----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:03:04]------------------------- 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 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.727516692735024 0.000000000000000 0.000000000000000 b -1.863758346367512 3.228124148939084 0.000000000000000 c 0.000000000000000 0.000000000000000 13.125057180000001 Atomic positions (fractional): *1 Ho 0.33333333333333 0.66666666666667 0.89210719269839 164.930 2 Ho 0.33333333333333 0.66666666666667 0.60789280730161 164.930 3 Ho 0.66666666666667 0.33333333333333 0.39210719269839 164.930 4 Ho 0.66666666666667 0.33333333333333 0.10789280730161 164.930 *5 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 6 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 *7 O 0.33333333333333 0.66666666666667 0.06474566090362 15.999 8 O 0.33333333333333 0.66666666666667 0.43525433909638 15.999 9 O 0.66666666666667 0.33333333333333 0.93525433909638 15.999 10 O 0.66666666666667 0.33333333333333 0.56474566090362 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.727516692735024 0.000000000000000 0.000000000000000 b -1.863758346367512 3.228124148939084 0.000000000000000 c 0.000000000000000 0.000000000000000 13.125057180000001 Atomic positions (fractional): *1 Ho 0.33333333333333 0.66666666666667 0.89210719269839 164.930 > 1 2 Ho 0.33333333333333 0.66666666666667 0.60789280730161 164.930 > 2 3 Ho 0.66666666666667 0.33333333333333 0.39210719269839 164.930 > 3 4 Ho 0.66666666666667 0.33333333333333 0.10789280730161 164.930 > 4 *5 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 5 6 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 6 *7 O 0.33333333333333 0.66666666666667 0.06474566090362 15.999 > 7 8 O 0.33333333333333 0.66666666666667 0.43525433909638 15.999 > 8 9 O 0.66666666666667 0.33333333333333 0.93525433909638 15.999 > 9 10 O 0.66666666666667 0.33333333333333 0.56474566090362 15.999 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.182550078205072 0.000000000000000 0.000000000000000 b -5.591275039102536 9.684372446817251 0.000000000000000 c 0.000000000000000 0.000000000000000 13.125057180000001 Atomic positions (fractional): *1 Ho 0.11111111111111 0.22222222222222 0.89210719269839 164.930 > 1 2 Ho 0.44444444444444 0.22222222222222 0.89210719269839 164.930 > 1 3 Ho 0.77777777777778 0.22222222222222 0.89210719269839 164.930 > 1 4 Ho 0.11111111111111 0.55555555555556 0.89210719269839 164.930 > 1 5 Ho 0.44444444444444 0.55555555555556 0.89210719269839 164.930 > 1 6 Ho 0.77777777777778 0.55555555555556 0.89210719269839 164.930 > 1 7 Ho 0.11111111111111 0.88888888888889 0.89210719269839 164.930 > 1 8 Ho 0.44444444444444 0.88888888888889 0.89210719269839 164.930 > 1 9 Ho 0.77777777777778 0.88888888888889 0.89210719269839 164.930 > 1 10 Ho 0.11111111111111 0.22222222222222 0.60789280730161 164.930 > 2 11 Ho 0.44444444444444 0.22222222222222 0.60789280730161 164.930 > 2 12 Ho 0.77777777777778 0.22222222222222 0.60789280730161 164.930 > 2 13 Ho 0.11111111111111 0.55555555555556 0.60789280730161 164.930 > 2 14 Ho 0.44444444444444 0.55555555555556 0.60789280730161 164.930 > 2 15 Ho 0.77777777777778 0.55555555555556 0.60789280730161 164.930 > 2 16 Ho 0.11111111111111 0.88888888888889 0.60789280730161 164.930 > 2 17 Ho 0.44444444444444 0.88888888888889 0.60789280730161 164.930 > 2 18 Ho 0.77777777777778 0.88888888888889 0.60789280730161 164.930 > 2 19 Ho 0.22222222222222 0.11111111111111 0.39210719269839 164.930 > 3 20 Ho 0.55555555555556 0.11111111111111 0.39210719269839 164.930 > 3 21 Ho 0.88888888888889 0.11111111111111 0.39210719269839 164.930 > 3 22 Ho 0.22222222222222 0.44444444444444 0.39210719269839 164.930 > 3 23 Ho 0.55555555555556 0.44444444444444 0.39210719269839 164.930 > 3 24 Ho 0.88888888888889 0.44444444444444 0.39210719269839 164.930 > 3 25 Ho 0.22222222222222 0.77777777777778 0.39210719269839 164.930 > 3 26 Ho 0.55555555555556 0.77777777777778 0.39210719269839 164.930 > 3 27 Ho 0.88888888888889 0.77777777777778 0.39210719269839 164.930 > 3 28 Ho 0.22222222222222 0.11111111111111 0.10789280730161 164.930 > 4 29 Ho 0.55555555555556 0.11111111111111 0.10789280730161 164.930 > 4 30 Ho 0.88888888888889 0.11111111111111 0.10789280730161 164.930 > 4 31 Ho 0.22222222222222 0.44444444444444 0.10789280730161 164.930 > 4 32 Ho 0.55555555555556 0.44444444444444 0.10789280730161 164.930 > 4 33 Ho 0.88888888888889 0.44444444444444 0.10789280730161 164.930 > 4 34 Ho 0.22222222222222 0.77777777777778 0.10789280730161 164.930 > 4 35 Ho 0.55555555555556 0.77777777777778 0.10789280730161 164.930 > 4 36 Ho 0.88888888888889 0.77777777777778 0.10789280730161 164.930 > 4 *37 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 5 38 S 0.33333333333333 0.00000000000000 0.25000000000000 32.065 > 5 39 S 0.66666666666667 0.00000000000000 0.25000000000000 32.065 > 5 40 S 0.00000000000000 0.33333333333333 0.25000000000000 32.065 > 5 41 S 0.33333333333333 0.33333333333333 0.25000000000000 32.065 > 5 42 S 0.66666666666667 0.33333333333333 0.25000000000000 32.065 > 5 43 S 0.00000000000000 0.66666666666667 0.25000000000000 32.065 > 5 44 S 0.33333333333333 0.66666666666667 0.25000000000000 32.065 > 5 45 S 0.66666666666667 0.66666666666667 0.25000000000000 32.065 > 5 46 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 6 47 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 6 48 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 6 49 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 6 50 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 6 51 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 6 52 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 6 53 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 6 54 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 6 *55 O 0.11111111111111 0.22222222222222 0.06474566090362 15.999 > 7 56 O 0.44444444444444 0.22222222222222 0.06474566090362 15.999 > 7 57 O 0.77777777777778 0.22222222222222 0.06474566090362 15.999 > 7 58 O 0.11111111111111 0.55555555555556 0.06474566090362 15.999 > 7 59 O 0.44444444444444 0.55555555555556 0.06474566090362 15.999 > 7 60 O 0.77777777777778 0.55555555555556 0.06474566090362 15.999 > 7 61 O 0.11111111111111 0.88888888888889 0.06474566090362 15.999 > 7 62 O 0.44444444444444 0.88888888888889 0.06474566090362 15.999 > 7 63 O 0.77777777777778 0.88888888888889 0.06474566090362 15.999 > 7 64 O 0.11111111111111 0.22222222222222 0.43525433909638 15.999 > 8 65 O 0.44444444444444 0.22222222222222 0.43525433909638 15.999 > 8 66 O 0.77777777777778 0.22222222222222 0.43525433909638 15.999 > 8 67 O 0.11111111111111 0.55555555555556 0.43525433909638 15.999 > 8 68 O 0.44444444444444 0.55555555555556 0.43525433909638 15.999 > 8 69 O 0.77777777777778 0.55555555555556 0.43525433909638 15.999 > 8 70 O 0.11111111111111 0.88888888888889 0.43525433909638 15.999 > 8 71 O 0.44444444444444 0.88888888888889 0.43525433909638 15.999 > 8 72 O 0.77777777777778 0.88888888888889 0.43525433909638 15.999 > 8 73 O 0.22222222222222 0.11111111111111 0.93525433909638 15.999 > 9 74 O 0.55555555555556 0.11111111111111 0.93525433909638 15.999 > 9 75 O 0.88888888888889 0.11111111111111 0.93525433909638 15.999 > 9 76 O 0.22222222222222 0.44444444444444 0.93525433909638 15.999 > 9 77 O 0.55555555555556 0.44444444444444 0.93525433909638 15.999 > 9 78 O 0.88888888888889 0.44444444444444 0.93525433909638 15.999 > 9 79 O 0.22222222222222 0.77777777777778 0.93525433909638 15.999 > 9 80 O 0.55555555555556 0.77777777777778 0.93525433909638 15.999 > 9 81 O 0.88888888888889 0.77777777777778 0.93525433909638 15.999 > 9 82 O 0.22222222222222 0.11111111111111 0.56474566090362 15.999 > 10 83 O 0.55555555555556 0.11111111111111 0.56474566090362 15.999 > 10 84 O 0.88888888888889 0.11111111111111 0.56474566090362 15.999 > 10 85 O 0.22222222222222 0.44444444444444 0.56474566090362 15.999 > 10 86 O 0.55555555555556 0.44444444444444 0.56474566090362 15.999 > 10 87 O 0.88888888888889 0.44444444444444 0.56474566090362 15.999 > 10 88 O 0.22222222222222 0.77777777777778 0.56474566090362 15.999 > 10 89 O 0.55555555555556 0.77777777777778 0.56474566090362 15.999 > 10 90 O 0.88888888888889 0.77777777777778 0.56474566090362 15.999 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3144336 -0.0000000 0.0000000 0.0000000 5.3144336 0.0000000 0.0000000 0.0000000 5.2142307 -------------------------- Born effective charges -------------------------- 1 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 2 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 3 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 4 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 5 S -2.0985209 -0.0000000 0.0000000 0.0000000 -2.0985209 0.0000000 0.0000000 0.0000000 -2.2731009 6 S -2.0985209 -0.0000000 0.0000000 0.0000000 -2.0985209 0.0000000 0.0000000 0.0000000 -2.2731009 7 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 8 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 9 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 10 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 ---------------------------------------------------------------------------- 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: 4395/4395 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 226 Number of blocks in projector: 217 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: 105 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 57 Use standard eigh solver. Tree of FC basis block matrices: - (226, 220), data: False |-- (57, 54), data: True |-- (64, 64), data: True |-- (105, 102), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.108 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.111 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 270/270 Permutation basis: 4395/4395 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 226 Number of blocks in projector: 217 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: 105 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 57 Use standard eigh solver. Tree of FC basis block matrices: - (226, 220), data: False |-- (57, 54), data: True |-- (64, 64), data: True |-- (105, 102), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 00:03:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:03:07]------------------------- 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 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.727516692735024 0.000000000000000 0.000000000000000 b -1.863758346367512 3.228124148939084 0.000000000000000 c 0.000000000000000 0.000000000000000 13.125057180000001 Atomic positions (fractional): 1 Ho 0.33333333333333 0.66666666666667 0.89210719269839 164.930 2 Ho 0.33333333333333 0.66666666666667 0.60789280730161 164.930 3 Ho 0.66666666666667 0.33333333333333 0.39210719269839 164.930 4 Ho 0.66666666666667 0.33333333333333 0.10789280730161 164.930 5 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 6 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 7 O 0.33333333333333 0.66666666666667 0.06474566090362 15.999 8 O 0.33333333333333 0.66666666666667 0.43525433909638 15.999 9 O 0.66666666666667 0.33333333333333 0.93525433909638 15.999 10 O 0.66666666666667 0.33333333333333 0.56474566090362 