212 -0.000) 2.554 2.192 ( -2.684 4.649 0.000) 5.368 2.317 ( 2.633 -4.561 -0.000) 5.266 2.920 ( -2.530 4.382 -0.000) 5.060 3.039 ( 3.194 -5.532 0.000) 6.387 3.164 ( -1.636 2.834 0.000) 3.273 4.454 ( -0.193 0.334 -0.000) 0.386 4.904 ( -6.805 11.786 -0.000) 13.610 5.191 ( 6.402 -11.089 0.000) 12.804 6.730 ( -3.309 5.731 0.000) 6.618 6.904 ( 3.955 -6.850 -0.000) 7.909 8.392 ( -5.562 9.633 -0.000) 11.123 8.486 ( -1.226 2.123 0.000) 2.451 8.611 ( 4.064 -7.039 0.000) 8.128 9.099 ( 0.257 -0.445 0.000) 0.514 ======================= Grid point 211 (25/144) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 -0.000 25.121) 25.121 0.533 ( 0.000 -0.000 25.121) 25.121 0.911 ( 0.000 -0.000 42.157) 42.157 2.267 ( 0.000 -0.000 -5.793) 5.793 2.267 ( 0.000 0.000 -5.793) 5.793 3.164 ( 0.000 0.000 -0.368) 0.368 4.217 ( 0.000 -0.000 1.660) 1.660 4.217 ( 0.000 0.000 1.660) 1.660 5.670 ( -0.000 0.000 -8.473) 8.473 7.275 ( -0.000 -0.000 -0.291) 0.291 7.275 ( -0.000 0.000 -0.291) 0.291 7.591 ( 0.000 0.000 2.453) 2.453 7.591 ( 0.000 -0.000 2.453) 2.453 7.600 ( 0.000 -0.000 -4.116) 4.116 8.057 ( 0.000 0.000 10.491) 10.491 ======================= Grid point 212 (26/144) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 12.248 7.072 18.338) 23.159 0.720 ( 13.574 7.837 17.312) 23.353 1.289 ( 27.710 15.998 27.715) 42.331 2.304 ( 2.290 1.322 -4.695) 5.389 2.310 ( 4.428 2.557 -6.507) 8.276 3.111 ( -3.480 -2.009 -0.727) 4.083 4.205 ( -0.622 -0.359 1.062) 1.281 4.269 ( 4.074 2.352 1.537) 4.949 5.564 ( -5.944 -3.432 1.506) 7.027 6.351 ( -25.941 -14.977 29.540) 42.069 7.329 ( 3.289 1.899 0.730) 3.867 7.562 ( 2.871 1.658 -5.299) 6.251 7.596 ( 1.816 1.048 1.382) 2.511 7.770 ( 2.206 1.274 8.060) 8.453 8.645 ( 16.331 9.428 -16.182) 24.849 ======================= Grid point 213 (27/144) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 14.481 8.360 10.927) 19.975 1.072 ( 16.734 9.661 6.602) 20.419 1.943 ( 27.796 16.048 13.422) 34.789 2.370 ( 3.667 2.117 -3.303) 5.371 2.434 ( 6.187 3.572 -4.944) 8.688 3.027 ( -3.973 -2.294 -0.897) 4.675 4.191 ( -0.562 -0.325 0.101) 0.657 4.394 ( 7.122 4.112 2.809) 8.690 5.507 ( 0.293 0.169 1.023) 1.077 6.005 ( -9.505 -5.488 17.398) 20.571 7.417 ( 4.487 2.591 1.813) 5.489 7.580 ( -1.820 -1.051 -3.836) 4.374 7.670 ( 4.588 2.649 0.166) 5.301 7.905 ( 10.077 5.818 4.107) 12.340 8.848 ( 5.219 3.013 -8.832) 10.692 ======================= Grid point 214 (28/144) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 12.203 7.046 6.126) 15.365 1.434 ( 14.927 8.618 -0.497) 17.244 2.435 ( 13.867 8.006 -3.288) 16.346 2.468 ( 4.943 2.854 -1.695) 5.954 2.600 ( 9.773 5.642 4.204) 12.042 2.935 ( -4.189 -2.418 0.459) 4.858 4.183 ( -0.136 -0.078 -0.750) 0.766 4.593 ( 10.522 6.075 4.203) 12.856 5.492 ( -3.551 -2.050 -2.357) 4.729 5.907 ( 2.013 1.162 14.519) 14.704 7.509 ( -3.957 -2.285 -4.193) 6.202 7.526 ( 5.124 2.958 2.222) 6.320 7.792 ( 6.052 3.494 -0.251) 6.992 8.175 ( 13.036 7.526 0.805) 15.074 8.940 ( 3.440 1.986 -6.009) 7.203 ======================= Grid point 215 (29/144) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 8.643 4.990 2.375) 10.259 1.714 ( 9.654 5.574 -4.639) 12.074 2.584 ( 5.117 2.954 0.102) 5.909 2.630 ( 6.463 3.731 -7.591) 10.645 2.775 ( 0.708 0.409 6.529) 6.580 2.876 ( 2.157 1.245 -0.470) 2.534 4.188 ( 0.639 0.369 -1.095) 1.320 4.813 ( 6.196 3.577 1.940) 7.413 5.401 ( -1.019 -0.588 4.460) 4.612 6.059 ( 9.693 5.597 7.645) 13.555 7.412 ( -4.619 -2.667 -5.794) 7.876 7.641 ( 5.021 2.899 2.075) 6.158 7.930 ( 6.032 3.482 0.117) 6.966 8.461 ( 12.011 6.935 -0.685) 13.886 9.011 ( 2.960 1.709 -4.788) 5.883 ======================= Grid point 216 (30/144) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 5.565 3.213 -0.449) 6.442 1.870 ( 4.660 2.691 -5.648) 7.801 2.663 ( -4.460 -2.575 1.792) 5.452 2.684 ( 3.542 2.045 1.653) 4.412 2.770 ( 1.489 0.860 -0.181) 1.729 3.006 ( 8.544 4.933 -4.575) 10.875 4.211 ( 1.378 0.795 -0.827) 1.793 4.777 ( -7.731 -4.464 -0.134) 8.929 5.527 ( 9.850 5.687 7.297) 13.514 6.290 ( 10.217 5.899 3.453) 12.292 7.306 ( -4.773 -2.756 -6.923) 8.849 7.744 ( 4.042 2.334 1.786) 4.997 8.053 ( 4.723 2.727 0.758) 5.506 8.699 ( 8.969 5.178 -1.298) 10.438 9.074 ( 2.622 1.514 -3.623) 4.722 ======================= Grid point 217 (31/144) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 3.434 1.983 -1.869) 4.384 1.944 ( 2.214 1.278 -4.726) 5.373 2.556 ( -4.190 -2.419 3.157) 5.778 2.735 ( 0.997 0.576 2.414) 2.675 2.768 ( -0.821 -0.474 -1.051) 1.415 3.233 ( 10.265 5.927 -5.662) 13.136 4.244 ( 1.443 0.833 -0.182) 1.676 4.568 ( -9.400 -5.427 0.249) 10.857 5.717 ( 5.499 3.175 4.420) 7.736 6.492 ( 7.217 4.167 1.219) 8.422 7.207 ( -3.609 -2.084 -7.238) 8.352 7.816 ( 2.209 1.275 1.552) 2.985 8.135 ( 2.523 1.457 1.254) 3.172 8.856 ( 4.955 2.861 -1.250) 5.857 9.128 ( 2.120 1.224 -2.238) 3.317 ======================= Grid point 218 (32/144) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 1.630 0.941 -1.613) 2.479 1.970 ( 0.130 0.075 -4.138) 4.140 2.496 ( -0.923 -0.533 2.589) 2.799 2.730 ( -1.419 -0.820 2.078) 2.646 2.765 ( 0.816 0.471 -0.553) 1.092 3.399 ( 3.073 1.774 -4.337) 5.604 4.269 ( 0.668 0.386 0.444) 0.890 4.419 ( -2.321 -1.340 -0.868) 2.817 5.740 ( -3.678 -2.123 1.196) 4.412 6.582 ( 0.209 0.120 0.558) 0.608 7.168 ( 0.580 0.335 -6.828) 6.861 7.839 ( -0.268 -0.155 1.363) 1.397 8.164 ( 0.014 0.008 1.420) 1.420 8.918 ( 0.552 0.319 -0.743) 0.979 9.165 ( 1.119 0.646 -1.195) 1.760 ======================= Grid point 220 (33/144) ======================= q-point: (-0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( -0.868 -0.501 0.263) 1.037 1.955 ( -1.317 -0.760 -4.380) 4.637 2.511 ( 1.903 1.099 1.442) 2.628 2.676 ( -3.292 -1.900 0.565) 3.843 2.798 ( 1.596 0.922 0.634) 1.949 3.346 ( -6.594 -3.807 -2.411) 7.987 4.273 ( -0.348 -0.201 0.770) 0.869 4.498 ( 8.711 5.029 -2.118) 10.279 5.556 ( -12.322 -7.114 -1.146) 14.274 6.503 ( -6.713 -3.876 1.456) 7.887 7.230 ( 4.297 2.481 -6.117) 7.876 7.803 ( -2.907 -1.678 1.111) 3.536 8.138 ( -2.237 -1.292 1.334) 2.907 8.880 ( -3.958 -2.285 -0.026) 4.571 9.173 ( -0.509 -0.294 -1.042) 1.196 ======================= Grid point 221 (34/144) ======================= q-point: (-0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -4.684 -2.704 3.271) 6.321 1.907 ( -3.427 -1.978 -4.255) 5.811 2.549 ( 0.316 0.182 -1.619) 1.659 2.587 ( -4.514 -2.606 -1.752) 5.499 2.812 ( -0.114 -0.066 1.449) 1.455 3.188 ( -6.320 -3.649 0.655) 7.327 4.258 ( -0.867 -0.501 0.757) 1.256 4.743 ( 10.988 6.344 -1.412) 12.766 5.224 ( -15.396 -8.889 -2.931) 18.017 6.311 ( -9.846 -5.684 3.935) 12.030 7.335 ( 4.717 2.723 -5.610) 7.820 7.712 ( -5.046 -2.913 0.695) 5.868 8.068 ( -3.886 -2.244 1.264) 4.662 8.742 ( -8.281 -4.781 0.776) 9.593 9.141 ( -2.289 -1.321 -1.723) 3.155 ======================= Grid point 222 (35/144) ======================= q-point: (-0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -9.346 -5.396 6.483) 12.590 1.766 ( -9.835 -5.678 -2.473) 11.623 2.480 ( -4.882 -2.819 -3.978) 6.900 2.498 ( -4.007 -2.313 -6.034) 7.603 2.839 ( 2.706 1.562 1.727) 3.570 3.037 ( -8.942 -5.163 5.522) 11.709 4.239 ( -0.702 -0.405 0.643) 1.034 4.716 ( -13.778 -7.955 -0.396) 15.914 5.161 ( 11.002 6.352 -4.331) 13.422 6.082 ( -10.100 -5.831 7.822) 14.042 7.434 ( 4.086 2.359 -5.000) 6.875 7.584 ( -6.103 -3.523 0.147) 7.048 7.969 ( -4.849 -2.800 1.441) 5.782 8.514 ( -11.810 -6.818 1.603) 13.731 9.075 ( -3.545 -2.047 -2.793) 4.956 ======================= Grid point 223 (36/144) ======================= q-point: (-0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -13.475 -7.780 9.433) 18.196 1.468 ( -16.061 -9.273 0.901) 18.568 2.376 ( -4.197 -2.423 -5.448) 7.291 2.385 ( -7.924 -4.575 -4.429) 10.165 2.715 ( -17.027 -9.831 8.398) 21.380 2.932 ( 3.675 2.122 -0.462) 4.268 4.228 ( -0.266 -0.154 0.767) 0.826 4.439 ( -9.224 -5.325 -0.663) 10.671 5.426 ( 10.136 5.852 -5.064) 12.753 5.894 ( -5.122 -2.957 14.010) 15.207 7.449 ( -5.757 -3.324 -0.369) 6.658 7.519 ( 3.531 2.039 -3.904) 5.645 7.855 ( -5.166 -2.983 1.885) 6.256 8.227 ( -13.431 -7.754 2.518) 15.712 8.986 ( -4.298 -2.481 -4.302) 6.567 ======================= Grid point 224 (37/144) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -15.585 -8.998 13.034) 22.221 1.081 ( -17.723 -10.232 6.668) 21.524 1.964 ( -28.569 -16.494 13.651) 35.702 2.298 ( -2.578 -1.488 -6.198) 6.876 2.445 ( -6.509 -3.758 -2.708) 7.988 3.022 ( 3.995 2.306 -1.762) 4.937 4.225 ( -0.040 -0.023 1.210) 1.210 4.299 ( -3.974 -2.295 0.188) 4.593 5.531 ( 0.242 0.140 -0.706) 0.760 5.948 ( 9.965 5.754 17.622) 21.047 7.337 ( -4.028 -2.325 -0.699) 4.703 7.588 ( 2.347 1.355 -2.881) 3.955 7.742 ( -4.802 -2.773 2.421) 6.051 7.938 ( -11.503 -6.642 4.066) 13.891 8.875 ( -6.056 -3.496 -7.676) 10.383 ======================= Grid point 225 (38/144) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -14.261 -8.234 16.471) 23.291 0.716 ( -13.373 -7.721 19.179) 24.623 1.289 ( -28.144 -16.249 27.920) 42.844 2.262 ( -0.648 -0.374 -6.331) 6.375 2.331 ( -4.122 -2.380 -4.668) 6.667 3.108 ( 3.698 2.135 -0.968) 4.378 4.224 ( -0.154 -0.089 1.653) 1.663 4.236 ( -1.824 -1.053 0.947) 2.310 5.574 ( 5.011 2.893 0.951) 5.864 6.325 ( 27.748 16.021 29.691) 43.683 7.275 ( -1.381 -0.797 -0.730) 1.754 7.587 ( -3.082 -1.779 -4.123) 5.447 7.647 ( -3.555 -2.052 2.738) 4.934 7.765 ( -3.085 -1.781 6.944) 7.804 8.653 ( -17.142 -9.897 -15.883) 25.379 ======================= Grid point 227 (39/144) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 7.308 17.287 13.025) 22.845 0.972 ( 9.544 16.702 9.141) 21.298 1.773 ( 16.382 29.720 17.208) 38.049 2.327 ( 5.065 2.082 -5.964) 8.097 2.395 ( 1.958 5.297 -3.678) 6.740 3.048 ( -2.062 -4.057 -1.445) 4.775 4.206 ( -1.219 0.268 0.695) 1.428 4.319 ( 5.586 3.167 1.513) 6.597 5.520 ( -1.319 -0.177 1.892) 2.314 6.041 ( -5.192 -13.601 18.931) 23.882 7.359 ( 5.760 2.836 -0.192) 6.423 7.594 ( -1.304 -1.075 -3.653) 4.025 7.668 ( -0.494 5.642 2.288) 6.109 7.873 ( 4.528 9.919 4.983) 11.989 8.821 ( 2.947 7.061 -9.821) 12.450 ======================= Grid point 228 (40/144) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 8.328 15.610 8.190) 19.496 1.313 ( 11.988 14.330 1.670) 18.758 2.280 ( 14.298 14.693 3.025) 20.724 2.445 ( 4.674 5.299 -3.961) 8.100 2.519 ( 