----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:14:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.015750930968116 0.000000000000000 0.000000000000000 b -2.007875465484058 3.477742321489397 0.000000000000000 c 0.000000000000000 0.000000000000000 6.871367930000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.12852614386698 15.999 2 O 0.33333333333333 0.66666666666667 0.87147385613302 15.999 *3 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 *4 La 0.66666666666667 0.33333333333333 0.77962966930358 138.905 5 La 0.33333333333333 0.66666666666667 0.22037033069642 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.015750930968116 0.000000000000000 0.000000000000000 b -2.007875465484058 3.477742321489397 0.000000000000000 c 0.000000000000000 0.000000000000000 6.871367930000000 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.12852614386698 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.87147385613302 15.999 > 2 *3 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 3 *4 La 0.66666666666667 0.33333333333333 0.77962966930358 138.905 > 4 5 La 0.33333333333333 0.66666666666667 0.22037033069642 138.905 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.047252792904347 0.000000000000000 0.000000000000000 b -6.023626396452173 10.433226964468190 0.000000000000000 c 0.000000000000000 0.000000000000000 13.742735860000000 Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.06426307193349 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.06426307193349 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.06426307193349 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.06426307193349 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.06426307193349 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.06426307193349 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.06426307193349 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.06426307193349 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.06426307193349 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.56426307193349 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.56426307193349 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.56426307193349 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.56426307193349 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.56426307193349 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.56426307193349 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.56426307193349 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.56426307193349 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.56426307193349 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.43573692806651 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.43573692806651 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.43573692806651 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.43573692806651 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.43573692806651 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.43573692806651 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.43573692806651 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.43573692806651 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.43573692806651 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.93573692806651 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.93573692806651 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.93573692806651 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.93573692806651 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.93573692806651 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.93573692806651 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.93573692806651 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.93573692806651 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.93573692806651 15.999 > 2 *37 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 3 38 S 0.33333333333333 0.00000000000000 0.25000000000000 32.065 > 3 39 S 0.66666666666667 0.00000000000000 0.25000000000000 32.065 > 3 40 S 0.00000000000000 0.33333333333333 0.25000000000000 32.065 > 3 41 S 0.33333333333333 0.33333333333333 0.25000000000000 32.065 > 3 42 S 0.66666666666667 0.33333333333333 0.25000000000000 32.065 > 3 43 S 0.00000000000000 0.66666666666667 0.25000000000000 32.065 > 3 44 S 0.33333333333333 0.66666666666667 0.25000000000000 32.065 > 3 45 S 0.66666666666667 0.66666666666667 0.25000000000000 32.065 > 3 46 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 3 47 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 3 48 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 3 49 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 3 50 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 3 51 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 3 52 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 3 53 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 3 54 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 3 *55 La 0.22222222222222 0.11111111111111 0.38981483465179 138.905 > 4 56 La 0.55555555555556 0.11111111111111 0.38981483465179 138.905 > 4 57 La 0.88888888888889 0.11111111111111 0.38981483465179 138.905 > 4 58 La 0.22222222222222 0.44444444444444 0.38981483465179 138.905 > 4 59 La 0.55555555555556 0.44444444444444 0.38981483465179 138.905 > 4 60 La 0.88888888888889 0.44444444444444 0.38981483465179 138.905 > 4 61 La 0.22222222222222 0.77777777777778 0.38981483465179 138.905 > 4 62 La 0.55555555555556 0.77777777777778 0.38981483465179 138.905 > 4 63 La 0.88888888888889 0.77777777777778 0.38981483465179 138.905 > 4 64 La 0.22222222222222 0.11111111111111 0.88981483465179 138.905 > 4 65 La 0.55555555555556 0.11111111111111 0.88981483465179 138.905 > 4 66 La 0.88888888888889 0.11111111111111 0.88981483465179 138.905 > 4 67 La 0.22222222222222 0.44444444444444 0.88981483465179 138.905 > 4 68 La 0.55555555555556 0.44444444444444 0.88981483465179 138.905 > 4 69 La 0.88888888888889 0.44444444444444 0.88981483465179 138.905 > 4 70 La 0.22222222222222 0.77777777777778 0.88981483465179 138.905 > 4 71 La 0.55555555555556 0.77777777777778 0.88981483465179 138.905 > 4 72 La 0.88888888888889 0.77777777777778 0.88981483465179 138.905 > 4 73 La 0.11111111111111 0.22222222222222 0.11018516534821 138.905 > 5 74 La 0.44444444444444 0.22222222222222 0.11018516534821 138.905 > 5 75 La 0.77777777777778 0.22222222222222 0.11018516534821 138.905 > 5 76 La 0.11111111111111 0.55555555555556 0.11018516534821 138.905 > 5 77 La 0.44444444444444 0.55555555555556 0.11018516534821 138.905 > 5 78 La 0.77777777777778 0.55555555555556 0.11018516534821 138.905 > 5 79 La 0.11111111111111 0.88888888888889 0.11018516534821 138.905 > 5 80 La 0.44444444444444 0.88888888888889 0.11018516534821 138.905 > 5 81 La 0.77777777777778 0.88888888888889 0.11018516534821 138.905 > 5 82 La 0.11111111111111 0.22222222222222 0.61018516534821 138.905 > 5 83 La 0.44444444444444 0.22222222222222 0.61018516534821 138.905 > 5 84 La 0.77777777777778 0.22222222222222 0.61018516534821 138.905 > 5 85 La 0.11111111111111 0.55555555555556 0.61018516534821 138.905 > 5 86 La 0.44444444444444 0.55555555555556 0.61018516534821 138.905 > 5 87 La 0.77777777777778 0.55555555555556 0.61018516534821 138.905 > 5 88 La 0.11111111111111 0.88888888888889 0.61018516534821 138.905 > 5 89 La 0.44444444444444 0.88888888888889 0.61018516534821 138.905 > 5 90 La 0.77777777777778 0.88888888888889 0.61018516534821 138.905 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3709336 -0.0000000 0.0000000 0.0000000 5.3709336 0.0000000 0.0000000 0.0000000 5.4045442 -------------------------- Born effective charges -------------------------- 1 O -2.8677034 0.0000000 0.0000000 0.0000000 -2.8677034 0.0000000 0.0000000 0.0000000 -2.8808753 2 O -2.8677034 0.0000000 0.0000000 0.0000000 -2.8677034 0.0000000 0.0000000 0.0000000 -2.8808753 3 S -2.2868470 0.0000000 0.0000000 0.0000000 -2.2868470 0.0000000 0.0000000 0.0000000 -2.5173789 4 La 4.0111269 -0.0000000 0.0000000 0.0000000 4.0111269 0.0000000 0.0000000 0.0000000 4.1395648 5 La 4.0111269 -0.0000000 0.0000000 0.0000000 4.0111269 0.0000000 0.0000000 0.0000000 4.1395648 ---------------------------------------------------------------------------- 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: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.142 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.149 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 172 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 20:14:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:14:22]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.015750930968116 0.000000000000000 0.000000000000000 b -2.007875465484058 3.477742321489397 0.000000000000000 c 0.000000000000000 0.000000000000000 6.871367930000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.12852614386698 15.999 2 O 0.33333333333333 0.66666666666667 0.87147385613302 15.999 3 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 4 La 0.66666666666667 0.33333333333333 0.77962966930358 138.905 5 La 0.33333333333333 0.66666666666667 0.22037033069642 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.047252792904347 0.000000000000000 0.000000000000000 b -6.023626396452173 10.433226964468190 0.000000000000000 c 0.000000000000000 0.000000000000000 13.742735860000000 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.06426307193349 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.06426307193349 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.06426307193349 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.06426307193349 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.06426307193349 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.06426307193349 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.06426307193349 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.06426307193349 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.06426307193349 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.56426307193349 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.56426307193349 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.56426307193349 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.56426307193349 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.56426307193349 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.56426307193349 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.56426307193349 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.56426307193349 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.56426307193349 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.43573692806651 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.43573692806651 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.43573692806651 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.43573692806651 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.43573692806651 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.43573692806651 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.43573692806651 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.43573692806651 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.43573692806651 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.93573692806651 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.93573692806651 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.93573692806651 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.93573692806651 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.93573692806651 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.93573692806651 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.93573692806651 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.93573692806651 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.93573692806651 15.999 > 19 37 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.25000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.25000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.25000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.25000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.25000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.25000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.25000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.25000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 37 55 La 0.22222222222222 0.11111111111111 0.38981483465179 138.905 > 55 56 La 0.55555555555556 0.11111111111111 0.38981483465179 138.905 > 55 57 La 0.88888888888889 0.11111111111111 0.38981483465179 138.905 > 55 58 La 0.22222222222222 0.44444444444444 0.38981483465179 138.905 > 55 59 La 0.55555555555556 0.44444444444444 0.38981483465179 138.905 > 55 60 La 0.88888888888889 0.44444444444444 0.38981483465179 138.905 > 55 61 La 0.22222222222222 0.77777777777778 0.38981483465179 138.905 > 55 62 La 0.55555555555556 0.77777777777778 0.38981483465179 138.905 > 55 63 La 0.88888888888889 0.77777777777778 0.38981483465179 138.905 > 55 64 La 0.22222222222222 0.11111111111111 0.88981483465179 138.905 > 55 65 La 0.55555555555556 0.11111111111111 0.88981483465179 138.905 > 55 66 La 0.88888888888889 0.11111111111111 0.88981483465179 138.905 > 55 67 La 0.22222222222222 0.44444444444444 0.88981483465179 138.905 > 55 68 La 0.55555555555556 0.44444444444444 0.88981483465179 138.905 > 55 69 La 0.88888888888889 0.44444444444444 0.88981483465179 138.905 > 55 70 La 0.22222222222222 0.77777777777778 0.88981483465179 138.905 > 55 71 La 0.55555555555556 0.77777777777778 0.88981483465179 138.905 > 55 72 La 0.88888888888889 0.77777777777778 0.88981483465179 138.905 > 55 73 La 0.11111111111111 0.22222222222222 0.11018516534821 138.905 > 73 74 La 0.44444444444444 0.22222222222222 0.11018516534821 138.905 > 73 75 La 0.77777777777778 0.22222222222222 0.11018516534821 138.905 > 73 76 La 0.11111111111111 0.55555555555556 0.11018516534821 138.905 > 73 77 La 0.44444444444444 0.55555555555556 0.11018516534821 138.905 > 73 78 La 0.77777777777778 0.55555555555556 0.11018516534821 138.905 > 73 79 La 0.11111111111111 0.88888888888889 0.11018516534821 138.905 > 73 80 La 0.44444444444444 0.88888888888889 0.11018516534821 138.905 > 73 81 La 0.77777777777778 0.88888888888889 0.11018516534821 138.905 > 73 82 La 0.11111111111111 0.22222222222222 0.61018516534821 138.905 > 73 83 La 0.44444444444444 0.22222222222222 0.61018516534821 138.905 > 73 84 La 0.77777777777778 0.22222222222222 0.61018516534821 138.905 > 73 85 La 0.11111111111111 0.55555555555556 0.61018516534821 138.905 > 73 86 La 0.44444444444444 0.55555555555556 0.61018516534821 138.905 > 73 87 La 0.77777777777778 0.55555555555556 0.61018516534821 138.905 > 73 88 La 0.11111111111111 0.88888888888889 0.61018516534821 138.905 > 73 89 La 0.44444444444444 0.88888888888889 0.61018516534821 138.905 > 73 90 La 0.77777777777778 0.88888888888889 0.61018516534821 138.905 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3709336 -0.0000000 0.0000000 0.0000000 5.3709336 0.0000000 0.0000000 0.0000000 5.4045442 -------------------------- Born effective charges -------------------------- 1 O -2.8677034 0.0000000 0.0000000 0.0000000 -2.8677034 0.0000000 0.0000000 0.0000000 -2.8808753 2 O -2.8677034 0.0000000 0.0000000 0.0000000 -2.8677034 0.0000000 