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.182550078205072 0.000000000000000 0.000000000000000 b -5.591275039102536 9.684372446817251 0.000000000000000 c 0.000000000000000 0.000000000000000 13.125057180000001 Atomic positions (fractional): 1 Ho 0.11111111111111 0.22222222222222 0.89210719269839 164.930 > 1 2 Ho 0.44444444444444 0.22222222222222 0.89210719269839 164.930 > 1 3 Ho 0.77777777777778 0.22222222222222 0.89210719269839 164.930 > 1 4 Ho 0.11111111111111 0.55555555555556 0.89210719269839 164.930 > 1 5 Ho 0.44444444444444 0.55555555555556 0.89210719269839 164.930 > 1 6 Ho 0.77777777777778 0.55555555555556 0.89210719269839 164.930 > 1 7 Ho 0.11111111111111 0.88888888888889 0.89210719269839 164.930 > 1 8 Ho 0.44444444444444 0.88888888888889 0.89210719269839 164.930 > 1 9 Ho 0.77777777777778 0.88888888888889 0.89210719269839 164.930 > 1 10 Ho 0.11111111111111 0.22222222222222 0.60789280730161 164.930 > 10 11 Ho 0.44444444444444 0.22222222222222 0.60789280730161 164.930 > 10 12 Ho 0.77777777777778 0.22222222222222 0.60789280730161 164.930 > 10 13 Ho 0.11111111111111 0.55555555555556 0.60789280730161 164.930 > 10 14 Ho 0.44444444444444 0.55555555555556 0.60789280730161 164.930 > 10 15 Ho 0.77777777777778 0.55555555555556 0.60789280730161 164.930 > 10 16 Ho 0.11111111111111 0.88888888888889 0.60789280730161 164.930 > 10 17 Ho 0.44444444444444 0.88888888888889 0.60789280730161 164.930 > 10 18 Ho 0.77777777777778 0.88888888888889 0.60789280730161 164.930 > 10 19 Ho 0.22222222222222 0.11111111111111 0.39210719269839 164.930 > 19 20 Ho 0.55555555555556 0.11111111111111 0.39210719269839 164.930 > 19 21 Ho 0.88888888888889 0.11111111111111 0.39210719269839 164.930 > 19 22 Ho 0.22222222222222 0.44444444444444 0.39210719269839 164.930 > 19 23 Ho 0.55555555555556 0.44444444444444 0.39210719269839 164.930 > 19 24 Ho 0.88888888888889 0.44444444444444 0.39210719269839 164.930 > 19 25 Ho 0.22222222222222 0.77777777777778 0.39210719269839 164.930 > 19 26 Ho 0.55555555555556 0.77777777777778 0.39210719269839 164.930 > 19 27 Ho 0.88888888888889 0.77777777777778 0.39210719269839 164.930 > 19 28 Ho 0.22222222222222 0.11111111111111 0.10789280730161 164.930 > 28 29 Ho 0.55555555555556 0.11111111111111 0.10789280730161 164.930 > 28 30 Ho 0.88888888888889 0.11111111111111 0.10789280730161 164.930 > 28 31 Ho 0.22222222222222 0.44444444444444 0.10789280730161 164.930 > 28 32 Ho 0.55555555555556 0.44444444444444 0.10789280730161 164.930 > 28 33 Ho 0.88888888888889 0.44444444444444 0.10789280730161 164.930 > 28 34 Ho 0.22222222222222 0.77777777777778 0.10789280730161 164.930 > 28 35 Ho 0.55555555555556 0.77777777777778 0.10789280730161 164.930 > 28 36 Ho 0.88888888888889 0.77777777777778 0.10789280730161 164.930 > 28 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 > 46 47 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 46 48 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 46 49 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 46 50 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 46 51 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 46 52 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 46 53 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 46 54 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 46 55 O 0.11111111111111 0.22222222222222 0.06474566090362 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.06474566090362 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.06474566090362 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.06474566090362 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.06474566090362 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.06474566090362 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.06474566090362 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.06474566090362 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.06474566090362 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.43525433909638 15.999 > 64 65 O 0.44444444444444 0.22222222222222 0.43525433909638 15.999 > 64 66 O 0.77777777777778 0.22222222222222 0.43525433909638 15.999 > 64 67 O 0.11111111111111 0.55555555555556 0.43525433909638 15.999 > 64 68 O 0.44444444444444 0.55555555555556 0.43525433909638 15.999 > 64 69 O 0.77777777777778 0.55555555555556 0.43525433909638 15.999 > 64 70 O 0.11111111111111 0.88888888888889 0.43525433909638 15.999 > 64 71 O 0.44444444444444 0.88888888888889 0.43525433909638 15.999 > 64 72 O 0.77777777777778 0.88888888888889 0.43525433909638 15.999 > 64 73 O 0.22222222222222 0.11111111111111 0.93525433909638 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.93525433909638 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.93525433909638 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.93525433909638 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.93525433909638 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.93525433909638 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.93525433909638 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.93525433909638 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.93525433909638 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.56474566090362 15.999 > 82 83 O 0.55555555555556 0.11111111111111 0.56474566090362 15.999 > 82 84 O 0.88888888888889 0.11111111111111 0.56474566090362 15.999 > 82 85 O 0.22222222222222 0.44444444444444 0.56474566090362 15.999 > 82 86 O 0.55555555555556 0.44444444444444 0.56474566090362 15.999 > 82 87 O 0.88888888888889 0.44444444444444 0.56474566090362 15.999 > 82 88 O 0.22222222222222 0.77777777777778 0.56474566090362 15.999 > 82 89 O 0.55555555555556 0.77777777777778 0.56474566090362 15.999 > 82 90 O 0.88888888888889 0.77777777777778 0.56474566090362 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3144336 -0.0000000 0.0000000 0.0000000 5.3144336 0.0000000 0.0000000 0.0000000 5.2142307 -------------------------- Born effective charges -------------------------- 1 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 2 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 3 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 4 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 5 S -2.0985209 -0.0000000 0.0000000 0.0000000 -2.0985209 0.0000000 0.0000000 0.0000000 -2.2731009 6 S -2.0985209 -0.0000000 0.0000000 0.0000000 -2.0985209 0.0000000 0.0000000 0.0000000 -2.2731009 7 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 8 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 9 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 10 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 ---------------------------------------------------------------------------- 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:03:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:03:12]------------------------- 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 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.727516692735024 0.000000000000000 0.000000000000000 b -1.863758346367512 3.228124148939084 0.000000000000000 c 0.000000000000000 0.000000000000000 13.125057180000001 Atomic positions (fractional): 1 Ho 0.33333333333333 0.66666666666667 0.89210719269839 164.930 2 Ho 0.33333333333333 0.66666666666667 0.60789280730161 164.930 3 Ho 0.66666666666667 0.33333333333333 0.39210719269839 164.930 4 Ho 0.66666666666667 0.33333333333333 0.10789280730161 164.930 5 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 6 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 7 O 0.33333333333333 0.66666666666667 0.06474566090362 15.999 8 O 0.33333333333333 0.66666666666667 0.43525433909638 15.999 9 O 0.66666666666667 0.33333333333333 0.93525433909638 15.999 10 O 0.66666666666667 0.33333333333333 0.56474566090362 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.182550078205072 0.000000000000000 0.000000000000000 b -5.591275039102536 9.684372446817251 0.000000000000000 c 0.000000000000000 0.000000000000000 13.125057180000001 Atomic positions (fractional): 1 Ho 0.11111111111111 0.22222222222222 0.89210719269839 164.930 > 1 2 Ho 0.44444444444444 0.22222222222222 0.89210719269839 164.930 > 1 3 Ho 0.77777777777778 0.22222222222222 0.89210719269839 164.930 > 1 4 Ho 0.11111111111111 0.55555555555556 0.89210719269839 164.930 > 1 5 Ho 0.44444444444444 0.55555555555556 0.89210719269839 164.930 > 1 6 Ho 0.77777777777778 0.55555555555556 0.89210719269839 164.930 > 1 7 Ho 0.11111111111111 0.88888888888889 0.89210719269839 164.930 > 1 8 Ho 0.44444444444444 0.88888888888889 0.89210719269839 164.930 > 1 9 Ho 0.77777777777778 0.88888888888889 0.89210719269839 164.930 > 1 10 Ho 0.11111111111111 0.22222222222222 0.60789280730161 164.930 > 10 11 Ho 0.44444444444444 0.22222222222222 0.60789280730161 164.930 > 10 12 Ho 0.77777777777778 0.22222222222222 0.60789280730161 164.930 > 10 13 Ho 0.11111111111111 0.55555555555556 0.60789280730161 164.930 > 10 14 Ho 0.44444444444444 0.55555555555556 0.60789280730161 164.930 > 10 15 Ho 0.77777777777778 0.55555555555556 0.60789280730161 164.930 > 10 16 Ho 0.11111111111111 0.88888888888889 0.60789280730161 164.930 > 10 17 Ho 0.44444444444444 0.88888888888889 0.60789280730161 164.930 > 10 18 Ho 0.77777777777778 0.88888888888889 0.60789280730161 164.930 > 10 19 Ho 0.22222222222222 0.11111111111111 0.39210719269839 164.930 > 19 20 Ho 0.55555555555556 0.11111111111111 0.39210719269839 164.930 > 19 21 Ho 0.88888888888889 0.11111111111111 0.39210719269839 164.930 > 19 22 Ho 0.22222222222222 0.44444444444444 0.39210719269839 164.930 > 19 23 Ho 0.55555555555556 0.44444444444444 0.39210719269839 164.930 > 19 24 Ho 0.88888888888889 0.44444444444444 0.39210719269839 164.930 > 19 25 Ho 0.22222222222222 0.77777777777778 0.39210719269839 164.930 > 19 26 Ho 0.55555555555556 0.77777777777778 0.39210719269839 164.930 > 19 27 Ho 0.88888888888889 0.77777777777778 0.39210719269839 164.930 > 19 28 Ho 0.22222222222222 0.11111111111111 0.10789280730161 164.930 > 28 29 Ho 0.55555555555556 0.11111111111111 0.10789280730161 164.930 > 28 30 Ho 0.88888888888889 0.11111111111111 0.10789280730161 164.930 > 28 31 Ho 0.22222222222222 0.44444444444444 0.10789280730161 164.930 > 28 32 Ho 0.55555555555556 0.44444444444444 0.10789280730161 164.930 > 28 33 Ho 0.88888888888889 0.44444444444444 0.10789280730161 164.930 > 28 34 Ho 0.22222222222222 0.77777777777778 0.10789280730161 164.930 > 28 35 Ho 0.55555555555556 0.77777777777778 0.10789280730161 164.930 > 28 36 Ho 0.88888888888889 0.77777777777778 0.10789280730161 164.930 > 28 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 > 46 47 S 0.33333333333333 0.00000000000000 0.75000000000000 32.065 > 46 48 S 0.66666666666667 0.00000000000000 0.75000000000000 32.065 > 46 49 S 0.00000000000000 0.33333333333333 0.75000000000000 32.065 > 46 50 S 0.33333333333333 0.33333333333333 0.75000000000000 32.065 > 46 51 S 0.66666666666667 0.33333333333333 0.75000000000000 32.065 > 46 52 S 0.00000000000000 0.66666666666667 0.75000000000000 32.065 > 46 53 S 0.33333333333333 0.66666666666667 0.75000000000000 32.065 > 46 54 S 0.66666666666667 0.66666666666667 0.75000000000000 32.065 > 46 55 O 0.11111111111111 0.22222222222222 0.06474566090362 15.999 > 55 56 O 0.44444444444444 