6.651 7.473 1.966) 10.196 2.966 ( -3.033 -3.840 -0.434) 4.912 4.191 ( -0.771 0.312 -0.252) 0.869 4.485 ( 9.077 5.685 2.943) 11.107 5.505 ( -1.356 -2.348 -2.957) 4.012 5.897 ( -0.863 -3.002 16.068) 16.369 7.487 ( 3.907 3.639 -0.007) 5.339 7.544 ( -1.436 -1.331 -3.050) 3.624 7.750 ( 3.439 5.736 1.298) 6.813 8.091 ( 8.073 11.881 1.988) 14.501 8.909 ( 2.457 2.968 -6.420) 7.487 ======================= Grid point 229 (41/144) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 5.828 13.042 4.323) 14.925 1.620 ( 9.812 9.866 -3.220) 14.282 2.508 ( 7.072 3.223 -5.239) 9.373 2.587 ( 4.856 6.211 -3.984) 8.833 2.739 ( 6.051 6.992 7.165) 11.698 2.881 ( -2.293 -2.345 0.480) 3.315 4.189 ( -0.060 0.802 -0.897) 1.205 4.723 ( 10.138 7.362 3.018) 12.887 5.401 ( -3.088 -7.128 0.737) 7.803 5.975 ( 6.809 5.960 10.051) 13.524 7.444 ( -3.277 -3.960 -5.474) 7.509 7.634 ( 2.988 7.630 1.957) 8.424 7.882 ( 5.156 5.918 0.519) 7.866 8.352 ( 9.853 9.857 0.175) 13.938 8.974 ( 2.855 1.397 -5.077) 5.990 ======================= Grid point 230 (42/144) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 2.788 10.306 1.209) 10.745 1.820 ( 5.483 5.037 -5.393) 9.193 2.651 ( 5.117 4.127 -2.593) 7.067 2.686 ( -0.812 -0.184 -0.549) 0.997 2.775 ( 0.491 2.732 3.193) 4.231 2.922 ( 4.882 2.449 -1.904) 5.785 4.207 ( 0.727 1.701 -0.967) 2.087 4.844 ( -2.893 -0.447 -0.369) 2.951 5.394 ( 8.776 0.097 6.844) 11.130 6.184 ( 9.436 7.038 4.911) 12.755 7.342 ( -3.900 -4.448 -6.702) 8.939 7.751 ( 1.648 8.012 2.141) 8.455 8.023 ( 4.303 6.093 0.635) 7.486 8.596 ( 9.297 6.437 -0.771) 11.334 9.035 ( 3.159 0.751 -4.095) 5.226 ======================= Grid point 231 (43/144) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 0.667 7.930 -0.803) 7.998 1.922 ( 2.729 2.797 -4.989) 6.338 2.594 ( -4.066 -4.082 2.721) 6.372 2.742 ( 0.693 3.377 -0.274) 3.458 2.809 ( -1.801 3.584 1.044) 4.145 3.093 ( 11.135 3.629 -5.319) 12.862 4.245 ( 1.048 2.888 -0.577) 3.126 4.686 ( -9.994 -4.344 -0.009) 10.897 5.597 ( 10.786 1.113 5.593) 12.201 6.403 ( 8.646 5.593 1.902) 10.472 7.233 ( -3.510 -4.755 -7.244) 9.349 7.840 ( 0.027 7.257 1.969) 7.520 8.136 ( 2.002 5.731 1.100) 6.169 8.780 ( 7.000 2.851 -0.995) 7.623 9.093 ( 2.962 0.530 -2.860) 4.152 ======================= Grid point 232 (44/144) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -0.614 5.936 -1.397) 6.129 1.974 ( 0.606 1.867 -4.006) 4.461 2.507 ( -1.953 -2.492 2.606) 4.101 2.752 ( -0.660 0.846 -1.145) 1.570 2.809 ( -3.233 4.770 2.062) 6.120 3.300 ( 9.157 0.603 -4.851) 10.380 4.296 ( 0.481 4.963 -0.184) 4.990 4.485 ( -8.245 -2.923 -0.032) 8.747 5.712 ( 3.542 -3.695 2.488) 5.691 6.558 ( 4.056 2.510 0.458) 4.792 7.150 ( -0.596 -3.791 -7.102) 8.072 7.887 ( -2.125 5.867 1.731) 6.476 8.197 ( -0.857 4.792 1.448) 5.079 8.882 ( 3.612 -0.312 -0.679) 3.689 9.140 ( 2.164 0.071 -1.648) 2.721 ======================= Grid point 233 (45/144) ======================= q-point: (-0.50 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -1.994 4.090 -0.618) 4.592 1.976 ( -1.553 0.536 -3.849) 4.185 2.491 ( 1.360 0.032 1.970) 2.394 2.753 ( -2.320 2.528 -0.422) 3.457 2.793 ( -1.892 2.871 1.237) 3.654 3.358 ( -0.039 -5.608 -3.150) 6.432 4.321 ( -4.088 3.458 0.541) 5.381 4.439 ( 4.354 4.451 -1.554) 6.417 5.635 ( -5.609 -8.252 -0.157) 9.979 6.562 ( -3.762 -2.109 0.536) 4.346 7.161 ( 4.566 -0.935 -6.492) 7.992 7.880 ( -4.647 4.231 1.445) 6.449 8.200 ( -3.568 3.471 1.534) 5.208 8.893 ( -0.485 -2.820 -0.096) 2.863 9.162 ( 0.838 -1.073 -1.088) 1.743 ======================= Grid point 234 (46/144) ======================= q-point: (-0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -4.698 2.367 1.511) 5.473 1.939 ( -2.541 -0.972 -4.283) 5.074 2.536 ( 2.267 1.388 0.428) 2.693 2.696 ( -7.166 3.665 -0.750) 8.084 2.808 ( 0.325 0.064 0.759) 0.828 3.231 ( -5.113 -7.406 -1.276) 9.089 4.284 ( -2.404 0.745 0.644) 2.598 4.641 ( 9.836 9.391 -1.615) 13.695 5.379 ( -13.210 -10.427 -1.815) 16.927 6.417 ( -8.624 -4.650 2.257) 10.054 7.258 ( 6.276 0.525 -6.018) 8.711 7.815 ( -7.020 2.787 1.025) 7.622 8.148 ( -5.597 1.912 1.517) 6.106 8.811 ( -5.023 -4.560 0.566) 6.807 9.145 ( -0.693 -2.589 -1.453) 3.048 ======================= Grid point 235 (47/144) ======================= q-point: (-0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( -9.177 0.112 4.244) 10.111 1.859 ( -5.827 -2.760 -3.780) 7.474 2.544 ( -3.231 -0.442 -3.783) 4.994 2.598 ( -8.087 3.121 -2.800) 9.109 2.805 ( 1.452 -0.582 1.534) 2.191 3.093 ( -4.282 -5.864 2.817) 7.788 4.253 ( -1.530 -0.290 0.559) 1.655 4.862 ( -1.852 4.687 0.634) 5.080 5.079 ( -3.075 -4.331 -4.183) 6.761 6.205 ( -10.538 -4.956 5.330) 12.807 7.365 ( 5.662 0.606 -5.662) 8.030 7.704 ( -8.621 1.953 0.442) 8.850 8.053 ( -6.679 0.155 1.668) 6.886 8.638 ( -9.560 -5.415 1.218) 11.054 9.092 ( -1.935 -3.595 -2.429) 4.750 ======================= Grid point 236 (48/144) ======================= q-point: (-0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -13.841 -2.105 6.586) 15.472 1.659 ( -13.722 -4.686 -1.238) 14.553 2.450 ( -5.439 -1.190 -6.345) 8.441 2.490 ( -7.805 1.944 -4.414) 9.175 2.847 ( -0.700 -2.197 3.951) 4.575 2.919 ( -7.127 -4.707 4.201) 9.518 4.228 ( -0.653 -0.904 0.400) 1.185 4.614 ( -15.337 -1.976 -0.110) 15.464 5.280 ( 13.199 5.427 -3.566) 14.710 5.987 ( -9.458 -3.614 9.914) 14.171 7.457 ( 4.555 0.246 -4.894) 6.690 7.573 ( -8.749 2.029 -0.239) 8.985 7.931 ( -6.802 -1.786 2.080) 7.334 8.393 ( -13.138 -5.107 1.831) 14.214 9.016 ( -2.797 -3.528 -3.657) 5.801 ======================= Grid point 237 (49/144) ======================= q-point: (-0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -17.377 -3.063 9.341) 19.965 1.329 ( -19.110 -4.566 2.553) 19.813 2.282 ( -17.429 -4.547 1.729) 18.095 2.385 ( -6.385 2.948 -5.251) 8.777 2.559 ( -13.628 -5.365 4.224) 15.243 2.963 ( 4.681 0.913 -0.978) 4.869 4.213 ( 0.108 -1.264 0.445) 1.345 4.411 ( -9.102 1.962 0.682) 9.336 5.495 ( 5.821 1.451 -4.370) 7.422 5.876 ( 0.812 0.777 16.214) 16.252 7.441 ( -7.324 2.131 -0.659) 7.656 7.543 ( 3.502 0.533 -3.647) 5.084 7.795 ( -6.082 -3.529 2.516) 7.469 8.115 ( -14.311 -3.406 2.661) 14.950 8.930 ( -3.957 -2.636 -5.582) 7.333 ======================= Grid point 242 (50/144) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 6.647 14.229 5.484) 16.635 1.597 ( 6.361 13.991 -1.491) 15.442 2.445 ( 4.488 5.099 -6.624) 9.488 2.548 ( 7.067 5.922 -3.310) 9.796 2.757 ( 2.244 11.750 7.698) 14.225 2.892 ( -1.871 -2.648 0.258) 3.252 4.205 ( -0.676 1.223 -0.301) 1.429 4.635 ( 9.877 10.178 1.703) 14.284 5.363 ( -3.010 -11.393 -1.903) 11.936 5.949 ( 3.945 7.387 10.866) 13.719 7.455 ( -2.680 -4.008 -5.316) 7.177 7.629 ( 6.832 6.912 0.163) 9.720 7.887 ( 2.223 8.055 2.386) 8.690 8.331 ( 5.715 12.319 1.305) 13.642 8.964 ( 0.209 2.783 -4.694) 5.461 ======================= Grid point 243 (51/144) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 3.622 11.967 2.622) 12.775 1.794 ( 4.384 7.777 -4.161) 9.850 2.585 ( 6.520 4.383 -6.587) 10.252 2.704 ( 2.078 4.585 -1.135) 5.161 2.784 ( 0.397 0.723 3.806) 3.894 2.906 ( 0.303 3.361 1.235) 3.593 4.218 ( 0.238 2.297 -0.678) 2.407 4.868 ( 3.346 6.814 -0.321) 7.598 5.246 ( 4.230 -7.664 3.779) 9.534 6.122 ( 6.711 8.646 5.937) 12.451 7.357 ( -3.558 -5.050 -6.563) 9.013 7.803 ( 3.975 9.297 1.568) 10.232 8.019 ( 3.917 7.949 1.585) 9.002 8.535 ( 6.198 8.541 0.343) 10.558 8.998 ( 1.654 1.315 -4.120) 4.630 ======================= Grid point 244 (52/144) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 0.307 9.950 0.526) 9.969 1.908 ( 2.704 4.482 -4.378) 6.824 2.611 ( -2.940 -4.914 1.317) 5.876 2.772 ( 2.014 6.902 -2.622) 7.653 2.873 ( 0.074 5.412 1.515) 5.620 2.958 ( 6.807 1.582 -3.179) 7.678 4.259 ( 1.130 3.809 -0.646) 4.025 4.811 ( -8.503 -2.250 -1.016) 8.855 5.394 ( 13.003 -0.712 5.337) 14.074 6.324 ( 7.702 7.248 2.517) 10.872 7.240 ( -3.805 -6.084 -7.120) 10.109 7.935 ( 0.156 10.552 2.444) 10.833 8.160 ( 3.341 7.684 1.138) 8.456 8.697 ( 5.868 3.786 -0.053) 6.983 9.046 ( 2.819 0.550 -3.232) 4.324 ======================= Grid point 245 (53/144) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( -1.932 8.275 -0.298) 8.503 1.984 ( 1.467 3.817 -3.587) 5.439 2.511 ( -2.563 -4.492 1.983) 5.539 2.792 ( -2.761 2.004 -1.811) 3.863 2.921 ( -1.890 7.309 1.474) 7.692 3.133 ( 10.329 0.280 -4.533) 11.284 4.329 ( 1.709 5.600 -0.529) 5.878 4.628 ( -10.315 -1.011 -0.151) 10.366 5.561 ( 8.890 -4.933 3.044) 10.613 6.505 ( 6.079 4.948 0.326) 7.845 7.122 ( -2.325 -6.535 -7.052) 9.892 8.013 ( -2.916 10.120 2.464) 10.816 8.267 ( 0.349 7.481 1.365) 7.612 8.802 ( 4.735 -0.632 0.073) 4.778 9.098 ( 2.768 -0.023 -2.135) 3.496 ======================= Grid point 246 (54/144) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( -3.088 5.744 -1.069) 6.608 2.021 ( -1.551 3.579 -2.299) 4.528 2.461 ( 0.960 -2.257 1.745) 3.010 2.775 ( -0.861 1.673 -1.860) 2.646 2.932 ( -5.176 7.234 1.391) 9.003 3.253 ( 5.555 -5.122 -3.445) 8.304 4.424 ( 2.278 3.623 -0.838) 4.361 4.474 ( -8.074 5.981 0.064) 10.048 5.581 ( 1.741 -9.391 0.662) 9.574 6.590 ( -0.438 0.936 -0.442) 1.125 7.067 ( 3.130 -4.434 -6.607) 8.550 8.032 ( -5.635 8.688 2.115) 10.569 8.311 ( -3.316 6.437 1.680) 7.434 8.843 ( 2.539 -3.576 0.471) 4.411 9.130 ( 1.551 -1.137 -1.385) 2.370 ======================= Grid point 248 (55/144) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( -3.523 1.732 -2.839) 4.845 2.006 ( -4.551 3.900 -0.147) 5.995 2.495 ( 3.650 0.338 1.404) 3.926 2.792 ( 0.218 1.790 -1.855) 2.587 2.891 ( -7.329 6.184 0.860) 9.628 3.211 ( -1.747 -8.826 -2.219) 9.267 4.356 ( -5.001 0.639 0.092) 5.042 4.606 ( 5.718 11.234 -0.824) 12.632 5.443 ( -6.155 -10.710 -0.906) 12.386 6.510 ( -6.891 -2.835 0.458) 7.466 7.137 ( 7.393 -1.384 -6.298) 9.810 7.992 ( -8.099 6.909 1.621) 10.768 8.281 ( -6.251 4.207 1.868) 7.763 8.817 ( -0.961 -4.597 0.868) 4.776 9.124 ( -0.055 -2.688 -1.443) 3.051 ======================= Grid point 249 (56/144) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( -4.097 -0.914 -4.314) 6.020 1.937 ( -7.647 2.934 2.269) 8.499 2.564 ( 2.226 1.506 -0.546) 2.743 2.777 ( -5.302 2.205 -2.487) 6.258 2.816 ( -5.915 2.546 0.541) 6.463 3.080 ( -2.428 -7.740 0.114) 8.113 4.290 ( -3.310 -0.160 0.271) 3.325 4.841 ( 9.412 10.224 -0.369) 13.901 5.185 ( -12.734 -8.262 -1.323) 15.237 6.335 ( -9.745 -3.432 2.806) 10.706 7.257 ( 7.327 -0.444 -6.309) 9.679 7.898 ( -9.879 5.224 0.995) 11.219 8.187 ( -7.938 1.291 2.100) 8.312 8.721 ( -5.515 -4.122 1.135) 6.978 9.080 ( -1.236 -3.618 -2.300) 4.462 ======================= Grid point 250 (57/144) ======================= q-point: (-0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -11.397 -0.270 1.812) 11.543 1.817 ( -8.678 -1.336 -1.614) 8.927 2.544 ( -5.847 0.740 -5.979) 8.396 2.672 ( -9.523 3.591 -2.382) 10.452 2.792 ( 2.740 -0.754 2.174) 3.578 2.976 ( -3.896 -5.503 3.383) 7.543 4.239 ( -1.979 -1.060 0.005) 2.245 4.882 ( -16.442 -1.087 0.335) 16.482 5.111 ( 12.391 5.983 -0.926) 13.791 6.131 ( -10.761 -2.330 6.105) 12.589 7.366 ( 6.081 -0.330 -6.144) 8.651 7.769 ( -10.470 3.807 0.382) 11.147 8.047 ( -8.476 -1.300 2.418) 8.909 8.553 ( -10.184 -2.891 1.211) 10.656 9.021 ( -1.841 -2.985 -3.464) 4.929 ======================= Grid point 258 (58/144) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 2.425 4.844 -4.479) 7.029 1.964 ( 3.554 8.031 2.123) 9.035 2.595 ( -0.394 -3.793 -0.500) 3.846 2.785 ( 3.513 5.818 -3.706) 7.741 2.883 ( 6.570 6.610 0.089) 9.320 2.951 ( -4.357 2.025 0.767) 4.865 4.278 ( 1.124 3.817 -0.249) 3.987 4.921 ( -6.323 -3.172 -1.926) 7.332 5.177 ( 11.653 2.259 3.303) 12.321 6.297 ( 4.856 9.050 2.899) 10.672 7.247 ( -4.209 -6.353 -6.763) 10.189 7.980 ( 6.902 8.518 1.507) 11.067 8.180 ( 3.116 8.296 2.128) 9.114 8.672 ( 2.361 5.372 0.955) 5.945 9.030 ( 0.015 1.986 -3.117) 3.696 ======================= Grid point 259 (59/144) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 2.483 4.748 -3.554) 6.430 2.068 ( 0.249 7.039 0.967) 7.109 2.507 ( -2.927 -5.658 1.336) 6.508 2.885 ( -5.160 2.734 -1.182) 5.958 2.940 ( 7.348 3.057 -4.025) 8.918 3.027 ( 3.376 5.294 0.027) 6.279 4.349 ( 1.964 4.987 -0.355) 5.372 4.786 ( -7.588 0.381 -0.752) 7.634 5.350 ( 9.316 -3.905 2.312) 10.362 6.464 ( 5.453 7.101 0.309) 8.958 7.107 ( -4.075 -7.513 -6.704) 10.862 8.145 ( 1.139 10.689 2.723) 11.089 8.309 ( 3.068 7.305 1.421) 8.049 8.736 ( 2.164 0.024 1.099) 2.427 9.060 ( 1.669 0.893 -2.383) 3.043 ======================= Grid point 260 (60/144) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 0.110 5.105 -2.658) 5.756 2.114 ( -2.148 6.045 0.705) 6.454 2.419 ( -0.477 -5.046 0.961) 5.159 2.833 ( -3.495 2.472 -1.781) 4.637 3.058 ( 0.535 5.184 -0.817) 5.276 3.106 ( 4.544 -1.947 -2.246) 5.430 4.426 ( 1.615 3.139 -0.350) 3.548 4.686 ( -8.337 7.787 -0.479) 11.418 5.411 ( 6.221 -10.114 0.867) 11.906 6.599 ( 2.612 4.855 -1.339) 5.674 6.985 ( -0.620 -7.351 -6.170) 9.618 8.220 ( -4.571 10.886 2.771) 12.127 8.410 ( 0.079 6.701 1.526) 6.873 8.753 ( 2.815 -4.450 1.434) 5.457 9.093 ( 1.680 -0.415 -1.656) 2.395 ======================= Grid point 261 (61/144) ======================= q-point: (-0.57 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -4.728 2.495 -2.625) 5.955 2.122 ( -3.474 4.696 0.745) 5.888 2.419 ( 4.412 -2.007 0.990) 4.947 2.822 ( -1.212 3.312 -2.208) 4.161 3.062 ( -5.483 5.367 0.253) 7.676 3.124 ( 2.231 -7.395 -2.525) 8.127 4.431 ( -2.793 -0.136 -0.291) 2.812 4.691 ( -2.550 12.237 -0.305) 12.503 5.374 ( 1.794 -10.876 -0.361) 11.029 6.599 ( -5.404 0.131 -1.349) 5.571 6.990 ( 7.143 -3.157 -5.927) 9.804 8.208 ( -8.096 8.871 2.282) 12.225 8.421 ( -5.056 3.980 1.932) 6.718 8.755 ( 2.813 -4.871 1.606) 5.850 9.100 ( 0.274 -1.723 -1.475) 2.284 ======================= Grid point 262 (62/144) ======================= q-point: (-0.50 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -5.046 0.370 -3.514) 6.160 2.079 ( -5.811 2.239 1.227) 6.347 2.501 ( 5.676 0.288 1.138) 5.797 2.841 ( -1.607 3.616 -2.891) 4.901 2.991 ( -7.181 2.724 -0.194) 7.683 3.040 ( -2.689 -7.548 -1.429) 8.139 4.359 ( -4.798 -0.219 -0.119) 4.805 4.804 ( 4.147 6.626 -0.276) 7.821 5.274 ( -4.392 -4.206 -0.104) 6.082 6.466 ( -8.677 -1.396 0.381) 8.797 7.114 ( 8.713 -0.876 -6.372) 10.830 8.123 ( -10.215 5.591 1.823) 11.787 8.329 ( -7.679 0.033 2.165) 7.978 8.741 ( -0.702 -2.471 1.442) 2.946 9.072 ( -1.161 -2.131 -2.069) 3.189 ======================= Grid point 273 (63/144) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 3.437 5.519 -2.238) 6.876 2.169 ( 1.635 3.341 0.906) 3.828 2.395 ( -3.351 -5.736 0.604) 6.670 2.892 ( 1.920 -0.244 -1.983) 2.771 3.001 ( -1.832 1.902 -3.094) 4.068 3.122 ( 2.672 3.866 0.076) 4.700 4.429 ( 1.444 2.738 -0.171) 3.100 4.838 ( 1.514 4.538 -0.470) 4.807 5.252 ( -0.842 -5.552 0.113) 5.616 6.600 ( 3.968 6.849 -1.762) 8.109 6.956 ( -4.699 -7.740 -5.703) 10.701 8.332 ( 5.973 7.918 2.644) 10.265 8.435 ( 1.718 5.640 1.711) 6.139 8.699 ( -1.982 -3.582 2.057) 4.582 9.077 ( 0.134 0.748 -1.690) 1.853 ======================= Grid point 274 (64/144) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -3.295 5.120 -1.578) 6.290 2.197 ( -1.081 2.408 1.079) 2.852 2.316 ( 3.019 -5.135 -0.123) 5.958 2.896 ( -2.905 3.995 -2.134) 5.381 3.009 ( 3.653 -4.926 -2.541) 6.638 3.162 ( -1.600 2.596 -0.204) 3.056 4.454 ( -0.232 0.431 -0.054) 0.492 4.898 ( -6.405 12.059 -0.549) 13.665 5.189 ( 5.891 -11.709 -0.307) 13.111 6.696 ( -2.859 4.861 -3.003) 6.389 6.849 ( 3.624 -6.085 -4.881) 8.602 8.420 ( -5.971 9.119 2.495) 11.182 8.506 ( -0.471 2.470 1.698) 3.034 8.638 ( 3.549 -6.560 2.601) 7.899 9.084 ( 0.297 -0.375 -1.453) 1.530 ======================= Grid point 422 (65/144) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.000 -0.000 22.501) 22.501 1.028 ( 0.000 0.000 22.501) 22.501 1.701 ( -0.000 -0.000 32.994) 32.994 2.094 ( 0.000 0.000 -10.761) 10.761 2.094 ( 0.000 -0.000 -10.761) 10.761 3.147 ( -0.000 0.000 -1.316) 1.316 4.257 ( 0.000 0.000 1.947) 1.947 4.257 ( 0.000 0.000 1.947) 1.947 5.449 ( -0.000 0.000 -11.611) 11.611 7.272 ( 0.000 -0.000 0.001) 0.001 7.272 ( 0.000 -0.000 0.001) 0.001 7.547 ( -0.000 0.000 -1.104) 1.104 7.648 ( 0.000 -0.000 2.711) 2.711 7.648 ( 0.000 -0.000 2.711) 2.711 8.266 ( 0.000 0.000 8.777) 8.777 ======================= Grid point 423 (66/144) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 6.478 3.740 20.099) 21.446 1.122 ( 6.168 3.561 20.069) 21.296 1.874 ( 13.370 7.719 24.229) 28.729 2.138 ( 6.049 3.492 -8.163) 10.743 2.149 ( 3.413 1.970 -10.077) 10.820 3.101 ( -3.425 -1.978 -0.720) 4.020 4.237 ( -1.291 -0.745 1.751) 2.300 4.309 ( 4.303 2.485 2.113) 5.400 5.431 ( -1.234 -0.713 -10.067) 10.167 6.843 ( -23.780 -13.730 16.978) 32.284 7.330 ( 3.719 2.147 -0.430) 4.316 7.445 ( 1.770 1.022 -5.690) 6.046 7.647 ( 1.193 0.689 2.990) 3.292 7.957 ( 5.826 3.364 8.762) 11.047 8.413 ( 11.490 6.634 -6.581) 14.810 ======================= Grid point 424 (67/144) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 7.851 4.533 12.791) 15.678 1.282 ( 9.393 5.423 15.477) 18.899 2.132 ( 8.183 4.725 -3.080) 9.938 2.247 ( 5.303 3.062 -8.524) 10.495 2.412 ( 16.924 9.771 9.388) 21.680 3.024 ( -3.104 -1.792 0.161) 3.588 4.204 ( -1.439 -0.831 1.063) 1.973 4.451 ( 8.204 4.736 2.695) 9.849 5.409 ( -0.657 -0.379 -8.379) 8.413 6.430 ( -12.965 -7.485 19.511) 24.593 7.431 ( 5.107 2.949 -0.396) 5.910 7.475 ( -0.767 -0.443 -5.678) 5.747 7.703 ( 3.777 2.180 2.658) 5.107 8.044 ( 5.210 3.008 8.681) 10.562 8.646 ( 8.324 4.806 -9.944) 13.830 ======================= Grid point 425 (68/144) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 7.777 4.490 3.259) 9.553 1.482 ( 7.898 4.560 10.605) 13.987 2.296 ( 7.280 4.203 -8.504) 11.957 2.387 ( 7.097 4.097 -5.997) 10.155 2.748 ( 11.213 6.474 8.172) 15.311 2.962 ( -2.601 -1.501 1.966) 3.589 4.179 ( -0.719 -0.415 0.375) 0.911 4.666 ( 10.359 5.981 3.011) 12.335 5.395 ( -0.616 -0.355 -7.049) 7.084 6.251 ( -3.164 -1.827 16.735) 17.129 7.398 ( -5.348 -3.087 -6.181) 8.737 7.552 ( 5.513 3.183 0.143) 6.367 7.811 ( 5.699 3.290 1.942) 6.861 8.226 ( 10.257 5.922 4.102) 12.534 8.796 ( 5.463 3.154 -7.288) 9.638 ======================= Grid point 426 (69/144) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 5.909 3.412 -4.185) 8.005 1.626 ( 4.949 2.857 5.966) 8.261 2.476 ( 8.734 5.043 -6.643) 12.077 2.553 ( 7.315 4.223 -2.987) 8.959 2.881 ( -1.110 -0.641 0.786) 1.504 2.912 ( 0.470 0.271 6.235) 6.259 4.177 ( 0.624 0.360 0.111) 0.729 4.839 ( 2.619 1.512 0.854) 3.142 5.424 ( 4.994 2.883 -2.694) 6.365 6.269 ( 4.017 2.319 11.450) 12.354 7.265 ( -6.118 -3.532 -7.773) 10.504 7.673 ( 5.161 2.979 0.783) 6.010 7.948 ( 6.211 3.586 1.451) 7.318 8.468 ( 10.747 6.205 1.698) 12.525 8.904 ( 4.368 2.522 -5.172) 7.224 ======================= Grid point 427 (70/144) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 2.925 1.689 2.196) 4.029 1.731 ( 4.571 2.639 -6.892) 8.681 2.643 ( 3.949 2.280 -2.921) 5.415 2.697 ( 5.159 2.979 -0.460) 5.975 2.799 ( -4.140 -2.390 2.525) 5.407 2.961 ( 4.811 2.778 0.163) 5.558 4.205 ( 1.797 1.037 0.308) 2.098 4.762 ( -7.957 -4.594 -1.277) 9.277 5.611 ( 9.491 5.480 0.188) 10.961 6.395 ( 6.496 3.750 6.236) 9.754 7.133 ( -5.482 -3.165 -8.744) 10.794 7.778 ( 4.085 2.358 1.248) 4.879 8.077 ( 5.114 2.953 1.434) 6.077 8.689 ( 8.638 4.987 0.806) 10.007 8.996 ( 3.835 2.214 -3.783) 5.824 ======================= Grid point 428 (71/144) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 2.141 1.236 -0.404) 2.505 1.820 ( 3.150 1.819 -6.568) 7.508 2.623 ( -3.603 -2.080 2.828) 5.031 2.734 ( -1.489 -0.860 -1.994) 2.633 2.776 ( 1.804 1.042 1.276) 2.443 3.150 ( 10.145 5.857 -1.679) 11.834 4.249 ( 1.887 1.089 0.609) 2.262 4.548 ( -9.882 -5.705 -2.085) 11.599 5.772 ( 3.932 2.270 0.487) 4.566 6.534 ( 5.304 3.062 2.719) 6.701 7.028 ( -3.591 -2.073 -8.994) 9.904 7.850 ( 2.211 1.277 1.527) 2.975 8.168 ( 2.802 1.618 1.657) 3.636 8.846 ( 5.169 2.984 0.672) 6.006 9.073 ( 2.914 1.682 -3.080) 4.562 ======================= Grid point 429 (72/144) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 1.843 1.064 -1.714) 2.732 1.859 ( 0.146 0.085 -6.068) 6.071 2.558 ( -1.500 -0.866 3.093) 3.545 2.736 ( 1.775 1.025 -2.283) 3.068 2.778 ( -1.576 -0.910 2.242) 2.887 3.323 ( 3.349 1.934 -2.158) 4.429 4.281 ( 0.814 0.470 0.618) 1.125 4.384 ( -2.980 -1.721 -2.430) 4.213 5.766 ( -4.615 -2.665 1.086) 5.439 6.601 ( 0.072 0.041 1.287) 1.290 6.995 ( 1.152 0.665 -8.817) 8.917 7.872 ( -0.321 -0.185 1.665) 1.706 8.199 ( 0.010 0.006 1.782) 1.782 8.915 ( 0.952 0.550 0.729) 1.319 9.120 ( 1.122 0.648 -3.194) 3.446 ======================= Grid point 431 (73/144) ======================= q-point: (-0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -2.001 -1.155 -6.669) 7.058 1.845 ( 0.987 0.570 -1.465) 1.856 2.555 ( 0.655 0.378 2.440) 2.555 2.707 ( -4.625 -2.670 2.230) 5.787 2.801 ( 3.248 1.875 -0.590) 3.797 3.270 ( -6.498 -3.752 -3.978) 8.493 4.284 ( -0.538 -0.310 0.235) 0.664 4.459 ( 8.974 5.181 -1.501) 10.470 5.572 ( -12.336 -7.122 2.476) 14.458 6.541 ( -4.792 -2.767 2.217) 5.961 7.069 ( 4.679 2.701 -8.557) 10.120 7.834 ( -3.056 -1.764 1.715) 3.923 8.171 ( -2.461 -1.421 1.611) 3.267 8.887 ( -3.448 -1.991 0.870) 4.076 9.118 ( -1.285 -0.742 -4.122) 4.381 ======================= Grid point 432 (74/144) ======================= q-point: (-0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -2.860 -1.651 -7.322) 8.033 1.845 ( -1.243 -0.718 0.820) 1.653 2.537 ( -3.757 -2.169 0.307) 4.349 2.575 ( -7.034 -4.061 0.730) 8.155 2.842 ( 0.477 0.275 1.267) 1.381 3.153 ( -2.226 -1.285 -3.425) 4.282 4.263 ( -1.161 -0.670 -0.297) 1.373 4.715 ( 12.116 6.995 -1.053) 14.030 5.240 ( -16.062 -9.273 4.169) 19.010 6.412 ( -6.278 -3.624 5.489) 9.093 7.181 ( 5.096 2.942 -8.481) 10.322 7.739 ( -5.322 -3.072 1.696) 6.375 8.096 ( -4.079 -2.355 1.217) 4.865 8.762 ( -7.680 -4.434 1.143) 8.941 9.065 ( -3.320 -1.917 -5.337) 6.572 ======================= Grid point 433 (75/144) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -5.841 -3.372 -4.662) 8.199 1.777 ( -5.093 -2.940 5.564) 8.096 2.391 ( -7.450 -4.301 -4.025) 9.497 2.404 ( -7.818 -4.514 -2.748) 9.437 2.869 ( 2.102 1.213 1.278) 2.743 3.113 ( -3.865 -2.231 1.577) 4.733 4.240 ( -0.728 -0.420 -0.562) 1.012 4.765 ( -12.763 -7.369 4.888) 15.526 5.093 ( 8.548 4.935 -2.076) 10.086 6.281 ( -4.839 -2.794 10.555) 11.943 7.294 ( 5.060 2.921 -7.839) 9.776 7.604 ( -6.458 -3.729 1.580) 7.623 7.995 ( -4.785 -2.762 0.897) 5.597 8.549 ( -11.006 -6.354 1.685) 12.820 8.975 ( -4.592 -2.651 -6.344) 8.268 ======================= Grid point 434 (76/144) ======================= q-point: (-0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -9.714 -5.608 3.112) 11.640 1.612 ( -9.478 -5.472 11.605) 15.951 2.243 ( -6.212 -3.587 -7.031) 10.044 2.254 ( -4.827 -2.787 -7.513) 9.355 2.891 ( -11.249 -6.495 6.273) 14.425 2.937 ( -1.220 -0.704 1.921) 2.382 4.234 ( 0.183 0.106 -0.258) 0.333 4.487 ( -9.479 -5.473 5.434) 12.220 5.301 ( 7.461 4.308 -6.665) 10.893 6.232 ( 1.584 0.914 16.777) 16.877 7.409 ( 5.078 2.932 -6.248) 8.568 7.460 ( -6.099 -3.521 1.356) 7.172 7.886 ( -4.800 -2.771 0.920) 5.618 8.286 ( -11.938 -6.892 3.133) 14.136 8.858 ( -6.010 -3.470 -7.535) 10.244 ======================= Grid point 435 (77/144) ======================= q-point: (-0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -9.724 -5.614 12.211) 16.588 1.372 ( -11.301 -6.525 16.630) 21.139 2.133 ( -3.502 -2.022 -9.621) 10.436 2.137 ( -7.083 -4.089 -2.566) 8.571 2.481 ( -19.272 -11.127 9.762) 24.300 3.001 ( 3.836 2.215 -0.314) 4.441 4.245 ( 0.691 0.399 0.557) 0.974 4.342 ( -4.174 -2.410 3.946) 6.229 5.402 ( 2.086 1.204 -8.908) 9.228 6.392 ( 13.103 7.565 20.531) 25.504 7.341 ( -4.313 -2.490 1.025) 5.085 7.501 ( 2.135 1.232 -5.319) 5.862 7.783 ( -4.272 -2.466 1.353) 5.115 8.049 ( -8.131 -4.695 6.594) 11.473 8.692 ( -9.227 -5.327 -9.251) 14.110 ======================= Grid point 436 (78/144) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -6.491 -3.748 19.422) 20.818 1.141 ( -8.438 -4.871 20.656) 22.838 1.875 ( -13.693 -7.906 24.288) 28.981 2.085 ( -0.821 -0.474 -10.634) 10.676 2.187 ( -6.993 -4.037 -7.504) 11.023 3.095 ( 4.043 2.334 -0.733) 4.726 4.258 ( 0.377 0.217 1.464) 1.527 4.276 ( -1.952 -1.127 2.578) 3.424 5.432 ( 1.112 0.642 -10.227) 10.307 6.828 ( 25.483 14.713 17.506) 34.239 7.274 ( -1.577 -0.911 0.560) 1.905 7.479 ( -3.022 -1.745 -5.925) 6.876 7.699 ( -3.135 -1.810 2.049) 4.159 7.926 ( -5.493 -3.172 7.775) 10.034 8.433 ( -12.992 -7.501 -5.884) 16.115 ======================= Grid point 438 (79/144) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 4.658 8.683 14.688) 17.687 1.279 ( 3.560 11.798 17.260) 21.208 2.076 ( 4.989 9.018 2.118) 10.522 2.169 ( 6.690 3.037 -8.093) 10.930 2.345 ( 6.636 16.571 5.678) 18.732 3.033 ( -1.513 -4.242 -0.272) 4.512 4.228 ( -1.886 -0.263 1.340) 2.328 4.364 ( 6.215 3.410 2.738) 7.600 5.413 ( -0.641 -1.157 -8.927) 9.025 6.497 ( -8.034 -17.085 20.194) 27.645 7.359 ( 5.962 2.919 0.196) 6.641 7.492 ( -1.446 0.393 -5.703) 5.897 7.720 ( -0.675 5.627 2.443) 6.172 8.019 ( 3.503 5.039 8.597) 10.563 8.608 ( 3.945 10.511 -9.928) 14.988 ======================= Grid point 439 (80/144) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 6.075 7.815 6.525) 11.856 1.470 ( 4.483 12.062 12.482) 17.928 2.218 ( 5.637 3.807 -7.890) 10.417 2.322 ( 6.995 5.282 -7.542) 11.564 2.666 ( 9.471 14.549 10.029) 20.049 2.972 ( -1.497 -3.330 0.803) 3.739 4.197 ( -1.575 0.004 0.753) 1.746 4.548 ( 10.100 5.673 3.222) 12.024 5.388 ( -0.453 -2.471 -7.800) 8.195 6.278 ( -4.084 -6.328 18.222) 19.717 7.427 ( -3.338 -4.434 -5.469) 7.792 7.506 ( 6.175 5.242 -0.382) 8.109 7.795 ( 2.111 6.715 2.602) 7.504 8.164 ( 5.853 8.995 4.960) 11.822 8.749 ( 3.966 5.170 -8.311) 10.561 ======================= Grid point 440 (81/144) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 5.344 5.990 -1.728) 8.211 1.639 ( 2.212 10.460 7.788) 13.227 2.366 ( 8.224 3.490 -7.226) 11.491 2.504 ( 6.630 7.632 -4.819) 11.199 2.873 ( 2.795 5.046 3.922) 6.976 2.915 ( -1.209 -2.751 4.038) 5.033 4.182 ( -0.483 0.825 0.298) 1.002 4.778 ( 8.322 5.607 2.502) 10.342 5.361 ( 2.171 -3.324 -4.830) 6.252 6.236 ( 1.788 0.788 13.602) 13.742 7.308 ( -4.561 -5.539 -7.164) 10.139 7.658 ( 4.157 7.561 0.327) 8.634 7.913 ( 3.881 6.931 2.194) 8.241 8.375 ( 8.322 8.820 2.197) 12.324 8.853 ( 4.137 2.551 -6.064) 7.772 ======================= Grid point 441 (82/144) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 4.140 4.352 -6.233) 8.657 1.747 ( -0.325 8.815 3.814) 9.611 2.555 ( 8.834 3.916 -4.834) 10.805 2.670 ( 3.925 6.151 -1.623) 7.475 2.838 ( -2.318 -2.143 2.134) 3.810 2.929 ( 0.611 0.552 2.269) 2.414 4.199 ( 0.826 1.980 0.270) 2.162 4.836 ( -4.273 -1.547 -0.358) 4.559 5.465 ( 11.085 0.993 -0.548) 11.142 6.326 ( 5.567 3.496 8.122) 10.449 7.177 ( -4.686 -5.258 -8.421) 10.978 7.787 ( 1.832 8.468 1.148) 8.740 8.049 ( 4.023 6.685 1.696) 7.984 8.595 ( 8.514 6.425 1.034) 10.716 8.944 ( 4.353 1.602 -4.391) 6.387 ======================= Grid point 442 (83/144) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 3.188 3.778 -6.552) 8.208 1.809 ( -1.436 7.702 0.779) 7.873 2.641 ( -1.441 -2.735 1.049) 3.264 2.719 ( 0.668 -0.053 -1.046) 1.242 2.828 ( -1.564 5.312 0.558) 5.566 3.020 ( 9.551 2.908 -1.339) 10.073 4.244 ( 1.402 3.046 0.479) 3.387 4.671 ( -10.096 -4.260 -1.422) 11.050 5.662 ( 9.814 -0.422 0.222) 9.826 6.465 ( 6.277 3.297 3.825) 8.056 7.055 ( -3.738 -4.787 -8.836) 10.722 7.881 ( -0.254 7.915 1.683) 8.096 8.166 ( 2.188 6.044 1.627) 6.630 8.774 ( 6.740 3.504 0.848) 7.644 9.028 ( 3.956 1.175 -3.333) 5.305 ======================= Grid point 443 (84/144) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -1.355 5.721 -1.611) 6.096 1.868 ( 0.498 3.815 -5.086) 6.377 2.567 ( -1.782 -3.335 2.878) 4.752 2.713 ( 0.103 -0.350 -2.559) 2.585 2.849 ( -2.953 5.235 1.564) 6.211 3.223 ( 9.441 1.134 -1.879) 9.693 4.299 ( 0.855 4.477 0.451) 4.580 4.463 ( -9.054 -2.780 -2.022) 9.685 5.745 ( 2.618 -4.971 0.439) 5.636 6.577 ( 3.432 1.251 1.374) 3.903 6.974 ( -0.399 -3.344 -8.767) 9.392 7.928 ( -2.546 6.478 1.941) 7.226 8.232 ( -0.745 4.930 1.737) 5.279 8.882 ( 3.547 0.613 0.984) 3.732 9.092 ( 2.576 0.306 -3.000) 3.966 ======================= Grid point 444 (85/144) ======================= q-point: (-0.50 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( -2.050 1.400 -4.808) 5.411 1.891 ( -2.036 5.036 -2.330) 5.911 2.541 ( 0.941 -0.721 2.568) 2.829 2.734 ( 1.844 0.120 -1.597) 2.443 2.826 ( -4.632 4.153 1.724) 6.456 3.286 ( -0.328 -5.357 -2.901) 6.101 4.326 ( -3.955 2.398 -0.124) 4.627 4.406 ( 4.104 5.518 -1.421) 7.022 5.650 ( -5.778 -8.815 1.405) 10.634 6.578 ( -2.488 -2.229 1.100) 3.517 6.996 ( 4.939 -0.545 -8.502) 9.848 7.918 ( -5.123 4.673 2.024) 7.223 8.235 ( -3.714 3.537 1.704) 5.404 8.902 ( -0.477 -1.911 1.096) 2.254 9.114 ( 0.418 -1.352 -3.514) 3.788 ======================= Grid point 445 (86/144) ======================= q-point: (-0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -3.047 -0.779 -6.764) 7.460 1.897 ( -2.935 4.092 -0.174) 5.039 2.558 ( -0.063 0.015 1.456) 1.458 2.698 ( -7.266 1.550 0.848) 7.478 2.824 ( 0.852 0.305 0.663) 1.122 3.166 ( -3.622 -6.207 -4.210) 8.329 4.288 ( -2.259 0.393 -0.165) 2.298 4.612 ( 9.785 10.184 -1.012) 14.159 5.394 ( -12.834 -10.433 3.055) 16.819 6.476 ( -5.485 -3.673 3.297) 7.379 7.099 ( 6.542 0.494 -8.507) 10.743 7.848 ( -7.549 2.953 1.967) 8.341 8.181 ( -5.896 2.144 1.472) 6.445 8.829 ( -4.861 -3.842 1.226) 6.316 9.080 ( -1.661 -3.219 -4.653) 5.897 ======================= Grid point 446 (87/144) ======================= q-point: (-0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -4.147 -2.179 -6.568) 8.067 1.859 ( -5.299 1.752 2.978) 6.326 2.482 ( -7.240 -3.044 -2.191) 8.154 2.556 ( -11.007 1.685 -0.913) 11.173 2.835 ( 2.150 -0.622 1.345) 2.611 3.110 ( 0.564 -3.340 -1.023) 3.538 4.254 ( -1.638 -0.397 -0.344) 1.720 4.869 ( 4.327 8.221 -0.365) 9.297 5.068 ( -9.680 -7.285 3.386) 12.579 6.342 ( -5.873 -3.340 7.411) 10.028 7.214 ( 6.407 0.533 -8.330) 10.523 7.728 ( -9.166 1.753 1.731) 9.491 8.085 ( -6.944 0.818 1.261) 7.105 8.666 ( -9.143 -5.058 1.405) 10.543 9.003 ( -2.914 -4.290 -5.756) 7.747 ======================= Grid point 447 (88/144) ======================= q-point: (-0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -7.946 -3.856 -1.676) 8.989 1.742 ( -9.286 -1.034 7.770) 12.152 2.318 ( -7.051 -2.875 -5.891) 9.627 2.388 ( -10.574 2.210 -4.989) 11.899 2.886 ( 3.149 0.658 1.166) 3.422 3.026 ( -7.051 -6.077 4.235) 10.227 4.230 ( -0.441 -0.793 -0.154) 0.921 4.667 ( -15.458 -1.860 5.233) 16.425 5.197 ( 10.176 5.178 -4.428) 12.246 6.238 ( -2.707 -1.495 13.058) 13.419 7.326 ( 6.453 0.485 -7.263) 9.727 7.584 ( -9.432 1.396 1.274) 9.620 7.968 ( -6.956 -0.653 1.351) 7.116 8.434 ( -12.072 -5.021 2.058) 13.236 8.903 ( -3.968 -4.305 -6.732) 8.921 ======================= Grid point 448 (89/144) ======================= q-point: (-0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -10.545 -3.312 6.465) 12.805 1.529 ( -12.799 -3.483 13.098) 18.641 2.199 ( -5.523 -0.972 -8.001) 9.771 2.255 ( -7.977 2.624 -7.629) 11.346 2.730 ( -18.674 -7.097 9.919) 22.304 2.955 ( 3.516 1.137 0.205) 3.701 4.224 ( 0.762 -1.174 0.568) 1.510 4.460 ( -9.561 2.313 4.114) 10.662 5.362 ( 4.740 2.031 -7.840) 9.384 6.262 ( 6.501 1.687 18.532) 19.711 7.434 ( 3.677 0.292 -3.810) 5.303 7.452 ( -6.017 1.817 -1.105) 6.382 7.842 ( -6.184 -2.444 1.782) 6.885 8.187 ( -11.742 -2.972 4.204) 12.821 8.781 ( -6.301 -3.713 -8.239) 11.017 ======================= Grid point 453 (90/144) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 3.189 8.336 -0.625) 8.947 1.710 ( 3.319 11.549 8.677) 14.822 2.297 ( 4.318 5.117 -7.255) 9.872 2.453 ( 8.574 7.893 -5.636) 12.945 2.900 ( -0.795 -3.099 2.407) 4.003 2.915 ( 0.191 9.063 4.983) 10.344 4.206 ( -1.108 1.077 0.447) 1.609 4.692 ( 9.826 9.576 3.869) 14.255 5.287 ( 0.084 -8.156 -5.405) 9.785 6.224 ( 0.514 0.857 14.176) 14.211 7.323 ( -3.945 -5.785 -6.982) 9.888 7.634 ( 7.542 7.564 0.474) 10.692 7.943 ( 2.239 8.075 2.531) 8.754 8.367 ( 4.518 11.300 2.164) 12.361 8.839 ( 0.736 4.220 -6.744) 7.990 ======================= Grid point 454 (91/144) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 3.016 5.792 -5.485) 8.528 1.851 ( 0.627 10.413 4.973) 11.557 2.455 ( 7.832 6.037 -5.526) 11.328 2.661 ( 5.644 7.668 -2.781) 9.919 2.839 ( -1.093 -3.068 1.686) 3.667 2.951 ( -2.086 1.647 2.670) 3.768 4.214 ( 0.050 2.517 0.365) 2.544 4.878 ( 0.397 4.223 1.447) 4.481 5.274 ( 8.930 -4.924 -1.562) 10.317 6.285 ( 3.438 4.009 9.022) 10.454 7.197 ( -4.324 -5.878 -8.201) 10.977 7.830 ( 5.274 9.693 0.975) 11.078 8.067 ( 2.789 8.497 2.601) 9.313 8.549 ( 5.298 8.660 1.088) 10.210 8.897 ( 2.603 2.219 -5.176) 6.204 ======================= Grid point 455 (92/144) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 3.123 5.172 -6.498) 8.873 1.935 ( -2.031 9.676 2.299) 10.150 2.618 ( 2.606 0.021 -1.177) 2.860 2.719 ( 0.811 1.907 -1.446) 2.527 2.889 ( 1.854 6.360 -0.135) 6.626 2.923 ( 1.848 -0.761 -0.120) 2.003 4.257 ( 1.184 3.991 0.426) 4.185 4.797 ( -8.349 -2.000 -0.374) 8.593 5.452 ( 12.835 -2.455 -0.066) 13.068 6.401 ( 5.174 4.007 4.545) 7.968 7.067 ( -4.096 -6.006 -8.597) 11.258 7.984 ( 0.629 11.261 1.907) 11.439 8.196 ( 2.749 8.070 2.097) 8.780 8.706 ( 5.424 4.738 1.078) 7.282 8.970 ( 3.899 1.252 -3.852) 5.622 ======================= Grid point 456 (93/144) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 1.879 5.222 -5.605) 7.888 1.979 ( -3.265 8.970 0.671) 9.569 2.554 ( -2.048 -5.472 1.942) 6.157 2.740 ( -2.510 1.824 -2.968) 4.293 2.945 ( -0.408 6.101 0.827) 6.170 3.061 ( 9.622 1.033 -1.982) 9.878 4.326 ( 1.603 5.254 0.225) 5.498 4.616 ( -10.521 -0.747 -0.943) 10.590 5.592 ( 8.286 -6.728 -0.295) 10.677 6.522 ( 4.854 2.639 1.314) 5.679 6.951 ( -2.343 -5.758 -8.352) 10.412 8.068 ( -3.290 10.894 2.524) 11.656 8.302 ( 0.404 7.642 1.777) 7.856 8.817 ( 4.465 0.766 1.578) 4.797 9.043 ( 3.487 0.384 -3.085) 4.672 ======================= Grid point 457 (94/144) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( -2.323 3.599 -4.836) 6.460 2.005 ( -3.460 7.949 -0.144) 8.671 2.502 ( 1.475 -3.321 1.927) 4.113 2.723 ( -0.530 1.438 -2.917) 3.295 2.962 ( -4.568 6.102 1.354) 7.742 3.187 ( 5.655 -4.643 -2.255) 7.657 4.404 ( 0.678 2.689 -1.174) 3.011 4.470 ( -6.834 6.893 -0.243) 9.710 5.591 ( 1.545 -10.440 0.153) 10.555 6.584 ( 0.194 -0.359 -0.024) 0.409 6.905 ( 3.104 -3.545 -8.048) 9.325 8.086 ( -6.248 9.285 2.723) 11.518 8.348 ( -3.256 6.534 1.679) 7.491 8.867 ( 2.155 -2.170 1.923) 3.612 9.084 ( 1.546 -1.198 -3.083) 3.651 ======================= Grid point 459 (95/144) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( -4.754 1.004 -5.461) 7.310 2.012 ( -4.138 6.366 0.188) 7.595 2.532 ( 3.323 -0.233 1.933) 3.852 2.747 ( 0.951 1.039 -2.369) 2.756 2.916 ( -6.962 4.855 1.408) 8.604 3.144 ( -1.894 -8.483 -3.493) 9.367 4.349 ( -4.200 0.629 -0.589) 4.288 4.592 ( 5.117 11.878 -0.531) 12.944 5.449 ( -5.659 -11.025 1.309) 12.461 6.526 ( -4.264 -2.852 1.053) 5.237 6.978 ( 7.155 -1.183 -8.153) 10.912 8.039 ( -8.838 7.263 2.647) 11.742 8.320 ( -6.309 4.490 1.634) 7.914 8.846 ( -1.367 -3.588 1.926) 4.296 9.068 ( -0.832 -3.185 -3.865) 5.077 ======================= Grid point 460 (96/144) ======================= q-point: (-0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -4.709 -0.727 -6.522) 8.077 1.982 ( -5.613 3.978 1.791) 7.109 2.558 ( -2.562 0.047 -0.106) 2.564 2.735 ( -3.778 0.870 -1.467) 4.145 2.831 ( -5.986 1.502 0.884) 6.234 3.049 ( 0.960 -5.696 -2.662) 6.360 4.291 ( -3.147 -0.252 -0.122) 3.160 4.827 ( 9.093 10.617 -0.884) 14.007 5.204 ( -11.973 -7.638 2.781) 14.471 6.410 ( -5.740 -2.805 4.201) 7.646 7.095 ( 7.440 -0.678 -8.465) 11.291 7.933 ( -10.754 5.269 2.245) 12.184 8.229 ( -8.005 1.986 1.731) 8.427 8.750 ( -5.755 -3.830 1.654) 7.108 9.002 ( -2.304 -4.243 -4.959) 6.922 ======================= Grid point 461 (97/144) ======================= q-point: (-0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -5.911 -1.864 -5.487) 8.278 1.890 ( -8.246 0.582 4.686) 9.502 2.433 ( -8.950 -1.334 -4.497) 10.104 2.616 ( -11.702 3.484 -2.738) 12.513 2.829 ( 3.583 0.135 1.537) 3.901 3.027 ( 0.150 -4.706 1.311) 4.887 4.240 ( -1.966 -1.189 0.095) 2.299 4.922 ( -14.157 -2.867 3.846) 14.947 5.082 ( 9.012 8.861 -2.318) 12.850 6.292 ( -5.292 -1.611 8.722) 10.329 7.211 ( 7.070 -0.593 -8.192) 10.837 7.788 ( -11.376 3.654 1.459) 12.037 8.097 ( -8.479 -0.451 2.094) 8.745 8.581 ( -9.911 -3.306 1.379) 10.538 8.920 ( -2.876 -3.414 -5.791) 7.312 ======================= Grid point 469 (98/144) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 2.538 5.452 -6.310) 8.717 2.018 ( 2.485 6.558 2.810) 7.555 2.571 ( 3.913 3.239 -1.727) 5.365 2.727 ( -0.243 1.086 -1.686) 2.020 2.878 ( 6.317 6.697 -0.375) 9.214 2.953 ( -4.876 -0.765 -0.469) 4.958 4.277 ( 1.046 3.862 0.242) 4.008 4.904 ( -5.758 -2.555 0.304) 6.307 5.218 ( 11.659 0.425 0.470) 11.676 6.378 ( 2.692 5.265 4.688) 7.546 7.080 ( -4.494 -6.215 -8.472) 11.427 8.018 ( 7.864 9.249 2.026) 12.308 8.231 ( 2.799 8.206 2.468) 9.015 8.697 ( 2.040 6.210 1.407) 6.686 8.946 ( 0.685 2.895 -4.661) 5.529 ======================= Grid point 470 (99/144) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 3.168 6.451 -5.286) 8.921 2.098 ( -0.629 6.760 1.625) 6.981 2.537 ( -2.819 -6.226 1.352) 6.967 2.821 ( -0.521 6.413 -4.260) 7.716 2.886 ( 3.655 -1.964 -1.064) 4.283 3.026 ( 2.798 6.215 -0.194) 6.818 4.346 ( 1.866 4.830 0.125) 5.180 4.779 ( -7.693 0.679 0.069) 7.723 5.370 ( 9.127 -5.853 -0.636) 10.861 6.480 ( 3.748 4.124 1.252) 5.712 6.944 ( -3.948 -6.553 -8.008) 11.076 8.206 ( 1.870 11.199 2.772) 11.688 8.349 ( 2.375 7.425 2.237) 8.110 8.768 ( 2.053 1.406 2.068) 3.236 8.996 ( 2.489 1.509 -3.583) 4.616 ======================= Grid point 471 (100/144) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 0.044 6.657 -4.111) 7.824 2.134 ( -2.600 6.581 1.052) 7.154 2.438 ( -0.201 -6.435 0.780) 6.486 2.783 ( -3.915 2.640 -2.752) 5.465 3.017 ( 7.478 -0.923 -1.944) 7.782 3.088 ( -1.172 3.772 -0.083) 3.950 4.418 ( 1.186 3.250 -0.376) 3.480 4.676 ( -8.343 7.581 -0.388) 11.280 5.412 ( 6.127 -11.327 -0.834) 12.905 6.571 ( 2.387 2.574 -1.096) 3.677 6.837 ( -0.704 -5.893 -7.215) 9.342 8.286 ( -4.902 11.130 3.218) 12.581 8.447 ( 0.118 6.772 1.770) 7.001 8.798 ( 2.532 -2.830 2.927) 4.795 9.044 ( 2.028 -0.233 -3.052) 3.672 ======================= Grid point 472 (101/144) ======================= q-point: (-0.57 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( -5.946 3.234 -3.994) 7.859 2.140 ( -3.707 5.420 0.903) 6.628 2.439 ( 5.524 -2.888 0.849) 6.291 2.769 ( -1.322 3.315 -2.602) 4.417 3.060 ( -0.986 -4.831 -2.096) 5.358 3.073 ( -2.103 1.904 -0.241) 2.847 4.420 ( -2.935 0.408 -0.655) 3.034 4.683 ( -2.256 12.169 -0.398) 12.383 5.368 ( 2.128 -11.430 -0.275) 11.630 6.570 ( -3.349 -0.797 -1.167) 3.635 6.845 ( 6.258 -2.409 -7.163) 9.812 8.269 ( -8.598 8.992 3.236) 12.855 8.461 ( -4.870 4.213 1.667) 6.652 8.804 ( 1.993 -3.781 3.119) 5.291 9.050 ( -0.126 -1.938 -3.277) 3.810 ======================= Grid point 473 (102/144) ======================= q-point: (-0.50 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -6.779 0.467 -5.206) 8.560 2.108 ( -5.009 2.792 1.442) 5.913 2.530 ( 5.690 0.061 1.448) 5.872 2.779 ( -2.594 2.612 -2.775) 4.610 2.971 ( -1.604 -5.714 -2.483) 6.433 3.008 ( -6.731 0.897 -0.522) 6.810 4.355 ( -4.475 -0.065 -0.174) 4.479 4.799 ( 3.948 6.835 -0.117) 7.894 5.279 ( -3.201 -3.835 0.383) 5.010 6.482 ( -5.232 -1.375 1.155) 5.532 6.956 ( 7.948 -0.972 -7.957) 11.289 8.175 ( -11.034 5.816 2.890) 12.803 8.375 ( -7.493 0.363 2.021) 7.769 8.781 ( -1.537 -2.381 2.411) 3.721 9.007 ( -2.180 -2.417 -4.032) 5.182 ======================= Grid point 484 (103/144) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 4.338 7.156 -3.579) 9.101 2.194 ( 1.600 3.222 1.321) 3.833 2.406 ( -4.148 -6.977 0.306) 8.123 2.849 ( 3.089 -1.099 -1.842) 3.760 2.929 ( -2.655 3.604 -3.425) 5.637 3.121 ( 2.504 3.436 -0.094) 4.253 4.424 ( 1.601 2.826 -0.195) 3.254 4.830 ( 1.110 4.160 -0.230) 4.312 5.243 ( -0.927 -6.423 -1.039) 6.573 6.562 ( 2.545 4.333 -1.605) 5.275 6.817 ( -3.992 -6.269 -6.757) 10.045 8.397 ( 6.648 7.682 3.163) 10.640 8.477 ( 1.103 5.725 2.082) 6.191 8.757 ( -1.506 -2.342 3.472) 4.451 9.025 ( 0.444 1.236 -3.298) 3.550 ======================= Grid point 485 (104/144) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( -3.989 6.598 -2.531) 8.115 2.224 ( -1.286 2.477 1.321) 3.088 2.308 ( 3.824 -6.470 -0.654) 7.544 2.846 ( -3.100 3.871 -2.318) 5.474 2.953 ( 3.720 -4.486 -2.422) 6.311 3.157 ( -1.395 2.172 -0.286) 2.597 4.452 ( -0.419 0.690 -0.112) 0.815 4.883 ( -6.222 11.879 -0.849) 13.437 5.174 ( 5.995 -12.123 -1.082) 13.567 6.626 ( -1.796 2.954 -3.256) 4.749 6.732 ( 2.751 -4.457 -5.639) 7.696 8.481 ( -5.679 8.046 2.908) 10.269 8.545 ( -0.339 2.560 1.728) 3.107 8.714 ( 2.724 -4.841 4.652) 7.245 9.037 ( 0.267 -0.333 -3.089) 3.118 ======================= Grid point 633 (105/144) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 