0.0000000 0.0000000 -2.8808753 3 S -2.2868470 0.0000000 0.0000000 0.0000000 -2.2868470 0.0000000 0.0000000 0.0000000 -2.5173789 4 La 4.0111269 -0.0000000 0.0000000 0.0000000 4.0111269 0.0000000 0.0000000 0.0000000 4.1395648 5 La 4.0111269 -0.0000000 0.0000000 0.0000000 4.0111269 0.0000000 0.0000000 0.0000000 4.1395648 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:14:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:14:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.015750930968116 0.000000000000000 0.000000000000000 b -2.007875465484058 3.477742321489397 0.000000000000000 c 0.000000000000000 0.000000000000000 6.871367930000000 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.12852614386698 15.999 2 O 0.33333333333333 0.66666666666667 0.87147385613302 15.999 3 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 4 La 0.66666666666667 0.33333333333333 0.77962966930358 138.905 5 La 0.33333333333333 0.66666666666667 0.22037033069642 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.047252792904347 0.000000000000000 0.000000000000000 b -6.023626396452173 10.433226964468190 0.000000000000000 c 0.000000000000000 0.000000000000000 13.742735860000000 Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.06426307193349 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.06426307193349 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.06426307193349 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.06426307193349 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.06426307193349 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.06426307193349 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.06426307193349 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.06426307193349 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.06426307193349 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.56426307193349 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.56426307193349 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.56426307193349 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.56426307193349 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.56426307193349 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.56426307193349 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.56426307193349 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.56426307193349 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.56426307193349 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.43573692806651 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.43573692806651 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.43573692806651 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.43573692806651 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.43573692806651 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.43573692806651 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.43573692806651 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.43573692806651 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.43573692806651 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.93573692806651 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.93573692806651 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.93573692806651 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.93573692806651 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.93573692806651 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.93573692806651 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.93573692806651 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.93573692806651 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.93573692806651 15.999 > 19 37 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.25000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.25000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.25000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.25000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.25000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.25000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.25000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.25000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 37 55 La 0.22222222222222 0.11111111111111 0.38981483465179 138.905 > 55 56 La 0.55555555555556 0.11111111111111 0.38981483465179 138.905 > 55 57 La 0.88888888888889 0.11111111111111 0.38981483465179 138.905 > 55 58 La 0.22222222222222 0.44444444444444 0.38981483465179 138.905 > 55 59 La 0.55555555555556 0.44444444444444 0.38981483465179 138.905 > 55 60 La 0.88888888888889 0.44444444444444 0.38981483465179 138.905 > 55 61 La 0.22222222222222 0.77777777777778 0.38981483465179 138.905 > 55 62 La 0.55555555555556 0.77777777777778 0.38981483465179 138.905 > 55 63 La 0.88888888888889 0.77777777777778 0.38981483465179 138.905 > 55 64 La 0.22222222222222 0.11111111111111 0.88981483465179 138.905 > 55 65 La 0.55555555555556 0.11111111111111 0.88981483465179 138.905 > 55 66 La 0.88888888888889 0.11111111111111 0.88981483465179 138.905 > 55 67 La 0.22222222222222 0.44444444444444 0.88981483465179 138.905 > 55 68 La 0.55555555555556 0.44444444444444 0.88981483465179 138.905 > 55 69 La 0.88888888888889 0.44444444444444 0.88981483465179 138.905 > 55 70 La 0.22222222222222 0.77777777777778 0.88981483465179 138.905 > 55 71 La 0.55555555555556 0.77777777777778 0.88981483465179 138.905 > 55 72 La 0.88888888888889 0.77777777777778 0.88981483465179 138.905 > 55 73 La 0.11111111111111 0.22222222222222 0.11018516534821 138.905 > 73 74 La 0.44444444444444 0.22222222222222 0.11018516534821 138.905 > 73 75 La 0.77777777777778 0.22222222222222 0.11018516534821 138.905 > 73 76 La 0.11111111111111 0.55555555555556 0.11018516534821 138.905 > 73 77 La 0.44444444444444 0.55555555555556 0.11018516534821 138.905 > 73 78 La 0.77777777777778 0.55555555555556 0.11018516534821 138.905 > 73 79 La 0.11111111111111 0.88888888888889 0.11018516534821 138.905 > 73 80 La 0.44444444444444 0.88888888888889 0.11018516534821 138.905 > 73 81 La 0.77777777777778 0.88888888888889 0.11018516534821 138.905 > 73 82 La 0.11111111111111 0.22222222222222 0.61018516534821 138.905 > 73 83 La 0.44444444444444 0.22222222222222 0.61018516534821 138.905 > 73 84 La 0.77777777777778 0.22222222222222 0.61018516534821 138.905 > 73 85 La 0.11111111111111 0.55555555555556 0.61018516534821 138.905 > 73 86 La 0.44444444444444 0.55555555555556 0.61018516534821 138.905 > 73 87 La 0.77777777777778 0.55555555555556 0.61018516534821 138.905 > 73 88 La 0.11111111111111 0.88888888888889 0.61018516534821 138.905 > 73 89 La 0.44444444444444 0.88888888888889 0.61018516534821 138.905 > 73 90 La 0.77777777777778 0.88888888888889 0.61018516534821 138.905 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3709336 -0.0000000 0.0000000 0.0000000 5.3709336 0.0000000 0.0000000 0.0000000 5.4045442 -------------------------- Born effective charges -------------------------- 1 O -2.8677034 0.0000000 0.0000000 0.0000000 -2.8677034 0.0000000 0.0000000 0.0000000 -2.8808753 2 O -2.8677034 0.0000000 0.0000000 0.0000000 -2.8677034 0.0000000 0.0000000 0.0000000 -2.8808753 3 S -2.2868470 0.0000000 0.0000000 0.0000000 -2.2868470 0.0000000 0.0000000 0.0000000 -2.5173789 4 La 4.0111269 -0.0000000 0.0000000 0.0000000 4.0111269 0.0000000 0.0000000 0.0000000 4.1395648 5 La 4.0111269 -0.0000000 0.0000000 0.0000000 4.0111269 0.0000000 0.0000000 0.0000000 4.1395648 ---------------------------------------------------------------------------- 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: 0.91, Number of G-points: 301, Lambda: 0.22 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: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 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 3.163 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.899 ( 0.000 0.000 0.000) 0.000 6.603 ( 0.000 0.000 0.000) 0.000 8.915 ( 0.000 0.000 0.000) 0.000 8.915 ( 0.000 0.000 0.000) 0.000 10.478 ( 0.000 0.000 0.000) 0.000 10.478 ( 0.000 0.000 0.000) 0.000 11.492 ( 0.000 0.000 0.000) 0.000 12.111 ( 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: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 21.623 12.484 -6.254) 25.739 0.685 ( 28.338 16.361 -4.600) 33.043 1.101 ( 45.976 26.544 5.515) 53.374 3.184 ( 1.773 1.024 0.823) 2.207 3.306 ( 11.632 6.716 -0.826) 13.456 5.784 ( 0.524 0.303 0.092) 0.612 5.840 ( -4.787 -2.764 0.168) 5.530 6.530 ( 0.955 0.551 -1.491) 1.854 6.593 ( -0.857 -0.495 3.390) 3.531 8.891 ( -2.116 -1.221 0.912) 2.608 10.225 ( -18.314 -10.574 -1.704) 21.216 10.458 ( -1.546 -0.893 -0.773) 1.946 11.393 ( -8.103 -4.678 2.065) 9.582 12.309 ( 13.800 7.968 9.910) 18.765 13.892 ( 1.451 0.838 -10.212) 10.349 ======================= Grid point 2 (3/144) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 22.106 12.763 -5.768) 26.169 1.333 ( 26.150 15.098 -3.898) 30.446 2.167 ( 43.591 25.167 3.711) 50.471 3.246 ( 3.413 1.970 1.784) 4.325 3.683 ( 19.324 11.157 -1.465) 22.362 5.684 ( -8.090 -4.671 1.440) 9.452 5.804 ( 1.221 0.705 0.182) 1.422 6.547 ( -0.344 -0.198 -9.940) 9.948 6.566 ( -0.814 -0.470 13.965) 13.997 8.805 ( -5.417 -3.127 1.321) 6.393 9.744 ( -20.381 -11.767 -0.551) 23.540 10.418 ( -1.456 -0.841 -1.205) 2.068 11.128 ( -13.804 -7.970 4.842) 16.658 12.646 ( 13.179 7.609 11.648) 19.164 13.933 ( 1.775 1.025 -16.369) 16.497 ======================= Grid point 3 (4/144) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 21.846 12.613 -5.384) 25.794 1.919 ( 23.206 13.398 -3.005) 26.964 3.141 ( 37.675 21.752 -0.594) 43.508 3.342 ( 4.522 2.611 2.882) 5.964 4.183 ( 22.123 12.773 -1.495) 25.589 5.474 ( -9.002 -5.197 5.110) 11.583 5.842 ( 1.944 1.122 0.269) 2.261 6.499 ( -2.757 -1.592 1.884) 3.699 6.565 ( -0.140 -0.081 4.197) 4.200 8.624 ( -9.923 -5.729 0.963) 11.499 9.313 ( -15.358 -8.867 0.840) 17.754 10.406 ( 0.759 0.438 -1.073) 1.385 10.761 ( -16.702 -9.643 4.593) 19.825 12.903 ( 8.320 4.804 10.917) 14.543 13.967 ( 0.950 0.549 -18.042) 18.075 ======================= Grid point 4 (5/144) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 19.873 11.474 -5.187) 23.527 2.435 ( 20.347 11.748 -2.324) 23.610 3.453 ( 4.696 2.711 3.827) 6.637 3.889 ( 23.332 13.471 -8.805) 28.344 4.703 ( 21.252 12.270 -0.093) 24.540 5.302 ( -4.038 -2.331 11.778) 12.667 5.894 ( 2.332 1.347 0.361) 2.717 6.426 ( -3.386 -1.955 6.783) 7.829 6.558 ( -0.228 -0.132 0.367) 0.452 8.343 ( -13.410 -7.742 0.222) 15.486 9.029 ( -8.536 -4.928 1.413) 9.958 10.354 ( -17.265 -9.968 2.610) 20.106 10.457 ( 3.351 1.935 -0.628) 3.920 13.047 ( 4.106 2.370 9.598) 10.705 13.974 ( -0.392 -0.226 -16.681) 16.687 ======================= Grid point 5 (6/144) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 15.510 8.955 -4.720) 18.521 2.888 ( 17.996 10.390 -2.018) 20.878 3.557 ( 3.870 2.234 4.012) 6.005 4.160 ( -0.061 -0.035 -11.582) 11.582 5.169 ( 17.152 9.903 -1.045) 19.833 5.351 ( 7.921 4.573 15.500) 17.997 5.948 ( 2.153 1.243 0.415) 2.521 6.340 ( -3.763 -2.173 6.977) 8.219 6.564 ( 0.837 0.483 -0.684) 1.184 8.018 ( -13.251 -7.651 -0.264) 15.304 8.905 ( -2.043 -1.179 1.567) 2.832 9.957 ( -15.837 -9.143 0.462) 18.293 10.551 ( 4.215 2.434 -0.279) 4.875 13.112 ( 1.646 0.950 7.720) 7.950 13.952 ( -1.290 -0.745 -13.118) 13.202 ======================= Grid point 6 (7/144) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.765 ( 8.613 4.973 -3.091) 10.414 3.288 ( 15.564 8.986 -1.534) 18.037 3.630 ( 2.222 1.283 2.744) 3.757 4.007 ( -10.393 -6.001 -5.023) 13.010 5.469 ( 8.091 4.672 -3.455) 9.961 5.581 ( 8.890 5.133 10.760) 14.871 5.991 ( 1.353 0.781 0.313) 1.593 6.259 ( -2.784 -1.608 3.737) 4.930 6.591 ( 1.164 0.672 -0.260) 1.369 7.752 ( -8.411 -4.856 -0.283) 9.716 8.919 ( 2.592 1.496 1.480) 3.338 9.623 ( -11.639 -6.720 -0.786) 13.462 10.639 ( 2.828 1.633 -0.103) 3.267 13.135 ( 0.515 0.297 4.525) 4.563 13.922 ( -1.092 -0.630 -7.379) 7.486 ======================= Grid point 7 (8/144) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.869 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 -0.000) 0.000 3.796 ( -0.000 -0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.693 ( 0.000 0.000 -0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.223 ( 0.000 0.000 0.000) 0.000 6.607 ( 0.000 0.000 0.000) 0.000 7.648 ( 0.000 0.000 0.000) 0.000 8.970 ( -0.000 -0.000 0.000) 0.000 9.465 ( 0.000 0.000 -0.000) 0.000 10.674 ( 0.000 0.000 -0.000) 0.000 13.141 ( 0.000 0.000 -0.000) 0.000 13.908 ( 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: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 12.849 22.255 0.000) 25.698 1.182 ( 15.741 27.265 0.000) 31.483 1.880 ( 25.475 44.124 0.000) 50.950 3.233 ( 2.106 3.648 0.000) 4.212 3.559 ( 9.951 17.236 0.000) 19.902 5.733 ( -4.258 -7.376 0.000) 8.517 5.796 ( 0.569 0.986 0.000) 1.138 6.546 ( 0.457 0.792 0.000) 0.915 6.572 ( -0.919 -1.591 0.000) 1.837 8.843 ( -2.166 -3.752 0.000) 4.332 9.880 ( -12.156 -21.055 0.000) 24.312 10.401 ( -1.963 -3.400 0.000) 3.926 11.220 ( -6.698 -11.601 0.000) 13.396 12.581 ( 9.070 15.709 0.000) 18.139 13.908 ( 0.375 0.650 0.000) 0.751 ======================= Grid point 17 (10/144) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 17.061 20.057 -2.817) 26.482 1.737 ( 17.519 22.219 -1.950) 28.362 2.801 ( 30.830 34.295 0.766) 46.122 3.330 ( 3.002 6.196 1.396) 7.025 3.981 ( 16.642 17.159 -0.922) 23.922 5.551 ( -6.862 -7.872 1.864) 10.608 5.826 ( 1.366 1.559 0.130) 2.077 6.526 ( -2.058 -1.678 -1.550) 3.075 6.557 ( 0.335 -0.661 4.463) 4.524 8.723 ( -6.547 -5.085 0.663) 8.316 9.446 ( -13.458 -16.082 0.234) 20.971 10.338 ( 0.500 -6.064 -0.376) 6.096 10.939 ( -11.778 -9.647 2.330) 15.402 12.876 ( 6.389 13.052 6.908) 16.090 13.918 ( 1.740 -2.446 -10.395) 10.820 ======================= Grid point 18 (11/144) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 17.110 18.624 -3.728) 25.564 2.251 ( 16.949 17.949 -2.013) 24.769 3.435 ( 4.531 7.039 2.624) 8.773 3.646 ( 24.108 25.236 -4.021) 35.131 4.470 ( 19.359 14.560 -0.469) 24.228 5.355 ( -6.059 -5.891 6.604) 10.725 5.876 ( 1.898 2.296 0.235) 2.989 6.465 ( -2.910 -1.613 4.403) 5.519 6.547 ( 0.164 -1.733 0.760) 1.900 8.500 ( -11.691 -6.590 0.444) 13.428 9.106 ( -8.975 -10.625 0.961) 13.942 10.271 ( 0.444 -12.434 0.482) 12.451 10.655 ( -11.487 -0.725 1.386) 11.594 13.063 ( 1.547 9.732 9.258) 13.520 13.919 ( 2.645 -5.114 -14.663) 15.753 ======================= Grid point 19 (12/144) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 14.391 16.559 -4.086) 22.316 2.709 ( 15.843 14.397 -1.709) 21.475 3.560 ( 2.109 7.137 3.680) 8.303 4.143 ( 7.457 10.635 -11.778) 17.534 4.952 ( 19.316 11.672 1.814) 22.641 5.281 ( 2.568 0.708 11.961) 12.254 5.937 ( 1.781 2.910 0.335) 3.429 6.388 ( -3.854 -1.774 6.992) 8.179 6.540 ( 1.240 -1.476 -1.142) 2.241 8.191 ( -14.231 -7.209 -0.031) 15.952 8.913 ( -3.157 -5.970 1.301) 6.877 10.038 ( -8.272 -16.384 0.762) 18.370 10.585 ( -1.704 6.963 -0.110) 7.169 13.142 ( -1.305 6.200 8.938) 10.956 13.907 ( 2.445 -5.948 -14.148) 15.541 ======================= Grid point 20 (13/144) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( 8.830 13.457 -3.664) 16.507 3.108 ( 14.494 10.434 -1.221) 17.901 3.657 ( 0.887 6.604 3.373) 7.468 4.152 ( -9.131 0.591 -8.530) 12.510 5.358 ( 12.718 8.410 -2.988) 15.538 5.436 ( 10.386 3.049 13.264) 17.120 5.994 ( 0.999 3.243 0.395) 3.416 6.297 ( -3.724 -2.084 5.110) 6.658 6.562 ( 2.127 -0.461 -0.684) 2.281 7.882 ( -11.968 -5.759 -0.222) 13.283 8.864 ( 2.297 -2.642 1.461) 3.794 9.715 ( -9.727 -13.149 -0.460) 16.362 10.660 ( 0.520 7.395 -0.158) 7.415 13.160 ( -1.770 3.170 6.497) 7.443 13.887 ( 1.857 -5.188 -10.075) 11.483 ======================= Grid point 21 (14/144) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 0.690 9.222 -1.597) 9.384 3.409 ( 9.956 2.127 -0.212) 10.183 3.742 ( 1.982 6.865 1.608) 7.324 3.940 ( -14.255 2.593 -2.959) 14.788 5.545 ( 3.427 2.442 -1.419) 4.441 5.629 ( 6.695 -0.323 4.741) 8.210 6.033 ( -0.533 3.081 0.213) 3.134 6.229 ( -1.490 -1.291 1.673) 2.586 6.592 ( 1.318 -0.483 -0.128) 1.410 7.684 ( -4.966 -1.852 -0.109) 5.301 8.912 ( 4.321 -2.117 0.938) 4.902 9.467 ( -4.278 -7.774 -0.683) 8.900 10.726 ( -1.623 6.449 -0.059) 6.651 13.156 ( -1.107 1.543 2.389) 3.052 13.871 ( 1.828 -4.028 -3.641) 5.729 ======================= Grid point 31 (15/144) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 13.285 23.010 0.000) 26.570 2.196 ( 12.663 21.934 0.000) 25.327 3.412 ( 8.305 14.385 0.000) 16.611 3.581 ( 15.635 27.081 0.000) 31.271 4.362 ( 11.188 19.378 0.000) 22.376 5.380 ( -4.655 -8.062 0.000) 9.310 5.871 ( 1.603 2.777 0.000) 3.207 6.488 ( -1.105 -1.913 0.000) 2.209 6.530 ( -1.111 -1.925 0.000) 2.222 8.579 ( -5.376 -9.311 0.000) 10.752 9.131 ( -7.930 -13.735 0.000) 15.860 10.192 ( -4.748 -8.224 0.000) 9.496 10.758 ( -4.138 -7.167 0.000) 8.276 13.122 ( 5.766 9.988 0.000) 11.533 13.847 ( -2.321 -4.021 0.000) 4.643 ======================= Grid point 32 (16/144) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 13.457 20.653 -1.539) 24.699 2.628 ( 12.476 18.441 -0.730) 22.277 3.590 ( 3.369 7.267 1.511) 8.151 4.142 ( 11.554 21.833 -5.512) 25.309 4.760 ( 14.738 13.097 1.869) 19.805 5.265 ( -0.886 -1.762 4.302) 4.733 5.937 ( 2.014 3.567 0.120) 4.098 6.440 ( -3.458 -0.850 5.140) 6.253 6.495 ( 1.048 -3.101 -2.718) 4.255 8.338 ( -10.578 -9.563 0.075) 14.260 8.904 ( -4.446 -8.411 0.524) 9.529 9.985 ( -5.639 -14.456 0.247) 15.518 10.681 ( -1.709 2.924 0.065) 3.387 13.263 ( -1.221 9.067 6.627) 11.297 13.775 ( 1.921 -8.338 -8.798) 12.272 ======================= Grid point 33 (17/144) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 10.489 17.674 -2.530) 20.707 3.012 ( 10.959 15.016 -0.389) 18.594 3.695 ( 1.634 4.457 2.158) 5.214 4.347 ( -5.757 10.537 -9.299) 15.187 5.154 ( 17.159 6.720 6.613) 19.579 5.342 ( 5.850 5.534 3.490) 8.777 6.010 ( 1.634 3.952 0.272) 4.285 6.348 ( -4.436 -2.391 4.661) 6.864 6.511 ( 2.653 -0.754 -1.501) 3.140 8.033 ( -12.223 -8.393 -0.030) 14.827 8.801 ( 0.214 -4.479 0.935) 4.581 9.711 ( -7.170 -15.348 -0.210) 16.941 10.738 ( 0.717 8.087 -0.133) 8.120 13.274 ( -5.495 6.082 8.206) 11.598 13.751 ( 4.941 -8.613 -10.703) 14.600 ======================= Grid point 34 (18/144) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( 4.199 14.832 -2.689) 15.648 3.301 ( 7.186 8.181 1.000) 10.935 3.747 ( 1.617 0.828 0.954) 2.052 4.270 ( -13.141 11.999 -4.700) 18.405 5.455 ( 12.030 -0.385 8.810) 14.916 5.504 ( 4.966 4.475 -3.392) 7.496 6.071 ( 0.578 3.838 0.338) 3.896 6.252 ( -3.123 -2.334 2.440) 4.599 6.556 ( 2.241 0.107 -0.400) 2.279 7.771 ( -8.274 -5.112 -0.028) 9.726 8.809 ( 3.912 -2.316 1.072) 4.670 9.447 ( -5.281 -12.643 -0.750) 13.722 10.835 ( -0.689 9.216 -0.134) 9.243 13.226 ( -4.386 3.125 4.649) 7.115 13.759 ( 4.497 -6.867 -6.176) 10.273 ======================= Grid point 35 (19/144) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.126 ( -6.238 10.805 0.000) 12.477 3.408 ( 0.658 -1.140 -0.000) 1.316 3.772 ( 0.776 -1.344 -0.000) 1.552 4.200 ( -10.672 18.485 -0.000) 21.345 5.560 ( 0.557 -0.965 -0.000) 1.114 5.576 ( 2.767 -4.793 0.000) 5.535 6.099 ( -1.653 2.863 0.000) 3.305 6.208 ( 0.356 -0.617 0.000) 0.713 6.579 ( 0.356 -0.617 -0.000) 0.713 7.667 ( 0.034 -0.058 -0.000) 0.067 8.847 ( 2.094 -3.628 -0.000) 4.189 9.319 ( 3.799 -6.579 0.000) 7.597 10.879 ( -4.493 7.782 0.000) 8.986 13.201 ( -1.748 3.027 0.000) 3.496 13.764 ( 3.641 -6.306 -0.000) 7.282 ======================= Grid point 47 (20/144) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.697 ( 10.747 18.614 0.000) 21.494 3.000 ( 10.101 17.496 0.000) 20.203 3.699 ( 1.641 2.842 0.000) 3.282 4.490 ( 6.369 11.032 0.000) 12.738 4.997 ( 6.080 10.531 0.000) 12.160 5.320 ( 3.961 6.861 0.000) 7.922 6.015 ( 2.207 3.822 0.000) 4.414 6.386 ( -2.711 -4.695 0.000) 5.421 6.473 ( 0.873 1.511 0.000) 1.745 8.106 ( -7.296 -12.637 0.000) 14.592 8.775 ( -2.289 -3.964 0.000) 4.578 9.689 ( -8.190 -14.185 0.000) 16.379 10.776 ( 3.553 6.154 0.000) 7.106 13.410 ( 2.491 4.315 0.000) 4.982 13.607 ( -3.877 -6.716 0.000) 7.755 ======================= Grid point 48 (21/144) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.039 ( 8.354 14.587 -1.424) 16.870 3.321 ( 5.881 14.681 0.976) 15.846 3.712 ( 0.565 -2.392 0.047) 2.458 4.602 ( -6.516 13.696 -4.213) 15.742 5.221 ( 12.126 1.107 5.678) 13.435 5.474 ( 4.043 5.437 -1.146) 6.871 6.088 ( 1.630 3.402 0.209) 3.778 6.284 ( -3.410 -3.614 1.264) 5.127 6.523 ( 2.232 1.740 -0.352) 2.852 7.848 ( -7.928 -9.236 0.027) 12.172 8.744 ( 1.386 -0.912 0.468) 1.724 9.411 ( -6.550 -13.778 -0.327) 15.259 10.914 ( 2.600 8.678 -0.085) 9.059 13.378 ( -8.361 3.729 6.424) 11.184 13.579 ( 6.989 -7.534 -7.088) 12.483 ======================= Grid point 49 (22/144) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.289 ( 4.085 12.003 -2.671) 12.957 3.437 ( -4.702 4.842 3.262) 7.496 3.723 ( 3.212 -1.828 -0.882) 3.800 4.595 ( -11.187 17.758 -1.798) 21.064 5.419 ( 9.977 -2.566 5.356) 11.611 5.531 ( 0.453 -2.311 -3.391) 4.129 6.138 ( 0.404 2.498 0.256) 2.543 6.208 ( -1.617 -1.640 0.489) 2.355 6.569 ( 0.949 0.990 -0.090) 1.375 7.673 ( -3.015 -4.203 0.031) 5.173 8.787 ( 2.495 0.497 0.465) 2.586 9.202 ( -1.172 -11.037 -0.407) 11.106 11.017 ( -1.266 7.879 -0.062) 7.980 13.290 ( -4.685 3.273 2.030) 6.065 13.617 ( 5.092 -6.735 -2.353) 8.765 ======================= Grid point 62 (23/144) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.295 ( 6.059 10.494 0.000) 12.117 3.583 ( 5.246 9.086 0.000) 10.492 3.627 ( -2.630 -4.556 0.000) 5.261 4.848 ( 4.916 8.514 0.000) 9.832 5.257 ( 2.203 3.815 0.000) 4.405 5.514 ( -1.139 -1.972 0.000) 2.277 6.145 ( 1.222 2.117 0.000) 2.444 6.218 ( -1.414 -2.448 0.000) 2.827 6.566 ( 1.109 1.922 0.000) 2.219 7.680 ( -3.696 -6.402 0.000) 7.393 8.769 ( 1.870 3.239 0.000) 3.740 9.152 ( -6.404 -11.092 0.000) 12.808 11.070 ( 3.414 5.913 0.000) 6.828 13.401 ( -1.168 -2.023 0.000) 2.335 13.484 ( -0.418 -0.724 0.000) 0.836 ======================= Grid point 63 (24/144) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.454 ( -1.780 3.082 0.000) 3.559 3.514 ( -1.849 3.203 0.000) 3.698 3.697 ( 0.413 -0.716 -0.000) 0.827 4.927 ( -7.033 12.181 -0.000) 14.066 5.361 ( 1.861 -3.223 -0.000) 3.722 5.434 ( 2.745 -4.755 0.000) 5.491 6.172 ( -0.452 0.782 0.000) 0.903 6.188 ( 0.220 -0.382 0.000) 0.441 6.587 ( -0.322 0.557 -0.000) 0.643 7.611 ( 0.964 -1.670 -0.000) 1.929 8.835 ( -2.204 3.818 -0.000) 4.408 9.004 ( 4.393 -7.609 0.000) 8.786 11.134 ( -1.792 3.103 0.000) 3.583 13.368 ( -2.502 4.333 -0.000) 5.004 13.487 ( 3.289 -5.696 -0.000) 6.577 ======================= Grid point 211 (25/144) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -0.000 0.000 31.966) 31.966 0.679 ( 0.000 -0.000 31.966) 31.966 1.093 ( 0.000 0.000 51.718) 51.718 3.093 ( 0.000 0.000 -6.715) 6.715 3.093 ( 0.000 -0.000 -6.715) 6.715 5.714 ( 0.000 0.000 -17.107) 17.107 5.768 ( 0.000 0.000 -0.895) 0.895 5.768 ( -0.000 -0.000 -0.895) 0.895 8.929 ( 0.000 0.000 1.232) 1.232 8.929 ( 0.000 -0.000 1.232) 1.232 8.949 ( -0.000 -0.000 4.497) 4.497 10.467 ( 0.000 0.000 -0.944) 0.944 10.467 ( 0.000 -0.000 -0.944) 0.944 11.478 ( 0.000 0.000 -1.260) 1.260 15.418 ( -0.000 0.000 0.705) 0.705 ======================= Grid point 212 (26/144) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 10.748 6.205 24.371) 27.349 0.813 ( 14.695 8.484 22.335) 28.050 1.642 ( 33.871 19.555 35.119) 52.564 3.133 ( 2.714 1.567 -5.684) 6.490 3.221 ( 11.122 6.421 -7.246) 14.745 5.672 ( -3.147 -1.817 -15.600) 16.018 5.775 ( 0.568 0.328 -0.866) 1.087 6.005 ( 13.881 8.014 -13.433) 20.913 7.360 ( -36.727 -21.204 27.184) 50.373 8.919 ( -1.743 -1.006 1.605) 2.575 10.065 ( -7.089 -4.093 -11.193) 13.867 10.436 ( -1.830 -1.057 -1.199) 2.430 10.874 ( 23.026 13.294 -26.577) 37.594 11.861 ( 34.751 20.064 -9.786) 41.304 14.740 ( -37.091 -21.415 32.177) 53.570 ======================= Grid point 213 (27/144) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 17.730 10.236 13.589) 24.572 1.305 ( 23.782 13.731 5.788) 28.065 2.469 ( 34.191 19.740 20.037) 44.274 3.221 ( 4.661 2.691 -4.176) 6.813 3.594 ( 19.760 11.408 -6.255) 23.659 5.583 ( -3.872 -2.235 -10.627) 11.529 5.796 ( 1.240 0.716 -0.893) 1.688 6.287 ( 9.439 5.450 -12.428) 16.530 6.831 ( -13.134 -7.583 9.480) 17.884 8.834 ( -5.701 -3.291 1.291) 6.708 9.734 ( -16.351 -9.440 0.623) 18.891 10.395 ( -1.241 -0.716 -0.828) 1.655 10.993 ( -5.721 -3.303 -13.478) 15.010 12.664 ( 27.171 15.687 -8.894) 32.610 14.054 ( -20.624 -11.908 21.758) 32.258 ======================= Grid point 214 (28/144) ======================= q-point: ( 0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 19.338 11.165 6.705) 23.314 1.866 ( 22.810 13.169 0.087) 26.339 3.202 ( 26.586 15.350 3.149) 30.860 3.349 ( 5.980 3.452 -2.201) 7.247 4.128 ( 24.524 14.159 -1.906) 28.382 5.512 ( -1.619 -0.934 -1.753) 2.562 5.834 ( 1.964 1.134 -0.949) 2.459 6.450 ( 4.310 2.489 -6.336) 8.057 6.619 ( -5.677 -3.278 1.062) 6.641 8.641 ( -10.590 -6.114 0.531) 12.239 9.362 ( -14.316 -8.265 4.004) 17.009 10.393 ( 1.211 0.699 -0.159) 1.407 10.737 ( -14.627 -8.445 -6.397) 18.060 13.139 ( 13.731 7.927 4.304) 16.429 13.714 ( -9.008 -5.201 0.350) 10.408 ======================= Grid point 215 (29/144) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( 18.020 10.404 1.868) 20.892 2.371 ( 19.775 11.417 -2.661) 22.989 3.494 ( 5.993 3.460 -0.001) 6.920 3.698 ( 14.862 8.581 -10.031) 19.878 4.707 ( 22.957 13.254 1.720) 26.564 5.530 ( 3.667 2.117 8.587) 9.575 5.887 ( 2.379 1.373 -0.972) 2.914 6.479 ( -1.570 -0.906 -4.539) 4.888 6.554 ( -0.332 -0.191 1.862) 1.901 8.345 ( -13.831 -7.986 0.028) 15.971 9.077 ( -9.326 -5.384 3.142) 11.217 10.345 ( -17.647 -10.189 -3.502) 20.676 10.452 ( 3.575 2.064 0.165) 4.132 13.332 ( 2.419 1.397 16.470) 16.705 13.607 ( 0.095 0.055 -16.912) 16.913 ======================= Grid point 216 (30/144) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 14.485 8.363 -1.779) 16.820 2.807 ( 17.101 9.873 -5.212) 20.422 3.621 ( 4.452 2.571 1.929) 5.491 3.908 ( 3.268 1.887 -11.353) 11.964 5.158 ( 14.514 8.380 0.552) 16.768 5.689 ( 8.937 5.160 14.711) 17.970 5.942 ( 2.155 1.244 -0.951) 2.664 6.422 ( -3.151 -1.819 -1.949) 4.127 6.555 ( 0.477 0.276 2.325) 2.390 8.016 ( -13.188 -7.614 0.141) 15.229 8.930 ( -3.011 -1.738 0.682) 3.543 9.930 ( -16.821 -9.712 -2.961) 19.648 10.548 ( 4.168 2.406 -0.028) 4.813 13.303 ( -3.230 -1.865 8.433) 9.221 13.676 ( 4.330 2.500 -10.684) 11.796 ======================= Grid point 217 (31/144) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( 9.148 5.281 -3.904) 11.261 3.186 ( 14.699 8.486 -7.937) 18.737 3.695 ( 1.533 0.885 3.001) 3.484 3.885 ( -4.221 -2.437 -5.237) 7.154 5.406 ( 6.781 3.915 -1.656) 8.004 5.875 ( 4.960 2.863 14.872) 15.936 5.983 ( 1.183 0.683 -1.008) 1.698 6.334 ( -3.790 -2.188 2.005) 4.814 6.575 ( 0.900 0.520 -0.164) 1.052 7.756 ( -8.072 -4.660 0.646) 9.343 8.924 ( 1.805 1.042 -1.027) 2.324 9.576 ( -12.076 -6.972 -3.456) 14.366 10.633 ( 2.751 1.588 -0.381) 3.199 13.216 ( -3.789 -2.188 2.083) 4.846 13.787 ( 4.961 2.864 -4.061) 7.022 ======================= Grid point 218 (32/144) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( 2.444 1.411 -3.697) 4.651 3.439 ( 2.449 1.414 -9.986) 10.379 3.687 ( -2.164 -1.250 2.578) 3.591 3.804 ( 1.916 1.106 0.431) 2.254 5.484 ( -0.369 -0.213 -3.254) 3.282 5.876 ( -4.998 -2.886 12.143) 13.445 5.994 ( -0.273 -0.158 -1.195) 1.236 6.263 ( -2.201 -1.271 3.428) 4.267 6.584 ( -0.279 -0.161 -1.790) 1.819 7.659 ( 0.253 0.146 1.048) 1.088 8.945 ( -1.682 -0.971 -2.145) 2.894 9.430 ( 1.310 0.756 -3.271) 3.604 10.668 ( 0.072 0.041 -0.508) 0.515 13.132 ( -3.227 -1.863 -0.659) 3.784 13.911 ( 5.490 3.170 0.196) 6.343 ======================= Grid point 220 (33/144) ======================= q-point: (-0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( -5.243 -3.027 -0.533) 6.077 3.261 ( -13.292 -7.674 -3.670) 15.781 3.599 ( -4.943 -2.854 0.069) 5.708 4.024 ( 12.390 7.153 -4.005) 14.857 5.382 ( -8.245 -4.760 -3.918) 10.295 5.651 ( -13.621 -7.864 9.807) 18.535 5.972 ( -1.511 -0.872 -1.367) 2.216 6.222 ( -1.210 -0.698 0.772) 1.596 6.563 ( -1.309 -0.756 -2.908) 3.278 7.766 ( 8.339 4.814 0.979) 9.679 8.875 ( -2.351 -1.357 -2.272) 3.540 9.604 ( 11.375 6.567 -2.631) 13.396 10.637 ( -2.563 -1.480 -0.252) 2.970 13.066 ( -2.362 -1.364 -1.731) 3.230 14.043 ( 5.449 3.146 3.545) 7.222 ======================= Grid point 221 (34/144) ======================= q-point: (-0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( -12.734 -7.352 4.650) 15.421 2.895 ( -17.070 -9.855 -0.819) 19.727 3.471 ( -5.541 -3.199 -3.649) 7.366 4.256 ( 3.918 2.262 -6.137) 7.625 5.101 ( -14.863 -8.581 -1.328) 17.213 5.277 ( -15.447 -8.919 5.520) 18.672 5.927 ( -2.154 -1.244 -1.428) 2.868 6.217 ( 1.084 0.626 -3.740) 3.944 6.528 ( -1.627 -0.939 -4.158) 4.562 8.026 ( 12.816 7.399 0.456) 14.806 8.882 ( 3.277 1.892 -0.224) 3.791 9.913 ( 14.137 8.162 -3.529) 16.701 10.558 ( -3.789 -2.188 0.318) 4.387 13.014 ( -2.244 -1.296 -1.707) 3.103 14.162 ( 4.392 2.536 6.267) 8.062 ======================= Grid point 222 (35/144) ======================= q-point: (-0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( -17.677 -10.206 9.652) 22.578 2.460 ( -19.727 -11.389 0.683) 22.789 3.344 ( -5.070 -2.927 -6.276) 8.583 4.012 ( -24.570 -14.186 -0.797) 28.383 4.684 ( -20.478 -11.823 0.325) 23.648 5.132 ( 4.275 2.468 -3.266) 5.919 5.874 ( -2.248 -1.298 -1.382) 2.941 6.284 ( 4.720 2.725 -5.790) 7.952 6.482 ( -2.472 -1.427 -6.578) 7.171 8.337 ( 12.778 7.377 -0.245) 14.757 9.037 ( 9.811 5.664 2.693) 11.644 10.257 ( 14.560 8.406 -6.057) 17.870 10.474 ( -2.908 -1.679 0.935) 3.486 12.943 ( -4.176 -2.411 -1.010) 4.926 14.246 ( 2.757 1.592 8.660) 9.227 ======================= Grid point 223 (36/144) ======================= q-point: (-0.21 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -19.356 -11.175 14.272) 26.518 1.954 ( -23.068 -13.319 1.354) 26.671 3.233 ( -4.223 -2.438 -7.368) 8.836 3.265 ( -35.597 -20.552 9.139) 42.107 4.164 ( -22.550 -13.019 -2.471) 26.156 5.321 ( 9.301 5.370 -8.879) 13.935 5.825 ( -1.832 -1.058 -1.257) 2.460 6.388 ( -3.363 -1.941 -8.617) 9.452 6.459 ( 7.791 4.498 -4.436) 10.030 8.606 ( 9.570 5.525 -0.654) 11.070 9.343 ( 15.787 9.115 4.430) 18.760 10.431 ( -0.642 -0.371 1.158) 1.375 10.589 ( 13.060 7.540 -10.136) 18.170 12.791 ( -9.325 -5.384 -0.898) 10.805 14.302 ( 2.399 1.385 12.251) 12.561 ======================= Grid point 224 (37/144) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -18.364 -10.602 19.567) 28.854 1.367 ( -25.999 -15.011 2.827) 30.154 2.399 ( -36.450 -21.044 21.694) 47.350 3.148 ( -2.905 -1.677 -7.587) 8.296 3.650 ( -20.040 -11.570 -4.306) 23.538 5.525 ( 7.486 4.322 -13.118) 15.710 5.790 ( -1.110 -0.641 -1.104) 1.692 6.241 ( -8.295 -4.789 -13.796) 16.795 6.743 ( 16.168 9.335 7.241) 20.024 8.786 ( 5.719 3.302 -0.374) 6.614 9.761 ( 18.493 10.677 2.310) 21.479 10.439 ( 1.022 0.590 0.692) 1.368 10.840 ( 6.685 3.860 -17.061) 18.726 12.461 ( -19.637 -11.337 -4.669) 23.150 14.410 ( 8.504 4.910 21.031) 23.210 ======================= Grid point 225 (38/144) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -19.116 -11.037 16.116) 27.330 0.917 ( -14.495 -8.369 26.451) 31.302 1.583 ( -31.095 -17.953 36.867) 51.463 3.099 ( -1.193 -0.689 -7.339) 7.467 3.254 ( -12.460 -7.194 -5.704) 15.477 5.664 ( 4.061 2.345 -15.965) 16.639 5.772 ( -0.431 -0.249 -0.975) 1.095 5.991 ( -12.564 -7.254 -13.171) 19.595 7.337 ( 39.036 22.538 27.248) 52.671 8.886 ( 2.876 1.660 0.424) 3.348 10.133 ( 7.952 4.591 -9.046) 12.890 10.464 ( 0.817 0.472 -0.190) 0.963 10.753 ( -20.883 -12.057 -28.518) 37.347 11.833 ( -29.575 -17.075 -7.017) 34.863 14.825 ( 28.439 16.419 29.560) 44.183 ======================= Grid point 227 (39/144) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 3.506 22.018 18.549) 29.002 1.177 ( 12.368 25.250 6.598) 28.880 2.208 ( 23.134 33.320 24.891) 47.592 3.167 ( 4.614 2.626 -6.298) 8.237 3.497 ( 8.242 18.800 -5.538) 21.262 5.588 ( -1.729 -6.185 -13.205) 14.684 5.787 ( 0.803 0.916 -0.917) 1.525 6.204 ( 7.244 9.377 -14.162) 18.465 6.889 ( -8.026 -19.746 12.559) 24.740 8.849 ( -0.626 -5.072 0.538) 5.138 9.861 ( -11.313 -16.060 -0.226) 19.646 10.395 ( -2.924 -2.353 -0.529) 3.790 10.962 ( 4.186 -4.295 -17.699) 18.687 12.400 ( 21.614 24.391 -9.323) 33.897 14.340 ( -20.728 -12.553 25.737) 35.350 ======================= Grid point 228 (40/144) ======================= q-point: ( 0.14 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 10.755 21.472 11.740) 26.731 1.692 ( 16.443 22.575 0.438) 27.932 2.951 ( 23.790 25.869 9.812) 36.489 3.302 ( 5.696 5.684 -3.908) 8.945 3.922 ( 16.802 19.498 -3.352) 25.956 5.498 ( -0.806 -5.884 -6.648) 8.914 5.820 ( 1.424 1.620 -0.813) 2.305 6.393 ( 5.605 4.460 -9.052) 11.544 6.640 ( -4.000 -9.869 2.142) 10.862 8.735 ( -6.057 -6.191 0.320) 8.667 9.484 ( -12.251 -14.526 3.844) 19.387 10.334 ( 0.330 -4.963 0.009) 4.973 10.854 ( -6.703 -8.785 -9.054) 14.286 12.941 ( 18.251 10.507 -2.672) 21.228 13.927 ( -17.551 -1.299 11.055) 20.783 ======================= Grid point 229 (41/144) ======================= q-point: ( 0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 12.766 20.145 6.022) 24.598 2.197 ( 16.333 18.279 -1.924) 24.588 3.439 ( 7.752 6.538 -2.561) 10.459 3.564 ( 13.398 17.932 -5.130) 22.965 4.465 ( 21.306 17.923 1.500) 27.882 5.462 ( 2.986 -3.739 2.904) 5.597 5.870 ( 1.885 2.422 -0.769) 3.164 6.478 ( 0.476 -0.669 -5.154) 5.219 6.531 ( 0.632 -3.886 -0.088) 3.938 8.505 ( -11.820 -7.191 -0.091) 13.836 9.157 ( -9.105 -11.106 4.045) 14.920 10.274 ( 0.217 -12.183 -0.297) 12.189 10.626 ( -9.754 -0.907 -3.900) 10.544 13.273 ( 10.238 5.305 5.639) 12.835 13.675 ( -10.271 -0.107 -3.635) 10.896 ======================= Grid point 230 (42/144) ======================= q-point: ( 0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 11.131 17.913 1.668) 21.156 2.645 ( 14.918 14.831 -3.870) 21.389 3.602 ( 4.135 6.363 0.117) 7.589 3.879 ( 5.133 9.300 -12.528) 16.425 4.985 ( 17.285 13.376 2.209) 21.967 5.546 ( 9.127 -0.635 11.161) 14.432 5.933 ( 1.794 3.057 -0.684) 3.610 6.438 ( -1.246 -2.934 -4.581) 5.581 6.536 ( 1.116 -1.185 2.948) 3.368 8.190 ( -14.286 -7.313 -0.110) 16.050 8.946 ( -3.912 -6.899 1.835) 8.141 10.026 ( -9.362 -16.766 -2.024) 19.309 10.576 ( -1.113 6.956 -0.596) 7.070 13.386 ( -4.124 3.816 13.554) 14.673 13.592 ( 3.906 -2.173 -14.793) 15.454 ======================= Grid point 231 (43/144) ======================= q-point: ( 0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.649 ( 7.129 14.665 -1.644) 16.389 3.034 ( 13.296 11.898 -5.681) 18.725 3.715 ( 1.712 5.223 1.790) 5.781 3.951 ( -3.609 3.714 -9.078) 10.451 5.321 ( 8.884 7.184 -0.540) 11.439 5.739 ( 10.963 -0.325 13.647) 17.508 5.992 ( 1.021 3.446 -0.331) 3.610 6.367 ( -3.018 -3.413 -0.234) 4.562 6.553 ( 1.680 -0.217 1.277) 2.122 7.883 ( -11.751 -5.611 0.299) 13.026 8.878 ( 1.706 -3.142 -0.275) 3.586 9.679 ( -10.753 -13.379 -2.776) 17.388 10.654 ( 0.522 7.301 -0.309) 7.326 13.293 ( -6.449 0.223 4.142) 7.668 13.692 ( 7.025 -0.646 -6.103) 9.328 ======================= Grid point 232 (44/144) ======================= q-point: ( 0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( 1.430 10.835 -3.169) 11.379 3.337 ( 9.010 5.070 -6.876) 12.416 3.779 ( 1.263 3.795 1.611) 4.312 3.867 ( -9.421 5.164 -2.755) 11.091 5.467 ( 2.639 1.584 -2.667) 4.073 5.855 ( 3.284 -3.648 11.842) 12.819 6.030 ( -0.939 2.971 0.037) 3.116 6.281 ( -2.347 -2.867 2.419) 4.425 6.577 ( 0.811 -0.161 -0.643) 1.048 7.691 ( -4.657 -1.810 0.759) 5.054 8.908 ( 3.074 -2.658 -1.330) 4.276 9.423 ( -3.954 -7.222 -3.353) 8.890 10.719 ( -1.600 6.404 -0.518) 6.621 13.188 ( -4.800 -0.727 0.317) 4.865 13.813 ( 7.061 -0.306 -1.442) 7.214 ======================= Grid point 233 (45/144) ======================= q-point: (-0.50 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( -5.718 6.409 -1.758) 8.767 3.360 ( -5.714 -6.199 -4.798) 9.700 3.726 ( -7.776 1.094 0.310) 7.858 3.949 ( 5.802 13.751 -2.116) 15.074 5.445 ( -3.917 -3.825 -3.783) 6.655 5.767 ( -7.193 -6.748 10.224) 14.206 6.018 ( -2.830 1.811 -1.058) 3.523 6.232 ( -0.890 -1.439 2.031) 2.643 6.572 ( -0.709 -0.916 -1.899) 2.225 7.695 ( 4.286 3.113 0.859) 5.366 8.876 ( -1.320 -4.936 -2.275) 5.593 9.448 ( 9.525 0.490 -2.531) 9.868 10.721 ( -4.597 4.709 -0.459) 6.597 13.111 ( -3.398 0.069 -1.453) 3.696 13.936 ( 7.400 -0.954 2.025) 7.731 ======================= Grid point 234 (46/144) ======================= q-point: (-0.43 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( -13.383 0.881 2.546) 13.652 3.093 ( -14.560 -7.488 -2.222) 16.522 3.595 ( -8.349 1.426 -2.085) 8.723 4.205 ( 6.796 9.733 -5.161) 12.944 5.249 ( -10.942 -7.987 -2.819) 13.837 5.478 ( -15.574 -8.010 7.890) 19.209 5.975 ( -3.350 0.789 -1.383) 3.709 6.218 ( -0.105 0.567 -1.669) 1.766 6.541 ( -1.181 -1.277 -2.870) 3.356 7.890 ( 10.918 7.005 0.506) 12.982 8.831 ( 1.846 -2.571 -1.360) 3.445 9.695 ( 15.233 2.086 -2.302) 15.547 10.660 ( -6.434 3.228 -0.140) 7.200 13.066 ( -2.958 1.733 -2.226) 4.088 14.051 ( 7.371 -2.660 4.958) 9.273 ======================= Grid point 235 (47/144) ======================= q-point: (-0.36 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.467 ( -19.127 -4.067 7.264) 20.860 2.717 ( -19.216 -6.839 -0.428) 20.401 3.463 ( -8.265 1.808 -5.190) 9.926 4.244 ( -11.381 -4.079 -6.412) 13.685 4.921 ( -16.945 -8.176 3.092) 19.066 5.164 ( -7.744 -1.197 0.520) 7.853 5.919 ( -3.401 0.212 -1.286) 3.642 6.250 ( 2.250 2.625 -5.149) 6.202 6.507 ( -1.534 -0.988 -4.338) 4.706 8.190 ( 13.004 8.226 -0.132) 15.388 8.908 ( 8.006 0.759 1.235) 8.136 9.998 ( 16.657 0.238 -3.034) 16.933 10.582 ( -5.560 3.862 -0.279) 6.776 13.030 ( -4.436 3.232 -2.102) 5.877 14.137 ( 6.701 -5.197 7.262) 11.165 ======================= Grid point 236 (48/144) ======================= q-point: (-0.29 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -21.877 -6.659 11.288) 25.502 2.269 ( -23.312 -6.860 0.510) 24.306 3.337 ( -7.975 1.391 -6.605) 10.448 3.726 ( -32.255 -11.747 1.202) 34.349 4.463 ( -23.320 -8.885 0.318) 24.958 5.227 ( 6.981 5.943 -4.903) 10.397 5.862 ( -2.996 -0.091 -1.091) 3.190 6.359 ( 5.939 4.406 -4.910) 8.877 6.458 ( -3.129 -0.599 -7.262) 7.930 8.488 ( 11.143 6.727 -0.660) 13.033 9.131 ( 14.572 3.421 3.936) 15.477 10.249 ( 12.361 -4.550 -1.991) 13.322 10.590 ( 1.304 8.203 -3.812) 9.139 12.955 ( -8.784 3.911 -1.556) 9.740 14.182 ( 6.167 -8.015 9.435) 13.831 ======================= Grid point 237 (49/144) ======================= q-point: (-0.21 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -22.022 -7.576 15.407) 27.924 1.744 ( -27.685 -6.976 0.633) 28.557 2.947 ( -37.941 -8.184 11.641) 40.521 3.247 ( -7.999 2.617 -6.100) 10.394 3.950 ( -24.155 -6.942 -3.031) 25.315 5.426 ( 8.120 4.528 -9.472) 13.272 5.815 ( -2.106 -0.021 -0.959) 2.314 6.362 ( -6.904 0.087 -10.484) 12.553 6.566 ( 11.292 5.110 0.080) 12.394 8.711 ( 7.641 4.019 -0.495) 8.648 9.482 ( 19.821 3.769 4.337) 20.637 10.346 ( 5.402 -4.034 0.118) 6.744 10.783 ( 8.390 7.802 -10.434) 15.496 12.773 ( -17.064 4.209 -2.621) 17.770 14.210 ( 8.628 -10.388 14.051) 19.488 ======================= Grid point 242 (50/144) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 9.116 22.927 10.578) 26.845 2.174 ( 10.730 23.265 -1.085) 25.643 3.371 ( 7.820 9.329 -4.772) 13.075 3.578 ( 11.230 25.692 -1.572) 28.083 4.360 ( 12.799 22.381 1.362) 25.818 5.353 ( 2.412 -7.727 -2.495) 8.471 5.864 ( 1.838 2.706 -0.700) 3.345 6.452 ( -0.153 -7.321 -4.675) 8.688 6.463 ( 2.977 1.669 -4.413) 5.579 8.574 ( -4.922 -9.767 -0.659) 10.957 9.174 ( -7.632 -14.546 4.524) 17.038 10.195 ( -4.485 -8.816 -0.047) 9.891 10.696 ( -1.649 -5.285 -5.146) 7.559 13.097 ( 13.398 4.900 -2.068) 14.415 13.938 ( -15.892 1.229 7.441) 17.591 ======================= Grid point 243 (51/144) ======================= q-point: ( 0.21 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 9.829 21.226 6.312) 24.228 2.592 ( 11.259 19.784 -2.301) 22.880 3.569 ( 6.220 5.588 -3.806) 9.187 3.953 ( 3.631 19.384 -11.341) 22.749 4.838 ( 16.295 17.693 5.285) 24.627 5.372 ( 7.016 -4.474 4.965) 9.690 5.932 ( 2.111 3.471 -0.606) 4.107 6.401 ( 1.026 -4.681 -5.663) 7.419 6.505 ( 1.076 -0.324 0.638) 1.292 8.333 ( -10.402 -9.793 -0.612) 14.299 8.935 ( -4.713 -9.772 2.607) 11.158 9.982 ( -5.993 -14.905 -0.716) 16.081 10.661 ( -0.782 3.763 -1.615) 4.169 13.344 ( 11.000 1.166 -1.527) 11.166 13.683 ( -13.860 0.816 2.578) 14.121 ======================= Grid point 244 (52/144) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.697 ( 7.416 18.038 2.215) 19.628 2.977 ( 10.154 17.538 -2.705) 20.445 3.698 ( 3.831 1.849 -2.221) 4.799 4.117 ( -3.820 14.433 -10.895) 18.483 5.242 ( 10.882 11.209 2.516) 15.823 5.506 ( 11.956 -3.062 9.733) 15.717 6.005 ( 1.788 3.765 -0.609) 4.212 6.365 ( -0.826 -3.979 -3.313) 5.243 6.519 ( 1.547 -0.070 2.424) 2.877 8.031 ( -12.008 -8.414 -0.228) 14.664 8.815 ( 0.012 -5.401 0.389) 5.415 9.692 ( -8.168 -15.441 -1.496) 17.532 10.731 ( 0.813 8.253 -0.375) 8.302 13.461 ( -11.046 2.015 5.854) 12.662 13.527 ( 9.259 -2.913 -6.743) 11.819 ======================= Grid point 245 (53/144) ======================= q-point: ( 0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 3.185 14.932 -1.106) 15.308 3.285 ( 5.946 12.208 -2.458) 13.800 3.750 ( 2.558 -1.628 -0.857) 3.151 4.148 ( -8.781 15.259 -5.834) 18.547 5.439 ( 3.252 3.845 -1.590) 5.280 5.687 ( 10.760 -4.407 10.752) 15.836 6.066 ( 0.623 3.423 -0.594) 3.529 6.290 ( -2.430 -3.834 0.446) 4.561 6.557 ( 1.656 0.726 0.959) 2.047 7.774 ( -8.017 -5.193 0.215) 9.554 8.814 ( 3.648 -2.734 -0.681) 4.609 9.412 ( -6.031 -12.333 -2.428) 13.942 10.828 ( -0.766 9.172 -0.447) 9.215 13.297 ( -7.826 0.105 0.792) 7.867 13.661 ( 8.250 -2.318 -1.754) 8.747 ======================= Grid point 246 (54/144) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.105 ( -3.668 12.642 -1.708) 13.273 3.382 ( -2.306 -0.367 -2.650) 3.532 3.775 ( 0.882 -0.863 0.425) 1.305 4.165 ( -7.588 19.333 -3.023) 20.988 5.455 ( -1.672 -3.076 -3.224) 4.759 5.753 ( 1.944 -5.987 9.433) 11.340 6.086 ( -1.890 2.325 -0.996) 3.158 6.226 ( -0.810 -2.172 1.325) 2.670 6.575 ( -0.256 0.109 -0.092) 0.293 7.671 ( 0.224 -0.403 0.361) 0.586 8.831 ( 0.653 -4.117 -1.382) 4.391 9.292 ( 4.695 -5.561 -2.440) 7.676 10.873 ( -4.365 7.823 -0.576) 8.977 13.190 ( -4.848 1.163 -0.832) 5.054 13.774 ( 7.894 -3.513 0.770) 8.674 ======================= Grid point 248 (55/144) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.060 ( -13.267 6.508 2.170) 14.935 3.248 ( -9.068 -3.280 -3.772) 10.354 3.727 ( -4.603 -0.912 -0.542) 4.724 4.288 ( -1.508 17.476 -3.687) 17.924 5.323 ( -6.591 -7.620 -2.575) 10.399 5.627 ( -8.596 -6.347 7.478) 13.043 6.052 ( -3.662 1.228 -1.388) 4.104 6.219 ( 0.726 0.470 -0.334) 0.928 6.552 ( -1.565 -0.868 -0.960) 2.031 7.774 ( 8.677 4.122 0.145) 9.607 8.777 ( -0.081 -4.060 -1.750) 4.422 9.439 ( 13.629 -1.297 -1.474) 13.770 10.832 ( -7.457 5.311 -0.339) 9.161 13.147 ( -2.943 3.632 -2.472) 5.288 13.867 ( 7.829 -5.739 3.600) 10.353 ======================= Grid point 249 (56/144) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.789 ( -19.020 -1.011 5.370) 19.789 2.995 ( -16.992 -1.489 -1.778) 17.150 3.627 ( -6.599 1.276 -3.891) 7.766 4.376 ( -5.221 4.835 -8.276) 10.914 5.098 ( -10.321 -4.487 3.765) 11.868 5.352 ( -14.130 -3.926 3.445) 15.064 5.993 ( -4.003 0.806 -1.311) 4.288 6.251 ( 1.073 2.652 -3.506) 4.525 6.517 ( -1.051 -0.962 -1.561) 2.113 8.031 ( 13.313 5.971 -0.308) 14.594 8.786 ( 4.747 -1.496 -0.226) 4.982 9.700 ( 16.181 -0.991 -1.284) 16.262 10.736 ( -7.610 3.284 -0.257) 8.292 13.149 ( -3.041 6.460 -3.610) 8.001 13.930 ( 7.592 -8.889 5.993) 13.136 ======================= Grid point 250 (57/144) ======================= q-point: (-0.36 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( -22.564 -3.241 8.032) 24.170 2.624 ( -21.853 -2.656 -0.641) 22.023 3.515 ( -8.463 2.674 -5.559) 10.472 4.110 ( -21.321 -7.923 -9.273) 24.563 4.803 ( -21.067 -2.374 6.688) 22.230 5.221 ( 0.105 5.851 -0.018) 5.852 5.927 ( -4.007 0.404 -0.876) 4.121 6.321 ( 3.207 4.041 -5.488) 7.532 6.495 ( -1.145 -0.088 -2.797) 3.024 8.330 ( 13.396 4.305 -0.768) 14.092 8.920 ( 10.831 0.608 2.425) 11.116 9.972 ( 15.208 -1.278 -1.141) 15.304 10.660 ( -3.339 2.571 -1.544) 4.488 13.152 ( -5.782 8.414 -3.455) 10.778 13.953 ( 7.104 -12.150 7.155) 15.789 ======================= Grid point 258 (58/144) ======================= q-point: ( 0.21 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.745 ( 7.723 18.141 4.240) 20.168 2.992 ( 10.322 18.505 -0.202) 21.190 3.651 ( 3.230 2.387 -4.458) 6.001 4.331 ( -0.370 16.321 -12.220) 20.392 5.134 ( 12.072 8.027 10.129) 17.686 5.334 ( 5.998 4.130 1.276) 7.393 6.005 ( 2.364 3.406 -0.994) 4.264 6.316 ( 1.632 -3.617 -4.306) 5.856 6.506 ( 0.369 0.720 0.870) 1.188 8.100 ( -7.208 -12.615 -0.659) 14.545 8.778 ( -2.147 -5.263 0.453) 5.702 9.682 ( -8.368 -14.130 -0.716) 16.438 10.771 ( 3.661 6.599 -0.370) 7.556 13.322 ( 9.799 -2.720 -5.480) 11.552 13.705 ( -13.663 0.978 6.328) 15.089 ======================= Grid point 259 (59/144) ======================= q-point: ( 0.29 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( 5.505 14.248 0.274) 15.277 3.346 ( 7.252 17.358 2.050) 18.923 3.679 ( 1.193 -3.029 -3.163) 4.539 4.453 ( -5.070 17.257 -8.783) 20.016 5.387 ( 12.413 -1.498 8.622) 15.188 5.465 ( 3.242 3.223 0.271) 4.579 6.077 ( 1.861 3.026 -1.163) 3.738 6.282 ( -0.995 -3.850 -1.249) 4.168 6.539 ( 1.659 1.898 1.614) 2.993 7.845 ( -7.730 -9.384 -0.402) 12.164 8.740 ( 1.768 -1.607 -0.683) 2.485 9.395 ( -7.434 -13.497 -1.117) 15.449 10.909 ( 2.403 8.673 -0.286) 9.004 13.410 ( 0.473 -3.956 -6.135) 7.315 13.537 ( -2.609 1.198 5.976) 6.630 ======================= Grid point 260 (60/144) ======================= q-point: ( 0.36 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( 2.950 11.437 -2.448) 12.062 3.493 ( -6.481 6.061 2.086) 9.115 3.714 ( 5.561 0.047 0.429) 5.578 4.518 ( -8.147 19.418 -5.288) 21.711 5.459 ( -2.062 -2.303 -1.328) 3.364 5.573 ( 10.193 -6.185 6.521) 13.590 6.125 ( 0.196 2.229 -1.330) 2.603 6.222 ( -1.380 -2.509 0.522) 2.910 6.582 ( 0.579 1.508 1.345) 2.102 7.671 ( -2.854 -4.562 -0.293) 5.389 8.782 ( 2.266 0.062 -0.841) 2.418 9.178 ( -1.401 -10.387 -1.797) 10.634 11.009 ( -1.306 7.831 -0.609) 7.962 13.307 ( -6.415 1.316 -0.597) 6.576 13.597 ( 7.016 -3.935 0.666) 8.072 ======================= Grid point 261 (61/144) ======================= q-point: (-0.57 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.343 ( -10.646 -2.211 0.752) 10.899 3.359 ( -3.190 11.087 -2.560) 11.818 3.752 ( -1.240 -2.050 2.263) 3.296 4.576 ( -7.807 18.698 -3.901) 20.634 5.343 ( -4.558 -6.888 -1.501) 8.395 5.625 ( 2.074 -6.027 5.135) 8.184 6.118 ( -2.557 0.794 -1.407) 3.024 6.205 ( 0.984 0.199 0.048) 1.005 6.581 ( -1.704 0.291 0.917) 1.957 7.669 ( 5.277 0.149 -0.377) 5.292 8.766 ( -2.374 -1.890 -1.420) 3.351 9.193 ( 10.695 -3.992 -1.222) 11.481 11.011 ( -5.951 5.059 -0.559) 7.831 13.246 ( -3.632 4.384 -1.708) 5.943 13.670 ( 6.966 -6.391 2.238) 9.715 ======================= Grid point 262 (62/144) ======================= q-point: (-0.50 0.21 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.082 ( -15.373 -2.662 2.166) 15.752 3.301 ( -14.687 5.813 -0.481) 15.803 3.688 ( -1.220 -2.450 -1.746) 3.247 4.566 ( -9.458 5.509 -7.624) 13.339 5.209 ( -5.104 0.378 4.074) 6.542 5.517 ( -7.826 -4.286 3.047) 9.429 6.069 ( -3.551 0.575 -1.479) 3.889 6.248 ( 2.217 1.964 -1.580) 3.356 6.539 ( -2.388 -0.398 0.605) 2.496 7.843 ( 12.027 2.096 -0.502) 12.218 8.725 ( 0.446 -0.887 -1.129) 1.504 9.407 ( 15.192 -1.389 -0.704) 15.272 10.912 ( -8.681 2.031 -0.220) 8.918 13.263 ( -1.620 7.481 -4.148) 8.706 13.709 ( 6.281 -9.274 4.906) 12.228 ======================= Grid point 273 (63/144) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.287 ( 3.362 10.789 -1.029) 11.347 3.570 ( 7.991 -2.961 -1.664) 8.683 3.667 ( -2.291 8.546 4.654) 9.997 4.773 ( 2.366 12.139 -6.650) 14.042 5.311 ( 7.942 -2.324 4.374) 9.359 5.520 ( -4.650 -0.231 0.569) 4.691 6.129 ( 1.606 2.094 -1.300) 2.941 6.217 ( -0.734 -2.337 -0.203) 2.458 6.584 ( 1.208 2.042 1.618) 2.872 7.673 ( -3.720 -6.589 -0.705) 7.600 8.755 ( 2.436 2.947 -1.196) 4.006 9.142 ( -6.975 -10.906 -0.901) 12.977 11.064 ( 3.228 5.755 -0.567) 6.623 13.353 ( 4.360 -1.202 -2.799) 5.319 13.537 ( -6.200 -1.183 3.258) 7.103 ======================= Grid point 274 (64/144) ======================= q-point: ( 0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.421 ( -0.187 5.737 -2.685) 6.337 3.511 ( -3.221 -1.559 -0.844) 3.676 3.765 ( -0.246 2.321 6.688) 7.084 4.878 ( -5.590 12.749 -4.712) 14.696 5.364 ( -4.235 -4.332 0.467) 6.077 5.457 ( 7.794 -4.898 1.814) 9.382 6.159 ( -0.859 1.142 -1.015) 1.753 6.189 ( 0.417 -0.866 -0.090) 0.965 6.607 ( -0.446 0.758 1.838) 2.037 7.601 ( 1.044 -1.859 -0.853) 2.297 8.823 ( -2.553 3.596 -1.036) 4.530 8.991 ( 4.651 -7.251 -1.140) 8.690 11.125 ( -1.730 3.048 -0.788) 3.592 13.362 ( -4.126 4.043 -0.393) 5.790 13.500 ( 4.927 -5.234 1.030) 7.262 ======================= Grid point 422 (65/144) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.000 0.000 28.388) 28.388 1.312 ( 0.000 -0.000 28.388) 28.388 2.126 ( -0.000 0.000 46.697) 46.697 2.890 ( 0.000 0.000 -12.501) 12.501 2.890 ( 0.000 -0.000 -12.501) 12.501 5.233 ( 0.000 0.000 -27.702) 27.702 5.745 ( 0.000 0.000 -1.112) 1.112 5.745 ( 0.000 -0.000 -1.112) 1.112 8.960 ( 0.000 0.000 1.589) 1.589 8.960 ( 0.000 -0.000 1.589) 1.589 9.055 ( 0.000 -0.000 4.912) 4.912 10.443 ( -0.000 0.000 -1.229) 1.229 10.443 ( 0.000 -0.000 -1.229) 1.229 11.447 ( 0.000 0.000 -1.557) 1.557 15.436 ( -0.000 -0.000 0.865) 0.865 ======================= Grid point 423 (66/144) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 4.288 2.475 26.793) 27.247 1.397 ( 5.209 3.007 29.771) 30.373 2.366 ( 16.798 9.698 29.971) 35.701 2.953 ( 3.928 2.268 -11.436) 12.303 3.038 ( 14.068 8.122 -7.217) 17.775 5.233 ( 0.447 0.258 -25.185) 25.190 5.752 ( 0.525 0.303 -1.169) 1.316 5.845 ( 7.833 4.522 -4.133) 9.944 7.730 ( -43.817 -25.298 10.773) 51.729 8.950 ( -2.069 -1.194 1.098) 2.629 9.925 ( 9.473 5.469 -1.290) 11.014 10.414 ( -1.427 -0.824 -0.728) 1.801 10.556 ( 11.603 6.699 -9.147) 16.222 11.748 ( 25.962 14.989 -3.399) 30.170 15.108 ( -24.414 -14.095 8.777) 29.525 ======================= Grid point 424 (67/144) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 10.659 6.154 21.200) 24.514 1.621 ( 13.540 7.817 22.978) 27.793 2.770 ( 16.063 9.274 2.354) 18.696 3.076 ( 6.414 3.703 -9.622) 12.142 3.535 ( 26.281 15.173 5.514) 30.843 5.274 ( 3.315 1.914 -18.133) 18.533 5.772 ( 1.144 0.660 -1.293) 1.848 6.069 ( 10.034 5.793 -8.087) 14.129 6.964 ( -22.243 -12.842 3.654) 25.943 8.852 ( -6.389 -3.689 0.258) 7.382 9.808 ( -11.694 -6.751 6.725) 15.085 10.388 ( -0.503 -0.290 0.206) 0.616 10.700 ( -1.327 -0.766 -13.739) 13.824 12.476 ( 29.473 17.016 -7.493) 34.847 14.474 ( -25.835 -14.916 15.794) 33.754 ======================= Grid point 425 (68/144) ======================= q-point: ( 0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 13.508 7.799 14.294) 21.157 1.994 ( 16.777 9.686 12.836) 23.239 3.129 ( 14.511 8.378 -11.324) 20.224 3.251 ( 8.184 4.725 -7.107) 11.824 4.195 ( 27.745 16.019 8.818) 33.229 5.400 ( 7.348 4.242 -8.863) 12.270 5.808 ( 1.864 1.076 -1.457) 2.599 6.279 ( 6.742 3.893 -8.901) 11.825 6.607 ( -8.665 -5.003 -2.154) 10.234 8.643 ( -11.051 -6.380 -0.305) 12.764 9.489 ( -14.360 -8.290 8.061) 18.437 10.401 ( 1.644 0.949 0.883) 2.094 10.543 ( -10.854 -6.267 -11.134) 16.764 13.028 ( 16.900 9.757 -8.754) 21.388 13.966 ( -16.411 -9.475 16.310) 25.003 ======================= Grid point 426 (69/144) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( 13.212 7.628 7.702) 17.090 2.380 ( 15.354 8.864 4.441) 18.277 3.451 ( 8.327 4.807 -4.120) 10.460 3.456 ( 12.625 7.289 -12.929) 19.486 4.790 ( 21.440 12.378 5.876) 25.444 5.620 ( 11.117 6.418 -0.459) 12.845 5.858 ( 2.344 1.353 -1.586) 3.137 6.340 ( -0.821 -0.474 -7.305) 7.366 6.547 ( 2.131 1.230 -3.023) 3.898 8.344 ( -13.714 -7.918 -0.175) 15.836 9.163 ( -12.304 -7.104 5.070) 15.085 10.225 ( -15.257 -8.809 -7.282) 19.063 10.463 ( 3.403 1.964 0.826) 4.015 13.287 ( 4.890 2.823 -11.721) 13.011 13.705 ( -5.348 -3.088 16.666) 17.774 ======================= Grid point 427 (70/144) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 10.814 6.244 2.077) 12.659 2.719 ( 13.287 7.671 -2.073) 15.482 3.630 ( 6.426 3.710 -1.149) 7.509 3.701 ( 7.541 4.354 -8.523) 12.184 5.187 ( 12.163 7.022 1.848) 14.166 5.911 ( 12.498 7.216 5.767) 15.541 5.914 ( 2.169 1.252 -1.614) 2.979 6.319 ( -0.687 -0.397 -5.683) 5.738 6.599 ( 1.395 0.806 -0.032) 1.612 8.023 ( -12.677 -7.319 0.439) 14.645 8.940 ( -5.997 -3.462 0.511) 6.943 9.847 ( -16.077 -9.282 -4.488) 19.099 10.550 ( 3.683 2.126 0.243) 4.259 13.288 ( -3.047 -1.759 -7.571) 8.348 13.693 ( 2.748 1.587 9.933) 10.428 ======================= Grid point 428 (71/144) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 7.123 4.112 -2.047) 8.476 3.009 ( 10.932 6.312 -7.524) 14.696 3.741 ( 2.686 1.551 1.272) 3.352 3.803 ( 1.338 0.772 -2.905) 3.290 5.392 ( 5.491 3.170 -0.082) 6.341 5.954 ( 1.158 0.669 -1.559) 2.054 6.144 ( 5.197 3.000 10.159) 11.799 6.306 ( 0.181 0.105 -3.958) 3.964 6.606 ( -0.777 -0.449 2.048) 2.236 7.775 ( -7.594 -4.384 1.064) 8.833 8.884 ( 0.732 0.423 -2.397) 2.541 9.495 ( -12.558 -7.250 -3.882) 15.011 10.625 ( 2.388 1.378 -0.374) 2.782 13.203 ( -3.637 -2.100 -2.631) 4.955 13.784 ( 4.612 2.663 3.134) 6.179 ======================= Grid point 429 (72/144) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( 2.682 1.548 -4.178) 5.200 3.202 ( 3.999 2.309 -11.252) 12.163 3.747 ( -2.325 -1.342 2.758) 3.849 3.808 ( 0.619 0.358 -0.028) 0.716 5.451 ( -0.632 -0.365 -0.386) 0.826 5.965 ( -0.322 -0.186 -1.467) 1.513 6.112 ( -6.329 -3.654 9.162) 11.720 6.334 ( 0.343 0.198 2.691) 2.720 6.565 ( -2.635 -1.521 0.740) 3.131 7.685 ( 0.303 0.175 1.274) 1.321 8.895 ( -1.813 -1.047 -2.300) 3.110 9.341 ( 1.576 0.910 -4.753) 5.090 10.655 ( 0.090 0.052 -0.638) 0.646 13.123 ( -2.986 -1.724 -0.048) 3.448 13.909 ( 5.944 3.432 -0.430) 6.876 ======================= Grid point 431 (73/144) ======================= q-point: (-0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.746 ( -2.116 -1.222 -3.740) 4.467 3.148 ( -8.105 -4.680 -6.947) 11.656 3.633 ( -7.084 -4.090 2.816) 8.651 3.884 ( 5.099 2.944 -7.485) 9.523 5.360 ( -6.744 -3.894 0.703) 7.819 5.875 ( -13.806 -7.971 10.705) 19.203 5.941 ( -1.547 -0.893 -1.394) 2.266 6.293 ( -3.369 -1.945 5.220) 6.510 6.491 ( -3.288 -1.898 -3.051) 4.870 7.787 ( 7.921 4.573 0.924) 9.193 8.838 ( -0.856 -0.494 -1.156) 1.521 9.526 ( 11.616 6.707 -4.363) 14.105 10.629 ( -2.154 -1.243 -0.419) 2.522 13.064 ( -2.023 -1.168 1.225) 2.638 14.059 ( 6.438 3.717 -1.837) 7.657 ======================= Grid point 432 (74/144) ======================= q-point: (-0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( -7.225 -4.171 0.201) 8.345 2.873 ( -14.156 -8.173 -1.134) 16.386 3.432 ( -9.263 -5.348 0.385) 10.703 3.957 ( -1.156 -0.667 -18.198) 18.247 5.166 ( -8.562 -4.943 3.958) 10.649 5.462 ( -20.247 -11.690 11.639) 26.117 5.896 ( -2.165 -1.250 -1.394) 2.862 6.214 ( -2.347 -1.355 3.540) 4.458 6.414 ( -3.255 -1.879 -5.871) 6.971 8.034 ( 12.226 7.059 0.310) 14.120 8.903 ( 6.547 3.780 2.039) 7.830 9.826 ( 13.030 7.523 -4.351) 15.662 10.563 ( -3.215 -1.856 0.117) 3.714 13.023 ( -1.644 -0.949 1.973) 2.738 14.204 ( 5.600 3.233 -1.972) 6.760 ======================= Grid point 433 (75/144) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -11.995 -6.925 7.433) 15.719 2.497 ( -17.520 -10.115 3.496) 20.530 3.220 ( -8.197 -4.732 -4.591) 10.519 3.763 ( -14.932 -8.621 -20.234) 26.584 4.829 ( -24.021 -13.868 11.695) 30.102 5.129 ( -2.897 -1.673 1.915) 3.855 5.843 ( -2.188 -1.263 -1.392) 2.884 6.218 ( 3.338 1.927 -0.298) 3.866 6.327 ( -4.206 -2.428 -6.846) 8.394 8.334 ( 12.420 7.171 -0.074) 14.342 9.141 ( 13.171 7.604 6.693) 16.616 10.125 ( 11.960 6.905 -6.080) 15.089 10.491 ( -2.585 -1.492 0.538) 3.033 12.966 ( -3.764 -2.173 2.387) 4.958 14.323 ( 4.674 2.698 -0.995) 5.488 ======================= Grid point 434 (76/144) ======================= q-point: (-0.21 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( -20.284 -11.711 8.658) 24.971 2.087 ( -14.269 -8.238 14.893) 22.210 3.052 ( -5.887 -3.399 -9.193) 11.434 3.320 ( -20.866 -12.047 -8.448) 25.532 4.200 ( -27.443 -15.844 8.916) 32.919 5.139 ( 1.872 1.081 -8.005) 8.292 5.796 ( -1.711 -0.988 -1.313) 2.373 6.198 ( -6.249 -3.608 -8.157) 10.891 6.411 ( 12.863 7.427 -0.021) 14.853 8.601 ( 9.773 5.642 0.137) 11.286 9.501 ( 16.447 9.496 10.038) 21.481 10.382 ( 9.299 5.369 -9.403) 14.273 10.448 ( -0.926 -0.534 0.390) 1.138 12.804 ( -10.991 -6.345 1.219) 12.749 14.450 ( 6.939 4.006 2.310) 8.338 ======================= Grid point 435 (77/144) ======================= q-point: (-0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -17.726 -10.234 17.427) 26.882 1.754 ( -13.331 -7.697 20.962) 26.007 2.818 ( -20.943 -12.092 11.326) 26.704 2.941 ( -3.517 -2.031 -11.780) 12.460 3.574 ( -24.375 -14.073 1.582) 28.191 5.186 ( 1.875 1.082 -18.170) 18.298 5.764 ( -0.993 -0.573 -1.198) 1.659 6.025 ( -8.041 -4.643 -7.032) 11.648 6.866 ( 26.349 15.212 4.956) 30.826 8.792 ( 6.364 3.674 0.832) 7.395 9.877 ( 14.006 8.086 8.784) 18.404 10.443 ( 0.281 0.162 -0.317) 0.454 10.531 ( 2.038 1.176 -12.797) 13.011 12.394 ( -24.086 -13.906 -2.528) 27.927 14.703 ( 15.164 8.755 7.819) 19.176 ======================= Grid point 436 (78/144) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -4.823 -2.784 28.033) 28.581 1.476 ( -9.760 -5.635 25.756) 28.114 2.357 ( -16.757 -9.675 33.481) 38.670 2.886 ( -1.082 -0.625 -12.715) 12.777 3.092 ( -15.220 -8.787 -7.743) 19.205 5.222 ( 1.028 0.594 -25.203) 25.231 5.748 ( -0.361 -0.209 -1.122) 1.197 5.839 ( -6.898 -3.983 -3.818) 8.833 7.715 ( 46.220 26.685 11.265) 54.546 8.907 ( 3.491 2.016 1.466) 4.290 10.006 ( -13.423 -7.750 -1.564) 15.578 10.444 ( -5.082 -2.934 -7.689) 9.672 10.451 ( 0.153 0.089 -1.033) 1.048 11.746 ( -25.006 -14.437 -2.935) 29.024 15.147 ( 19.835 11.452 7.093) 23.977 ======================= Grid point 438 (79/144) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 6.627 13.934 21.182) 26.206 1.610 ( 1.900 14.464 24.557) 28.564 2.669 ( 9.437 17.865 11.860) 23.429 2.987 ( 7.476 3.294 -9.936) 12.863 3.398 ( 11.322 23.873 0.706) 26.431 5.226 ( 2.270 -1.008 -20.400) 20.551 5.763 ( 0.824 0.873 -1.204) 1.700 5.988 ( 6.362 8.388 -6.895) 12.584 7.083 ( -14.194 -30.716 6.445) 34.445 8.863 ( -0.648 -6.132 0.699) 6.206 9.923 ( -9.031 -8.430 6.382) 13.905 10.378 ( -2.061 -1.996 -1.308) 3.153 10.647 ( 6.481 0.077 -12.398) 13.990 12.257 ( 18.909 28.515 -5.007) 34.580 14.726 ( -18.917 -18.909 11.656) 29.176 ======================= Grid point 439 (80/144) ======================= q-point: ( 0.14 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 7.452 18.600 14.064) 24.481 1.874 ( 10.278 15.483 18.070) 25.921 2.998 ( 10.712 11.690 -8.363) 17.927 3.184 ( 7.625 8.068 -7.609) 13.458 3.954 ( 21.188 24.101 8.637) 33.232 5.296 ( 6.361 0.184 -12.151) 13.716 5.796 ( 1.330 1.708 -1.339) 2.545 6.196 ( 7.532 5.960 -8.853) 13.062 6.656 ( -7.696 -15.103 -0.312) 16.954 8.734 ( -6.218 -7.338 -0.349) 9.624 9.619 ( -12.011 -12.243 8.926) 19.335 10.332 ( 0.738 -5.261 -0.614) 5.348 10.636 ( -3.514 -4.109 -10.566) 11.869 12.831 ( 18.139 15.071 -5.861) 24.300 14.212 ( -20.436 -9.312 13.013) 25.956 ======================= Grid point 440 (81/144) ======================= q-point: ( 0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 7.051 19.889 10.356) 23.506 2.242 ( 12.800 13.794 8.050) 20.467 3.295 ( 11.638 7.080 -11.923) 18.103 3.416 ( 6.882 11.753 -8.050) 15.821 4.569 ( 20.970 19.568 8.122) 29.810 5.456 ( 10.804 0.975 -3.686) 11.457 5.846 ( 1.767 2.673 -1.481) 3.530 6.328 ( 1.890 0.089 -8.038) 8.258 6.498 ( 1.769 -4.103 -3.175) 5.481 8.494 ( -11.483 -8.009 -0.801) 14.023 9.277 ( -11.512 -12.086 7.223) 18.187 10.238 ( -3.007 -13.430 -3.785) 14.274 10.536 ( -4.169 3.464 -3.494) 6.449 13.190 ( 10.555 5.458 -7.896) 14.267 13.843 ( -13.666 -2.814 13.325) 19.293 ======================= Grid point 441 (82/144) ======================= q-point: ( 0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 5.107 19.164 6.182) 20.774 2.593 ( 11.862 11.803 0.217) 16.735 3.544 ( 9.344 4.466 -6.549) 12.253 3.652 ( 5.481 11.227 -8.131) 14.906 5.051 ( 13.867 12.549 3.906) 19.106 5.696 ( 14.539 0.876 2.808) 14.834 5.912 ( 2.088 3.648 -1.300) 4.400 6.315 ( -0.032 -1.677 -5.885) 6.119 6.553 ( 3.907 -0.426 -1.983) 4.402 8.185 ( -13.475 -7.619 -0.375) 15.485 8.995 ( -7.255 -8.838 2.862) 11.787 9.958 ( -10.321 -14.878 -4.171) 18.581 10.568 ( 0.284 6.797 -0.116) 6.804 13.318 ( 0.346 0.502 -10.353) 10.371 13.682 ( -2.497 -0.066 13.446) 13.676 ======================= Grid point 442 (83/144) ======================= q-point: ( 0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.651 ( 2.037 16.093 1.860) 16.327 2.907 ( 10.045 11.072 -5.292) 15.859 3.714 ( 5.552 2.604 -2.142) 6.495 3.810 ( 0.701 8.041 -4.239) 9.117 5.325 ( 6.864 6.057 0.566) 9.172 5.913 ( 6.644 -0.533 1.521) 6.836 6.027 ( 8.018 3.043 4.486) 9.678 6.301 ( -0.208 -1.272 -4.262) 4.452 6.595 ( 1.451 -0.740 1.084) 1.956 7.891 ( -10.907 -5.655 0.462) 12.295 8.860 ( -0.391 -4.038 -1.130) 4.211 9.612 ( -11.618 -12.622 -3.297) 17.469 10.649 ( 0.296 7.047 -0.151) 7.054 13.262 ( -4.561 -0.755 -5.185) 6.947 13.714 ( 4.356 0.148 6.353) 7.704 ======================= Grid point 443 (84/144) ======================= q-point: ( 0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( -1.336 12.502 -1.552) 12.669 3.155 ( 5.844 7.608 -9.215) 13.302 3.793 ( 1.968 -0.009 -0.169) 1.975 3.848 ( -4.720 7.670 0.333) 9.012 5.438 ( 1.949 1.036 -0.426) 2.248 5.967 ( 0.793 0.296 -0.557) 1.014 6.136 ( 1.014 -3.029 8.892) 9.449 6.292 ( 1.878 -1.799 -1.505) 3.005 6.590 ( -1.243 -0.682 1.767) 2.265 7.712 ( -4.170 -2.026 1.037) 4.750 8.866 ( 2.524 -2.297 -2.345) 4.141 9.342 ( -4.826 -6.888 -3.931) 9.284 10.707 ( -1.781 6.285 -0.552) 6.556 13.174 ( -4.204 -0.740 -1.256) 4.450 13.814 ( 6.569 0.156 1.219) 6.683 ======================= Grid point 444 (85/144) ======================= q-point: (-0.50 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( -5.407 9.183 -2.867) 11.035 3.217 ( -3.502 -1.070 -8.353) 9.121 3.752 ( -6.555 -0.146 1.859) 6.815 3.884 ( 0.206 9.072 -3.169) 9.612 5.414 ( -3.398 -3.237 0.132) 4.695 5.945 ( -3.234 -3.649 3.071) 5.763 6.026 ( -6.890 -2.710 4.942) 8.902 6.295 ( 0.332 -3.311 3.036) 4.505 6.537 ( -3.532 -1.004 -0.465) 3.701 7.715 ( 4.289 2.501 0.956) 5.056 8.832 ( -1.234 -4.350 -1.710) 4.834 9.372 ( 9.805 1.615 -4.245) 10.806 10.709 ( -4.376 4.802 -0.585) 6.523 13.103 ( -3.143 -0.093 0.573) 3.196 13.945 ( 7.974 -0.155 -1.075) 8.047 ======================= Grid point 445 (86/144) ======================= q-point: (-0.43 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( -10.037 5.427 -1.001) 11.454 3.033 ( -11.711 -6.019 -3.371) 13.592 3.586 ( -10.755 -1.137 1.328) 10.896 3.986 ( -0.144 6.307 -13.081) 14.523 5.266 ( -7.595 -4.597 2.524) 9.230 5.679 ( -15.947 -10.344 10.500) 21.715 5.944 ( -3.509 0.724 -1.304) 3.813 6.243 ( -2.262 -2.193 3.749) 4.897 6.460 ( -3.624 -1.036 -4.071) 5.548 7.899 ( 10.633 6.094 0.322) 12.260 8.818 ( 4.163 -1.155 0.161) 4.323 9.629 ( 14.571 3.173 -3.596) 15.340 10.656 ( -6.023 3.264 -0.235) 6.855 13.061 ( -2.333 1.114 1.310) 2.898 14.084 ( 8.275 -1.556 -1.586) 8.568 ======================= Grid point 446 (87/144) ======================= q-point: (-0.36 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( -14.554 0.508 4.963) 15.385 2.713 ( -16.310 -6.880 0.519) 17.709 3.372 ( -11.403 -0.862 -2.617) 11.731 3.920 ( -10.316 -3.501 -20.199) 22.950 5.084 ( -12.274 -3.265 7.727) 14.867 5.246 ( -16.169 -7.455 7.732) 19.411 5.889 ( -3.341 0.354 -1.427) 3.650 6.204 ( -0.138 0.629 1.004) 1.193 6.386 ( -3.920 -0.651 -6.217) 7.378 8.185 ( 12.815 7.237 -0.376) 14.722 8.968 ( 11.681 2.555 4.148) 12.656 9.921 ( 14.795 1.901 -3.912) 15.421 10.577 ( -5.671 2.660 -0.109) 6.265 13.032 ( -3.273 2.151 1.702) 4.270 14.200 ( 7.827 -3.859 -1.002) 8.784 ======================= Grid point 447 (88/144) ======================= q-point: (-0.29 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -17.527 -4.831 11.768) 21.657 2.317 ( -19.992 -6.293 5.223) 21.599 3.178 ( -9.905 0.106 -7.799) 12.607 3.575 ( -19.041 -8.792 -15.695) 26.195 4.582 ( -28.928 -9.240 11.074) 32.324 5.154 ( -0.708 3.948 -2.442) 4.696 5.835 ( -2.996 0.208 -1.356) 3.295 6.267 ( 1.290 1.337 -6.059) 6.338 6.313 ( -0.130 2.553 -2.902) 3.867 8.475 ( 11.473 6.070 -0.553) 12.991 9.269 ( 17.223 4.572 8.518) 19.751 10.177 ( 12.621 -0.744 -4.703) 13.489 10.530 ( -2.843 4.036 -1.808) 5.257 12.961 ( -8.230 2.002 1.360) 8.578 14.291 ( 8.788 -5.957 1.225) 10.687 ======================= Grid point 448 (89/144) ======================= q-point: (-0.21 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -22.228 -6.534 10.932) 25.618 1.944 ( -16.687 -6.102 18.692) 25.789 3.003 ( -10.799 -2.685 -9.330) 14.521 3.156 ( -18.136 -1.876 -4.483) 18.776 3.961 ( -30.564 -6.686 7.538) 32.183 5.195 ( -0.133 4.131 -11.952) 12.647 5.790 ( -2.134 0.174 -1.261) 2.485 6.157 ( -8.606 -0.072 -8.317) 11.968 6.569 ( 17.981 6.957 0.627) 19.290 8.705 ( 8.499 4.027 -0.029) 9.405 9.637 ( 18.388 3.120 10.095) 21.207 10.326 ( 6.284 -3.030 -2.630) 7.456 10.579 ( 1.942 6.067 -8.083) 10.292 12.736 ( -19.683 0.499 -1.418) 19.741 14.428 ( 15.032 -6.450 6.525) 17.611 ======================= Grid point 453 (90/144) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 7.440 22.010 5.098) 23.786 2.223 ( 6.930 18.323 15.436) 24.941 3.203 ( 7.706 8.484 -11.199) 16.024 3.446 ( 5.855 16.901 -11.040) 21.019 4.480 ( 14.844 26.205 9.949) 31.718 5.279 ( 7.982 -1.797 -4.676) 9.424 5.842 ( 1.925 2.723 -1.345) 3.595 6.290 ( 2.983 1.849 -8.374) 9.080 6.406 ( 1.589 -7.412 -2.187) 7.889 8.552 ( -5.187 -10.468 -1.207) 11.745 9.319 ( -9.083 -15.989 8.785) 20.380 10.171 ( -4.289 -10.204 -2.719) 11.398 10.588 ( 0.639 -0.010 -4.334) 4.381 13.050 ( 10.966 6.331 -2.191) 12.851 14.093 ( -16.007 -3.010 6.418) 17.506 ======================= Grid point 454 (91/144) ======================= q-point: ( 0.21 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 6.782 16.127 9.745) 20.026 2.568 ( 7.706 22.849 2.309) 24.224 3.426 ( 8.506 5.627 -9.724) 14.092 3.712 ( 4.514 16.443 -11.015) 20.299 4.971 ( 12.825 19.028 7.175) 24.042 5.439 ( 12.486 -2.386 1.037) 12.755 5.911 ( 2.189 3.380 -1.438) 4.276 6.285 ( 0.756 -2.788 -4.912) 5.698 6.466 ( 5.072 0.193 -3.882) 6.390 8.309 ( -9.777 -10.202 -1.572) 14.218 9.017 ( -7.542 -12.342 5.023) 15.311 9.947 ( -6.678 -14.266 -2.603) 15.965 10.630 ( 0.998 5.683 -1.069) 5.868 13.248 ( 7.301 0.496 -5.230) 8.995 13.821 ( -12.234 -0.072 7.973) 14.603 ======================= Grid point 455 (92/144) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 4.258 13.877 4.868) 15.310 2.930 ( 5.661 23.294 -0.528) 23.978 3.605 ( 7.544 1.247 -5.905) 9.661 3.927 ( 0.816 15.314 -7.390) 17.024 5.290 ( 6.041 10.311 2.079) 12.130 5.667 ( 15.424 -3.413 5.083) 16.594 5.987 ( 2.466 3.285 -1.225) 4.287 6.282 ( 0.782 -1.437 -3.547) 3.906 6.544 ( 3.507 -0.051 -0.840) 3.607 8.020 ( -10.929 -8.629 -0.824) 13.950 8.825 ( -2.359 -7.071 0.739) 7.491 9.653 ( -9.162 -14.453 -2.068) 17.237 10.726 ( 0.992 8.474 -0.088) 8.533 13.313 ( -0.030 -0.859 -7.492) 7.541 13.680 ( -2.856 -0.422 8.844) 9.304 ======================= Grid point 456 (93/144) ======================= q-point: ( 0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( 0.956 12.691 1.307) 12.794 3.213 ( 0.785 18.553 -3.929) 18.981 3.723 ( 5.670 -0.719 -1.203) 5.841 4.048 ( -4.267 14.390 -3.915) 15.511 5.422 ( 1.679 3.114 -0.325) 3.552 5.863 ( 10.427 -5.139 5.310) 12.780 6.061 ( 2.740 1.152 0.364) 2.994 6.267 ( -0.484 -2.041 -2.012) 2.906 6.590 ( 1.190 0.581 1.472) 1.980 7.778 ( -7.140 -5.624 0.118) 9.090 8.787 ( 2.847 -2.776 -1.649) 4.304 9.358 ( -7.508 -11.731 -2.390) 14.131 10.819 ( -1.091 8.988 -0.349) 9.061 13.255 ( -4.761 0.193 -3.423) 5.867 13.695 ( 4.880 -1.972 3.851) 6.522 ======================= Grid point 457 (94/144) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( -3.502 12.320 -0.916) 12.841 3.300 ( -5.297 5.735 -4.942) 9.240 3.792 ( 0.999 0.901 1.179) 1.789 4.093 ( -6.814 15.583 -3.489) 17.362 5.424 ( -1.572 -2.479 -0.125) 2.939 5.920 ( 2.427 -6.519 5.419) 8.818 6.076 ( -1.436 -0.911 0.849) 1.900 6.242 ( 0.747 -2.582 -0.170) 2.694 6.588 ( -2.211 0.508 1.427) 2.680 7.680 ( 0.618 -1.242 0.451) 1.459 8.798 ( 0.081 -3.766 -1.545) 4.071 9.228 ( 4.467 -4.282 -3.330) 7.027 10.859 ( -4.335 7.772 -0.638) 8.922 13.176 ( -4.502 1.164 -0.337) 4.662 13.787 ( 7.726 -2.863 0.303) 8.245 ======================= Grid point 459 (95/144) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( -10.170 11.843 -0.502) 15.619 3.169 ( -9.745 -3.182 -3.037) 10.692 3.735 ( -6.798 -1.587 1.192) 7.082 4.141 ( -5.996 13.875 -8.909) 17.545 5.329 ( -4.526 -4.166 2.126) 6.509 5.792 ( -7.632 -9.480 7.593) 14.345 6.023 ( -3.818 0.797 -1.147) 4.065 6.234 ( 0.653 -1.942 1.227) 2.388 6.527 ( -4.428 0.091 -0.777) 4.496 7.776 ( 8.619 3.066 0.031) 9.149 8.747 ( 0.735 -3.322 -0.915) 3.524 9.392 ( 13.670 0.211 -2.715) 13.938 10.824 ( -7.134 5.489 -0.438) 9.012 13.127 ( -3.079 2.620 0.428) 4.066 13.898 ( 8.653 -4.424 -0.556) 9.735 ======================= Grid point 460 (96/144) ======================= q-point: (-0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( -15.191 -2.145 4.001) 15.855 2.954 ( -15.555 4.446 -1.195) 16.222 3.559 ( -9.755 -1.837 -1.979) 10.122 4.094 ( -10.552 2.616 -15.880) 19.245 5.220 ( -5.233 1.644 5.398) 7.696 5.476 ( -16.473 -8.809 8.009) 20.325 5.962 ( -3.885 0.825 -1.437) 4.224 6.222 ( -0.754 0.301 0.579) 0.997 6.453 ( -3.900 0.555 -3.802) 5.475 8.019 ( 13.017 4.917 -0.857) 13.941 8.800 ( 7.712 -0.423 1.542) 7.876 9.661 ( 15.457 0.320 -2.198) 15.616 10.731 ( -7.825 3.219 -0.171) 8.463 13.118 ( -2.398 4.464 0.215) 5.071 13.993 ( 8.421 -7.121 0.118) 11.029 ======================= Grid point 461 (97/144) ======================= q-point: (-0.36 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( -17.384 -3.595 6.762) 18.997 2.642 ( -21.183 -1.010 4.755) 21.734 3.374 ( -10.356 0.859 -7.298) 12.698 3.818 ( -17.003 -5.732 -16.630) 24.465 4.998 ( -24.349 -3.963 10.602) 26.851 5.240 ( -2.811 6.258 1.206) 6.966 5.902 ( -3.796 0.668 -1.445) 4.116 6.237 ( 1.745 2.300 -2.296) 3.689 6.398 ( -3.981 2.005 -5.493) 7.074 8.305 ( 13.423 3.641 -1.497) 13.988 9.008 ( 14.643 1.277 5.526) 15.703 9.932 ( 14.547 0.063 -2.587) 14.776 10.632 ( -5.571 1.764 -0.969) 5.923 13.116 ( -4.408 5.831 -0.350) 7.317 14.050 ( 8.213 -10.210 2.078) 13.267 ======================= Grid point 469 (98/144) ======================= q-point: ( 0.21 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.829 ( 4.877 13.918 2.503) 14.959 3.038 ( 11.487 20.413 5.750) 24.118 3.529 ( 3.228 4.830 -6.754) 8.909 4.061 ( 3.621 16.588 -12.789) 21.256 5.331 ( 5.170 15.401 6.860) 17.634 5.373 ( 10.732 -3.320 3.352) 11.723 5.976 ( 2.414 2.979 -1.565) 4.141 6.247 ( 1.486 -1.032 -2.053) 2.736 6.484 ( 3.718 1.656 -2.672) 4.869 8.075 ( -6.942 -12.301 -1.602) 14.216 8.803 ( -3.849 -7.940 1.933) 9.033 9.660 ( -8.165 -13.753 -1.399) 16.056 10.765 ( 3.976 7.147 -0.126) 8.180 13.232 ( 6.061 -1.468 -2.944) 6.896 13.815 ( -11.133 -0.968 3.911) 11.839 ======================= Grid point 470 (99/144) ======================= q-point: ( 0.29 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.034 ( 3.557 11.450 0.026) 11.990 3.430 ( 4.939 23.102 6.032) 24.382 3.595 ( 4.161 -2.068 -4.290) 6.324 4.264 ( -0.690 17.008 -9.047) 19.277 5.458 ( -0.298 5.288 -0.093) 5.297 5.564 ( 13.044 -5.978 6.910) 15.925 6.046 ( 2.014 2.668 -1.561) 3.689 6.249 ( 0.231 -1.967 -1.650) 2.577 6.566 ( 2.928 2.256 0.510) 3.732 7.830 ( -7.085 -9.577 -0.965) 11.951 8.723 ( 0.946 -2.532 -0.752) 2.806 9.370 ( -8.295 -13.090 -1.132) 15.538 10.904 ( 2.125 8.406 -0.196) 8.672 13.295 ( 1.750 -0.402 -4.293) 4.654 13.656 ( -4.317 -2.103 4.846) 6.822 ======================= Grid point 471 (100/144) ======================= q-point: ( 0.36 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 1.483 9.644 -1.946) 9.949 3.507 ( -7.239 4.575 -0.970) 8.619 3.773 ( 5.452 8.967 5.596) 11.893 4.386 ( -5.527 18.140 -7.158) 20.269 5.442 ( -3.296 -1.295 -0.379) 3.561 5.698 ( 11.103 -10.232 5.031) 15.915 6.093 ( 0.217 1.956 -1.567) 2.515 6.221 ( -0.510 -2.216 -0.595) 2.351 6.619 ( 0.199 1.987 1.946) 2.788 7.662 ( -2.309 -5.344 -0.528) 5.845 8.757 ( 2.314 0.187 -1.384) 2.703 9.137 ( -2.538 -9.694 -1.798) 10.181 10.995 ( -1.482 7.518 -0.658) 7.691 13.279 ( -4.189 2.374 -1.558) 5.060 13.630 ( 4.705 -4.364 1.996) 6.720 ======================= Grid point 472 (101/144) ======================= q-point: (-0.57 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.259 ( -3.809 3.912 -4.322) 6.964 3.394 ( -8.721 5.463 1.772) 10.442 3.830 ( -5.439 1.854 5.271) 7.797 4.441 ( -8.959 15.863 -8.570) 20.133 5.352 ( -2.807 -3.291 1.864) 4.710 5.727 ( 3.557 -10.542 4.257) 11.913 6.087 ( -2.523 1.032 -1.421) 3.074 6.204 ( 0.754 -0.849 -0.255) 1.163 6.606 ( -3.319 1.037 1.503) 3.788 7.659 ( 5.566 -0.724 -0.547) 5.639 8.737 ( -2.646 -1.835 -1.166) 3.425 9.158 ( 10.937 -2.703 -1.927) 11.429 10.997 ( -5.595 5.056 -0.698) 7.574 13.227 ( -4.480 3.771 -0.102) 5.857 13.699 ( 7.771 -5.440 0.436) 9.496 ======================= Grid point 473 (102/144) ======================= q-point: (-0.50 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.097 ( -11.604 -3.417 -1.023) 12.140 3.324 ( -13.596 11.025 2.651) 17.704 3.669 ( -7.838 -5.267 0.573) 9.461 4.345 ( -13.292 3.282 -12.191) 18.332 5.317 ( -1.885 5.231 4.953) 7.446 5.600 ( -6.699 -8.370 4.677) 11.697 6.036 ( -3.644 0.535 -1.371) 3.930 6.225 ( 1.062 0.808 -0.776) 1.544 6.539 ( -4.627 1.021 -0.372) 4.753 7.827 ( 11.868 1.575 -0.985) 12.012 8.707 ( 1.838 -0.556 -0.431) 1.968 9.385 ( 15.169 -0.724 -1.273) 15.239 10.907 ( -8.317 2.144 -0.254) 8.593 13.210 ( -2.538 5.035 -1.112) 5.747 13.774 ( 7.533 -7.052 1.428) 10.417 ======================= Grid point 484 (103/144) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( 2.453 9.349 -2.042) 9.879 3.525 ( 3.628 -4.062 -2.182) 5.867 3.823 ( 4.554 13.800 9.954) 17.614 4.594 ( 4.022 13.680 -10.241) 17.555 5.404 ( 8.510 -5.951 3.856) 11.077 5.539 ( -8.044 0.083 1.300) 8.149 6.100 ( 1.608 2.537 -1.276) 3.264 6.206 ( -0.323 -2.001 -0.887) 2.212 6.622 ( 2.057 2.703 1.817) 3.852 7.653 ( -3.811 -6.858 -1.085) 7.920 8.727 ( 2.514 2.815 -1.267) 3.981 9.120 ( -7.238 -11.004 -1.048) 13.212 11.050 ( 2.960 5.292 -0.690) 6.103 13.309 ( 4.292 1.878 -1.359) 4.878 13.593 ( -6.085 -3.894 1.942) 7.481 ======================= Grid point 485 (104/144) ======================= q-point: ( 0.36 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.360 ( -1.548 6.309 -2.867) 7.101 3.479 ( -0.728 -3.411 -1.798) 3.924 3.964 ( -2.661 5.715 11.924) 13.487 4.734 ( -5.415 12.315 -9.078) 16.229 5.384 ( -4.618 -2.505 1.287) 5.409 5.494 ( 9.067 -7.953 1.575) 12.163 6.135 ( -1.022 1.893 -1.205) 2.465 6.181 ( 0.548 -1.567 -0.622) 1.773 6.655 ( -0.767 1.118 2.438) 2.790 7.579 ( 1.268 -2.283 -1.205) 2.876 8.798 ( -2.651 3.493 -1.154) 4.535 8.964 ( 4.548 -6.777 -1.311) 8.266 11.106 ( -1.633 2.879 -0.971) 3.449 13.357 ( -4.359 4.931 -0.087) 6.582 13.521 ( 5.049 -5.854 0.835) 7.775 ======================= Grid point 633 (105/144) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 0.000 0.000 17.150) 17.150 1.813 ( -0.000 -0.000 17.150) 17.150 2.612 ( -0.000 0.000 -11.723) 11.723 2.612 ( 0.000 -0.000 -11.723) 11.723 2.946 ( 0.000 -0.000 27.245) 27.245 4.670 ( -0.000 0.000 -21.206) 21.206 5.728 ( 0.000 0.000 -0.494) 0.494 5.728 ( 0.000 -0.000 -0.494) 0.494 8.986 ( -0.000 0.000 0.727) 0.727 8.986 ( 0.000 -0.000 0.727) 0.727 9.130 ( 0.000 -0.000 1.997) 1.997 10.423 ( 0.000 0.000 -0.567) 0.567 10.423 ( -0.000 -0.000 -0.567) 0.567 11.422 ( 0.000 0.000 -0.688) 0.688 15.450 ( 0.000 -0.000 0.380) 0.380 ======================= Grid point 634 (106/144) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 2.575 1.487 19.020) 19.251 1.940 ( 8.108 4.681 18.400) 20.645 2.515 ( -3.150 -1.819 -9.151) 9.847 2.686 ( 4.867 2.810 -12.475) 13.682 3.235 ( 20.149 11.633 18.414) 29.671 4.724 ( 4.747 2.740 -19.102) 19.873 5.733 ( 0.432 0.250 -0.586) 0.769 5.793 ( 5.286 3.052 -1.147) 6.210 7.865 ( -45.360 -26.189 2.840) 52.454 8.959 ( -2.877 -1.661 -0.287) 3.335 9.966 ( 19.195 11.082 3.639) 22.461 10.403 ( -0.146 -0.084 -5.755) 5.757 10.410 ( -0.607 -0.351 0.342) 0.780 11.700 ( 23.529 13.585 -1.141) 27.193 15.214 ( -18.295 -10.562 2.399) 21.261 ======================= Grid point 635 (107/144) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 6.419 3.706 17.752) 19.237 2.163 ( 9.644 5.568 26.556) 28.796 2.535 ( 5.737 3.312 -19.817) 20.895 2.842 ( 8.221 4.747 -11.696) 15.063 3.798 ( 26.093 15.065 12.789) 32.731 4.897 ( 9.618 5.553 -14.995) 18.660 5.750 ( 1.011 0.584 -0.703) 1.363 5.953 ( 7.602 4.389 -3.099) 9.309 6.995 ( -27.655 -15.967 -0.487) 31.937 8.844 ( -6.931 -4.002 -0.973) 8.062 9.993 ( -9.860 -5.693 10.068) 15.199 10.403 ( 0.167 0.097 1.087) 1.105 10.425 ( -1.215 -0.702 -12.551) 12.630 12.370 ( 27.768 16.032 -2.767) 32.183 14.703 ( -22.121 -12.771 6.806) 26.434 ======================= Grid point 636 (108/144) ======================= q-point: ( 0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 8.284 4.783 14.022) 16.974 2.361 ( 7.414 4.281 19.111) 20.941 2.805 ( 16.037 9.259 -15.680) 24.265 3.069 ( 10.682 6.167 -9.643) 15.656 4.416 ( 24.842 14.343 9.566) 30.239 5.166 ( 12.843 7.415 -12.189) 19.196 5.782 ( 1.724 0.995 -0.836) 2.159 6.125 ( 6.267 3.618 -5.081) 8.842 6.538 ( -11.354 -6.555 -4.153) 13.752 8.630 ( -10.943 -6.318 -0.893) 12.668 9.665 ( -16.500 -9.526 7.357) 20.424 10.313 ( -7.696 -4.443 -9.708) 13.161 10.424 ( 1.715 0.990 1.236) 2.334 12.886 ( 15.188 8.769 -4.523) 18.111 14.255 ( -14.647 -8.456 10.945) 20.145 ======================= Grid point 637 (109/144) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 8.151 4.706 9.318) 13.244 2.544 ( 8.207 4.738 8.997) 13.067 3.219 ( 17.347 10.015 -6.861) 21.173 3.332 ( 11.114 6.417 -6.845) 14.545 4.920 ( 16.781 9.688 5.755) 20.213 5.507 ( 16.093 9.291 -9.894) 21.052 5.830 ( 2.256 1.302 -0.958) 2.776 6.219 ( 1.656 0.956 -3.582) 4.061 6.439 ( 1.946 1.124 -6.775) 7.138 8.339 ( -13.160 -7.598 -0.248) 15.197 9.265 ( -16.072 -9.279 3.596) 18.903 10.079 ( -11.786 -6.805 -5.676) 14.746 10.481 ( 2.973 1.717 0.857) 3.539 13.108 ( 4.472 2.582 -5.757) 7.734 14.013 ( -6.393 -3.691 12.632) 14.631 ======================= Grid point 638 (110/144) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 6.598 3.809 4.833) 9.022 2.744 ( 8.367 4.831 4.103) 10.496 3.572 ( 11.650 6.726 -2.901) 13.762 3.576 ( 9.022 5.209 -3.873) 11.115 5.220 ( 9.373 5.412 0.989) 10.868 5.884 ( 2.186 1.262 -1.013) 2.719 5.904 ( 16.118 9.306 -6.119) 19.591 6.249 ( 1.318 0.761 -0.325) 1.556 6.532 ( 4.408 2.545 -6.219) 8.036 8.032 ( -12.119 -6.997 0.393) 13.999 8.954 ( -9.306 -5.373 0.552) 10.760 9.767 ( -14.195 -8.196 -2.654) 16.605 10.556 ( 3.129 1.806 0.330) 3.628 13.152 ( 0.231 0.133 -4.817) 4.824 13.914 ( -2.588 -1.494 10.201) 10.629 ======================= Grid point 639 (111/144) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.611 ( 4.117 2.377 1.096) 4.879 2.923 ( 6.332 3.656 -0.126) 7.312 3.743 ( 4.746 2.740 -1.154) 5.600 3.760 ( 4.432 2.559 -1.136) 5.242 5.391 ( 5.072 2.928 -0.188) 5.860 5.927 ( 1.293 0.746 -0.910) 1.748 6.202 ( 6.506 3.756 -5.361) 9.229 6.292 ( 3.697 2.135 4.054) 5.888 6.609 ( 1.650 0.953 -2.364) 3.036 7.794 ( -7.339 -4.237 0.675) 8.501 8.842 ( -0.398 -0.230 -1.387) 1.461 9.435 ( -12.692 -7.328 -1.419) 14.724 10.620 ( 2.010 1.161 -0.084) 2.323 13.146 ( -0.564 -0.326 -2.431) 2.517 13.877 ( -0.491 -0.284 5.188) 5.219 ======================= Grid point 640 (112/144) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 1.104 0.638 -1.758) 2.172 3.026 ( 1.884 1.088 -4.768) 5.240 3.789 ( -0.943 -0.544 1.117) 1.560 3.805 ( -0.036 -0.021 -0.123) 0.130 5.451 ( -0.222 -0.128 0.131) 0.288 5.941 ( -0.137 -0.079 -0.645) 0.665 6.217 ( -2.641 -1.525 1.434) 3.370 6.382 ( 0.891 0.515 1.928) 2.185 6.603 ( -2.056 -1.187 1.724) 2.933 7.706 ( 0.131 0.076 0.556) 0.577 8.860 ( -0.693 -0.400 -0.900) 1.204 9.260 ( 0.691 0.399 -2.356) 2.488 10.645 ( 0.040 0.023 -0.286) 0.289 13.127 ( -1.023 -0.591 0.225) 1.202 13.898 ( 2.383 1.376 -0.413) 2.783 ======================= Grid point 642 (113/144) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( -1.919 -1.108 -3.673) 4.290 2.998 ( -4.299 -2.482 -6.501) 8.180 3.697 ( -6.677 -3.855 2.977) 8.265 3.772 ( -2.903 -1.676 -2.816) 4.378 5.380 ( -5.462 -3.154 0.854) 6.365 5.921 ( -1.458 -0.842 -0.402) 1.731 6.069 ( -10.714 -6.186 7.736) 14.592 6.345 ( -2.656 -1.533 -1.173) 3.283 6.515 ( -5.284 -3.051 5.405) 8.151 7.799 ( 7.483 4.320 0.198) 8.642 8.828 ( 0.542 0.313 0.097) 0.633 9.448 ( 12.241 7.068 -2.549) 14.363 10.622 ( -1.906 -1.101 -0.270) 2.218 13.101 ( -1.083 -0.625 2.039) 2.392 13.984 ( 4.559 2.632 -4.814) 7.133 ======================= Grid point 643 (114/144) ======================= q-point: (-0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( -4.502 -2.599 -4.439) 6.836 2.835 ( -8.949 -5.167 -3.239) 10.829 3.486 ( -10.810 -6.241 4.182) 13.164 3.638 ( -9.164 -5.291 -10.162) 14.671 5.219 ( -7.522 -4.343 1.191) 8.767 5.711 ( -18.762 -10.832 11.377) 24.470 5.877 ( -2.182 -1.260 -0.340) 2.543 6.282 ( -2.806 -1.620 -1.957) 3.786 6.376 ( -5.529 -3.192 6.571) 9.161 8.037 ( 11.922 6.883 -0.059) 13.766 8.946 ( 9.592 5.538 1.497) 11.177 9.756 ( 12.892 7.443 -1.762) 14.990 10.562 ( -2.922 -1.687 -0.170) 3.378 13.076 ( -1.173 -0.677 2.944) 3.240 14.100 ( 5.034 2.906 -7.408) 9.416 ======================= Grid point 644 (115/144) ======================= q-point: (-0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( -6.531 -3.771 -3.397) 8.271 2.595 ( -11.010 -6.357 4.209) 13.392 3.206 ( -12.204 -7.046 3.741) 14.580 3.332 ( -15.826 -9.137 -17.350) 25.199 4.989 ( -15.472 -8.933 0.696) 17.879 5.259 ( -15.400 -8.891 11.726) 21.300 5.824 ( -2.189 -1.264 -0.381) 2.556 6.204 ( -3.978 -2.297 -1.847) 4.950 6.302 ( 0.458 0.264 5.145) 5.173 8.335 ( 12.591 7.269 0.145) 14.539 9.266 ( 16.719 9.653 3.841) 19.684 10.034 ( 10.210 5.895 -1.718) 11.914 10.494 ( -2.615 -1.510 -0.253) 3.030 13.023 ( -4.117 -2.377 3.045) 5.645 14.226 ( 6.006 3.468 -7.793) 10.432 ======================= Grid point 645 (116/144) ======================= q-point: (-0.21 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( -7.958 -4.594 0.468) 9.201 2.316 ( -12.426 -7.174 16.019) 21.506 2.932 ( -10.462 -6.040 0.497) 12.091 2.957 ( -14.346 -8.283 -22.302) 27.781 4.445 ( -26.906 -15.534 8.964) 32.336 5.022 ( -7.771 -4.487 -1.076) 9.038 5.777 ( -1.661 -0.959 -0.403) 1.960 6.089 ( -5.724 -3.305 -1.831) 6.858 6.452 ( 13.093 7.559 3.580) 15.536 8.611 ( 10.373 5.989 0.813) 12.006 9.695 ( 18.331 10.584 5.928) 21.981 10.231 ( 6.166 3.560 -3.241) 7.823 10.445 ( -1.393 -0.804 -0.661) 1.739 12.830 ( -13.376 -7.723 1.490) 15.517 14.419 ( 11.110 6.414 -4.862) 13.719 ======================= Grid point 646 (117/144) ======================= q-point: (-0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( -10.636 -6.141 24.368) 27.288 2.087 ( -8.100 -4.676 6.683) 11.495 2.690 ( -7.957 -4.594 -19.421) 21.485 2.728 ( -6.570 -3.793 -4.774) 8.964 3.801 ( -26.410 -15.248 12.885) 33.106 4.846 ( -6.793 -3.922 -11.122) 13.610 5.746 ( -0.948 -0.547 -0.405) 1.167 5.938 ( -6.714 -3.876 -1.615) 7.919 6.953 ( 29.565 17.069 3.307) 34.299 8.817 ( 6.902 3.985 1.438) 8.098 10.083 ( 13.246 7.647 7.895) 17.212 10.302 ( -1.049 -0.606 -7.142) 7.244 10.427 ( -0.247 -0.143 -1.114) 1.150 12.354 ( -26.375 -15.227 -0.987) 30.471 14.775 ( 18.494 10.677 -0.234) 21.356 ======================= Grid point 647 (118/144) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( -4.745 -2.740 22.636) 23.290 1.914 ( -6.096 -3.519 12.747) 14.561 2.587 ( -0.534 -0.308 -10.765) 10.782 2.622 ( -2.361 -1.363 -9.239) 9.633 3.236 ( -20.124 -11.619 17.905) 29.336 4.717 ( -3.856 -2.226 -18.567) 19.094 5.731 ( -0.362 -0.209 -0.431) 0.601 5.792 ( -4.997 -2.885 -1.008) 5.858 7.860 ( 46.332 26.750 3.341) 53.604 8.939 ( 3.513 2.028 1.439) 4.304 10.013 ( -24.430 -14.104 0.016) 28.209 10.347 ( 6.145 3.548 -1.222) 7.200 10.427 ( 0.038 0.022 -1.135) 1.136 11.701 ( -23.483 -13.558 -1.237) 27.144 15.225 ( 16.949 9.785 1.280) 19.613 ======================= Grid point 649 (119/144) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 1.552 8.624 19.488) 21.367 2.080 ( 7.855 8.675 18.278) 21.704 2.553 ( -2.196 5.715 -14.598) 15.829 2.764 ( 7.026 5.661 -11.155) 14.347 3.634 ( 14.467 25.152 13.991) 32.213 4.821 ( 5.392 6.450 -14.801) 17.022 5.744 ( 0.644 0.879 -0.543) 1.217 5.899 ( 4.341 6.635 -1.999) 8.177 7.169 ( -18.269 -34.168 2.020) 38.798 8.875 ( -2.219 -6.091 0.344) 6.492 10.104 ( -7.881 -3.227 10.189) 13.279 10.306 ( 2.530 -4.730 -7.315) 9.071 10.459 ( 1.897 1.780 -4.227) 4.963 12.185 ( 17.139 29.040 -1.819) 33.770 14.870 ( -14.050 -20.102 3.072) 24.717 ======================= Grid point 650 (120/144) ======================= q-point: ( 0.14 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 4.524 10.867 14.582) 18.741 2.318 ( 6.794 9.624 22.529) 25.423 2.677 ( 8.000 10.005 -19.717) 23.514 2.978 ( 8.638 8.711 -10.392) 16.078 4.201 ( 19.849 22.960 10.647) 32.163 5.031 ( 9.977 7.063 -11.258) 16.618 5.772 ( 1.119 1.680 -0.705) 2.138 6.058 ( 5.871 5.284 -3.964) 8.838 6.635 ( -11.758 -16.626 -1.601) 20.427 8.723 ( -6.953 -7.579 -0.643) 10.305 9.819 ( -13.310 -12.359 8.625) 20.106 10.270 ( 0.259 -8.178 -5.849) 10.058 10.478 ( -1.272 2.288 -3.175) 4.115 12.738 ( 15.484 17.298 -2.784) 23.382 14.417 ( -15.248 -13.549 6.564) 21.428 ======================= Grid point 651 (121/144) ======================= q-point: ( 0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( 5.323 13.302 9.412) 17.142 2.508 ( 3.994 10.000 13.063) 16.930 3.017 ( 16.133 10.672 -10.593) 22.054 3.243 ( 9.494 10.994 -8.167) 16.665 4.753 ( 17.083 17.668 8.011) 25.849 5.310 ( 13.966 6.061 -9.695) 18.050 5.818 ( 1.559 2.551 -0.920) 3.128 6.188 ( 3.494 2.174 -4.536) 6.124 6.413 ( -0.971 -4.575 -4.552) 6.526 8.477 ( -11.034 -8.483 -0.701) 13.935 9.421 ( -14.808 -14.080 5.182) 21.080 10.128 ( -5.022 -11.067 -5.285) 13.253 10.501 ( -0.010 4.922 -0.246) 4.928 13.058 ( 6.735 7.187 -4.460) 10.813 14.092 ( -9.018 -7.150 9.922) 15.195 ======================= Grid point 652 (122/144) ======================= q-point: ( 0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 2.688 16.445 5.113) 17.430 2.682 ( 5.103 8.488 6.673) 11.941 3.397 ( 14.723 7.111 -4.248) 16.894 3.524 ( 8.122 11.987 -5.257) 15.404 5.128 ( 9.311 10.094 2.986) 14.054 5.659 ( 17.941 4.989 -6.163) 19.615 5.879 ( 1.999 3.479 -1.410) 4.253 6.233 ( 1.349 0.576 -1.496) 2.096 6.458 ( 5.478 0.837 -6.555) 8.584 8.177 ( -12.387 -8.095 -0.225) 14.799 9.052 ( -10.970 -10.943 1.926) 15.614 9.876 ( -9.699 -11.899 -3.014) 15.644 10.570 ( 0.850 6.392 0.275) 6.455 13.160 ( 0.503 2.280 -5.179) 5.681 13.933 ( -3.234 -4.210 10.479) 11.748 ======================= Grid point 653 (123/144) ======================= q-point: ( 0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( -2.293 17.304 2.463) 17.628 2.864 ( 6.170 6.657 1.884) 9.270 3.661 ( 8.801 3.647 -1.662) 9.670 3.749 ( 3.766 9.851 -2.327) 10.800 5.331 ( 5.605 5.040 -0.153) 7.539 5.906 ( 3.588 1.195 -0.820) 3.870 6.045 ( 13.369 3.758 -3.867) 14.415 6.260 ( 1.116 -0.057 0.910) 1.441 6.564 ( 4.446 0.942 -4.174) 6.171 7.899 ( -9.940 -5.991 0.266) 11.609 8.842 ( -2.876 -5.180 -0.579) 5.953 9.559 ( -11.642 -11.309 -1.362) 16.287 10.648 ( -0.025 6.804 0.060) 6.805 13.164 ( -1.150 0.948 -3.719) 4.006 13.865 ( -0.403 -3.298 7.325) 8.043 ======================= Grid point 654 (124/144) ======================= q-point: ( 0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( -5.526 14.807 0.660) 15.818 3.012 ( 2.942 5.157 -3.152) 6.721 3.788 ( 2.836 1.000 -0.205) 3.014 3.851 ( -1.847 7.181 -0.244) 7.419 5.435 ( 2.236 1.099 -0.152) 2.496 5.947 ( 0.341 1.199 -0.707) 1.433 6.231 ( 1.220 0.112 -2.440) 2.730 6.284 ( 6.497 -4.197 3.485) 8.484 6.615 ( 0.363 0.069 -0.233) 0.437 7.729 ( -3.774 -2.331 0.498) 4.464 8.824 ( 2.791 -1.669 -1.448) 3.560 9.282 ( -6.352 -6.878 -1.371) 9.462 10.699 ( -2.020 6.192 -0.200) 6.516 13.149 ( -1.467 0.608 -1.111) 1.939 13.852 ( 2.273 -2.189 2.255) 3.879 ======================= Grid point 655 (125/144) ======================= q-point: (-0.50 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( -8.198 11.878 -1.068) 14.472 3.052 ( -2.669 1.516 -6.265) 6.976 3.783 ( -3.584 -1.244 0.650) 3.849 3.845 ( -5.280 5.096 -0.318) 7.346 5.426 ( -2.600 -2.130 0.681) 3.430 5.945 ( -1.460 0.324 -0.491) 1.574 6.155 ( -5.795 -5.355 4.981) 9.331 6.323 ( 2.250 -4.706 -0.308) 5.225 6.573 ( -4.051 -1.606 3.099) 5.347 7.730 ( 4.094 2.031 0.370) 4.585 8.811 ( -0.549 -3.632 -0.200) 3.679 9.295 ( 9.685 2.459 -2.562) 10.316 10.700 ( -4.276 4.889 -0.285) 6.501 13.125 ( -1.718 0.474 1.218) 2.159 13.903 ( 5.206 -0.997 -2.560) 5.886 ======================= Grid point 656 (126/144) ======================= q-point: (-0.43 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -10.501 8.689 -2.504) 13.858 2.950 ( -8.127 -2.010 -4.744) 9.623 3.634 ( -10.121 -3.220 2.369) 10.882 3.765 ( -8.434 1.365 -6.213) 10.564 5.313 ( -6.545 -2.777 1.657) 7.300 5.867 ( -9.390 -8.696 5.628) 13.981 5.941 ( -6.960 -1.869 2.594) 7.659 6.295 ( -0.658 -2.818 -0.957) 3.048 6.451 ( -6.402 -2.871 4.766) 8.482 7.902 ( 10.311 5.375 -0.024) 11.628 8.830 ( 6.280 0.067 0.678) 6.317 9.566 ( 14.634 4.209 -1.998) 15.358 10.651 ( -5.769 3.412 -0.183) 6.705 13.103 ( -1.541 0.953 2.451) 3.048 14.003 ( 6.684 -0.942 -5.671) 8.816 ======================= Grid point 657 (127/144) ======================= q-point: (-0.36 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( -11.902 4.176 -3.249) 13.025 2.747 ( -11.267 -2.513 1.117) 11.598 3.376 ( -13.406 -5.393 2.024) 14.592 3.544 ( -15.255 -3.325 -12.493) 19.996 5.158 ( -9.345 -1.049 0.467) 9.415 5.466 ( -18.574 -11.991 11.353) 24.852 5.869 ( -3.400 0.228 -0.356) 3.426 6.243 ( -2.483 -1.937 -0.879) 3.270 6.325 ( -3.950 -1.529 3.874) 5.740 8.178 ( 12.985 6.431 -0.233) 14.492 9.047 ( 15.273 4.193 2.541) 16.041 9.858 ( 13.641 2.577 -1.501) 13.963 10.575 ( -5.716 2.293 -0.159) 6.161 13.081 ( -2.758 1.302 2.849) 4.174 14.114 ( 7.332 -1.614 -6.764) 10.105 ======================= Grid point 658 (128/144) ======================= q-point: (-0.29 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( -12.033 -2.477 0.583) 12.299 2.516 ( -13.224 0.209 8.978) 15.985 3.059 ( -14.028 -8.102 -4.996) 16.952 3.205 ( -17.290 -2.367 -12.989) 21.754 4.805 ( -26.114 -8.051 5.934) 27.964 5.140 ( -8.872 -2.302 3.258) 9.728 5.814 ( -2.899 0.102 -0.486) 2.941 6.162 ( -4.856 -1.435 -2.266) 5.548 6.329 ( 5.492 2.081 3.019) 6.604 8.469 ( 12.316 5.391 0.064) 13.445 9.428 ( 20.580 5.819 4.973) 21.958 10.090 ( 10.523 0.235 -2.211) 10.756 10.507 ( -4.074 1.926 -0.632) 4.551 12.995 ( -8.926 -0.113 2.028) 9.154 14.248 ( 10.365 -1.322 -5.001) 11.584 ======================= Grid point 659 (129/144) ======================= q-point: (-0.21 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( -11.790 -5.545 12.820) 18.279 2.285 ( -13.493 1.509 13.961) 19.474 2.747 ( -10.555 -7.694 -15.218) 20.055 2.930 ( -12.995 1.375 -10.330) 16.657 4.208 ( -30.512 -6.516 10.632) 32.961 4.975 ( -9.372 0.177 -6.885) 11.631 5.770 ( -2.018 0.069 -0.507) 2.082 6.041 ( -7.197 -0.951 -2.465) 7.667 6.597 ( 20.753 5.313 1.831) 21.500 8.710 ( 9.592 3.251 0.516) 10.141 9.847 ( 19.389 3.499 7.502) 21.082 10.231 ( 5.813 -1.049 -4.445) 7.392 10.476 ( -1.894 2.065 -2.128) 3.518 12.715 ( -21.844 -2.630 -0.323) 22.004 14.488 ( 17.998 -0.077 -0.388) 18.002 ======================= Grid point 664 (130/144) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 4.661 14.229 7.023) 16.538 2.550 ( 7.376 12.532 14.022) 20.201 2.929 ( 6.004 14.234 -13.376) 20.435 3.204 ( 9.201 13.339 -9.148) 18.609 4.701 ( 12.832 24.924 8.613) 29.326 5.165 ( 8.399 5.522 -5.189) 11.312 