0.22222222222222 0.06474566090362 15.999 > 55 57 O 0.77777777777778 0.22222222222222 0.06474566090362 15.999 > 55 58 O 0.11111111111111 0.55555555555556 0.06474566090362 15.999 > 55 59 O 0.44444444444444 0.55555555555556 0.06474566090362 15.999 > 55 60 O 0.77777777777778 0.55555555555556 0.06474566090362 15.999 > 55 61 O 0.11111111111111 0.88888888888889 0.06474566090362 15.999 > 55 62 O 0.44444444444444 0.88888888888889 0.06474566090362 15.999 > 55 63 O 0.77777777777778 0.88888888888889 0.06474566090362 15.999 > 55 64 O 0.11111111111111 0.22222222222222 0.43525433909638 15.999 > 64 65 O 0.44444444444444 0.22222222222222 0.43525433909638 15.999 > 64 66 O 0.77777777777778 0.22222222222222 0.43525433909638 15.999 > 64 67 O 0.11111111111111 0.55555555555556 0.43525433909638 15.999 > 64 68 O 0.44444444444444 0.55555555555556 0.43525433909638 15.999 > 64 69 O 0.77777777777778 0.55555555555556 0.43525433909638 15.999 > 64 70 O 0.11111111111111 0.88888888888889 0.43525433909638 15.999 > 64 71 O 0.44444444444444 0.88888888888889 0.43525433909638 15.999 > 64 72 O 0.77777777777778 0.88888888888889 0.43525433909638 15.999 > 64 73 O 0.22222222222222 0.11111111111111 0.93525433909638 15.999 > 73 74 O 0.55555555555556 0.11111111111111 0.93525433909638 15.999 > 73 75 O 0.88888888888889 0.11111111111111 0.93525433909638 15.999 > 73 76 O 0.22222222222222 0.44444444444444 0.93525433909638 15.999 > 73 77 O 0.55555555555556 0.44444444444444 0.93525433909638 15.999 > 73 78 O 0.88888888888889 0.44444444444444 0.93525433909638 15.999 > 73 79 O 0.22222222222222 0.77777777777778 0.93525433909638 15.999 > 73 80 O 0.55555555555556 0.77777777777778 0.93525433909638 15.999 > 73 81 O 0.88888888888889 0.77777777777778 0.93525433909638 15.999 > 73 82 O 0.22222222222222 0.11111111111111 0.56474566090362 15.999 > 82 83 O 0.55555555555556 0.11111111111111 0.56474566090362 15.999 > 82 84 O 0.88888888888889 0.11111111111111 0.56474566090362 15.999 > 82 85 O 0.22222222222222 0.44444444444444 0.56474566090362 15.999 > 82 86 O 0.55555555555556 0.44444444444444 0.56474566090362 15.999 > 82 87 O 0.88888888888889 0.44444444444444 0.56474566090362 15.999 > 82 88 O 0.22222222222222 0.77777777777778 0.56474566090362 15.999 > 82 89 O 0.55555555555556 0.77777777777778 0.56474566090362 15.999 > 82 90 O 0.88888888888889 0.77777777777778 0.56474566090362 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3144336 -0.0000000 0.0000000 0.0000000 5.3144336 0.0000000 0.0000000 0.0000000 5.2142307 -------------------------- Born effective charges -------------------------- 1 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 2 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 3 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 4 Ho 3.6825253 0.0000000 0.0000000 0.0000000 3.6825253 0.0000000 0.0000000 0.0000000 3.8589509 5 S -2.0985209 -0.0000000 0.0000000 0.0000000 -2.0985209 0.0000000 0.0000000 0.0000000 -2.2731009 6 S -2.0985209 -0.0000000 0.0000000 0.0000000 -2.0985209 0.0000000 0.0000000 0.0000000 -2.2731009 7 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 8 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 9 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 10 O -2.6332649 -0.0000000 0.0000000 0.0000000 -2.6332649 0.0000000 0.0000000 0.0000000 -2.7224004 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (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 ... [ 15 15 4 ] 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: 0.77, Number of G-points: 291, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/81) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 81 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 1.724 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 7.429 ( 0.000 0.000 0.000) 0.000 9.937 ( 0.000 0.000 0.000) 0.000 11.833 ( 0.000 0.000 0.000) 0.000 11.833 ( 0.000 0.000 0.000) 0.000 11.858 ( 0.000 0.000 0.000) 0.000 11.858 ( 0.000 0.000 0.000) 0.000 13.062 ( 0.000 0.000 0.000) 0.000 13.657 ( 0.000 0.000 0.000) 0.000 13.657 ( 0.000 0.000 0.000) 0.000 13.687 ( 0.000 0.000 0.000) 0.000 13.687 ( 0.000 0.000 0.000) 0.000 13.962 ( 0.000 0.000 0.000) 0.000 13.976 ( 0.000 0.000 0.000) 0.000 16.338 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/81) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 22.490 12.985 0.000) 25.970 0.634 ( 26.041 15.035 0.000) 30.070 1.043 ( 43.480 25.103 0.000) 50.206 1.760 ( 3.065 1.770 0.000) 3.539 1.867 ( 11.382 6.571 0.000) 13.143 2.690 ( 0.956 0.552 0.000) 1.103 2.726 ( 3.871 2.235 0.000) 4.470 3.136 ( 1.576 0.910 0.000) 1.820 3.259 ( 11.473 6.624 0.000) 13.248 3.519 ( 12.599 7.274 0.000) 14.549 4.483 ( 4.093 2.363 0.000) 4.726 5.800 ( -4.322 -2.495 0.000) 4.990 6.205 ( 1.185 0.684 0.000) 1.368 6.224 ( 1.610 0.929 0.000) 1.859 6.287 ( 7.654 4.419 0.000) 8.838 7.222 ( 2.796 1.614 0.000) 3.228 7.437 ( 0.661 0.381 0.000) 0.763 9.255 ( -42.493 -24.533 0.000) 49.067 11.807 ( -4.260 -2.459 0.000) 4.919 11.808 ( -2.226 -1.285 0.000) 2.570 12.288 ( 20.851 12.038 0.000) 24.077 12.611 ( -25.822 -14.908 0.000) 29.817 13.427 ( -18.796 -10.852 0.000) 21.704 13.658 ( 0.146 0.084 0.000) 0.168 13.675 ( -0.919 -0.530 0.000) 1.061 13.849 ( -8.909 -5.144 0.000) 10.288 14.078 ( 19.591 11.311 0.000) 22.622 14.193 ( 20.079 11.593 0.000) 23.185 15.852 ( 1.967 1.136 0.000) 2.272 16.258 ( -4.746 -2.740 0.000) 5.480 ======================= Grid point 2 (3/81) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 21.099 12.182 0.000) 24.363 1.231 ( 23.906 13.802 0.000) 27.604 1.870 ( 6.085 3.513 0.000) 7.027 2.065 ( 41.921 24.203 0.000) 48.407 2.226 ( 17.841 10.300 0.000) 20.601 2.731 ( 2.631 1.519 0.000) 3.038 2.859 ( 7.058 4.075 0.000) 8.150 3.196 ( 3.558 2.054 0.000) 4.108 3.632 ( 18.902 10.913 0.000) 21.826 3.929 ( 20.770 11.992 0.000) 23.983 4.621 ( 7.239 4.179 0.000) 8.359 5.655 ( -7.565 -4.368 0.000) 8.735 6.250 ( 2.581 1.490 0.000) 2.980 6.280 ( 3.055 1.764 0.000) 3.527 6.530 ( 12.070 6.969 0.000) 13.937 7.312 ( 4.538 2.620 0.000) 5.241 7.455 ( 0.674 0.389 0.000) 0.778 8.305 ( -34.066 -19.668 0.000) 39.336 11.658 ( -8.067 -4.658 0.000) 9.315 11.719 ( -5.441 -3.141 0.000) 6.282 11.965 ( -25.368 -14.646 0.000) 29.293 12.599 ( 3.812 2.201 0.000) 4.401 12.822 ( -30.041 -17.344 0.000) 34.688 13.559 ( -14.961 -8.638 0.000) 17.275 13.653 ( -0.689 -0.398 0.000) 0.795 13.667 ( 0.739 0.427 0.000) 0.853 14.495 ( 15.777 9.109 0.000) 18.217 14.797 ( 25.978 14.998 0.000) 29.996 15.824 ( -4.198 -2.424 0.000) 4.847 16.224 ( 2.233 1.290 0.000) 2.579 ======================= Grid point 3 (4/81) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 18.804 10.857 0.000) 21.713 1.767 ( 20.974 12.109 0.000) 24.219 2.047 ( 8.593 4.961 0.000) 9.922 2.680 ( 19.511 11.264 0.000) 22.529 2.803 ( 5.852 3.379 0.000) 6.757 3.045 ( 37.444 21.618 0.000) 43.237 3.053 ( 9.008 5.201 0.000) 10.402 3.307 ( 5.726 3.306 0.000) 6.612 4.119 ( 21.146 12.209 0.000) 24.418 4.460 ( 22.674 13.091 0.000) 26.182 4.814 ( 8.673 5.007 0.000) 10.015 5.460 ( -8.078 -4.664 0.000) 9.327 6.327 ( 3.802 2.195 0.000) 4.391 6.369 ( 4.373 2.525 0.000) 5.050 6.832 ( 12.759 7.366 0.000) 14.733 7.428 ( 4.921 2.841 0.000) 5.683 7.440 ( -3.644 -2.104 0.000) 4.207 7.708 ( -14.320 -8.267 0.000) 16.535 11.421 ( -19.728 -11.390 0.000) 22.780 11.430 ( -10.774 -6.221 0.000) 12.441 11.541 ( -9.538 -5.507 0.000) 11.014 12.085 ( -30.082 -17.368 0.000) 34.736 12.559 ( -6.041 -3.488 0.000) 6.975 13.158 ( -18.193 -10.504 0.000) 21.007 13.653 ( 0.887 0.512 0.000) 1.024 13.697 ( 1.751 1.011 0.000) 2.021 14.804 ( 9.946 5.742 0.000) 11.485 15.332 ( 18.213 10.515 0.000) 21.030 15.717 ( -4.059 -2.343 0.000) 4.687 16.297 ( 2.778 1.604 0.000) 3.208 ======================= Grid point 4 (5/81) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 15.624 9.021 0.000) 18.041 2.229 ( 17.721 10.231 0.000) 20.463 2.269 ( 9.768 5.639 0.000) 11.279 2.947 ( 6.856 3.958 0.000) 7.916 3.120 ( 16.655 9.616 0.000) 19.232 3.276 ( 9.454 5.458 0.000) 10.917 3.464 ( 7.260 4.191 0.000) 8.383 3.870 ( 29.369 16.956 0.000) 33.913 4.609 ( 19.407 11.205 0.000) 22.409 4.922 ( 12.841 7.414 0.000) 14.828 5.025 ( 8.923 5.152 0.000) 10.303 5.360 ( 3.788 2.187 0.000) 4.374 6.427 ( 4.503 2.600 0.000) 5.200 6.484 ( 5.152 2.975 0.000) 5.949 7.119 ( 11.029 6.368 0.000) 12.736 7.290 ( -4.838 -2.793 0.000) 5.586 7.538 ( 4.220 2.437 0.000) 4.873 7.595 ( 0.135 0.078 0.000) 0.156 11.037 ( -12.382 -7.149 0.000) 14.298 11.159 ( -11.680 -6.743 0.000) 13.487 11.269 ( -12.987 -7.498 0.000) 14.996 11.447 ( -22.675 -13.091 0.000) 26.182 12.344 ( -11.489 -6.633 0.000) 13.267 12.711 ( -18.947 -10.939 0.000) 21.878 13.699 ( 2.892 1.670 0.000) 3.340 13.749 ( 2.565 1.481 0.000) 2.962 14.976 ( 4.743 2.739 0.000) 5.477 15.636 ( -2.792 -1.612 0.000) 3.224 15.667 ( 10.321 5.959 0.000) 11.918 16.335 ( 0.345 0.199 0.000) 0.399 ======================= Grid point 5 (6/81) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 11.674 6.740 0.000) 13.480 2.497 ( 8.974 5.181 0.000) 10.362 2.611 ( 14.302 8.257 0.000) 16.514 3.130 ( 8.409 4.855 0.000) 9.710 3.443 ( 10.059 5.808 0.000) 11.616 3.492 ( 8.371 4.833 0.000) 9.666 3.642 ( 7.321 4.227 0.000) 8.453 4.291 ( 3.585 2.070 0.000) 4.139 5.025 ( 15.206 8.779 0.000) 17.559 5.167 ( 14.666 8.468 0.000) 16.935 5.238 ( 8.793 5.077 0.000) 10.154 5.660 ( 16.015 9.246 0.000) 18.492 6.535 ( 4.359 2.516 0.000) 5.033 6.607 ( 4.932 2.848 0.000) 5.695 7.270 ( 2.726 1.574 0.000) 3.147 7.349 ( 8.163 4.713 0.000) 9.426 7.616 ( 1.115 0.644 0.000) 1.288 7.625 ( 2.976 1.718 0.000) 3.437 10.829 ( -5.148 -2.972 0.000) 5.944 10.891 ( -10.437 -6.026 0.000) 12.051 10.943 ( -13.795 -7.964 0.000) 15.929 11.023 ( -12.849 -7.418 0.000) 14.837 12.029 ( -14.543 -8.396 0.000) 16.793 12.270 ( -17.730 -10.236 0.000) 20.472 13.784 ( 4.032 2.328 0.000) 4.655 13.813 ( 2.633 1.520 0.000) 3.040 15.048 ( 1.638 0.945 0.000) 1.891 15.578 ( -2.141 -1.236 0.000) 2.472 15.847 ( 5.191 2.997 0.000) 5.995 16.318 ( -1.575 -0.910 0.000) 1.819 ======================= Grid point 6 (7/81) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( 7.193 4.153 0.000) 8.305 2.681 ( 6.238 3.601 0.000) 7.203 2.906 ( 10.216 5.898 0.000) 11.796 3.343 ( 9.294 5.366 0.000) 10.732 3.600 ( 3.446 1.990 0.000) 3.979 3.664 ( 5.830 3.366 0.000) 6.732 3.798 ( 5.511 3.182 0.000) 6.364 4.179 ( -9.167 -5.293 0.000) 10.586 5.322 ( 9.526 5.500 0.000) 11.000 5.430 ( 6.921 3.996 0.000) 7.992 5.582 ( 16.639 9.606 0.000) 19.213 5.994 ( 11.116 6.418 0.000) 12.835 6.627 ( 3.191 1.843 0.000) 3.685 6.710 ( 3.572 2.062 0.000) 4.125 7.386 ( 6.136 3.543 0.000) 7.085 7.506 ( 4.944 2.855 0.000) 5.709 7.634 ( 0.230 0.133 0.000) 0.266 7.680 ( 1.673 0.966 0.000) 1.932 10.642 ( -10.726 -6.193 0.000) 12.385 10.677 ( -7.210 -4.163 0.000) 8.326 10.783 ( 1.059 0.611 0.000) 1.223 10.823 ( -4.397 -2.539 0.000) 5.077 11.675 ( -14.542 -8.396 0.000) 16.792 11.886 ( -13.972 -8.067 0.000) 16.134 13.868 ( 1.916 1.106 0.000) 2.213 13.877 ( 3.491 2.016 0.000) 4.032 15.069 ( 0.355 0.205 0.000) 0.410 15.534 ( -1.510 -0.872 0.000) 1.744 15.932 ( 2.244 1.295 0.000) 2.591 16.272 ( -1.965 -1.134 0.000) 2.269 ======================= Grid point 7 (8/81) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 2.427 1.401 0.000) 2.802 2.784 ( 2.220 1.281 0.000) 