0.000 -0.000 18.199) 18.199 1.454 ( 0.000 0.000 18.199) 18.199 1.830 ( 0.000 -0.000 -14.270) 14.270 1.830 ( 0.000 0.000 -14.270) 14.270 2.211 ( -0.000 -0.000 14.122) 14.122 3.112 ( 0.000 0.000 -1.641) 1.641 4.288 ( 0.000 0.000 0.828) 0.828 4.288 ( 0.000 0.000 0.828) 0.828 5.252 ( -0.000 0.000 -5.783) 5.783 7.274 ( 0.000 -0.000 0.087) 0.087 7.274 ( 0.000 0.000 0.087) 0.087 7.540 ( -0.000 0.000 0.004) 0.004 7.690 ( 0.000 0.000 1.126) 1.126 7.690 ( 0.000 0.000 1.126) 1.126 8.395 ( -0.000 -0.000 3.311) 3.311 ======================= Grid point 634 (106/144) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 3.915 2.261 17.576) 18.148 1.513 ( 2.814 1.625 16.635) 16.949 1.845 ( 2.853 1.647 -12.670) 13.091 1.893 ( 4.234 2.444 -14.450) 15.255 2.339 ( 11.088 6.402 11.874) 17.462 3.076 ( -2.711 -1.565 -1.348) 3.408 4.268 ( -1.469 -0.848 1.106) 2.025 4.343 ( 4.670 2.696 0.750) 5.444 5.249 ( -0.253 -0.146 -5.623) 5.630 7.091 ( -18.795 -10.852 7.171) 22.857 7.315 ( 3.121 1.802 -0.957) 3.729 7.340 ( 2.086 1.204 -3.727) 4.437 7.702 ( 1.566 0.904 2.040) 2.726 8.084 ( 16.758 9.675 2.578) 19.522 8.340 ( -3.271 -1.889 -0.864) 3.875 ======================= Grid point 635 (107/144) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 0.398 0.230 10.963) 10.973 1.601 ( 5.392 3.113 14.699) 15.964 1.953 ( 6.681 3.857 -9.123) 11.948 2.025 ( 7.651 4.417 -12.563) 15.358 2.649 ( 14.449 8.342 8.726) 18.829 3.017 ( -2.056 -1.187 -1.003) 2.578 4.229 ( -1.829 -1.056 1.142) 2.401 4.492 ( 8.440 4.873 0.462) 9.756 5.242 ( -0.381 -0.220 -5.664) 5.681 6.726 ( -12.809 -7.395 7.814) 16.728 7.375 ( -0.918 -0.530 -2.902) 3.090 7.409 ( 5.079 2.933 -1.575) 6.073 7.760 ( 3.542 2.045 2.429) 4.757 8.225 ( 0.787 0.455 6.947) 7.006 8.463 ( 11.097 6.407 -6.307) 14.282 ======================= Grid point 636 (108/144) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -0.049 -0.029 3.995) 3.995 1.703 ( 3.439 1.985 9.732) 10.511 2.137 ( 9.527 5.500 -5.542) 12.318 2.233 ( 10.473 6.047 -8.198) 14.610 2.884 ( 4.414 2.548 4.174) 6.588 3.007 ( 1.785 1.031 2.004) 2.875 4.195 ( -0.969 -0.559 1.122) 1.585 4.710 ( 10.303 5.949 0.358) 11.903 5.231 ( -0.294 -0.170 -7.035) 7.043 6.525 ( -5.328 -3.076 7.824) 9.953 7.282 ( -6.497 -3.751 -3.831) 8.424 7.536 ( 6.045 3.490 -1.511) 7.141 7.858 ( 5.081 2.933 2.158) 6.251 8.325 ( 7.749 4.474 4.281) 9.920 8.673 ( 7.653 4.418 -3.336) 9.445 ======================= Grid point 637 (109/144) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 1.652 0.954 -0.536) 1.981 1.755 ( 1.351 0.780 5.820) 6.026 2.371 ( 10.952 6.323 -3.330) 13.077 2.470 ( 10.111 5.837 -4.593) 12.546 2.894 ( -1.348 -0.778 0.322) 1.589 3.029 ( -1.348 -0.778 4.828) 5.072 4.191 ( 0.649 0.375 1.164) 1.385 4.857 ( 0.050 0.029 0.953) 0.955 5.295 ( 7.931 4.579 -8.974) 12.822 6.472 ( 0.234 0.135 6.368) 6.374 7.128 ( -6.695 -3.865 -4.158) 8.778 7.671 ( 5.846 3.375 -0.887) 6.808 7.981 ( 5.730 3.308 1.503) 6.785 8.531 ( 9.798 5.657 3.723) 11.910 8.818 ( 5.537 3.197 -2.341) 6.809 ======================= Grid point 638 (110/144) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 3.645 2.104 -2.515) 4.902 1.771 ( 0.260 0.150 3.232) 3.246 2.586 ( 6.550 3.782 -2.170) 7.868 2.666 ( 7.130 4.116 -2.302) 8.549 2.845 ( -3.854 -2.225 1.515) 4.701 2.996 ( 1.736 1.002 2.898) 3.524 4.222 ( 1.904 1.099 1.157) 2.484 4.730 ( -9.505 -5.488 -1.572) 11.087 5.536 ( 11.212 6.473 -6.710) 14.582 6.514 ( 3.043 1.757 3.986) 5.314 6.991 ( -5.445 -3.144 -3.657) 7.274 7.790 ( 4.606 2.659 -0.145) 5.320 8.104 ( 5.007 2.891 0.966) 5.862 8.739 ( 8.329 4.809 3.563) 10.256 8.928 ( 4.265 2.462 -2.234) 5.407 ======================= Grid point 639 (111/144) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 3.419 1.974 -3.108) 5.024 1.775 ( 0.208 0.120 1.127) 1.152 2.641 ( -0.093 -0.053 -1.318) 1.322 2.726 ( -5.263 -3.039 1.721) 6.316 2.783 ( 3.232 1.866 -0.573) 3.776 3.157 ( 9.880 5.704 1.714) 11.536 4.266 ( 1.772 1.023 0.889) 2.231 4.492 ( -10.481 -6.051 -2.907) 12.447 5.736 ( 5.856 3.381 -3.615) 7.668 6.590 ( 3.266 1.886 1.947) 4.244 6.886 ( -3.752 -2.166 -3.505) 5.573 7.871 ( 2.519 1.454 0.395) 2.936 8.195 ( 2.894 1.671 0.788) 3.433 8.890 ( 4.907 2.833 3.261) 6.537 9.007 ( 2.707 1.563 -2.774) 4.179 ======================= Grid point 640 (112/144) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 0.077 0.045 -3.202) 3.203 1.785 ( 0.767 0.443 -0.680) 1.117 2.616 ( -1.691 -0.976 2.291) 3.010 2.682 ( 1.962 1.133 -2.447) 3.335 2.812 ( -0.647 -0.374 0.897) 1.167 3.310 ( 1.400 0.808 0.228) 1.633 4.291 ( 0.356 0.205 0.298) 0.507 4.335 ( -1.467 -0.847 -1.604) 2.332 5.780 ( -2.061 -1.190 0.317) 2.400 6.632 ( -0.196 -0.113 1.349) 1.368 6.846 ( 0.835 0.482 -4.561) 4.662 7.899 ( -0.138 -0.080 0.730) 0.747 8.228 ( 0.002 0.001 0.797) 0.797 8.952 ( 0.592 0.342 2.588) 2.677 9.043 ( 0.326 0.188 -3.705) 3.724 ======================= Grid point 642 (113/144) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( -2.897 -1.673 -3.685) 4.977 1.808 ( 1.141 0.659 -1.894) 2.307 2.603 ( 0.030 0.017 2.080) 2.080 2.755 ( -4.455 -2.572 2.042) 5.535 2.771 ( 5.166 2.983 -2.109) 6.327 3.203 ( -8.731 -5.041 -2.612) 10.414 4.281 ( -1.178 -0.680 -0.475) 1.440 4.449 ( 10.090 5.826 0.826) 11.680 5.647 ( -9.555 -5.516 4.415) 11.883 6.588 ( -3.094 -1.787 1.867) 4.031 6.913 ( 4.330 2.500 -5.545) 7.466 7.864 ( -2.885 -1.666 1.022) 3.484 8.196 ( -2.749 -1.587 0.680) 3.246 8.916 ( -3.824 -2.208 1.489) 4.660 9.020 ( -2.272 -1.312 -4.492) 5.202 ======================= Grid point 643 (114/144) ======================= q-point: (-0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -2.910 -1.680 -4.496) 5.613 1.830 ( 0.692 0.399 -2.091) 2.238 2.553 ( -6.168 -3.561 1.140) 7.213 2.612 ( -8.192 -4.730 2.582) 9.806 2.858 ( 1.671 0.965 0.171) 1.937 3.071 ( -0.370 -0.214 -4.083) 4.105 4.247 ( -1.622 -0.936 -1.118) 2.181 4.707 ( 11.448 6.610 0.395) 13.225 5.374 ( -14.030 -8.100 8.016) 18.075 6.515 ( -2.980 -1.720 3.587) 4.970 7.020 ( 5.117 2.954 -5.932) 8.373 7.773 ( -5.144 -2.970 1.407) 6.104 8.112 ( -4.556 -2.630 0.255) 5.267 8.783 ( -7.902 -4.562 0.236) 9.128 8.948 ( -3.971 -2.292 -4.681) 6.552 ======================= Grid point 644 (115/144) ======================= q-point: (-0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -1.492 -0.861 -3.548) 3.944 1.833 ( -0.600 -0.346 -0.792) 1.052 2.342 ( -10.836 -6.256 -0.554) 12.524 2.393 ( -11.164 -6.446 2.004) 13.046 2.891 ( 1.719 0.993 0.684) 2.100 3.104 ( 0.270 0.156 -2.242) 2.264 4.219 ( -0.705 -0.407 -1.327) 1.557 4.859 ( -3.303 -1.907 2.094) 4.352 5.117 ( -3.092 -1.785 5.885) 6.884 6.471 ( -0.524 -0.303 6.251) 6.280 7.144 ( 6.024 3.478 -5.464) 8.845 7.641 ( -6.380 -3.683 1.819) 7.588 8.001 ( -5.137 -2.966 -0.338) 5.942 8.574 ( -10.272 -5.930 0.126) 11.862 8.845 ( -5.285 -3.051 -5.000) 7.889 ======================= Grid point 645 (116/144) ======================= q-point: (-0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -0.865 -0.499 1.884) 2.132 1.799 ( -2.496 -1.441 3.462) 4.504 2.119 ( -8.572 -4.949 -4.031) 10.688 2.129 ( -11.724 -6.769 -1.283) 13.598 2.925 ( 0.261 0.151 -0.318) 0.438 3.014 ( -7.832 -4.522 2.058) 9.275 4.219 ( 0.720 0.416 -1.041) 1.332 4.635 ( -10.731 -6.195 7.230) 14.346 5.186 ( 3.874 2.237 -3.042) 5.410 6.515 ( 4.926 2.844 8.654) 10.356 7.288 ( 6.461 3.730 -4.329) 8.625 7.497 ( -6.228 -3.596 2.015) 7.468 7.889 ( -4.758 -2.747 -0.717) 5.541 8.347 ( -9.276 -5.356 2.068) 10.909 8.706 ( -7.343 -4.239 -6.015) 10.396 ======================= Grid point 646 (117/144) ======================= q-point: (-0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( -2.216 -1.280 10.909) 11.205 1.705 ( -6.365 -3.675 14.123) 15.921 1.910 ( -6.722 -3.881 -10.942) 13.416 1.968 ( -4.909 -2.834 -9.652) 11.193 2.686 ( -16.314 -9.419 5.764) 19.700 2.999 ( 2.909 1.679 0.210) 3.365 4.246 ( 1.499 0.865 -0.429) 1.783 4.443 ( -6.596 -3.808 4.767) 8.985 5.238 ( 1.030 0.595 -5.235) 5.368 6.711 ( 12.827 7.406 9.133) 17.401 7.372 ( -4.713 -2.721 1.801) 5.733 7.392 ( 1.616 0.933 -4.208) 4.604 7.792 ( -3.778 -2.181 -0.582) 4.401 8.198 ( -3.468 -2.002 7.093) 8.145 8.507 ( -10.183 -5.879 -8.167) 14.316 ======================= Grid point 647 (118/144) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -2.834 -1.636 16.707) 17.025 1.545 ( -6.466 -3.733 17.910) 19.404 1.828 ( -1.383 -0.799 -14.007) 14.098 1.886 ( -2.918 -1.685 -13.124) 13.549 2.346 ( -11.903 -6.872 11.109) 17.673 3.072 ( 3.105 1.793 -1.094) 3.749 4.277 ( 1.080 0.624 0.269) 1.276 4.329 ( -3.623 -2.092 2.043) 4.655 5.249 ( 0.243 0.140 -5.640) 5.647 7.083 ( 19.453 11.231 7.574) 23.705 7.293 ( -2.260 -1.305 1.120) 2.840 7.359 ( -2.799 -1.616 -5.075) 6.017 7.723 ( -2.342 -1.352 0.108) 2.706 8.058 ( -14.230 -8.215 4.462) 17.026 8.359 ( 0.439 0.253 -2.134) 2.193 ======================= Grid point 649 (119/144) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 1.439 1.923 13.088) 13.307 1.630 ( 0.612 8.562 15.939) 18.103 1.898 ( 4.552 4.432 -11.553) 13.185 1.959 ( 4.730 4.298 -12.204) 13.776 2.573 ( 7.923 16.096 8.375) 19.799 3.023 ( -1.260 -3.340 -0.684) 3.635 4.251 ( -1.435 -1.024 0.647) 1.878 4.421 ( 5.178 5.493 2.079) 7.830 5.244 ( -0.229 -0.524 -5.498) 5.527 6.801 ( -8.120 -15.359 8.284) 19.247 7.363 ( 3.628 3.619 0.062) 5.124 7.385 ( -0.161 1.164 -3.579) 3.767 7.758 ( 0.946 4.382 1.043) 4.603 8.206 ( 2.935 1.085 8.823) 9.361 8.416 ( 3.513 10.761 -8.604) 14.218 ======================= Grid point 650 (120/144) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.083 0.230 6.203) 6.208 1.726 ( 0.752 7.993 11.029) 13.641 2.045 ( 7.008 5.540 -6.637) 11.129 2.140 ( 9.190 7.975 -9.333) 15.335 2.844 ( 6.403 10.071 6.033) 13.373 2.982 ( 0.281 -2.126 -0.164) 2.151 4.216 ( -1.675 -0.278 0.966) 1.954 4.606 ( 9.171 7.179 1.424) 11.734 5.228 ( -0.454 -1.598 -5.833) 6.065 6.570 ( -5.615 -7.385 8.249) 12.414 7.320 ( -3.895 -5.292 -3.637) 7.510 7.497 ( 5.148 6.298 -0.736) 8.168 7.843 ( 2.651 6.196 1.778) 6.970 8.274 ( 3.994 5.012 4.387) 7.767 8.601 ( 6.336 6.826 -4.716) 10.439 ======================= Grid point 651 (121/144) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 0.629 1.010 0.705) 1.383 1.797 ( -0.967 6.948 6.524) 9.579 2.244 ( 10.100 5.711 -3.775) 12.201 2.391 ( 9.261 10.085 -5.501) 14.756 2.906 ( -1.385 -0.735 0.578) 1.671 3.019 ( 1.807 0.133 4.239) 4.610 4.198 ( -0.608 0.864 1.117) 1.537 4.828 ( 6.547 6.066 1.866) 9.118 5.217 ( 2.988 -1.357 -7.870) 8.527 6.470 ( -1.079 -2.134 7.136) 7.526 7.178 ( -5.329 -6.321 -4.178) 9.264 7.650 ( 4.366 8.208 -1.028) 9.354 7.958 ( 3.281 7.028 1.818) 7.967 8.438 ( 7.872 6.874 3.280) 10.953 8.750 ( 5.793 3.382 -2.908) 7.311 ======================= Grid point 652 (122/144) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 2.446 2.800 -2.033) 4.237 1.831 ( -2.680 6.495 3.793) 7.985 2.478 ( 10.301 5.184 -2.392) 11.777 2.620 ( 6.426 8.688 -2.873) 11.182 2.862 ( -1.396 -2.517 0.367) 2.901 2.995 ( -1.825 -2.389 3.587) 4.681 4.215 ( 0.831 2.113 1.177) 2.558 4.834 ( -7.045 -2.048 0.265) 7.342 5.376 ( 12.794 3.107 -7.382) 15.094 6.477 ( 2.388 0.390 4.944) 5.505 7.035 ( -4.777 -5.351 -3.965) 8.196 7.793 ( 2.447 8.995 -0.565) 9.339 8.084 ( 3.328 6.953 1.381) 7.831 8.644 ( 8.599 5.773 3.335) 10.881 8.868 ( 5.206 1.927 -2.365) 6.034 ======================= Grid point 653 (123/144) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 3.267 4.051 -2.950) 5.983 1.840 ( -3.492 6.478 1.881) 7.595 2.624 ( 2.226 0.555 -1.784) 2.906 2.724 ( -0.091 -1.804 0.643) 1.918 2.832 ( -1.663 4.378 -0.076) 4.684 3.029 ( 8.629 1.860 1.787) 9.006 4.260 ( 1.338 2.914 0.992) 3.357 4.634 ( -11.671 -3.952 -1.910) 12.469 5.608 ( 11.089 0.571 -4.920) 12.145 6.541 ( 3.924 0.942 2.618) 4.810 6.915 ( -3.707 -4.546 -3.466) 6.813 7.901 ( 0.097 8.488 0.126) 8.490 8.195 ( 1.947 6.210 0.970) 6.580 8.821 ( 6.677 3.578 3.444) 8.321 8.962 ( 4.144 1.140 -2.596) 5.021 ======================= Grid point 654 (124/144) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 0.917 3.315 -3.040) 4.591 1.845 ( -3.306 6.649 0.217) 7.429 2.612 ( -0.353 -3.259 0.822) 3.380 2.666 ( -1.048 -1.433 -0.924) 2.001 2.868 ( -1.944 5.644 0.180) 5.973 3.221 ( 8.977 0.368 1.092) 9.051 4.309 ( 0.712 3.682 0.405) 3.772 4.415 ( -9.416 -1.507 -2.109) 9.766 5.730 ( 4.879 -4.027 -1.708) 6.552 6.608 ( 2.743 -0.050 1.210) 2.999 6.833 ( -0.921 -3.096 -3.777) 4.970 7.957 ( -2.504 7.112 0.672) 7.570 8.260 ( -0.743 4.888 0.796) 5.008 8.927 ( 3.064 0.933 3.156) 4.497 9.023 ( 2.133 0.019 -3.328) 3.953 ======================= Grid point 655 (125/144) ======================= q-point: (-0.50 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -3.114 0.871 -3.083) 4.468 1.860 ( -2.709 6.601 -1.110) 7.221 2.589 ( 0.880 -1.357 2.038) 2.602 2.691 ( 3.923 0.144 -2.241) 4.520 2.857 ( -4.826 4.164 1.134) 6.474 3.247 ( -2.719 -6.718 -1.277) 7.360 4.317 ( -3.231 1.191 -0.490) 3.478 4.391 ( 4.433 7.335 0.162) 8.572 5.688 ( -2.847 -7.999 2.095) 8.745 6.605 ( -1.428 -2.412 1.253) 3.070 6.848 ( 4.340 -0.298 -4.886) 6.542 7.953 ( -5.253 5.355 1.081) 7.579 8.262 ( -3.785 3.282 0.673) 5.055 8.940 ( -1.163 -1.524 2.375) 3.052 9.028 ( -0.566 -1.783 -4.197) 4.595 ======================= Grid point 656 (126/144) ======================= q-point: (-0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -4.342 -0.715 -3.861) 5.854 1.878 ( -2.502 5.870 -1.571) 6.572 2.589 ( -1.446 -1.233 1.547) 2.450 2.720 ( -4.019 -0.465 0.928) 4.151 2.831 ( 0.266 2.053 0.027) 2.070 3.084 ( -4.592 -6.231 -3.436) 8.469 4.279 ( -2.577 0.286 -0.707) 2.688 4.606 ( 9.643 9.775 0.559) 13.742 5.490 ( -9.672 -9.998 5.746) 15.051 6.541 ( -2.617 -2.792 2.355) 4.493 6.942 ( 6.046 0.631 -5.586) 8.256 7.886 ( -7.735 3.559 1.472) 8.641 8.201 ( -6.175 1.878 0.381) 6.465 8.858 ( -5.626 -3.651 1.011) 6.783 8.974 ( -2.545 -3.370 -4.476) 6.154 ======================= Grid point 657 (127/144) ======================= q-point: (-0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -2.901 -0.988 -4.189) 5.191 1.883 ( -2.972 4.351 -0.852) 5.337 2.456 ( -9.607 -5.395 -0.171) 11.020 2.567 ( -12.474 -0.576 1.874) 12.627 2.858 ( 2.515 -0.491 0.718) 2.662 3.065 ( 3.447 -0.879 -3.011) 4.660 4.240 ( -1.992 0.050 -1.035) 2.246 4.849 ( 6.984 7.803 -1.132) 10.533 5.201 ( -11.701 -9.052 8.458) 17.041 6.479 ( -1.636 -1.876 4.574) 5.208 7.056 ( 6.669 0.890 -5.655) 8.790 7.767 ( -9.356 1.965 1.806) 9.730 8.099 ( -7.339 0.968 -0.036) 7.403 8.687 ( -9.240 -4.993 0.009) 10.503 8.885 ( -3.701 -4.055 -4.404) 7.039 ======================= Grid point 658 (128/144) ======================= q-point: (-0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -1.090 -0.949 -1.555) 2.123 1.857 ( -4.002 2.102 1.797) 4.864 2.229 ( -10.134 -4.939 -2.237) 11.494 2.322 ( -14.938 -1.009 -0.097) 14.972 2.905 ( 2.523 0.794 0.614) 2.715 3.068 ( -2.462 -3.443 -0.267) 4.241 4.220 ( -0.429 0.298 -0.844) 0.992 4.799 ( -13.556 -2.816 5.602) 14.936 5.126 ( 5.487 1.742 -0.715) 5.801 6.467 ( 2.001 -0.094 7.270) 7.540 7.187 ( 7.768 1.076 -4.917) 9.257 7.619 ( -9.569 0.878 1.848) 9.785 7.980 ( -7.323 0.274 -0.255) 7.333 8.469 ( -10.519 -4.523 0.709) 11.472 8.771 ( -5.264 -4.091 -4.866) 8.254 ======================= Grid point 659 (129/144) ======================= q-point: (-0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -0.821 -0.973 5.369) 5.517 1.781 ( -5.915 -1.463 8.811) 10.712 2.034 ( -9.087 -2.436 -5.803) 11.054 2.084 ( -11.643 1.065 -6.964) 13.608 2.883 ( -13.009 -3.966 3.244) 13.981 2.964 ( 2.261 0.190 0.793) 2.404 4.229 ( 1.053 0.202 -0.196) 1.090 4.566 ( -10.797 -0.743 4.969) 11.909 5.215 ( 2.710 0.963 -4.686) 5.498 6.563 ( 8.891 1.755 8.849) 12.667 7.325 ( 6.751 0.372 -4.016) 7.864 7.474 ( -8.168 0.655 1.387) 8.310 7.862 ( -6.395 -0.813 0.021) 6.446 8.277 ( -7.573 -1.577 3.676) 8.565 8.620 ( -8.451 -3.723 -6.132) 11.085 ======================= Grid point 664 (130/144) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -0.088 1.419 0.436) 1.487 1.871 ( 1.586 6.313 5.456) 8.494 2.175 ( 5.145 8.195 -3.649) 10.341 2.340 ( 9.549 12.114 -4.084) 15.956 2.921 ( -1.429 -2.832 0.532) 3.217 3.006 ( 0.782 4.436 2.403) 5.105 4.218 ( -0.524 0.518 0.436) 0.856 4.783 ( 7.854 11.111 3.838) 14.138 5.165 ( -0.404 -5.155 -4.834) 7.078 6.467 ( -1.591 -2.975 7.477) 8.203 7.193 ( -4.374 -7.056 -4.408) 9.399 7.646 ( 6.374 8.737 0.503) 10.827 7.981 ( 3.411 7.541 0.992) 8.335 8.414 ( 4.134 8.976 1.814) 10.047 8.717 ( 2.358 5.285 -3.965) 7.015 ======================= Grid point 665 (131/144) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 1.523 3.242 -2.101) 4.153 1.944 ( -1.031 7.417 3.276) 8.173 2.372 ( 8.755 7.690 -2.278) 11.874 2.602 ( 7.298 10.717 -2.492) 13.203 2.860 ( -1.767 -3.322 0.355) 3.779 3.002 ( -1.970 -2.127 2.037) 3.544 4.229 ( 0.333 2.288 0.849) 2.462 4.929 ( -3.769 3.410 3.371) 6.099 5.186 ( 10.450 -1.178 -6.386) 12.303 6.450 ( 0.919 0.033 5.340) 5.418 7.054 ( -4.335 -6.309 -4.405) 8.831 7.840 ( 4.830 10.882 -0.125) 11.906 8.112 ( 2.862 8.374 1.533) 8.981 8.582 ( 5.916 7.714 1.929) 9.911 8.807 ( 3.845 2.614 -2.842) 5.449 ======================= Grid point 666 (132/144) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 3.048 5.380 -2.842) 6.805 1.981 ( -3.401 8.257 1.860) 9.121 2.579 ( 5.963 4.684 -1.708) 7.773 2.713 ( -0.328 -1.480 0.192) 1.528 2.874 ( 3.079 6.478 -1.038) 7.247 2.942 ( 0.311 -2.992 1.686) 3.448 4.272 ( 1.212 3.684 0.880) 3.977 4.795 ( -10.359 -1.560 0.244) 10.479 5.397 ( 12.811 -1.124 -4.671) 13.682 6.489 ( 2.916 0.807 3.025) 4.278 6.927 ( -3.771 -5.723 -3.814) 7.843 8.004 ( 0.944 12.152 -0.093) 12.189 8.236 ( 2.067 8.284 1.494) 8.668 8.749 ( 6.215 4.875 2.933) 8.426 8.897 ( 4.519 1.196 -2.790) 5.444 ======================= Grid point 667 (133/144) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 2.104 6.261 -2.831) 7.186 1.996 ( -4.523 8.735 0.824) 9.871 2.581 ( -1.294 -5.446 0.372) 5.610 2.692 ( -2.364 0.737 -1.082) 2.702 2.954 ( -0.092 6.379 -0.057) 6.380 3.051 ( 10.060 0.206 0.814) 10.095 4.333 ( 1.139 4.345 0.318) 4.503 4.595 ( -11.686 0.472 -0.914) 11.732 5.554 ( 9.462 -6.037 -2.903) 11.594 6.552 ( 3.583 0.341 1.145) 3.777 6.820 ( -2.351 -5.110 -3.368) 6.556 8.102 ( -3.029 11.724 0.538) 12.121 8.333 ( -0.053 7.643 1.048) 7.715 8.872 ( 4.501 1.514 3.652) 5.991 8.974 ( 3.559 0.110 -3.346) 4.887 ======================= Grid point 668 (134/144) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( -2.605 4.397 -2.606) 5.737 2.003 ( -4.593 8.742 -0.025) 9.875 2.533 ( 2.310 -4.424 0.926) 5.076 2.671 ( -0.677 1.675 -1.655) 2.450 2.982 ( -3.766 5.770 0.504) 6.909 3.165 ( 4.590 -5.785 -0.199) 7.387 4.380 ( -1.128 2.054 -0.841) 2.490 4.468 ( -5.152 8.071 -0.012) 9.575 5.589 ( 3.850 -10.033 -0.185) 10.748 6.591 ( 0.717 -1.557 0.510) 1.788 6.773 ( 2.359 -2.863 -3.845) 5.343 8.130 ( -6.280 10.123 1.239) 11.977 8.373 ( -3.382 6.277 0.628) 7.158 8.924 ( 1.450 -1.263 3.511) 4.003 9.008 ( 0.980 -1.562 -4.029) 4.431 ======================= Grid point 670 (135/144) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -6.141 1.322 -2.895) 6.917 2.009 ( -4.425 7.878 -0.426) 9.046 2.568 ( 3.736 -0.899 1.374) 4.081 2.702 ( 1.858 1.164 -1.702) 2.775 2.942 ( -6.313 4.014 0.986) 7.546 3.084 ( -3.773 -9.089 -2.237) 10.093 4.339 ( -3.652 1.048 -0.337) 3.814 4.585 ( 4.870 11.641 0.001) 12.619 5.492 ( -2.741 -11.383 2.744) 12.025 6.551 ( -1.959 -2.827 1.110) 3.614 6.836 ( 6.178 -0.798 -4.650) 7.774 8.088 ( -9.110 7.950 1.785) 12.223 8.341 ( -6.376 4.342 0.313) 7.720 8.896 ( -2.493 -2.907 2.666) 4.666 8.975 ( -1.685 -3.414 -4.541) 5.926 ======================= Grid point 671 (136/144) ======================= q-point: (-0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -5.588 -0.234 -3.608) 6.656 2.002 ( -4.597 5.918 -0.013) 7.494 2.559 ( -6.224 -1.815 0.354) 6.493 2.717 ( -1.094 -0.316 -0.363) 1.196 2.852 ( -6.410 0.719 1.069) 6.538 2.989 ( 2.697 -3.425 -2.757) 5.158 4.286 ( -3.294 0.294 -0.393) 3.330 4.807 ( 7.817 10.230 -0.891) 12.906 5.289 ( -8.728 -9.643 5.129) 13.981 6.490 ( -2.076 -2.131 2.753) 4.054 6.943 ( 6.931 -0.341 -5.133) 8.631 7.980 ( -11.241 5.352 1.981) 12.607 8.250 ( -8.104 2.457 0.170) 8.470 8.782 ( -6.956 -3.794 0.848) 7.968 8.899 ( -2.832 -3.780 -3.858) 6.099 ======================= Grid point 672 (137/144) ======================= q-point: (-0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -3.243 -0.729 -3.060) 4.518 1.963 ( -5.233 2.643 1.627) 6.084 2.366 ( -11.052 -3.099 -1.682) 11.601 2.578 ( -13.991 1.330 -0.458) 14.062 2.854 ( 3.822 0.243 0.844) 3.921 3.032 ( 3.070 -2.189 -0.758) 3.846 4.240 ( -1.996 -0.208 -0.177) 2.015 5.006 ( -3.856 7.633 -2.614) 8.942 5.044 ( -1.871 -5.992 5.436) 8.304 6.450 ( -0.570 -0.852 5.183) 5.283 7.062 ( 7.498 -0.177 -5.036) 9.034 7.822 ( -11.936 2.753 1.529) 12.344 8.124 ( -8.602 0.765 0.422) 8.646 8.603 ( -9.728 -3.188 0.347) 10.243 8.812 ( -3.827 -2.595 -3.559) 5.835 ======================= Grid point 680 (138/144) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 2.928 5.619 -3.096) 7.052 2.065 ( 2.207 4.792 1.347) 5.445 2.538 ( 5.355 8.263 -1.056) 9.903 2.709 ( -1.117 -1.506 -0.317) 1.901 2.872 ( 4.980 6.922 -0.163) 8.529 2.941 ( -3.701 -3.589 -0.402) 5.171 4.285 ( 1.490 3.403 0.333) 3.730 4.920 ( -4.891 -4.429 0.709) 6.636 5.208 ( 7.521 3.580 -0.764) 8.364 6.467 ( 0.889 1.655 3.036) 3.570 6.935 ( -3.967 -5.976 -4.448) 8.440 8.053 ( 7.226 10.501 1.069) 12.791 8.270 ( 3.594 7.632 1.034) 8.499 8.729 ( 2.772 7.082 1.457) 7.743 8.858 ( 1.646 2.691 -3.121) 4.437 ======================= Grid point 681 (139/144) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 3.637 7.727 -2.630) 8.936 2.126 ( -1.173 6.215 0.909) 6.390 2.557 ( -2.925 -6.562 0.454) 7.199 2.751 ( 0.274 6.154 -2.125) 6.517 2.882 ( 4.098 -3.045 0.699) 5.153 3.019 ( 2.796 6.850 -0.445) 7.412 4.351 ( 1.716 4.180 0.249) 4.526 4.786 ( -8.590 0.861 0.502) 8.648 5.334 ( 8.224 -5.139 -2.322) 9.972 6.509 ( 2.210 1.307 1.151) 2.813 6.815 ( -3.348 -5.730 -3.590) 7.545 8.244 ( 1.756 12.052 0.626) 12.195 8.390 ( 2.137 7.275 1.451) 7.720 8.825 ( 2.807 2.588 3.433) 5.135 8.918 ( 3.122 1.151 -3.748) 5.012 ======================= Grid point 682 (140/144) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 0.028 8.051 -2.189) 8.343 2.151 ( -3.154 6.784 0.546) 7.501 2.449 ( 0.030 -7.649 0.273) 7.654 2.735 ( -3.762 3.262 -1.549) 5.214 3.001 ( 8.122 -2.695 0.227) 8.560 3.086 ( -1.289 4.370 -0.180) 4.560 4.410 ( 0.472 3.122 -0.308) 3.172 4.672 ( -8.738 7.610 -0.009) 11.587 5.385 ( 7.199 -10.934 -1.430) 13.169 6.559 ( 2.111 0.526 -0.156) 2.181 6.723 ( -0.856 -4.758 -3.072) 5.728 8.335 ( -4.518 11.617 1.095) 12.513 8.475 ( -0.592 6.587 0.917) 6.677 8.873 ( 2.498 -1.612 4.200) 5.146 8.970 ( 2.068 -0.459 -3.997) 4.523 ======================= Grid point 683 (141/144) ======================= q-point: (-0.57 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( -7.021 3.979 -2.073) 8.332 2.154 ( -4.027 6.064 0.325) 7.287 2.450 ( 6.602 -3.771 0.187) 7.605 2.728 ( -1.318 4.237 -0.986) 4.545 3.019 ( -0.191 -8.097 -1.430) 8.224 3.080 ( -3.641 3.526 0.398) 5.084 4.409 ( -2.926 1.151 -0.262) 3.156 4.675 ( -2.092 11.802 -0.321) 11.990 5.366 ( 3.884 -11.893 0.309) 12.514 6.558 ( -1.557 -1.544 -0.084) 2.194 6.728 ( 5.023 -1.706 -3.483) 6.347 8.326 ( -8.510 9.281 1.858) 12.728 8.482 ( -4.912 4.250 0.311) 6.503 8.880 ( 0.949 -2.990 4.019) 5.099 8.969 ( -0.731 -2.059 -4.366) 4.882 ======================= Grid point 684 (142/144) ======================= q-point: (-0.50 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( -8.327 0.658 -2.673) 8.770 2.130 ( -4.559 3.664 0.514) 5.872 2.554 ( 6.487 -0.415 0.718) 6.540 2.738 ( -3.955 2.516 -0.846) 4.764 2.914 ( 0.175 -6.621 -2.367) 7.034 3.010 ( -7.734 1.787 0.379) 7.946 4.354 ( -4.169 0.384 -0.003) 4.187 4.796 ( 3.874 7.826 -0.336) 8.739 5.294 ( -1.344 -6.715 1.260) 6.963 6.509 ( -2.163 -1.241 1.105) 2.728 6.822 ( 6.806 -0.621 -4.128) 7.985 8.229 ( -11.456 5.420 1.963) 12.824 8.402 ( -7.358 1.189 0.395) 7.464 8.839 ( -3.077 -2.375 3.095) 4.969 8.915 ( -2.633 -1.987 -4.424) 5.518 ======================= Grid point 695 (143/144) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 5.021 8.579 -1.867) 10.114 2.216 ( 1.663 3.033 0.607) 3.512 2.407 ( -4.774 -8.113 -0.047) 9.413 2.825 ( 2.049 -1.484 -0.449) 2.570 2.875 ( -0.743 4.491 -1.510) 4.796 3.120 ( 2.173 3.371 -0.060) 4.011 4.422 ( 1.638 2.741 -0.062) 3.194 4.828 ( 1.202 3.105 -0.019) 3.330 5.218 ( -2.194 -5.892 -0.881) 6.349 6.542 ( 1.275 2.108 -0.356) 2.489 6.709 ( -3.093 -4.981 -3.052) 6.610 8.447 ( 5.757 7.949 1.365) 9.909 8.510 ( 1.831 5.050 0.884) 5.444 8.838 ( -0.864 -0.966 4.129) 4.328 8.945 ( 0.854 1.403 -4.094) 4.411 ======================= Grid point 696 (144/144) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 2.98e-04 2.72e-04 2.72e-04 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( -4.607 7.874 -1.368) 9.224 2.245 ( -1.438 2.557 0.576) 2.990 2.295 ( 4.462 -7.632 -0.472) 8.853 2.811 ( -2.958 4.411 -0.917) 5.390 2.920 ( 3.340 -4.870 -0.767) 5.955 3.152 ( -1.160 1.896 -0.136) 2.227 4.450 ( -0.610 1.001 -0.071) 1.174 4.868 ( -6.236 11.275 -0.448) 12.892 5.152 ( 6.490 -11.971 -0.740) 13.637 6.578 ( -0.852 1.355 -1.209) 2.006 6.643 ( 1.901 -3.100 -2.427) 4.372 8.526 ( -4.599 7.025 1.233) 8.486 8.570 ( -0.903 2.475 0.610) 2.704 8.818 ( 1.880 -3.142 4.624) 5.899 8.961 ( 0.194 -0.342 -3.840) 3.860 =================== 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 3/20580 10.0 1311.095 1311.095 652.720 0.000 -0.000 0.000 3/20580 20.0 202.170 202.170 136.272 0.000 -0.000 0.000 3/20580 30.0 82.639 82.639 59.327 0.000 -0.000 0.000 3/20580 40.0 49.518 49.518 36.955 0.000 -0.000 0.000 3/20580 50.0 34.219 34.219 26.011 0.000 -0.000 0.000 3/20580 60.0 25.512 25.512 19.570 0.000 -0.000 0.000 3/20580 70.0 20.044 20.044 15.445 0.000 -0.000 0.000 3/20580 80.0 16.387 16.387 12.650 0.000 -0.000 0.000 3/20580 90.0 13.818 13.818 10.670 0.000 -0.000 0.000 3/20580 100.0 11.936 11.936 9.210 0.000 -0.000 0.000 3/20580 110.0 10.508 10.508 8.099 0.000 -0.000 0.000 3/20580 120.0 9.392 9.392 7.228 0.000 -0.000 0.000 3/20580 130.0 8.497 8.497 6.529 0.000 -0.000 0.000 3/20580 140.0 7.764 7.764 5.956 0.000 -0.000 0.000 3/20580 150.0 7.152 7.152 5.479 0.000 -0.000 0.000 3/20580 160.0 6.634 6.634 5.074 0.000 -0.000 0.000 3/20580 170.0 6.189 6.189 4.727 0.000 -0.000 0.000 3/20580 180.0 5.802 5.802 4.426 0.000 -0.000 0.000 3/20580 190.0 5.463 5.463 4.163 0.000 -0.000 0.000 3/20580 200.0 5.163 5.163 3.930 0.000 -0.000 0.000 3/20580 210.0 4.896 4.896 3.723 0.000 -0.000 0.000 3/20580 220.0 4.656 4.656 3.537 0.000 -0.000 0.000 3/20580 230.0 4.439 4.439 3.370 0.000 -0.000 0.000 3/20580 240.0 4.242 4.242 3.218 0.000 -0.000 0.000 3/20580 250.0 4.062 4.062 3.080 0.000 -0.000 0.000 3/20580 260.0 3.898 3.898 2.953 0.000 -0.000 0.000 3/20580 270.0 3.747 3.747 2.837 0.000 -0.000 0.000 3/20580 280.0 3.607 3.607 2.729 0.000 -0.000 0.000 3/20580 290.0 3.478 3.478 2.630 0.000 -0.000 0.000 3/20580 300.0 3.358 3.358 2.538 0.000 -0.000 0.000 3/20580 310.0 3.246 3.246 2.453 0.000 -0.000 0.000 3/20580 320.0 3.141 3.141 2.373 0.000 -0.000 0.000 3/20580 330.0 3.043 3.043 2.298 0.000 -0.000 0.000 3/20580 340.0 2.951 2.951 2.228 0.000 -0.000 0.000 3/20580 350.0 2.865 2.865 2.162 0.000 -0.000 0.000 3/20580 360.0 2.784 2.784 2.100 0.000 -0.000 0.000 3/20580 370.0 2.707 2.707 2.041 0.000 -0.000 0.000 3/20580 380.0 2.634 2.634 1.986 0.000 -0.000 0.000 3/20580 390.0 2.566 2.566 1.934 0.000 -0.000 0.000 3/20580 400.0 2.501 2.501 1.884 0.000 -0.000 0.000 3/20580 410.0 2.439 2.439 1.837 0.000 -0.000 0.000 3/20580 420.0 2.380 2.380 1.792 0.000 -0.000 0.000 3/20580 430.0 2.324 2.324 1.750 0.000 -0.000 0.000 3/20580 440.0 2.270 2.270 1.709 0.000 -0.000 0.000 3/20580 450.0 2.219 2.219 1.671 0.000 -0.000 0.000 3/20580 460.0 2.171 2.171 1.634 0.000 -0.000 0.000 3/20580 470.0 2.124 2.124 1.598 0.000 -0.000 0.000 3/20580 480.0 2.079 2.079 1.565 0.000 -0.000 0.000 3/20580 490.0 2.037 2.037 1.532 0.000 -0.000 0.000 3/20580 500.0 1.996 1.996 1.501 0.000 -0.000 0.000 3/20580 510.0 1.956 1.956 1.471 0.000 -0.000 0.000 3/20580 520.0 1.918 1.918 1.443 0.000 -0.000 0.000 3/20580 530.0 1.882 1.882 1.415 0.000 -0.000 0.000 3/20580 540.0 1.847 1.847 1.389 0.000 -0.000 0.000 3/20580 550.0 1.813 1.813 1.363 0.000 -0.000 0.000 3/20580 560.0 1.781 1.781 1.338 0.000 -0.000 0.000 3/20580 570.0 1.749 1.749 1.315 0.000 -0.000 0.000 3/20580 580.0 1.719 1.719 1.292 0.000 -0.000 0.000 3/20580 590.0 1.690 1.690 1.270 0.000 -0.000 0.000 3/20580 600.0 1.662 1.662 1.248 0.000 -0.000 0.000 3/20580 610.0 1.634 1.634 1.228 0.000 -0.000 0.000 3/20580 620.0 1.608 1.608 1.208 0.000 -0.000 0.000 3/20580 630.0 1.582 1.582 1.189 0.000 -0.000 0.000 3/20580 640.0 1.557 1.557 1.170 0.000 -0.000 0.000 3/20580 650.0 1.533 1.533 1.152 0.000 -0.000 0.000 3/20580 660.0 1.510 1.510 1.134 0.000 -0.000 0.000 3/20580 670.0 1.488 1.488 1.117 0.000 -0.000 0.000 3/20580 680.0 1.466 1.466 1.101 0.000 -0.000 0.000 3/20580 690.0 1.444 1.444 1.085 0.000 -0.000 0.000 3/20580 700.0 1.424 1.424 1.069 0.000 -0.000 0.000 3/20580 710.0 1.404 1.404 1.054 0.000 -0.000 0.000 3/20580 720.0 1.384 1.384 1.039 0.000 -0.000 0.000 3/20580 730.0 1.365 1.365 1.025 0.000 -0.000 0.000 3/20580 740.0 1.347 1.347 1.011 0.000 -0.000 0.000 3/20580 750.0 1.329 1.329 0.997 0.000 -0.000 0.000 3/20580 760.0 1.311 1.311 0.984 0.000 -0.000 0.000 3/20580 770.0 1.294 1.294 0.971 0.000 -0.000 0.000 3/20580 780.0 1.278 1.278 0.959 0.000 -0.000 0.000 3/20580 790.0 1.262 1.262 0.947 0.000 -0.000 0.000 3/20580 800.0 1.246 1.246 0.935 0.000 -0.000 0.000 3/20580 810.0 1.230 1.230 0.923 0.000 -0.000 0.000 3/20580 820.0 1.215 1.215 0.912 0.000 -0.000 0.000 3/20580 830.0 1.201 1.201 0.901 0.000 -0.000 0.000 3/20580 840.0 1.187 1.187 0.890 0.000 -0.000 0.000 3/20580 850.0 1.173 1.173 0.880 0.000 -0.000 0.000 3/20580 860.0 1.159 1.159 0.870 0.000 -0.000 0.000 3/20580 870.0 1.146 1.146 0.860 0.000 -0.000 0.000 3/20580 880.0 1.133 1.133 0.850 0.000 -0.000 0.000 3/20580 890.0 1.120 1.120 0.840 0.000 -0.000 0.000 3/20580 900.0 1.108 1.108 0.831 0.000 -0.000 0.000 3/20580 910.0 1.095 1.095 0.822 0.000 -0.000 0.000 3/20580 920.0 1.084 1.084 0.813 0.000 -0.000 0.000 3/20580 930.0 1.072 1.072 0.804 0.000 -0.000 0.000 3/20580 940.0 1.061 1.061 0.795 0.000 -0.000 0.000 3/20580 950.0 1.049 1.049 0.787 0.000 -0.000 0.000 3/20580 960.0 1.038 1.038 0.779 0.000 -0.000 0.000 3/20580 970.0 1.028 1.028 0.771 0.000 -0.000 0.000 3/20580 980.0 1.017 1.017 0.763 0.000 -0.000 0.000 3/20580 990.0 1.007 1.007 0.755 0.000 -0.000 0.000 3/20580 1000.0 0.997 0.997 0.748 0.000 -0.000 0.000 3/20580 Thermal conductivity related properties were written into "kappa-m14147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:24:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|