5.818 ( 1.684 2.676 -0.706) 3.239 6.155 ( 3.219 3.909 -3.691) 6.266 6.376 ( -1.964 -7.798 -0.699) 8.071 8.533 ( -5.986 -10.975 -0.547) 12.513 9.488 ( -11.091 -18.626 5.736) 22.424 10.093 ( -4.076 -9.173 -3.395) 10.597 10.532 ( 1.874 3.375 -1.106) 4.016 13.016 ( 7.396 9.206 -0.942) 11.846 14.184 ( -10.104 -8.802 2.208) 13.581 ======================= Grid point 665 (131/144) ======================= q-point: ( 0.21 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.597 ( 6.443 14.065 3.034) 15.765 2.790 ( 1.869 18.104 9.617) 20.585 3.223 ( 12.228 9.087 -6.875) 16.715 3.517 ( 8.841 15.194 -6.993) 18.919 5.114 ( 7.513 16.811 5.911) 19.339 5.402 ( 14.451 2.877 -4.730) 15.475 5.882 ( 1.887 3.390 -1.006) 4.008 6.215 ( 1.290 0.833 -1.567) 2.194 6.372 ( 4.483 0.472 -4.413) 6.308 8.281 ( -9.368 -10.661 -0.879) 14.219 9.112 ( -10.564 -15.039 3.043) 18.628 9.890 ( -6.571 -12.030 -2.195) 13.882 10.619 ( 1.994 6.586 -0.120) 6.882 13.164 ( 2.643 3.065 -2.811) 4.928 13.965 ( -6.376 -5.350 5.497) 9.975 ======================= Grid point 666 (132/144) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( 5.969 10.210 1.390) 11.908 2.993 ( -3.538 24.280 4.184) 24.891 3.513 ( 12.031 4.181 -1.324) 12.806 3.801 ( 5.171 14.494 -4.442) 16.017 5.318 ( 2.868 8.005 0.359) 8.511 5.712 ( 16.163 0.336 -0.757) 16.184 5.955 ( 2.657 3.464 -1.486) 4.612 6.241 ( 1.016 -0.137 -0.426) 1.110 6.485 ( 5.683 2.224 -4.268) 7.447 8.003 ( -9.764 -8.959 -0.588) 13.265 8.842 ( -5.228 -8.816 0.541) 10.263 9.618 ( -9.212 -12.860 -0.990) 15.851 10.727 ( 0.987 8.487 0.107) 8.544 13.198 ( -0.666 1.558 -3.744) 4.110 13.840 ( -2.169 -4.835 6.468) 8.361 ======================= Grid point 667 (133/144) ======================= q-point: ( 0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.004 ( 2.246 7.728 1.996) 8.292 3.148 ( -6.853 22.779 -1.830) 23.858 3.722 ( 6.951 3.333 1.393) 7.833 3.980 ( -0.623 12.334 -2.347) 12.571 5.412 ( 1.764 2.550 -0.901) 3.229 5.915 ( 6.814 -1.584 0.691) 7.030 6.063 ( 7.803 -1.154 -1.067) 7.960 6.239 ( -0.198 -1.659 -0.207) 1.684 6.592 ( 3.161 2.151 -1.422) 4.079 7.777 ( -6.125 -6.050 -0.110) 8.610 8.756 ( 1.734 -2.885 -1.160) 3.560 9.325 ( -8.555 -11.086 -0.495) 14.012 10.815 ( -1.413 8.798 -0.070) 8.911 13.193 ( -1.802 1.976 -2.407) 3.598 13.781 ( 1.198 -4.829 4.019) 6.396 ======================= Grid point 668 (134/144) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.078 ( -2.886 7.491 1.122) 8.106 3.200 ( -9.333 15.101 -3.792) 18.152 3.816 ( -0.497 2.977 0.816) 3.127 4.036 ( -5.958 10.385 -1.629) 12.083 5.431 ( -0.316 -1.373 0.396) 1.463 5.962 ( 0.835 -1.161 0.055) 1.431 6.128 ( 2.697 -8.844 2.556) 9.593 6.223 ( 1.517 -0.964 -1.107) 2.111 6.622 ( -1.780 0.620 1.211) 2.241 7.687 ( 1.033 -1.922 0.189) 2.190 8.774 ( 0.764 -2.902 -0.630) 3.067 9.173 ( 3.070 -3.671 -1.571) 5.037 10.849 ( -4.383 7.693 -0.264) 8.858 13.175 ( -2.526 2.088 0.071) 3.278 13.788 ( 4.674 -4.003 -0.073) 6.154 ======================= Grid point 670 (135/144) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.045 ( -7.857 3.948 -2.116) 9.044 3.138 ( -12.466 11.659 -0.452) 17.074 3.754 ( -7.339 -1.508 -0.320) 7.499 3.987 ( -10.281 7.810 -4.246) 13.591 5.379 ( -3.317 -1.723 2.222) 4.348 5.905 ( -4.022 -7.964 2.457) 9.254 6.023 ( -4.484 -3.127 1.645) 5.709 6.246 ( 2.206 -2.598 -0.238) 3.417 6.545 ( -6.161 -0.983 2.346) 6.665 7.776 ( 8.382 2.147 0.019) 8.652 8.741 ( 1.711 -2.745 0.246) 3.244 9.341 ( 13.713 1.683 -1.874) 13.942 10.816 ( -6.873 5.637 -0.223) 8.892 13.152 ( -2.299 2.203 1.639) 3.581 13.856 ( 6.932 -3.476 -3.087) 8.346 ======================= Grid point 671 (136/144) ======================= q-point: (-0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( -11.787 -0.646 -2.608) 12.089 3.006 ( -15.476 10.767 2.674) 19.042 3.541 ( -11.533 -6.176 -1.164) 13.134 3.814 ( -15.318 2.530 -8.216) 17.565 5.298 ( -5.608 2.160 2.300) 6.435 5.636 ( -13.370 -11.575 6.325) 18.781 5.942 ( -4.074 0.572 -0.296) 4.124 6.244 ( 0.109 -1.867 0.314) 1.896 6.412 ( -6.817 -0.716 1.164) 6.952 8.002 ( 12.714 3.894 -0.505) 13.306 8.835 ( 10.505 0.421 1.288) 10.592 9.621 ( 14.991 1.396 -1.283) 15.110 10.729 ( -7.819 3.321 -0.060) 8.495 13.142 ( -1.790 2.749 1.915) 3.798 13.949 ( 7.547 -3.979 -3.941) 9.397 ======================= Grid point 672 (137/144) ======================= q-point: (-0.36 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( -14.108 -2.055 0.488) 14.265 2.804 ( -16.402 5.419 6.683) 18.521 3.241 ( -14.047 -6.653 -5.402) 16.455 3.514 ( -18.537 -0.065 -9.243) 20.713 5.174 ( -19.160 0.100 2.731) 19.354 5.275 ( -9.114 -3.137 4.626) 10.692 5.878 ( -3.775 0.450 -0.610) 3.850 6.213 ( -1.879 -0.728 -0.708) 2.136 6.321 ( -2.780 1.181 -0.593) 3.078 8.279 ( 13.795 2.879 -0.723) 14.111 9.111 ( 18.480 1.771 3.247) 18.847 9.882 ( 13.069 0.382 -1.539) 13.165 10.621 ( -6.660 1.420 -0.227) 6.813 13.125 ( -4.058 2.584 1.101) 4.935 14.046 ( 8.575 -4.397 -2.219) 9.889 ======================= Grid point 680 (138/144) ======================= q-point: ( 0.21 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.853 ( 4.993 11.245 0.402) 12.311 3.198 ( 13.162 18.143 7.286) 23.569 3.399 ( 1.680 9.678 -4.952) 11.000 3.839 ( 8.295 15.318 -7.108) 18.814 5.383 ( 2.371 4.944 0.804) 5.542 5.477 ( 8.813 8.801 3.310) 12.887 5.951 ( 2.172 3.312 -0.697) 4.022 6.226 ( 0.181 0.013 -0.240) 0.301 6.424 ( 4.756 4.459 -2.183) 6.875 8.046 ( -6.827 -11.937 -0.927) 13.783 8.842 ( -5.811 -10.446 1.320) 12.026 9.633 ( -7.594 -12.998 -0.844) 15.077 10.765 ( 4.149 7.285 0.051) 8.384 13.196 ( 2.369 0.544 -0.745) 2.542 13.866 ( -6.288 -4.457 1.142) 7.792 ======================= Grid point 681 (139/144) ======================= q-point: ( 0.29 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.036 ( 3.624 9.347 0.477) 10.036 3.469 ( -4.086 11.786 -3.708) 13.014 3.625 ( 12.128 15.282 7.575) 20.929 4.098 ( 3.428 13.957 -5.801) 15.498 5.443 ( -0.924 3.808 -1.416) 4.166 5.672 ( 10.607 -4.243 3.107) 11.839 6.020 ( 1.818 3.026 -0.785) 3.616 6.221 ( 0.167 -1.587 -0.951) 1.858 6.558 ( 4.352 4.583 -1.037) 6.404 7.811 ( -6.443 -9.529 -0.666) 11.522 8.713 ( -0.567 -3.408 -0.343) 3.472 9.354 ( -8.382 -12.729 -0.270) 15.243 10.902 ( 1.915 8.067 -0.021) 8.291 13.233 ( 0.469 2.119 -1.919) 2.897 13.734 ( -2.715 -5.436 2.800) 6.691 ======================= Grid point 682 (140/144) ======================= q-point: ( 0.36 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.165 ( 0.442 7.847 -0.168) 7.861 3.469 ( -4.644 4.638 -2.149) 6.906 3.921 ( 0.016 17.848 7.157) 19.230 4.240 ( -2.856 12.838 -5.764) 14.359 5.432 ( -1.691 -0.567 -0.921) 2.007 5.774 ( 10.107 -11.684 2.195) 15.604 6.067 ( 0.362 1.847 -0.734) 2.020 6.205 ( 0.131 -1.665 -0.725) 1.821 6.648 ( 0.871 2.893 0.512) 3.064 7.652 ( -1.687 -5.891 -0.366) 6.139 8.732 ( 2.478 0.673 -0.932) 2.731 9.113 ( -3.757 -9.467 -0.386) 10.193 10.985 ( -1.639 7.191 -0.251) 7.380 13.253 ( -2.143 4.041 -0.986) 4.679 13.668 ( 2.312 -6.193 1.501) 6.779 ======================= Grid point 683 (141/144) ======================= q-point: (-0.57 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.187 ( -5.351 3.745 -2.352) 6.942 3.428 ( -5.066 5.543 1.709) 7.701 3.950 ( -12.128 8.847 4.857) 15.778 4.256 ( -9.084 10.001 -7.634) 15.518 5.398 ( -0.612 -0.762 2.197) 2.405 5.786 ( 5.267 -13.175 1.133) 14.234 6.065 ( -2.194 0.969 -0.549) 2.460 6.198 ( 0.959 -1.228 -0.102) 1.561 6.638 ( -4.050 0.849 1.293) 4.336 7.650 ( 5.821 -1.504 -0.231) 6.016 8.723 ( -2.348 -1.764 -0.105) 2.939 9.123 ( 10.649 -1.523 -1.239) 10.828 10.986 ( -5.342 5.021 -0.323) 7.338 13.235 ( -3.859 3.595 0.704) 5.321 13.693 ( 6.489 -4.921 -0.868) 8.190 ======================= Grid point 684 (142/144) ======================= q-point: (-0.50 0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.061 ( -9.743 -0.585 -1.792) 9.923 3.391 ( -9.742 10.453 3.526) 14.718 3.705 ( -16.615 -4.129 1.128) 17.158 4.113 ( -14.171 3.114 -8.143) 16.638 5.398 ( -1.891 4.275 2.932) 5.518 5.681 ( -3.638 -10.025 2.237) 10.897 6.017 ( -3.721 0.419 -0.450) 3.772 6.214 ( 1.478 -0.524 -0.236) 1.586 6.538 ( -7.088 0.355 0.508) 7.115 7.809 ( 11.496 0.945 -0.517) 11.547 8.706 ( 3.344 -0.633 0.252) 3.412 9.361 ( 15.060 0.283 -0.870) 15.088 10.903 ( -7.937 2.294 -0.114) 8.263 13.207 ( -2.607 2.687 0.640) 3.798 13.775 ( 7.301 -3.781 -1.102) 8.295 ======================= Grid point 695 (143/144) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 688 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.217 ( 3.420 7.870 -1.002) 8.639 3.491 ( 0.573 -2.563 -0.903) 2.777 4.055 ( 9.107 17.453 11.135) 22.617 4.364 ( 5.299 11.757 -10.981) 16.938 5.455 ( 3.683 -3.131 1.100) 4.958 5.568 ( -6.565 -4.106 1.100) 7.821 6.081 ( 1.507 2.724 -0.494) 3.152 6.187 ( -0.423 -1.500 -0.645) 1.686 6.651 ( 2.614 3.888 0.772) 4.749 7.634 ( -3.916 -6.920 -0.568) 7.971 8.708 ( 2.016 2.828 -0.477) 3.506 9.104 ( -6.929 -11.297 -0.439) 13.261 11.039 ( 2.778 4.875 -0.300) 5.619 13.294 ( 3.173 3.761 -0.281) 4.928 13.618 ( -4.612 -5.742 0.542) 7.385 ======================= Grid point 696 (144/144) ======================= q-point: ( 0.36 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 4.65e-08 4.65e-08 Number of triplets: 686 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.315 ( -2.847 6.150 -1.195) 6.882 3.450 ( 1.157 -3.576 -0.829) 3.849 4.235 ( -4.742 8.202 13.563) 16.544 4.509 ( -5.592 11.140 -12.290) 17.505 5.407 ( -2.104 -0.630 0.727) 2.314 5.517 ( 7.993 -10.527 0.543) 13.229 6.115 ( -1.216 2.278 -0.567) 2.643 6.169 ( 0.809 -1.767 -0.412) 1.987 6.695 ( -0.899 1.399 1.151) 2.023 7.558 ( 1.489 -2.624 -0.600) 3.076 8.781 ( -2.382 3.615 -0.467) 4.355 8.943 ( 4.091 -6.563 -0.541) 7.753 11.090 ( -1.560 2.723 -0.428) 3.167 13.357 ( -3.807 5.699 0.057) 6.854 13.532 ( 4.336 -6.486 0.260) 7.806 =================== 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 5529.919 5529.919 7389.278 0.000 -0.000 -0.000 3/20580 20.0 1618.847 1618.847 1586.039 -0.000 -0.000 -0.000 3/20580 30.0 627.204 627.204 554.109 -0.000 -0.000 -0.000 3/20580 40.0 310.059 310.059 262.202 -0.000 -0.000 -0.000 3/20580 50.0 185.005 185.005 152.018 -0.000 -0.000 -0.000 3/20580 60.0 124.889 124.889 100.722 -0.000 -0.000 -0.000 3/20580 70.0 91.517 91.517 72.953 -0.000 -0.000 -0.000 3/20580 80.0 71.027 71.027 56.219 -0.000 -0.000 -0.000 3/20580 90.0 57.489 57.489 45.310 -0.000 -0.000 -0.000 3/20580 100.0 48.033 48.033 37.760 -0.000 -0.000 -0.000 3/20580 110.0 41.131 41.131 32.286 -0.000 -0.000 -0.000 3/20580 120.0 35.913 35.913 28.165 -0.000 -0.000 -0.000 3/20580 130.0 31.850 31.850 24.966 -0.000 -0.000 -0.000 3/20580 140.0 28.609 28.609 22.419 -0.000 -0.000 -0.000 3/20580 150.0 25.970 25.970 20.348 -0.000 -0.000 -0.000 3/20580 160.0 23.783 23.783 18.633 -0.000 -0.000 -0.000 3/20580 170.0 21.942 21.942 17.190 -0.000 -0.000 -0.000 3/20580 180.0 20.372 20.372 15.961 -0.000 -0.000 -0.000 3/20580 190.0 19.019 19.019 14.900 -0.000 -0.000 -0.000 3/20580 200.0 17.839 17.839 13.977 -0.000 -0.000 -0.000 3/20580 210.0 16.802 16.802 13.165 -0.000 -0.000 -0.000 3/20580 220.0 15.883 15.883 12.445 -0.000 -0.000 -0.000 3/20580 230.0 15.063 15.063 11.803 -0.000 -0.000 -0.000 3/20580 240.0 14.326 14.326 11.227 -0.000 -0.000 -0.000 3/20580 250.0 13.661 13.661 10.706 -0.000 -0.000 -0.000 3/20580 260.0 13.057 13.057 10.233 -0.000 -0.000 -0.000 3/20580 270.0 12.506 12.506 9.801 -0.000 -0.000 -0.000 3/20580 280.0 12.001 12.001 9.406 -0.000 -0.000 -0.000 3/20580 290.0 11.537 11.537 9.043 -0.000 -0.000 -0.000 3/20580 300.0 11.108 11.108 8.707 -0.000 -0.000 -0.000 3/20580 310.0 10.711 10.711 8.397 -0.000 -0.000 -0.000 3/20580 320.0 10.343 10.343 8.108 -0.000 -0.000 -0.000 3/20580 330.0 10.000 10.000 7.839 -0.000 -0.000 -0.000 3/20580 340.0 9.679 9.679 7.588 -0.000 -0.000 -0.000 3/20580 350.0 9.379 9.379 7.353 -0.000 -0.000 -0.000 3/20580 360.0 9.098 9.098 7.133 -0.000 -0.000 -0.000 3/20580 370.0 8.834 8.834 6.926 -0.000 -0.000 -0.000 3/20580 380.0 8.584 8.584 6.731 -0.000 -0.000 -0.000 3/20580 390.0 8.349 8.349 6.547 -0.000 -0.000 -0.000 3/20580 400.0 8.127 8.127 6.372 -0.000 -0.000 -0.000 3/20580 410.0 7.917 7.917 6.208 -0.000 -0.000 -0.000 3/20580 420.0 7.717 7.717 6.051 -0.000 -0.000 -0.000 3/20580 430.0 7.527 7.527 5.903 -0.000 -0.000 -0.000 3/20580 440.0 7.347 7.347 5.762 -0.000 -0.000 -0.000 3/20580 450.0 7.176 7.176 5.627 -0.000 -0.000 -0.000 3/20580 460.0 7.012 7.012 5.499 -0.000 -0.000 -0.000 3/20580 470.0 6.856 6.856 5.377 -0.000 -0.000 -0.000 3/20580 480.0 6.707 6.707 5.260 -0.000 -0.000 -0.000 3/20580 490.0 6.564 6.564 5.148 -0.000 -0.000 -0.000 3/20580 500.0 6.427 6.427 5.041 -0.000 -0.000 -0.000 3/20580 510.0 6.296 6.296 4.938 -0.000 -0.000 -0.000 3/20580 520.0 6.170 6.170 4.839 -0.000 -0.000 -0.000 3/20580 530.0 6.050 6.050 4.745 -0.000 -0.000 -0.000 3/20580 540.0 5.934 5.934 4.654 -0.000 -0.000 -0.000 3/20580 550.0 5.822 5.822 4.567 -0.000 -0.000 -0.000 3/20580 560.0 5.715 5.715 4.482 -0.000 -0.000 -0.000 3/20580 570.0 5.611 5.611 4.401 -0.000 -0.000 -0.000 3/20580 580.0 5.512 5.512 4.323 -0.000 -0.000 -0.000 3/20580 590.0 5.415 5.415 4.248 -0.000 -0.000 -0.000 3/20580 600.0 5.323 5.323 4.175 -0.000 -0.000 -0.000 3/20580 610.0 5.233 5.233 4.105 -0.000 -0.000 -0.000 3/20580 620.0 5.146 5.146 4.037 -0.000 -0.000 -0.000 3/20580 630.0 5.063 5.063 3.971 -0.000 -0.000 -0.000 3/20580 640.0 4.981 4.981 3.908 -0.000 -0.000 -0.000 3/20580 650.0 4.903 4.903 3.846 -0.000 -0.000 -0.000 3/20580 660.0 4.827 4.827 3.787 -0.000 -0.000 -0.000 3/20580 670.0 4.753 4.753 3.729 -0.000 -0.000 -0.000 3/20580 680.0 4.682 4.682 3.673 -0.000 -0.000 -0.000 3/20580 690.0 4.613 4.613 3.619 -0.000 -0.000 -0.000 3/20580 700.0 4.545 4.545 3.566 -0.000 -0.000 -0.000 3/20580 710.0 4.480 4.480 3.515 -0.000 -0.000 -0.000 3/20580 720.0 4.417 4.417 3.465 -0.000 -0.000 -0.000 3/20580 730.0 4.355 4.355 3.417 -0.000 -0.000 -0.000 3/20580 740.0 4.295 4.295 3.370 -0.000 -0.000 -0.000 3/20580 750.0 4.237 4.237 3.324 -0.000 -0.000 -0.000 3/20580 760.0 4.180 4.180 3.279 -0.000 -0.000 -0.000 3/20580 770.0 4.125 4.125 3.236 -0.000 -0.000 -0.000 3/20580 780.0 4.071 4.071 3.194 -0.000 -0.000 -0.000 3/20580 790.0 4.019 4.019 3.153 -0.000 -0.000 -0.000 3/20580 800.0 3.968 3.968 3.113 -0.000 -0.000 -0.000 3/20580 810.0 3.918 3.918 3.074 -0.000 -0.000 -0.000 3/20580 820.0 3.869 3.869 3.036 -0.000 -0.000 -0.000 3/20580 830.0 3.822 3.822 2.999 -0.000 -0.000 -0.000 3/20580 840.0 3.776 3.776 2.963 -0.000 -0.000 -0.000 3/20580 850.0 3.731 3.731 2.927 -0.000 -0.000 -0.000 3/20580 860.0 3.687 3.687 2.893 -0.000 -0.000 -0.000 3/20580 870.0 3.644 3.644 2.859 -0.000 -0.000 -0.000 3/20580 880.0 3.602 3.602 2.826 -0.000 -0.000 -0.000 3/20580 890.0 3.561 3.561 2.794 -0.000 -0.000 -0.000 3/20580 900.0 3.521 3.521 2.763 -0.000 -0.000 -0.000 3/20580 910.0 3.482 3.482 2.732 -0.000 -0.000 -0.000 3/20580 920.0 3.444 3.444 2.702 -0.000 -0.000 -0.000 3/20580 930.0 3.406 3.406 2.673 -0.000 -0.000 -0.000 3/20580 940.0 3.370 3.370 2.644 -0.000 -0.000 -0.000 3/20580 950.0 3.334 3.334 2.616 -0.000 -0.000 -0.000 3/20580 960.0 3.299 3.299 2.588 -0.000 -0.000 -0.000 3/20580 970.0 3.264 3.264 2.561 -0.000 -0.000 -0.000 3/20580 980.0 3.231 3.231 2.535 -0.000 -0.000 -0.000 3/20580 990.0 3.198 3.198 2.509 -0.000 -0.000 -0.000 3/20580 1000.0 3.165 3.165 2.484 -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 20:15:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|