2.563 3.082 ( 4.068 2.349 0.000) 4.697 3.555 ( 7.383 4.262 0.000) 8.525 3.636 ( 0.255 0.147 0.000) 0.295 3.760 ( 2.104 1.215 0.000) 2.429 3.891 ( 2.061 1.190 0.000) 2.380 3.954 ( -7.900 -4.561 0.000) 9.122 5.475 ( 3.218 1.858 0.000) 3.716 5.548 ( 2.617 1.511 0.000) 3.022 5.870 ( 6.571 3.794 0.000) 7.587 6.171 ( 3.664 2.115 0.000) 4.231 6.680 ( 1.174 0.678 0.000) 1.356 6.770 ( 1.307 0.755 0.000) 1.509 7.527 ( 5.123 2.958 0.000) 5.916 7.585 ( 1.669 0.964 0.000) 1.927 7.615 ( -2.122 -1.225 0.000) 2.450 7.706 ( 0.515 0.297 0.000) 0.594 10.460 ( -4.072 -2.351 0.000) 4.703 10.558 ( -2.576 -1.487 0.000) 2.974 10.778 ( -0.268 -0.155 0.000) 0.309 10.851 ( 3.323 1.918 0.000) 3.837 11.383 ( -8.212 -4.741 0.000) 9.482 11.639 ( -5.842 -3.373 0.000) 6.746 13.900 ( 0.694 0.401 0.000) 0.801 13.938 ( 1.376 0.794 0.000) 1.589 15.072 ( 0.032 0.018 0.000) 0.037 15.509 ( -0.562 -0.324 0.000) 0.649 15.964 ( 0.599 0.346 0.000) 0.692 16.236 ( -0.861 -0.497 0.000) 0.994 ======================= Grid point 16 (9/81) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 13.306 23.047 0.000) 26.612 1.076 ( 14.175 24.552 0.000) 28.350 1.784 ( 24.108 41.757 0.000) 48.217 1.839 ( 3.361 5.822 0.000) 6.722 2.111 ( 9.380 16.246 0.000) 18.759 2.712 ( 1.035 1.793 0.000) 2.070 2.823 ( 3.966 6.870 0.000) 7.933 3.181 ( 1.989 3.445 0.000) 3.978 3.511 ( 9.847 17.055 0.000) 19.693 3.799 ( 10.951 18.968 0.000) 21.902 4.577 ( 3.769 6.529 0.000) 7.539 5.701 ( -4.002 -6.932 0.000) 8.005 6.242 ( 1.482 2.566 0.000) 2.963 6.259 ( 1.584 2.744 0.000) 3.169 6.452 ( 6.379 11.048 0.000) 12.757 7.283 ( 2.353 4.075 0.000) 4.705 7.451 ( 0.525 0.909 0.000) 1.050 8.534 ( -21.985 -38.079 0.000) 43.970 11.706 ( -4.206 -7.285 0.000) 8.412 11.754 ( -2.394 -4.147 0.000) 4.788 12.145 ( -14.917 -25.836 0.000) 29.833 12.545 ( 4.399 7.620 0.000) 8.799 13.043 ( -15.820 -27.400 0.000) 31.639 13.521 ( -6.549 -11.344 0.000) 13.098 13.644 ( -0.976 -1.691 0.000) 1.952 13.740 ( -2.113 -3.660 0.000) 4.226 14.482 ( 12.086 20.934 0.000) 24.173 14.553 ( 13.640 23.624 0.000) 27.279 15.935 ( 2.383 4.127 0.000) 4.766 16.141 ( -3.246 -5.623 0.000) 6.492 ======================= Grid point 17 (10/81) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 13.954 21.648 0.000) 25.756 1.584 ( 16.683 19.142 0.000) 25.392 1.996 ( 5.676 8.645 0.000) 10.342 2.503 ( 14.948 15.920 0.000) 21.838 2.665 ( 28.716 31.182 0.000) 42.391 2.776 ( 5.002 3.824 0.000) 6.296 3.002 ( 6.452 9.778 0.000) 11.715 3.277 ( 3.504 5.745 0.000) 6.729 3.929 ( 16.055 17.229 0.000) 23.550 4.261 ( 17.382 19.409 0.000) 26.055 4.741 ( 6.311 7.186 0.000) 9.564 5.527 ( -6.394 -7.682 0.000) 9.995 6.309 ( 2.244 4.048 0.000) 4.628 6.336 ( 3.086 3.720 0.000) 4.834 6.716 ( 9.892 10.583 0.000) 14.486 7.381 ( 3.772 3.822 0.000) 5.370 7.467 ( -0.255 0.779 0.000) 0.819 7.853 ( -17.394 -21.366 0.000) 27.551 11.499 ( -8.806 -11.684 0.000) 14.631 11.625 ( -6.310 -6.232 0.000) 8.869 11.634 ( -16.054 -15.064 0.000) 22.015 12.374 ( -25.192 -25.660 0.000) 35.959 12.579 ( -1.758 -4.150 0.000) 4.507 13.225 ( -8.722 -18.892 0.000) 20.808 13.625 ( 0.915 -1.310 0.000) 1.598 13.706 ( -0.631 1.292 0.000) 1.438 14.819 ( 3.798 19.118 0.000) 19.492 15.086 ( 20.653 12.114 0.000) 23.943 15.883 ( -11.228 6.204 0.000) 12.828 16.163 ( 9.322 -6.048 0.000) 11.112 ======================= Grid point 18 (11/81) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 11.389 20.886 0.000) 23.789 2.053 ( 15.798 14.820 0.000) 21.661 2.213 ( 6.932 11.087 0.000) 13.076 2.880 ( 5.175 4.321 0.000) 6.742 2.939 ( 15.954 13.281 0.000) 20.758 3.209 ( 7.730 9.832 0.000) 12.507 3.423 ( 4.813 7.774 0.000) 9.143 3.540 ( 29.419 24.703 0.000) 38.415 4.405 ( 17.684 14.940 0.000) 23.150 4.769 ( 16.705 16.074 0.000) 23.182 4.938 ( 7.420 6.749 0.000) 10.030 5.349 ( -3.699 -5.498 0.000) 6.627 6.404 ( 2.923 5.148 0.000) 5.920 6.443 ( 3.984 4.694 0.000) 6.157 7.000 ( 10.328 8.531 0.000) 13.396 7.380 ( -8.143 -3.381 0.000) 8.817 7.487 ( 4.090 2.724 0.000) 4.914 7.570 ( 0.407 -4.304 0.000) 4.323 11.154 ( -11.719 -12.680 0.000) 17.266 11.298 ( -11.602 -7.661 0.000) 13.903 11.393 ( -10.582 -9.418 0.000) 14.166 11.700 ( -22.800 -18.653 0.000) 29.458 12.426 ( -7.103 -9.102 0.000) 11.545 12.838 ( -12.405 -18.420 0.000) 22.207 13.656 ( 2.969 0.565 0.000) 3.023 13.734 ( 1.470 2.357 0.000) 2.778 15.018 ( -0.095 13.223 0.000) 13.223 15.493 ( 15.052 4.882 0.000) 15.824 15.754 ( -8.968 4.368 0.000) 9.975 16.248 ( 6.294 -5.598 0.000) 8.423 ======================= Grid point 19 (12/81) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 7.324 20.012 0.000) 21.310 2.429 ( 9.839 10.401 0.000) 14.317 2.481 ( 10.449 13.078 0.000) 16.740 3.038 ( 7.103 4.865 0.000) 8.609 3.311 ( 12.260 8.276 0.000) 14.792 3.440 ( 6.616 9.834 0.000) 11.852 3.603 ( 5.241 9.213 0.000) 10.599 4.180 ( 16.389 12.123 0.000) 20.386 4.845 ( 15.900 11.289 0.000) 19.500 5.063 ( 5.514 6.879 0.000) 8.816 5.142 ( 7.975 5.931 0.000) 9.938 5.454 ( 15.402 6.394 0.000) 16.676 6.514 ( 2.952 5.766 0.000) 6.478 6.569 ( 4.104 5.214 0.000) 6.635 7.248 ( 8.857 5.888 0.000) 10.636 7.278 ( -1.401 1.756 0.000) 2.247 7.577 ( 3.622 1.162 0.000) 3.804 7.585 ( 2.372 -0.674 0.000) 2.466 10.885 ( -6.677 -7.009 0.000) 9.680 11.018 ( -11.028 -7.096 0.000) 13.113 11.070 ( -11.811 -11.785 0.000) 16.685 11.205 ( -16.650 -9.754 0.000) 19.297 12.154 ( -10.982 -11.526 0.000) 15.920 12.418 ( -13.998 -16.377 0.000) 21.544 13.740 ( 4.158 2.919 0.000) 5.080 13.799 ( 2.148 3.421 0.000) 4.039 15.102 ( -2.495 8.367 0.000) 8.731 15.652 ( -6.265 2.015 0.000) 6.581 15.738 ( 9.433 1.192 0.000) 9.508 16.270 ( 3.025 -6.034 0.000) 6.749 ======================= Grid point 20 (13/81) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 2.341 18.505 0.000) 18.652 2.660 ( 4.866 10.312 0.000) 11.402 2.797 ( 10.329 9.494 0.000) 14.030 3.229 ( 8.556 4.691 0.000) 9.757 3.535 ( 6.452 3.005 0.000) 7.117 3.640 ( 4.825 8.809 0.000) 10.044 3.783 ( 3.727 9.212 0.000) 9.937 4.295 ( -6.312 -0.206 0.000) 6.315 5.192 ( 11.930 7.067 0.000) 13.866 5.339 ( 7.725 4.489 0.000) 8.935 5.369 ( 17.101 9.879 0.000) 19.750 5.815 ( 15.200 5.370 0.000) 16.120 6.620 ( 2.053 5.727 0.000) 6.083 6.689 ( 3.105 5.087 0.000) 5.960 7.345 ( 3.657 5.483 0.000) 6.591 7.433 ( 6.468 3.268 0.000) 7.247 7.621 ( 1.645 0.216 0.000) 1.659 7.639 ( 2.870 -0.472 0.000) 2.908 10.768 ( -4.226 -4.204 0.000) 5.961 10.773 ( -5.361 -4.002 0.000) 6.690 10.774 ( -10.534 -7.667 0.000) 13.029 10.887 ( -8.749 -6.088 0.000) 10.659 11.814 ( -12.755 -12.151 0.000) 17.616 12.017 ( -12.985 -13.694 0.000) 18.872 13.852 ( 3.606 4.668 0.000) 5.899 13.873 ( 1.318 4.418 0.000) 4.611 15.118 ( -3.067 5.213 0.000) 6.048 15.570 ( -3.839 -0.172 0.000) 3.843 15.871 ( 5.316 -0.332 0.000) 5.326 16.243 ( 1.240 -6.063 0.000) 6.188 ======================= Grid point 21 (14/81) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( -2.779 16.067 0.000) 16.305 2.812 ( 0.861 8.800 0.000) 8.842 3.028 ( 6.284 5.656 0.000) 8.455 3.428 ( 8.649 2.848 0.000) 9.105 3.620 ( 1.865 0.111 0.000) 1.869 3.789 ( 2.500 7.525 0.000) 7.930 3.912 ( 0.777 7.488 0.000) 7.528 4.109 ( -11.999 -0.028 0.000) 11.999 5.409 ( 6.577 2.835 0.000) 7.162 5.492 ( 5.215 1.825 0.000) 5.525 5.735 ( 12.938 4.727 0.000) 13.774 6.067 ( 9.197 0.484 0.000) 9.210 6.698 ( 0.224 4.988 0.000) 4.993 6.776 ( 1.028 4.286 0.000) 4.408 7.484 ( 4.496 5.661 0.000) 7.229 7.546 ( 3.690 0.987 0.000) 3.819 7.637 ( -0.578 0.390 0.000) 0.697 7.671 ( 2.159 -1.852 0.000) 2.845 10.539 ( -7.888 -3.780 0.000) 8.747 10.600 ( -4.812 -3.246 0.000) 5.805 10.771 ( -0.698 -2.352 0.000) 2.454 10.793 ( 3.995 0.210 0.000) 4.001 11.478 ( -10.616 -10.294 0.000) 14.788 11.698 ( -8.145 -9.745 0.000) 12.701 13.929 ( -0.496 4.855 0.000) 4.881 13.949 ( 1.175 5.057 0.000) 5.192 15.111 ( -2.551 3.587 0.000) 4.401 15.514 ( -1.468 -1.363 0.000) 2.003 15.933 ( 2.630 -1.002 0.000) 2.814 16.203 ( 1.250 -5.420 0.000) 5.562 ======================= Grid point 22 (15/81) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( -7.653 13.256 0.000) 15.307 2.866 ( -3.704 6.415 0.000) 7.407 3.117 ( -0.603 1.044 0.000) 1.206 3.540 ( 2.022 -3.503 0.000) 4.045 3.631 ( 0.316 -0.548 0.000) 0.633 3.896 ( 0.158 -0.274 0.000) 0.316 3.934 ( -7.214 12.494 0.000) 14.427 3.959 ( -2.979 5.160 0.000) 5.958 5.483 ( 0.582 -1.008 0.000) 1.164 5.550 ( 0.724 -1.254 0.000) 1.448 5.881 ( 1.584 -2.743 0.000) 3.167 6.151 ( 2.333 -4.041 0.000) 4.667 6.726 ( -2.153 3.728 0.000) 4.305 6.808 ( -1.675 2.901 0.000) 3.350 7.585 ( 0.571 -0.988 0.000) 1.141 7.588 ( -0.568 0.983 0.000) 1.135 7.605 ( -1.230 2.130 0.000) 2.460 7.680 ( 1.526 -2.643 0.000) 3.052 10.445 ( -0.436 0.756 0.000) 0.873 10.540 ( 0.190 -0.329 0.000) 0.380 10.762 ( 0.721 -1.248 0.000) 1.442 10.855 ( 1.004 -1.739 0.000) 2.008 11.301 ( 1.635 -2.832 0.000) 3.270 11.566 ( 2.044 -3.541 0.000) 4.089 13.951 ( -2.497 4.325 0.000) 4.994 13.987 ( -2.213 3.834 0.000) 4.427 15.107 ( -1.884 3.264 0.000) 3.769 15.493 ( 0.631 -1.092 0.000) 1.261 15.951 ( 0.942 -1.632 0.000) 1.885 16.184 ( 2.562 -4.438 0.000) 5.124 ======================= Grid point 33 (16/81) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 13.361 23.142 0.000) 26.722 1.986 ( 11.050 19.138 0.000) 22.099 2.216 ( 7.099 12.296 0.000) 14.198 2.856 ( 3.069 5.316 0.000) 6.138 2.858 ( 10.259 17.770 0.000) 20.519 3.183 ( 7.656 13.261 0.000) 15.313 3.400 ( 18.236 31.586 0.000) 36.472 3.426 ( 4.870 8.434 0.000) 9.739 4.317 ( 11.375 19.701 0.000) 22.749 4.696 ( 12.605 21.832 0.000) 25.210 4.906 ( 4.897 8.482 0.000) 9.794 5.357 ( -4.732 -8.196 0.000) 9.463 6.409 ( 3.172 5.494 0.000) 6.344 6.433 ( 3.222 5.581 0.000) 6.445 6.948 ( 6.584 11.404 0.000) 13.168 7.462 ( 2.232 3.866 0.000) 4.464 7.489 ( 0.522 0.905 0.000) 1.045 7.493 ( -7.067 -12.241 0.000) 14.135 11.193 ( -8.924 -15.457 0.000) 17.849 11.372 ( -6.897 -11.947 0.000) 13.795 11.442 ( -6.978 -12.086 0.000) 13.955 11.822 ( -14.861 -25.740 0.000) 29.722 12.436 ( -5.474 -9.481 0.000) 10.947 12.835 ( -10.815 -18.731 0.000) 21.629 13.627 ( 1.033 1.789 0.000) 2.066 13.735 ( 1.154 1.999 0.000) 2.308 15.177 ( 7.334 12.704 0.000) 14.669 15.296 ( 5.760 9.977 0.000) 11.521 16.005 ( -1.051 -1.821 0.000) 2.102 16.021 ( -0.429 -0.743 0.000) 0.858 ======================= Grid point 34 (17/81) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 10.790 14.386 0.000) 17.982 2.362 ( 9.739 24.791 0.000) 26.635 2.491 ( 7.374 15.218 0.000) 16.911 2.987 ( 4.825 6.061 0.000) 7.747 3.203 ( 10.376 11.593 0.000) 15.558 3.430 ( 6.692 10.786 0.000) 12.693 3.620 ( 5.385 11.103 0.000) 12.340 4.025 ( 17.981 21.437 0.000) 27.980 4.717 ( 12.719 14.841 0.000) 19.546 5.084 ( 5.877 7.214 0.000) 9.304 5.091 ( 4.382 13.766 0.000) 14.446 5.268 ( 7.554 -0.754 0.000) 7.592 6.531 ( 3.135 6.989 0.000) 7.660 6.560 ( 3.847 6.459 0.000) 7.518 7.172 ( 7.060 7.859 0.000) 10.564 7.337 ( -3.094 0.051 0.000) 3.094 7.526 ( 2.803 -0.371 0.000) 2.827 7.534 ( 2.446 1.730 0.000) 2.996 10.918 ( -6.639 -9.853 0.000) 11.881 11.116 ( -8.951 -9.774 0.000) 13.253 11.129 ( -10.439 -15.278 0.000) 18.503 11.368 ( -13.556 -13.697 0.000) 19.271 12.195 ( -8.286 -13.014 0.000) 15.428 12.448 ( -10.767 -18.818 0.000) 21.681 13.702 ( 3.751 4.178 0.000) 5.615 13.797 ( 2.340 3.925 0.000) 4.570 15.293 ( -5.893 12.548 0.000) 13.863 15.540 ( 13.064 0.093 0.000) 13.065 15.845 ( -11.347 3.694 0.000) 11.933 16.092 ( 7.629 -9.032 0.000) 11.823 ======================= Grid point 35 (18/81) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( 8.356 11.628 0.000) 14.319 2.747 ( 3.445 26.232 0.000) 26.457 2.775 ( 6.200 15.225 0.000) 16.439 3.149 ( 6.284 5.797 0.000) 8.550 3.447 ( 7.330 4.757 0.000) 8.739 3.641 ( 5.576 8.326 0.000) 10.020 3.832 ( 4.087 12.372 0.000) 13.029 4.376 ( 2.325 8.038 0.000) 8.367 5.061 ( 11.446 9.333 0.000) 14.769 5.230 ( 8.058 9.118 0.000) 12.168 5.261 ( 6.417 5.398 0.000) 8.385 5.584 ( 15.899 5.311 0.000) 16.763 6.658 ( 2.197 7.938 0.000) 8.236 6.696 ( 3.349 6.911 0.000) 7.680 7.354 ( 6.219 4.232 0.000) 7.523 7.363 ( 1.498 6.265 0.000) 6.441 7.580 ( 3.081 0.376 0.000) 3.104 7.582 ( 2.314 -0.702 0.000) 2.418 10.759 ( -2.482 -5.037 0.000) 5.615 10.832 ( -7.109 -10.128 0.000) 12.374 10.864 ( -8.723 -7.725 0.000) 11.652 11.015 ( -12.677 -9.306 0.000) 15.726 11.882 ( -10.455 -14.527 0.000) 17.899 12.067 ( -10.803 -17.176 0.000) 20.291 13.836 ( 4.624 6.551 0.000) 8.018 13.894 ( 2.536 5.834 0.000) 6.361 15.281 ( -6.794 8.292 0.000) 10.721 15.687 ( -8.846 0.969 0.000) 8.898 15.732 ( 9.169 -1.350 0.000) 9.268 16.106 ( 4.833 -9.432 0.000) 10.598 ======================= Grid point 36 (19/81) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( 3.974 11.280 0.000) 11.959 3.006 ( 3.969 11.080 0.000) 11.770 3.009 ( -3.960 24.925 0.000) 25.237 3.327 ( 7.078 4.985 0.000) 8.657 3.571 ( 3.839 0.536 0.000) 3.877 3.796 ( 4.118 4.854 0.000) 6.365 4.001 ( 0.835 11.372 0.000) 11.402 4.356 ( -9.988 7.653 0.000) 12.583 5.309 ( 8.268 4.181 0.000) 9.265 5.413 ( 5.658 2.501 0.000) 6.186 5.537 ( 13.951 5.742 0.000) 15.087 5.866 ( 12.505 -0.686 0.000) 12.524 6.765 ( 0.270 8.052 0.000) 8.057 6.813 ( 1.578 6.778 0.000) 6.959 7.479 ( 4.673 1.101 0.000) 4.801 7.486 ( 3.122 7.710 0.000) 8.318 7.604 ( 2.223 -2.904 0.000) 3.657 7.636 ( 1.858 1.422 0.000) 2.339 10.638 ( -7.452 -5.576 0.000) 9.307 10.656 ( -5.981 -5.331 0.000) 8.012 10.728 ( 2.047 -1.534 0.000) 2.558 10.772 ( -4.155 -4.656 0.000) 6.240 11.542 ( -10.409 -13.840 0.000) 17.317 11.724 ( -8.696 -14.324 0.000) 16.757 13.983 ( 2.855 7.852 0.000) 8.355 13.996 ( 0.812 7.359 0.000) 7.403 15.239 ( -5.886 6.095 0.000) 8.473 15.556 ( -5.351 -1.301 0.000) 5.507 15.845 ( 5.560 -2.026 0.000) 5.918 16.082 ( 3.615 -9.107 0.000) 9.799 ======================= Grid point 37 (20/81) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.026 ( -2.580 11.282 0.000) 11.573 3.127 ( -9.351 21.518 0.000) 23.461 3.134 ( 1.072 4.632 0.000) 4.754 3.471 ( 4.003 1.495 0.000) 4.273 3.610 ( 1.310 -0.922 0.000) 1.602 3.884 ( 1.545 2.040 0.000) 2.559 4.091 ( -2.880 9.415 0.000) 9.846 4.259 ( -11.863 14.028 0.000) 18.372 5.438 ( 3.660 -0.027 0.000) 3.660 5.502 ( 3.081 -0.813 0.000) 3.187 5.766 ( 8.117 -1.777 0.000) 8.309 6.009 ( 7.395 -6.149 0.000) 9.617 6.826 ( -2.376 7.243 0.000) 7.623 6.883 ( -1.297 5.850 0.000) 5.992 7.544 ( 2.607 -1.243 0.000) 2.888 7.597 ( 1.476 4.370 0.000) 4.613 7.606 ( 2.382 -4.276 0.000) 4.895 7.666 ( -1.197 3.026 0.000) 3.255 10.481 ( -3.920 -2.059 0.000) 4.428 10.542 ( -1.948 -2.378 0.000) 3.074 10.735 ( 0.814 -0.823 0.000) 1.158 10.789 ( 4.381 -0.630 0.000) 4.426 11.267 ( -4.692 -9.694 0.000) 10.770 11.495 ( -1.796 -9.706 0.000) 9.870 14.062 ( -2.350 7.576 0.000) 7.932 14.080 ( -1.187 7.223 0.000) 7.319 15.207 ( -4.221 5.549 0.000) 6.972 15.479 ( -1.277 -1.792 0.000) 2.200 15.895 ( 2.896 -2.707 0.000) 3.964 16.058 ( 3.999 -8.315 0.000) 9.227 ======================= Grid point 49 (21/81) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.642 ( 7.578 13.126 0.000) 15.157 2.812 ( 8.784 15.214 0.000) 17.568 2.871 ( 13.773 23.856 0.000) 27.546 3.124 ( 4.073 7.054 0.000) 8.146 3.399 ( 4.195 7.265 0.000) 8.389 3.625 ( 4.356 7.545 0.000) 8.712 3.864 ( 6.889 11.932 0.000) 13.778 4.389 ( 7.556 13.088 0.000) 15.113 5.002 ( 7.204 12.477 0.000) 14.407 5.230 ( 3.921 6.792 0.000) 7.843 5.243 ( 3.121 5.406 0.000) 6.242 5.430 ( 7.010 12.141 0.000) 14.019 6.684 ( 4.359 7.549 0.000) 8.717 6.703 ( 4.135 7.162 0.000) 8.270 7.317 ( 3.495 6.054 0.000) 6.991 7.392 ( 2.901 5.025 0.000) 5.803 7.545 ( 1.170 2.026 0.000) 2.340 7.556 ( 0.190 0.330 0.000) 0.380 10.755 ( -3.335 -5.777 0.000) 6.671 10.841 ( -6.529 -11.309 0.000) 13.058 10.905 ( -5.968 -10.337 0.000) 11.936 11.089 ( -7.928 -13.732 0.000) 15.856 11.898 ( -8.955 -15.511 0.000) 17.911 12.070 ( -10.237 -17.731 0.000) 20.474 13.828 ( 4.457 7.719 0.000) 8.913 13.901 ( 3.483 6.032 0.000) 6.965 15.472 ( 0.328 0.569 0.000) 0.657 15.559 ( 3.566 6.176 0.000) 7.131 15.873 ( -3.377 -5.850 0.000) 6.755 15.912 ( -1.837 -3.182 0.000) 3.675 ======================= Grid point 50 (22/81) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 6.768 10.651 0.000) 12.619 3.092 ( 4.390 14.860 0.000) 15.495 3.269 ( 3.800 7.536 0.000) 8.440 3.313 ( 5.108 26.006 0.000) 26.503 3.508 ( 3.383 1.254 0.000) 3.608 3.743 ( 4.599 1.403 0.000) 4.808 4.087 ( 3.806 11.716 0.000) 12.318 4.565 ( -0.891 10.696 0.000) 10.733 5.224 ( 6.582 6.388 0.000) 9.172 5.357 ( 3.916 3.748 0.000) 5.421 5.409 ( 6.960 7.421 0.000) 10.174 5.649 ( 9.551 0.773 0.000) 9.582 6.832 ( 2.578 8.694 0.000) 9.068 6.847 ( 3.225 7.555 0.000) 8.214 7.419 ( 3.259 1.956 0.000) 3.801 7.522 ( 2.785 8.683 0.000) 9.118 7.549 ( 0.353 -2.522 0.000) 2.547 7.604 ( 3.159 1.948 0.000) 3.712 10.673 ( -3.586 -5.462 0.000) 6.534 10.675 ( -1.642 -3.947 0.000) 4.275 10.712 ( -4.166 -5.703 0.000) 7.062 10.819 ( -7.510 -9.017 0.000) 11.735 11.568 ( -9.601 -15.566 0.000) 18.289 11.721 ( -8.952 -16.101 0.000) 18.422 14.003 ( 4.749 9.134 0.000) 10.294 14.038 ( 3.393 7.896 0.000) 8.594 15.422 ( -6.546 4.916 0.000) 8.186 15.682 ( -9.720 -1.534 0.000) 9.840 15.703 ( 7.374 -1.014 0.000) 7.443 15.901 ( 4.788 -9.792 0.000) 10.900 ======================= Grid point 51 (23/81) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.098 ( 4.608 8.584 0.000) 9.742 3.249 ( -2.581 11.570 0.000) 11.854 3.402 ( 3.012 6.328 0.000) 7.009 3.528 ( -6.316 16.688 0.000) 17.843 3.561 ( 2.940 -1.318 0.000) 3.222 3.876 ( 5.138 7.437 0.000) 9.040 4.232 ( -0.538 10.416 0.000) 10.430 4.608 ( -8.626 15.281 0.000) 17.548 5.366 ( 4.654 1.501 0.000) 4.890 5.440 ( 2.994 0.117 0.000) 2.996 5.592 ( 8.349 -0.543 0.000) 8.367 5.781 ( 9.054 -7.533 0.000) 11.778 6.944 ( -0.666 9.060 0.000) 9.084 6.962 ( 0.568 7.552 0.000) 7.573 7.475 ( 2.920 -1.562 0.000) 3.312 7.523 ( 1.244 -4.832 0.000) 4.990 7.625 ( 0.778 4.389 0.000) 4.458 7.700 ( 2.348 5.562 0.000) 6.037 10.528 ( -5.259 -5.360 0.000) 7.509 10.555 ( -3.145 -4.326 0.000) 5.348 10.711 ( 3.396 0.038 0.000) 3.397 10.721 ( 0.486 0.320 0.000) 0.582 11.258 ( -7.391 -13.291 0.000) 15.208 11.435 ( -5.147 -13.511 0.000) 14.459 14.160 ( 1.794 8.685 0.000) 8.868 14.166 ( 0.696 8.702 0.000) 8.730 15.363 ( -5.971 5.885 0.000) 8.384 15.522 ( -5.816 -1.732 0.000) 6.068 15.792 ( 5.001 -3.113 0.000) 5.891 15.881 ( 4.705 -10.010 0.000) 11.061 ======================= Grid point 52 (24/81) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.210 ( -1.979 3.427 0.000) 3.957 3.257 ( -5.637 9.764 0.000) 11.275 3.493 ( -0.510 0.883 0.000) 1.019 3.514 ( -7.307 12.656 0.000) 14.613 3.583 ( 0.968 -1.677 0.000) 1.936 3.981 ( -5.627 9.746 0.000) 11.253 4.281 ( -4.839 8.381 0.000) 9.678 4.602 ( -10.232 17.722 0.000) 20.463 5.417 ( 0.993 -1.720 0.000) 1.986 5.466 ( 1.350 -2.339 0.000) 2.700 5.668 ( 4.181 -7.243 0.000) 8.363 5.822 ( 6.646 -11.511 0.000) 13.292 6.986 ( -4.559 7.897 0.000) 9.119 7.009 ( -3.545 6.141 0.000) 7.091 7.495 ( 2.017 -3.494 0.000) 4.035 7.505 ( 3.030 -5.247 0.000) 6.059 7.653 ( -1.038 1.798 0.000) 2.076 7.756 ( -2.576 4.462 0.000) 5.152 10.446 ( 0.774 -1.341 0.000) 1.548 10.503 ( 0.818 -1.416 0.000) 1.636 10.744 ( -0.941 1.629 0.000) 1.881 10.766 ( 0.864 -1.497 0.000) 1.728 11.096 ( 3.734 -6.468 0.000) 7.468 11.306 ( 4.794 -8.303 0.000) 9.587 14.221 ( -4.136 7.164 0.000) 8.272 14.224 ( -3.547 6.144 0.000) 7.095 15.339 ( -4.096 7.095 0.000) 8.192 15.458 ( -0.140 0.243 0.000) 0.281 15.820 ( 2.637 -4.568 0.000) 5.275 15.870 ( 5.508 -9.540 0.000) 11.016 ======================= Grid point 66 (25/81) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.098 ( 5.179 8.971 0.000) 10.359 3.361 ( 5.913 10.241 0.000) 11.826 3.395 ( 3.303 5.720 0.000) 6.605 3.505 ( -0.656 -1.137 0.000) 1.313 3.712 ( -1.278 -2.214 0.000) 2.557 3.856 ( 13.224 22.904 0.000) 26.447 4.296 ( 4.685 8.115 0.000) 9.371 4.790 ( 5.742 9.945 0.000) 11.484 5.327 ( 2.156 3.734 0.000) 4.312 5.412 ( 0.892 1.545 0.000) 1.784 5.516 ( 1.524 2.639 0.000) 3.047 5.620 ( -1.729 -2.994 0.000) 3.457 6.999 ( 4.032 6.984 0.000) 8.065 7.005 ( 4.432 7.676 0.000) 8.863 7.435 ( -0.215 -0.372 0.000) 0.430 7.482 ( -2.169 -3.756 0.000) 4.337 7.645 ( 1.357 2.351 0.000) 2.714 7.704 ( 4.425 7.664 0.000) 8.850 10.548 ( -4.232 -7.331 0.000) 8.465 10.561 ( -3.059 -5.299 0.000) 6.119 10.680 ( 0.643 1.114 0.000) 1.286 10.720 ( 0.340 0.589 0.000) 0.680 11.255 ( -8.207 -14.215 0.000) 16.414 11.409 ( -8.010 -13.873 0.000) 16.020 14.189 ( 4.748 8.224 0.000) 9.496 14.205 ( 4.497 7.789 0.000) 8.993 15.480 ( 0.578 1.001 0.000) 1.155 15.611 ( -3.233 -5.600 0.000) 6.467 15.700 ( 0.349 0.605 0.000) 0.699 15.739 ( -2.814 -4.873 0.000) 5.627 ======================= Grid point 67 (26/81) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( 2.632 6.814 0.000) 7.304 3.424 ( -4.765 2.929 0.000) 5.593 3.501 ( 2.276 4.240 0.000) 4.812 3.541 ( 3.309 1.069 0.000) 3.477 3.642 ( -3.034 -1.523 0.000) 3.395 4.233 ( 0.789 20.791 0.000) 20.806 4.411 ( -0.400 6.464 0.000) 6.477 4.931 ( -4.969 14.848 0.000) 15.658 5.382 ( 1.596 0.445 0.000) 1.657 5.424 ( 0.679 -1.356 0.000) 1.517 5.516 ( 2.106 -6.474 0.000) 6.808 5.575 ( 5.506 -11.243 0.000) 12.519 7.119 ( 0.075 7.541 0.000) 7.541 7.130 ( -0.732 8.645 0.000) 8.676 7.407 ( 0.433 -5.902 0.000) 5.918 7.415 ( 1.268 -4.657 0.000) 4.827 7.681 ( 0.133 1.698 0.000) 1.703 7.823 ( 0.827 4.908 0.000) 4.977 10.426 ( -1.671 -3.940 0.000) 4.280 10.484 ( -0.871 -2.430 0.000) 2.581 10.737 ( 2.650 2.675 0.000) 3.765 10.787 ( 1.281 5.778 0.000) 5.919 11.008 ( -3.714 -10.580 0.000) 11.213 11.171 ( -2.255 -11.924 0.000) 12.136 14.315 ( 0.599 5.673 0.000) 5.705 14.331 ( 0.357 6.517 0.000) 6.527 15.485 ( -3.544 5.956 0.000) 6.930 15.501 ( -4.112 0.194 0.000) 4.116 15.685 ( 3.658 -8.534 0.000) 9.285 15.714 ( 3.102 -4.508 0.000) 5.472 ======================= Grid point 82 (27/81) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.378 ( -2.428 -4.206 0.000) 4.856 3.378 ( 2.428 4.206 0.000) 4.856 3.579 ( -0.000 -0.000 0.000) 0.000 3.582 ( -1.802 -3.121 0.000) 3.604 3.582 ( 1.802 3.121 0.000) 3.604 4.481 ( -0.000 -0.000 0.000) 0.000 4.496 ( -0.000 -0.000 0.000) 0.000 5.133 ( -0.000 -0.000 0.000) 0.000 5.396 ( -0.541 -0.938 0.000) 1.083 5.396 ( 0.541 0.938 0.000) 1.083 5.410 ( -0.744 -1.289 0.000) 1.489 5.410 ( 0.744 1.289 0.000) 1.489 7.266 ( -2.537 -4.394 0.000) 5.074 7.266 ( 2.537 4.394 0.000) 5.074 7.299 ( -2.532 -4.385 0.000) 5.064 7.299 ( 2.532 4.385 0.000) 5.064 7.699 ( -0.000 -0.000 0.000) 0.000 7.876 ( -0.000 -0.000 0.000) 0.000 10.383 ( -0.000 -0.000 0.000) 0.000 10.458 ( -0.000 -0.000 0.000) 0.000 10.830 ( -3.254 -5.636 0.000) 6.507 10.830 ( 3.254 5.636 0.000) 6.507 10.948 ( -4.750 -8.227 0.000) 9.499 10.948 ( 4.750 8.227 0.000) 9.499 14.376 ( -0.000 -0.000 0.000) 0.000 14.404 ( -0.000 -0.000 0.000) 0.000 15.547 ( -2.247 -3.891 0.000) 4.493 15.547 ( 2.247 3.891 0.000) 4.493 15.607 ( -2.852 -4.940 0.000) 5.704 15.607 ( 2.852 4.940 0.000) 5.704 ======================= Grid point 241 (28/81) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 0.000 29.395) 29.395 0.573 ( 0.000 0.000 29.395) 29.395 1.010 ( 0.000 -0.000 52.462) 52.462 1.534 ( -0.000 0.000 -18.023) 18.023 1.534 ( 0.000 0.000 -18.023) 18.023 2.781 ( 0.000 0.000 8.808) 8.808 2.781 ( -0.000 0.000 8.808) 8.808 2.866 ( 0.000 0.000 -41.317) 41.317 3.075 ( 0.000 -0.000 -4.457) 4.457 3.075 ( 0.000 0.000 -4.457) 4.457 4.818 ( 0.000 0.000 29.304) 29.304 5.720 ( 0.000 0.000 -13.664) 13.664 6.193 ( 0.000 0.000 0.188) 0.188 6.193 ( -0.000 -0.000 0.188) 0.188 6.202 ( 0.000 0.000 -0.188) 0.188 6.202 ( 0.000 0.000 -0.188) 0.188 9.829 ( 0.000 -0.000 1.996) 1.996 9.919 ( 0.000 0.000 -1.737) 1.737 11.837 ( -0.000 0.000 0.353) 0.353 11.837 ( -0.000 0.000 0.353) 0.353 11.854 ( -0.000 -0.000 -0.363) 0.363 11.854 ( 0.000 -0.000 -0.363) 0.363 13.661 ( -0.000 0.000 0.452) 0.452 13.661 ( 0.000 -0.000 0.452) 0.452 13.683 ( 0.000 -0.000 -0.442) 0.442 13.683 ( 0.000 -0.000 -0.442) 0.442 13.964 ( -0.000 0.000 0.200) 0.200 13.974 ( -0.000 0.000 -0.205) 0.205 16.309 ( -0.000 0.000 0.499) 0.499 16.333 ( 0.000 0.000 -0.494) 0.494 ======================= Grid point 242 (29/81) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 14.854 8.576 20.565) 26.779 0.808 ( 18.647 10.766 18.948) 28.682 1.456 ( 30.212 17.443 34.949) 49.381 1.589 ( 4.527 2.613 -16.278) 17.096 1.667 ( 10.524 6.076 -18.486) 22.123 2.708 ( 0.362 0.209 -6.730) 6.743 2.819 ( 3.171 1.831 8.135) 8.921 3.095 ( 1.747 1.009 -4.235) 4.691 3.172 ( 18.603 10.740 -20.228) 29.506 3.219 ( 11.738 6.777 -4.128) 14.169 4.834 ( 1.437 0.829 26.957) 27.008 5.670 ( -3.721 -2.149 -12.987) 13.679 6.208 ( 1.246 0.719 0.280) 1.466 6.221 ( 1.546 0.893 -0.283) 1.808 6.299 ( 8.434 4.869 1.421) 9.841 6.534 ( 18.962 10.948 -18.154) 28.442 8.532 ( -46.088 -26.609 42.744) 68.259 9.208 ( -43.295 -24.997 -5.212) 50.264 11.807 ( -3.957 -2.285 0.022) 4.569 11.808 ( -2.519 -1.455 -0.017) 2.909 12.288 ( 19.326 11.158 0.229) 22.316 12.442 ( -0.055 -0.032 -10.770) 10.770 13.452 ( -16.815 -9.708 2.392) 19.563 13.633 ( -2.628 -1.517 -9.663) 10.128 13.660 ( -0.014 -0.008 0.248) 0.249 13.672 ( -0.767 -0.443 -0.251) 0.920 14.159 ( 15.094 8.715 2.429) 17.598 14.194 ( 19.525 11.273 -0.120) 22.545 16.046 ( -9.667 -5.581 10.939) 15.629 16.240 ( -5.684 -3.282 -1.852) 6.820 ======================= Grid point 243 (30/81) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 18.046 10.419 11.697) 23.896 1.322 ( 22.533 13.010 10.018) 27.881 1.742 ( 8.084 4.667 -12.215) 15.374 1.990 ( 15.615 9.016 -19.410) 26.493 2.259 ( 35.391 20.433 18.240) 44.752 2.814 ( 8.081 4.666 2.030) 9.550 2.931 ( 6.080 3.510 6.475) 9.551 3.161 ( 3.835 2.214 -3.651) 5.739 3.600 ( 19.367 11.181 -3.135) 22.581 3.692 ( 24.149 13.943 -15.532) 31.919 4.890 ( 3.311 1.912 20.808) 21.157 5.551 ( -6.102 -3.523 -10.557) 12.692 6.254 ( 2.648 1.529 0.434) 3.088 6.275 ( 2.983 1.722 -0.444) 3.473 6.562 ( 12.832 7.408 3.553) 15.237 6.933 ( 14.308 8.261 -18.330) 24.677 7.856 ( -16.404 -9.471 20.101) 27.620 8.269 ( -32.674 -18.864 -3.956) 37.935 11.667 ( -7.689 -4.439 0.888) 8.923 11.710 ( -5.832 -3.367 -0.884) 6.792 12.046 ( -22.918 -13.232 7.826) 27.596 12.445 ( -9.206 -5.315 -11.214) 15.451 12.982 ( -17.906 -10.338 11.818) 23.815 13.440 ( -12.705 -7.335 -10.609) 18.105 13.655 ( -0.472 -0.272 0.211) 0.584 13.665 ( 0.538 0.310 -0.209) 0.655 14.565 ( 16.079 9.283 5.850) 19.466 14.763 ( 23.805 13.744 -3.377) 27.694 15.905 ( -4.021 -2.321 7.347) 8.691 16.177 ( 1.088 0.628 -4.696) 4.861 ======================= Grid point 244 (31/81) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 17.280 9.977 6.835) 21.091 1.840 ( 20.563 11.872 7.597) 24.930 1.963 ( 10.247 5.916 -8.014) 14.290 2.372 ( 15.674 9.049 -18.573) 25.933 3.037 ( 18.166 10.488 10.927) 23.652 3.103 ( 8.183 4.724 4.628) 10.521 3.120 ( 27.719 16.004 6.443) 32.649 3.279 ( 6.005 3.467 -2.926) 7.526 4.102 ( 22.063 12.738 -1.200) 25.504 4.285 ( 24.697 14.259 -12.106) 30.981 4.993 ( 5.287 3.053 13.121) 14.472 5.398 ( -6.105 -3.524 -6.359) 9.494 6.333 ( 3.885 2.243 0.610) 4.528 6.363 ( 4.289 2.476 -0.627) 4.992 6.878 ( 13.151 7.593 4.861) 15.945 7.223 ( 9.941 5.740 -11.753) 16.429 7.579 ( -9.543 -5.510 5.749) 12.429 7.702 ( -13.747 -7.937 -0.898) 15.900 11.446 ( -10.600 -6.120 1.595) 12.343 11.510 ( -20.631 -11.911 8.775) 25.387 11.525 ( -9.726 -5.616 -1.625) 11.348 11.955 ( -25.841 -14.920 -11.191) 31.869 12.681 ( -10.480 -6.051 10.378) 15.942 13.079 ( -16.844 -9.725 -7.726) 20.928 13.660 ( 1.021 0.590 0.654) 1.348 13.690 ( 1.631 0.942 -0.613) 1.981 14.872 ( 9.578 5.530 6.554) 12.856 15.215 ( 13.227 7.637 -9.439) 17.954 15.856 ( 0.271 0.157 11.377) 11.381 16.238 ( 2.789 1.610 -6.087) 6.887 ======================= Grid point 245 (32/81) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 14.851 8.574 4.209) 17.657 2.217 ( 10.774 6.220 -5.006) 13.410 2.294 ( 17.422 10.059 6.607) 21.175 2.717 ( 13.194 7.618 -14.361) 20.937 3.310 ( 8.945 5.164 3.227) 10.821 3.359 ( 12.248 7.071 15.218) 20.776 3.442 ( 7.453 4.303 -2.315) 8.912 3.807 ( 23.732 13.702 -6.629) 28.194 4.627 ( 21.698 12.527 2.183) 25.149 4.817 ( 18.484 10.672 -6.951) 22.447 5.129 ( 5.226 3.017 6.925) 9.185 5.332 ( 3.748 2.164 -2.888) 5.203 6.435 ( 4.601 2.656 0.828) 5.377 6.476 ( 5.060 2.921 -0.840) 5.903 7.168 ( 10.532 6.080 4.883) 13.104 7.320 ( -2.347 -1.355 2.249) 3.521 7.485 ( 4.194 2.422 -4.462) 6.585 7.558 ( -1.177 -0.679 -3.702) 3.943 11.096 ( -13.805 -7.970 5.845) 16.979 11.175 ( -11.865 -6.850 1.594) 13.793 11.253 ( -12.789 -7.384 -1.623) 14.856 11.382 ( -20.803 -12.011 -6.243) 24.820 12.404 ( -13.015 -7.514 5.701) 16.073 12.660 ( -18.008 -10.397 -5.130) 21.417 13.706 ( 2.837 1.638 0.757) 3.362 13.742 ( 2.606 1.505 -0.715) 3.093 15.034 ( 4.375 2.526 5.859) 7.736 15.402 ( 3.524 2.035 -12.364) 13.016 15.909 ( 3.403 1.965 12.980) 13.562 16.283 ( 0.801 0.462 -5.451) 5.529 ======================= Grid point 246 (33/81) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 11.334 6.544 2.920) 13.409 2.462 ( 9.446 5.453 -3.369) 11.415 2.670 ( 14.099 8.140 5.908) 17.319 3.006 ( 11.240 6.489 -9.659) 16.178 3.517 ( 8.133 4.696 2.440) 9.703 3.596 ( 7.042 4.066 12.619) 15.012 3.622 ( 7.411 4.279 -1.956) 8.778 4.143 ( 3.949 2.280 -13.142) 13.911 5.098 ( 14.397 8.312 4.488) 17.219 5.162 ( 14.353 8.287 -0.561) 16.583 5.289 ( 10.584 6.111 6.313) 13.756 5.605 ( 15.422 8.904 -5.630) 18.677 6.545 ( 4.449 2.568 1.054) 5.244 6.596 ( 4.854 2.803 -1.048) 5.703 7.282 ( 2.081 1.202 2.293) 3.321 7.411 ( 7.087 4.092 3.880) 9.057 7.529 ( 1.404 0.811 -4.545) 4.826 7.637 ( 4.682 2.703 -1.702) 5.668 10.857 ( -6.267 -3.618 2.786) 7.754 10.898 ( -10.924 -6.307 0.759) 12.637 10.935 ( -13.298 -7.678 -0.759) 15.374 10.993 ( -11.669 -6.737 -2.881) 13.779 12.065 ( -15.091 -8.713 3.545) 17.782 12.235 ( -17.301 -9.989 -3.501) 20.282 13.788 ( 3.820 2.206 0.423) 4.431 13.809 ( 2.831 1.634 -0.416) 3.295 15.099 ( 1.430 0.826 5.237) 5.491 15.435 ( 0.033 0.019 -10.700) 10.700 15.983 ( 2.449 1.414 9.978) 10.371 16.278 ( -1.063 -0.613 -4.224) 4.399 ======================= Grid point 247 (34/81) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( 7.077 4.086 2.402) 8.517 2.654 ( 6.407 3.699 -2.680) 7.869 2.963 ( 10.267 5.928 5.674) 13.143 3.259 ( 9.986 5.765 -7.274) 13.633 3.686 ( 5.754 3.322 2.120) 6.974 3.692 ( 1.372 0.792 8.180) 8.332 3.780 ( 5.534 3.195 -1.819) 6.645 4.081 ( -6.781 -3.915 -9.212) 12.091 5.351 ( 8.437 4.871 2.348) 10.021 5.423 ( 7.499 4.329 -0.934) 8.709 5.650 ( 15.545 8.975 6.829) 19.205 5.943 ( 11.689 6.749 -5.219) 14.472 6.639 ( 3.254 1.879 1.235) 3.955 6.698 ( 3.523 2.034 -1.203) 4.242 7.365 ( 4.313 2.490 -0.245) 4.986 7.507 ( 1.480 0.855 -4.963) 5.249 7.611 ( 4.585 2.647 4.192) 6.752 7.724 ( 2.491 1.438 1.056) 3.064 10.647 ( -10.220 -5.900 0.497) 11.811 10.672 ( -7.734 -4.465 -0.508) 8.945 10.790 ( 0.286 0.165 0.614) 0.697 10.818 ( -3.502 -2.022 -0.533) 4.078 11.705 ( -14.485 -8.363 3.028) 16.998 11.854 ( -14.066 -8.121 -3.123) 16.539 13.870 ( 2.152 1.243 0.133) 2.489 13.876 ( 3.266 1.886 -0.128) 3.773 15.116 ( 0.250 0.145 4.884) 4.892 15.425 ( -0.646 -0.373 -9.152) 9.183 16.023 ( 0.974 0.562 7.287) 7.373 16.243 ( -1.578 -0.911 -3.095) 3.592 ======================= Grid point 248 (35/81) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( 2.403 1.387 2.248) 3.571 2.759 ( 2.257 1.303 -2.466) 3.588 3.143 ( 4.256 2.457 6.106) 7.838 3.466 ( 6.269 3.619 -7.687) 10.559 3.693 ( -0.378 -0.218 4.665) 4.685 3.781 ( 2.092 1.208 2.039) 3.161 3.873 ( 2.063 1.191 -1.793) 2.981 3.905 ( -6.118 -3.532 -4.691) 8.481 5.491 ( 3.047 1.759 1.548) 3.844 5.546 ( 2.697 1.557 -0.461) 3.148 5.918 ( 6.069 3.504 4.833) 8.513 6.133 ( 4.051 2.339 -3.871) 6.071 6.693 ( 1.197 0.691 1.336) 1.922 6.757 ( 1.291 0.745 -1.284) 1.967 7.458 ( 2.934 1.694 -3.127) 4.610 7.518 ( -0.449 -0.259 -5.213) 5.239 7.696 ( 2.141 1.236 5.444) 5.979 7.757 ( 0.439 0.253 2.627) 2.676 10.474 ( -3.860 -2.229 1.402) 4.673 10.543 ( -2.802 -1.618 -1.452) 3.546 10.789 ( 0.202 0.116 1.113) 1.137 10.842 ( 2.703 1.561 -0.990) 3.274 11.421 ( -7.741 -4.469 3.748) 9.693 11.602 ( -6.090 -3.516 -3.694) 7.944 13.906 ( 0.799 0.462 0.565) 1.082 13.932 ( 1.281 0.740 -0.532) 1.572 15.118 ( -0.003 -0.002 4.717) 4.717 15.412 ( -0.315 -0.182 -8.404) 8.412 16.035 ( 0.207 0.120 5.889) 5.894 16.213 ( -0.717 -0.414 -2.430) 2.568 ======================= Grid point 257 (36/81) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 11.027 19.099 13.272) 25.740 1.173 ( 12.850 22.257 11.163) 28.020 1.700 ( 4.562 7.902 -13.249) 16.087 1.887 ( 8.307 14.387 -19.300) 25.465 2.028 ( 19.844 34.371 22.463) 45.604 2.765 ( 3.499 6.061 -0.769) 7.041 2.901 ( 3.404 5.896 6.940) 9.722 3.144 ( 2.145 3.715 -3.817) 5.743 3.476 ( 10.081 17.462 -3.405) 20.448 3.537 ( 13.215 22.889 -16.779) 31.306 4.870 ( 1.583 2.742 22.711) 22.930 5.588 ( -3.265 -5.655 -11.403) 13.140 6.244 ( 1.479 2.562 0.213) 2.966 6.257 ( 1.554 2.691 -0.292) 3.121 6.480 ( 6.883 11.921 3.086) 14.107 6.837 ( 8.950 15.501 -19.574) 26.524 7.976 ( -12.220 -21.166 25.875) 35.593 8.490 ( -21.364 -37.004 -4.798) 42.997 11.713 ( -3.901 -6.756 0.742) 7.836 11.747 ( -2.643 -4.578 -0.674) 5.329 12.201 ( -12.078 -20.920 5.387) 24.750 12.472 ( 0.081 0.140 -6.668) 6.670 13.120 ( -12.165 -21.070 7.094) 25.343 13.446 ( -6.904 -11.959 -7.492) 15.710 13.647 ( -0.783 -1.356 0.331) 1.600 13.691 ( -0.138 -0.239 -2.845) 2.858 14.531 ( 12.039 20.852 3.159) 24.284 14.559 ( 13.589 23.537 0.519) 27.183 15.987 ( -0.151 -0.262 4.395) 4.405 16.123 ( -3.163 -5.478 -1.929) 6.613 ======================= Grid point 258 (37/81) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 12.600 19.525 7.632) 24.458 1.656 ( 16.548 18.263 7.719) 25.826 1.902 ( 6.987 10.628 -8.999) 15.581 2.225 ( 12.549 13.091 -19.319) 26.497 2.780 ( 26.054 28.044 10.498) 39.692 2.957 ( 8.884 9.148 8.817) 15.503 3.058 ( 5.800 8.875 5.149) 11.786 3.247 ( 3.737 6.084 -3.097) 7.783 3.906 ( 16.558 17.870 -1.972) 24.441 4.065 ( 19.176 21.205 -13.562) 31.643 4.950 ( 3.492 3.886 15.813) 16.654 5.449 ( -4.997 -6.043 -7.968) 11.179 6.312 ( 2.403 3.954 0.324) 4.638 6.331 ( 2.983 3.727 -0.448) 4.795 6.760 ( 10.249 11.137 4.635) 15.829 7.130 ( 8.842 9.958 -14.394) 19.610 7.665 ( -7.407 -8.017 9.400) 14.405 7.842 ( -16.367 -19.946 -1.354) 25.837 11.526 ( -7.825 -9.679 2.189) 12.638 11.609 ( -6.536 -6.648 -1.578) 9.455 11.717 ( -16.997 -17.015 8.482) 25.502 12.186 ( -18.564 -19.466 -13.387) 30.046 12.756 ( -8.312 -11.072 12.149) 18.420 13.154 ( -8.928 -17.142 -7.018) 20.563 13.634 ( 0.935 -0.932 0.900) 1.598 13.688 ( 0.093 1.049 -1.553) 1.876 14.875 ( 4.663 17.932 5.066) 19.208 15.058 ( 16.516 13.372 -2.885) 21.445 15.929 ( -6.784 3.562 4.461) 8.867 16.126 ( 7.304 -4.778 -3.746) 9.498 ======================= Grid point 259 (38/81) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 10.830 19.236 4.185) 22.469 2.113 ( 14.738 13.595 4.862) 20.632 2.161 ( 8.811 13.403 -3.673) 16.454 2.575 ( 12.517 10.291 -16.355) 23.023 3.228 ( 10.732 9.262 14.080) 19.980 3.248 ( 7.325 9.233 3.914) 12.419 3.402 ( 5.089 8.451 -1.928) 10.052 3.537 ( 24.777 21.299 -1.035) 32.690 4.405 ( 18.939 16.104 0.616) 24.868 4.617 ( 18.953 17.155 -10.100) 27.487 5.074 ( 5.123 4.705 8.804) 11.220 5.316 ( -2.317 -3.896 -3.440) 5.691 6.409 ( 3.114 5.054 0.533) 5.961 6.437 ( 3.861 4.733 -0.624) 6.140 7.051 ( 10.342 8.707 5.218) 14.491 7.339 ( 3.184 4.474 -5.970) 8.112 7.465 ( -4.059 -4.040 0.736) 5.774 7.563 ( -2.300 -5.046 -1.489) 5.742 11.215 ( -11.867 -13.503 5.611) 18.832 11.326 ( -12.633 -7.950 3.184) 15.262 11.373 ( -10.508 -9.732 -2.016) 14.463 11.615 ( -20.530 -16.617 -7.940) 27.580 12.502 ( -8.920 -10.997 6.967) 15.781 12.785 ( -12.123 -17.107 -5.305) 21.628 13.667 ( 2.824 0.798 1.096) 3.132 13.722 ( 1.806 2.068 -1.218) 3.003 15.071 ( 0.180 12.189 5.291) 13.289 15.374 ( 6.682 7.241 -9.005) 13.348 15.883 ( -0.773 1.491 9.954) 10.095 16.201 ( 5.757 -4.646 -4.894) 8.870 ======================= Grid point 260 (39/81) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 7.437 18.284 2.157) 19.856 2.411 ( 7.208 12.207 -2.812) 14.452 2.527 ( 13.201 12.300 5.593) 18.890 2.878 ( 11.038 7.868 -11.291) 17.642 3.464 ( 6.475 9.205 2.777) 11.592 3.487 ( 8.560 5.214 10.686) 14.651 3.600 ( 5.493 10.624 1.511) 12.055 4.058 ( 12.406 10.221 -11.292) 19.644 4.899 ( 18.714 13.257 4.278) 23.330 5.031 ( 10.946 9.754 -2.643) 14.898 5.196 ( 5.304 3.685 5.118) 8.241 5.416 ( 13.391 5.629 -3.884) 15.036 6.522 ( 3.142 5.681 0.780) 6.538 6.561 ( 3.957 5.295 -0.810) 6.660 7.269 ( 3.363 3.050 3.011) 5.448 7.339 ( 3.898 4.022 4.814) 7.385 7.508 ( 1.227 -0.494 -5.173) 5.339 7.568 ( 5.371 1.877 -3.051) 6.456 10.921 ( -7.582 -8.210 3.464) 11.700 11.032 ( -11.563 -7.841 1.105) 14.015 11.055 ( -11.235 -10.880 -1.171) 15.684 11.166 ( -15.536 -8.759 -3.713) 18.217 12.196 ( -11.676 -12.269 4.075) 17.420 12.382 ( -13.725 -15.639 -3.683) 21.131 13.748 ( 3.877 2.964 0.847) 4.953 13.790 ( 2.466 3.318 -0.885) 4.227 15.149 ( -2.350 7.659 4.867) 9.374 15.469 ( -1.217 3.905 -10.874) 11.618 15.922 ( 3.874 -0.959 10.864) 11.574 16.228 ( 3.136 -5.335 -4.350) 7.565 ======================= Grid point 261 (40/81) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( 3.062 16.522 1.073) 16.837 2.640 ( 4.395 11.433 -2.084) 12.425 2.853 ( 10.498 9.557 5.588) 15.257 3.139 ( 10.012 6.309 -7.438) 13.978 3.640 ( 4.712 1.402 7.781) 9.203 3.658 ( 4.796 8.054 1.669) 9.521 3.784 ( 2.799 9.961 1.222) 10.418 4.170 ( -4.192 1.427 -11.419) 12.248 5.242 ( 9.461 6.024 3.453) 11.735 5.321 ( 9.570 6.032 -1.286) 11.386 5.443 ( 16.377 8.152 7.315) 19.702 5.761 ( 15.320 5.667 -5.585) 17.263 6.631 ( 2.217 5.638 1.006) 6.141 6.679 ( 2.955 5.192 -0.985) 6.055 7.335 ( 2.755 3.868 0.748) 4.808 7.482 ( 3.582 2.707 -0.687) 4.542 7.548 ( 4.188 1.167 0.109) 4.349 7.674 ( 4.163 0.789 -0.085) 4.238 10.764 ( -7.788 -6.720 0.034) 10.286 10.772 ( -7.965 -5.387 -0.127) 9.616 10.794 ( -5.199 -4.307 1.624) 6.944 10.870 ( -7.753 -5.610 -1.657) 9.712 11.844 ( -12.879 -12.348 2.995) 18.092 11.987 ( -13.021 -13.435 -2.933) 18.938 13.855 ( 3.282 4.604 0.274) 5.661 13.869 ( 1.669 4.429 -0.323) 4.744 15.162 ( -2.914 4.690 4.523) 7.138 15.455 ( -2.566 1.422 -9.113) 9.573 15.975 ( 3.482 -2.020 7.973) 8.932 16.211 ( 1.496 -5.531 -3.312) 6.618 ======================= Grid point 262 (41/81) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( -1.712 14.062 0.664) 14.182 2.793 ( 0.485 9.486 -1.832) 9.674 3.090 ( 6.287 6.343 5.975) 10.745 3.362 ( 8.418 4.069 -5.920) 11.066 3.686 ( 0.759 -0.786 5.718) 5.821 3.795 ( 2.414 5.800 0.509) 6.303 3.904 ( 0.051 8.152 -0.616) 8.176 4.040 ( -9.986 1.691 -6.419) 11.991 5.430 ( 6.013 2.578 1.826) 6.792 5.490 ( 5.352 2.002 -0.538) 5.739 5.787 ( 12.387 3.896 5.304) 14.027 6.025 ( 9.703 0.944 -4.344) 10.673 6.710 ( 0.346 4.885 1.160) 5.033 6.765 ( 0.910 4.385 -1.122) 4.617 7.433 ( 2.948 3.798 -1.894) 5.168 7.526 ( 0.293 1.044 -5.284) 5.394 7.649 ( 4.237 1.091 5.057) 6.687 7.730 ( 2.117 -0.776 2.057) 3.052 10.547 ( -7.415 -3.762 0.828) 8.356 10.590 ( -5.277 -3.415 -0.978) 6.361 10.775 ( 0.024 -1.909 0.402) 1.951 10.791 ( 3.359 -0.174 -0.196) 3.369 11.510 ( -10.264 -10.154 3.197) 14.788 11.666 ( -8.502 -9.772 -3.218) 13.346 13.932 ( -0.226 4.857 0.263) 4.869 13.946 ( 0.950 5.001 -0.302) 5.100 15.153 ( -2.367 3.143 4.320) 5.843 15.424 ( -1.457 0.017 -7.781) 7.916 16.003 ( 2.214 -2.293 5.777) 6.598 16.179 ( 1.382 -5.042 -2.441) 5.770 ======================= Grid point 263 (42/81) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( -6.534 11.317 0.597) 13.081 2.847 ( -4.015 6.954 -1.797) 8.229 3.185 ( -1.002 1.735 6.483) 6.785 3.476 ( 1.087 -1.883 -5.848) 6.240 3.683 ( 0.376 -0.652 4.227) 4.293 3.859 ( 0.236 -0.408 -3.595) 3.625 3.924 ( -6.411 11.104 -0.541) 12.834 3.949 ( -3.418 5.921 -0.985) 6.907 5.498 ( 0.595 -1.030 1.448) 1.874 5.549 ( 0.698 -1.209 -0.367) 1.443 5.924 ( 1.748 -3.028 4.258) 5.510 6.117 ( 2.276 -3.943 -3.522) 5.756 6.739 ( -2.079 3.601 1.215) 4.332 6.796 ( -1.737 3.009 -1.178) 3.668 7.490 ( -0.538 0.932 -3.500) 3.662 7.527 ( -0.733 1.270 -4.760) 4.981 7.698 ( 0.557 -0.965 5.029) 5.151 7.740 ( 0.959 -1.661 2.988) 3.551 10.458 ( -0.310 0.537 1.285) 1.427 10.524 ( 0.156 -0.270 -1.492) 1.524 10.776 ( 0.733 -1.270 1.396) 2.025 10.842 ( 0.950 -1.646 -1.308) 2.307 11.342 ( 1.675 -2.901 3.990) 5.210 11.529 ( 1.971 -3.415 -3.743) 5.436 13.956 ( -2.436 4.220 0.518) 4.900 13.982 ( -2.236 3.873 -0.544) 4.505 15.148 ( -1.652 2.861 4.249) 5.383 15.410 ( -0.013 0.022 -7.341) 7.341 16.010 ( 1.434 -2.483 5.022) 5.783 16.165 ( 2.439 -4.225 -2.108) 5.315 ======================= Grid point 274 (43/81) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 12.445 21.556 3.905) 25.195 2.042 ( 10.626 18.404 5.688) 21.999 2.164 ( 8.293 14.364 -4.729) 17.247 2.509 ( 8.063 13.965 -17.207) 23.582 3.178 ( 6.835 11.839 13.870) 19.474 3.226 ( 6.924 11.992 3.929) 14.394 3.406 ( 5.296 9.173 -1.800) 10.745 3.421 ( 15.985 27.687 1.453) 32.003 4.313 ( 12.082 20.927 0.108) 24.165 4.530 ( 13.208 22.876 -11.278) 28.722 5.051 ( 3.437 5.953 9.630) 11.832 5.319 ( -3.453 -5.981 -3.891) 7.927 6.411 ( 3.184 5.515 0.248) 6.373 6.428 ( 3.215 5.568 -0.448) 6.445 7.000 ( 6.718 11.637 5.348) 14.462 7.324 ( 4.951 8.575 -9.417) 13.664 7.507 ( -6.598 -11.427 1.328) 13.262 7.541 ( -2.488 -4.309 1.137) 5.104 11.251 ( -9.048 -15.672 5.290) 18.853 11.409 ( -7.483 -12.961 4.164) 15.534 11.417 ( -7.189 -12.453 -2.463) 14.588 11.724 ( -13.040 -22.585 -8.847) 27.539 12.519 ( -7.064 -12.236 7.346) 15.924 12.790 ( -10.318 -17.871 -4.621) 21.147 13.641 ( 1.093 1.893 1.426) 2.610 13.717 ( 1.210 2.095 -1.768) 2.996 15.206 ( 6.775 11.735 2.663) 13.809 15.289 ( 5.741 9.944 -0.898) 11.517 16.005 ( -0.866 -1.501 0.037) 1.733 16.016 ( -0.417 -0.723 -0.420) 0.934 ======================= Grid point 275 (44/81) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 8.367 21.427 1.178) 23.033 2.402 ( 10.508 15.614 2.449) 18.979 2.483 ( 8.963 16.710 0.403) 18.966 2.788 ( 8.975 10.181 -12.739) 18.614 3.410 ( 6.890 7.817 12.224) 16.062 3.455 ( 6.279 10.139 2.344) 12.153 3.623 ( 6.054 12.620 1.526) 14.080 3.953 ( 14.331 18.328 -7.320) 24.390 4.750 ( 14.490 16.854 3.345) 22.477 4.963 ( 11.116 15.537 -6.907) 20.315 5.181 ( 1.547 5.044 3.952) 6.592 5.265 ( 6.340 0.271 -0.502) 6.366 6.535 ( 3.273 6.926 0.360) 7.669 6.555 ( 3.780 6.557 -0.479) 7.584 7.220 ( 6.251 7.112 4.854) 10.641 7.363 ( -2.108 0.503 2.509) 3.316 7.478 ( 2.714 1.896 -5.337) 6.281 7.499 ( 2.692 0.202 -2.659) 3.789 10.956 ( -7.391 -11.078 3.648) 13.808 11.104 ( -10.113 -14.780 -2.484) 18.081 11.143 ( -9.263 -10.049 2.713) 13.933 11.318 ( -12.487 -12.589 -4.645) 18.330 12.240 ( -8.982 -14.084 4.260) 17.239 12.417 ( -10.622 -18.066 -3.207) 21.201 13.715 ( 3.566 4.136 1.323) 5.619 13.782 ( 2.579 3.971 -1.468) 4.957 15.321 ( -4.768 11.176 2.819) 12.473 15.487 ( 6.332 3.261 -4.598) 8.478 15.902 ( -4.704 0.334 4.899) 6.800 16.068 ( 6.394 -7.785 -2.538) 10.390 ======================= Grid point 276 (45/81) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( 6.245 14.354 0.711) 15.669 2.731 ( 3.630 20.874 -1.594) 21.247 2.812 ( 8.256 16.304 3.611) 18.629 3.041 ( 8.989 7.989 -7.823) 14.346 3.573 ( 4.938 3.125 8.664) 10.450 3.653 ( 5.261 7.558 1.058) 9.269 3.853 ( 3.765 13.408 3.238) 14.298 4.246 ( 2.133 9.068 -11.609) 14.884 5.144 ( 10.945 9.616 5.937) 15.732 5.225 ( 8.263 9.217 -0.576) 12.392 5.285 ( 7.940 4.785 3.421) 9.881 5.536 ( 15.114 5.227 -4.888) 16.723 6.663 ( 2.384 7.813 0.553) 8.188 6.690 ( 3.200 7.097 -0.537) 7.804 7.334 ( 2.317 3.801 0.922) 4.546 7.443 ( 4.592 5.327 4.469) 8.333 7.498 ( 1.933 -0.140 -4.489) 4.890 7.603 ( 4.432 1.302 -0.925) 4.711 10.773 ( -3.209 -5.893 1.312) 6.837 10.823 ( -6.485 -9.365 -0.843) 11.422 10.880 ( -9.168 -8.067 1.727) 12.334 10.987 ( -11.932 -9.004 -2.687) 15.188 11.912 ( -10.651 -14.894 2.936) 18.545 12.042 ( -10.869 -16.758 -2.493) 20.129 13.844 ( 4.323 6.419 0.776) 7.778 13.885 ( 2.851 5.918 -0.906) 6.631 15.313 ( -6.279 7.525 3.279) 10.335 15.542 ( -3.264 2.930 -8.160) 9.264 15.873 ( 3.195 -3.478 7.786) 9.107 16.080 ( 4.597 -8.607 -2.718) 10.129 ======================= Grid point 277 (46/81) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( 2.604 12.845 -0.051) 13.107 2.949 ( -1.283 17.400 -2.708) 17.656 3.088 ( 3.954 15.011 4.723) 16.225 3.271 ( 7.756 6.897 -4.467) 11.299 3.651 ( 2.310 -0.205 6.450) 6.855 3.790 ( 3.594 3.359 -0.758) 4.977 4.020 ( -0.190 12.561 2.295) 12.771 4.269 ( -7.986 9.558 -7.948) 14.775 5.344 ( 6.574 3.650 2.752) 8.008 5.411 ( 5.691 2.879 -0.477) 6.396 5.582 ( 14.433 4.478 4.894) 15.884 5.822 ( 12.818 -0.056 -4.537) 13.598 6.772 ( 0.453 7.881 0.730) 7.927 6.806 ( 1.364 6.978 -0.665) 7.141 7.426 ( 2.825 4.061 -1.147) 5.078 7.521 ( 1.438 0.778 -4.699) 4.975 7.582 ( 4.547 2.572 4.837) 7.119 7.676 ( 3.030 -0.103 1.090) 3.222 10.636 ( -6.755 -5.384 0.144) 8.639 10.659 ( -7.367 -5.485 -0.151) 9.186 10.731 ( 1.769 -2.133 0.454) 2.808 10.764 ( -2.961 -4.264 -0.759) 5.247 11.570 ( -10.248 -13.826 2.783) 17.433 11.699 ( -9.020 -14.180 -2.547) 16.997 13.984 ( 2.561 7.753 0.109) 8.166 13.993 ( 1.132 7.410 -0.254) 7.501 15.270 ( -5.577 5.431 3.236) 8.430 15.480 ( -4.594 0.825 -6.339) 7.872 15.909 ( 4.404 -4.099 5.190) 7.945 16.063 ( 3.633 -8.482 -2.065) 9.456 ======================= Grid point 278 (47/81) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.018 ( -2.812 11.855 -0.674) 12.203 3.048 ( -5.312 13.400 -2.942) 14.712 3.248 ( -1.382 10.806 6.328) 12.599 3.433 ( 3.538 2.999 -3.190) 5.629 3.665 ( 0.639 -1.210 4.663) 4.860 3.848 ( 0.925 0.443 -3.535) 3.681 4.106 ( -3.865 11.086 1.509) 11.837 4.220 ( -10.312 14.435 -3.553) 18.092 5.454 ( 3.345 -0.191 1.514) 3.677 5.503 ( 3.066 -0.688 -0.251) 3.152 5.801 ( 8.144 -2.598 3.645) 9.293 5.976 ( 7.574 -5.674 -3.336) 10.035 6.835 ( -2.225 7.033 0.831) 7.423 6.874 ( -1.468 6.037 -0.816) 6.267 7.496 ( 1.363 1.572 -2.148) 2.990 7.543 ( 0.631 -0.171 -3.976) 4.029 7.665 ( 2.310 0.729 4.021) 4.694 7.709 ( 0.868 -0.200 2.064) 2.249 10.488 ( -3.640 -2.132 0.722) 4.280 10.530 ( -2.293 -2.380 -1.104) 3.484 10.744 ( 1.389 -0.927 0.820) 1.860 10.782 ( 3.889 -0.783 -0.731) 4.034 11.303 ( -4.236 -9.517 3.498) 10.989 11.463 ( -2.199 -9.570 -3.169) 10.318 14.064 ( -2.163 7.504 0.198) 7.812 14.077 ( -1.343 7.251 -0.336) 7.382 15.237 ( -3.870 4.857 3.079) 6.932 15.423 ( -1.829 0.023 -5.034) 5.356 15.934 ( 3.151 -4.232 3.440) 6.299 16.044 ( 3.891 -7.843 -1.515) 8.885 ======================= Grid point 290 (48/81) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 7.489 12.971 3.166) 15.309 2.827 ( 9.311 16.127 1.605) 18.691 2.843 ( 12.325 21.348 -3.113) 24.846 2.996 ( 5.964 10.330 -8.396) 14.587 3.543 ( 2.880 4.988 9.208) 10.861 3.637 ( 3.998 6.925 1.007) 8.059 3.895 ( 7.469 12.937 4.078) 15.484 4.274 ( 7.186 12.446 -10.502) 17.800 5.082 ( 8.465 14.662 6.623) 18.180 5.219 ( 5.052 8.750 -1.134) 10.167 5.251 ( 2.351 4.072 1.162) 4.843 5.395 ( 6.006 10.402 -3.589) 12.536 6.686 ( 4.352 7.538 0.278) 8.709 6.700 ( 4.200 7.275 -0.269) 8.404 7.329 ( 2.323 4.024 1.725) 4.956 7.437 ( 3.383 5.859 3.929) 7.823 7.478 ( 0.258 0.448 -4.671) 4.699 7.564 ( 1.899 3.289 -1.084) 3.949 10.771 ( -3.809 -6.598 1.496) 7.764 10.831 ( -6.099 -10.564 -1.049) 12.243 10.925 ( -6.259 -10.840 2.090) 12.691 11.055 ( -7.594 -13.153 -3.274) 15.537 11.928 ( -9.190 -15.918 2.875) 18.604 12.049 ( -10.081 -17.461 -2.170) 20.278 13.837 ( 4.307 7.460 0.988) 8.670 13.889 ( 3.622 6.274 -1.147) 7.335 15.479 ( 0.589 1.020 0.787) 1.416 15.539 ( 2.729 4.726 -1.827) 5.755 15.888 ( -2.829 -4.899 1.226) 5.789 15.913 ( -1.884 -3.262 0.034) 3.767 ======================= Grid point 291 (49/81) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( 6.191 10.729 2.637) 12.664 3.101 ( 2.199 14.855 -1.540) 15.096 3.176 ( 7.623 10.710 -3.767) 13.675 3.282 ( 6.266 20.897 -2.877) 22.006 3.616 ( 1.696 1.412 7.155) 7.488 3.740 ( 3.657 0.933 -0.430) 3.798 4.133 ( 3.618 13.247 5.025) 14.623 4.466 ( 0.325 12.219 -8.969) 15.161 5.293 ( 4.013 5.202 5.342) 8.468 5.363 ( 3.743 3.826 0.413) 5.368 5.415 ( 8.906 7.037 1.387) 11.434 5.608 ( 9.730 1.396 -4.221) 10.697 6.835 ( 2.674 8.564 0.279) 8.976 6.846 ( 3.126 7.757 -0.133) 8.364 7.409 ( 2.567 2.679 -0.172) 3.714 7.494 ( 1.049 -0.485 -3.859) 4.028 7.564 ( 3.171 6.401 3.245) 7.846 7.628 ( 2.797 1.450 0.832) 3.259 10.671 ( -3.512 -4.625 0.300) 5.815 10.690 ( -0.316 -3.116 0.494) 3.171 10.713 ( -6.015 -7.747 0.633) 9.829 10.796 ( -6.958 -8.801 -2.165) 11.426 11.594 ( -9.553 -15.575 2.551) 18.449 11.702 ( -9.089 -15.962 -1.965) 18.473 14.007 ( 4.550 8.948 0.418) 10.047 14.032 ( 3.593 8.075 -0.600) 8.859 15.440 ( -6.051 4.427 1.920) 7.740 15.585 ( -3.642 1.149 -5.353) 6.575 15.792 ( 1.372 -4.057 4.483) 6.200 15.893 ( 4.188 -8.966 -0.959) 9.942 ======================= Grid point 292 (50/81) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.110 ( 3.656 8.726 1.399) 9.564 3.228 ( -2.070 10.198 -3.039) 10.841 3.388 ( 3.803 9.362 1.213) 10.177 3.508 ( -3.079 15.283 -1.948) 15.712 3.637 ( 0.530 -0.715 5.507) 5.578 3.827 ( 3.971 3.271 -4.326) 6.722 4.290 ( -1.541 13.456 5.499) 14.618 4.548 ( -7.148 15.987 -5.730) 18.426 5.392 ( 3.443 1.098 2.195) 4.228 5.443 ( 2.834 0.299 0.036) 2.849 5.612 ( 9.067 -1.698 2.305) 9.508 5.752 ( 9.214 -6.714 -2.956) 11.778 6.947 ( -0.524 8.845 0.317) 8.866 6.960 ( 0.327 7.774 -0.219) 7.784 7.465 ( 2.410 -0.575 -0.604) 2.550 7.498 ( 1.528 -3.016 -1.963) 3.910 7.655 ( 1.170 3.143 2.423) 4.137 7.705 ( 2.198 3.959 0.172) 4.532 10.531 ( -5.048 -5.072 0.366) 7.165 10.552 ( -3.869 -4.626 -0.359) 6.042 10.708 ( 3.314 0.001 -0.230) 3.322 10.715 ( 1.218 -0.039 -0.541) 1.333 11.288 ( -7.094 -13.084 2.942) 15.171 11.413 ( -5.508 -13.301 -2.262) 14.572 14.160 ( 1.630 8.705 0.000) 8.857 14.164 ( 0.863 8.712 -0.166) 8.756 15.380 ( -5.767 5.164 1.752) 7.937 15.489 ( -5.448 0.153 -2.991) 6.217 15.815 ( 4.566 -4.893 2.004) 6.986 15.875 ( 4.553 -9.385 -0.709) 10.455 ======================= Grid point 293 (51/81) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.207 ( -2.624 4.544 -0.102) 5.248 3.246 ( -5.026 8.705 -1.301) 10.136 3.492 ( -1.831 3.171 0.976) 3.790 3.524 ( -6.379 11.049 0.691) 12.777 3.638 ( 0.777 -1.346 4.642) 4.896 3.894 ( -3.210 5.560 -7.412) 9.806 4.349 ( -6.984 12.096 5.675) 15.076 4.561 ( -10.051 17.408 -4.034) 20.502 5.430 ( 1.032 -1.788 1.292) 2.436 5.470 ( 1.252 -2.169 0.014) 2.505 5.687 ( 4.662 -8.075 2.035) 9.543 5.799 ( 6.372 -11.036 -2.315) 12.952 6.990 ( -4.414 7.644 0.336) 8.833 7.006 ( -3.698 6.405 -0.343) 7.404 7.484 ( 1.536 -2.661 -0.724) 3.156 7.494 ( 2.379 -4.121 -0.945) 4.851 7.681 ( -0.631 1.093 2.386) 2.699 7.750 ( -1.851 3.207 -0.688) 3.766 10.453 ( 0.732 -1.269 0.702) 1.625 10.493 ( 0.744 -1.288 -0.977) 1.780 10.742 ( -0.418 0.724 -0.082) 0.840 10.759 ( 0.775 -1.343 -0.665) 1.687 11.134 ( 3.704 -6.416 3.606) 8.239 11.281 ( 4.520 -7.828 -2.593) 9.404 14.220 ( -4.060 7.032 -0.020) 8.120 14.223 ( -3.643 6.310 -0.126) 7.288 15.353 ( -3.658 6.335 1.474) 7.462 15.436 ( -0.936 1.620 -2.030) 2.760 15.832 ( 3.269 -5.662 1.055) 6.623 15.866 ( 5.225 -9.050 -0.450) 10.460 ======================= Grid point 307 (52/81) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( 4.928 8.536 2.170) 10.092 3.297 ( 3.281 5.683 -6.677) 9.361 3.414 ( 6.470 11.206 5.309) 13.987 3.572 ( 0.947 1.640 3.166) 3.689 3.711 ( -1.225 -2.122 -0.165) 2.456 3.774 ( 9.351 16.196 -6.537) 19.811 4.386 ( 6.392 11.071 8.050) 15.107 4.718 ( 6.383 11.056 -6.886) 14.505 5.370 ( 1.413 2.447 3.617) 4.590 5.418 ( 0.918 1.590 0.524) 1.909 5.515 ( 1.345 2.330 0.105) 2.692 5.595 ( -1.234 -2.137 -2.488) 3.504 7.002 ( 4.084 7.074 0.194) 8.171 7.006 ( 4.372 7.573 0.017) 8.745 7.432 ( -0.175 -0.302 -0.111) 0.366 7.463 ( -1.435 -2.485 -1.580) 3.276 7.666 ( 1.338 2.317 1.736) 3.189 7.705 ( 3.635 6.296 -0.087) 7.271 10.554 ( -4.203 -7.280 0.469) 8.420 10.563 ( -3.431 -5.942 0.130) 6.863 10.676 ( 0.732 1.268 -0.244) 1.484 10.703 ( 0.419 0.725 -1.440) 1.666 11.284 ( -8.057 -13.954 2.749) 16.346 11.392 ( -7.958 -13.783 -1.802) 16.017 14.191 ( 4.725 8.184 0.163) 9.452 14.202 ( 4.547 7.876 -0.305) 9.099 15.490 ( 0.371 0.642 1.122) 1.344 15.575 ( -1.630 -2.824 -2.854) 4.334 15.723 ( -1.164 -2.016 1.543) 2.793 15.743 ( -2.707 -4.688 0.249) 5.419 ======================= Grid point 308 (53/81) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.264 ( 2.104 6.279 0.917) 6.686 3.366 ( -1.170 3.301 -4.179) 5.452 3.554 ( -0.338 4.667 4.510) 6.499 3.605 ( 2.495 1.646 4.757) 5.619 3.647 ( -2.717 -1.177 1.288) 3.229 4.043 ( 0.967 12.681 -13.336) 18.428 4.572 ( -1.059 13.506 10.456) 17.113 4.881 ( -4.125 15.281 -4.949) 16.583 5.399 ( 0.670 -0.111 1.492) 1.639 5.432 ( 0.624 -1.081 0.497) 1.343 5.515 ( 2.919 -7.344 0.080) 7.903 5.561 ( 5.348 -10.595 -1.303) 11.940 7.121 ( -0.108 7.701 0.208) 7.705 7.129 ( -0.663 8.478 -0.113) 8.504 7.406 ( 0.657 -5.484 -0.076) 5.524 7.411 ( 1.207 -4.508 -0.313) 4.677 7.704 ( 0.189 1.807 2.239) 2.883 7.803 ( 0.686 4.159 -1.927) 4.635 10.435 ( -1.619 -3.693 0.879) 4.127 10.476 ( -1.067 -2.621 -0.795) 2.940 10.734 ( 2.453 2.660 -0.184) 3.623 10.764 ( 1.386 4.260 -1.801) 4.828 11.047 ( -3.303 -9.725 3.391) 10.816 11.157 ( -2.398 -11.261 -1.524) 11.614 14.316 ( 0.560 5.831 0.201) 5.861 14.328 ( 0.389 6.426 -0.266) 6.443 15.486 ( -3.538 5.255 0.195) 6.338 15.498 ( -3.931 1.191 -0.280) 4.117 15.690 ( 3.499 -8.077 0.473) 8.815 15.710 ( 3.080 -5.286 -0.355) 6.128 ======================= Grid point 323 (54/81) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.364 ( -1.539 -2.666 -1.076) 3.261 3.364 ( 1.539 2.666 -1.076) 3.261 3.596 ( -1.096 -1.899 1.050) 2.431 3.596 ( 1.096 1.899 1.050) 2.431 3.663 ( -0.000 -0.000 8.571) 8.571 4.183 ( -0.000 -0.000 -16.286) 16.286 4.757 ( -0.000 -0.000 12.585) 12.585 5.089 ( -0.000 -0.000 -4.522) 4.522 5.388 ( -0.133 -0.230 -0.515) 0.580 5.388 ( 0.133 0.230 -0.515) 0.580 5.419 ( -0.277 -0.479 0.507) 0.750 5.419 ( 0.277 0.479 0.507) 0.750 7.269 ( -2.132 -3.692 0.263) 4.271 7.269 ( 2.132 3.692 0.263) 4.271 7.296 ( -2.128 -3.686 -0.224) 4.262 7.296 ( 2.128 3.686 -0.224) 4.262 7.724 ( -0.000 -0.000 2.514) 2.514 7.849 ( -0.000 -0.000 -2.658) 2.658 10.395 ( -0.000 -0.000 1.161) 1.161 10.448 ( -0.000 -0.000 -1.026) 1.026 10.809 ( -1.551 -2.687 -1.544) 3.465 10.809 ( 1.551 2.687 -1.544) 3.465 10.969 ( -2.609 -4.519 1.482) 5.424 10.969 ( 2.609 4.519 1.482) 5.424 14.380 ( -0.000 -0.000 0.406) 0.406 14.399 ( -0.000 -0.000 -0.409) 0.409 15.555 ( -2.247 -3.891 0.782) 4.561 15.555 ( 2.247 3.891 0.782) 4.561 15.599 ( -2.675 -4.632 -0.777) 5.405 15.599 ( 2.675 4.632 -0.777) 5.405 ======================= Grid point 482 (55/81) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -0.000 -0.000 -25.909) 25.909 1.105 ( -0.000 0.000 -25.909) 25.909 1.105 ( 0.000 0.000 25.909) 25.909 1.105 ( 0.000 -0.000 25.909) 25.909 1.985 ( 0.000 -0.000 -49.489) 49.489 1.985 ( 0.000 -0.000 49.489) 49.489 2.952 ( -0.000 -0.000 -8.187) 8.187 2.952 ( 0.000 0.000 -8.187) 8.187 2.952 ( -0.000 0.000 8.187) 8.187 2.952 ( -0.000 -0.000 8.187) 8.187 5.349 ( -0.000 0.000 -24.686) 24.686 5.349 ( 0.000 0.000 24.686) 24.686 6.198 ( 0.000 0.000 -0.266) 0.266 6.198 ( 0.000 0.000 -0.266) 0.266 6.198 ( 0.000 0.000 0.266) 0.266 6.198 ( 0.000 0.000 0.266) 0.266 9.876 ( 0.000 -0.000 -2.626) 2.626 9.876 ( 0.000 -0.000 2.626) 2.626 11.845 ( 0.000 -0.000 -0.506) 0.506 11.845 ( -0.000 -0.000 -0.506) 0.506 11.845 ( 0.000 0.000 0.506) 0.506 11.845 ( -0.000 -0.000 0.506) 0.506 13.672 ( -0.000 0.000 -0.632) 0.632 13.672 ( -0.000 0.000 -0.632) 0.632 13.672 ( -0.000 -0.000 0.632) 0.632 13.672 ( 0.000 -0.000 0.632) 0.632 13.969 ( -0.000 0.000 -0.286) 0.286 13.969 ( 0.000 -0.000 0.286) 0.286 16.321 ( 0.000 -0.000 -0.702) 0.702 16.321 ( -0.000 0.000 0.702) 0.702 ======================= Grid point 484 (56/81) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 8.115 4.685 -22.501) 24.374 1.207 ( 8.115 4.685 22.501) 24.374 1.245 ( 11.368 6.563 -24.275) 27.597 1.245 ( 11.368 6.563 24.275) 27.597 2.184 ( 15.432 8.910 -38.573) 42.490 2.184 ( 15.432 8.910 38.573) 42.490 2.979 ( 2.274 1.313 -7.723) 8.157 2.979 ( 2.274 1.313 7.723) 8.157 3.116 ( 13.295 7.676 -5.757) 16.396 3.116 ( 13.295 7.676 5.757) 16.396 5.325 ( -1.828 -1.056 -22.840) 22.938 5.325 ( -1.828 -1.056 22.840) 22.938 6.214 ( 1.395 0.805 -0.398) 1.659 6.214 ( 1.395 0.805 0.398) 1.659 6.351 ( 11.555 6.671 -4.625) 14.121 6.351 ( 11.555 6.671 4.625) 14.121 9.031 ( -46.120 -26.627 -14.763) 55.263 9.031 ( -46.120 -26.627 14.763) 55.263 11.807 ( -3.233 -1.867 -0.027) 3.734 11.807 ( -3.233 -1.867 0.027) 3.734 12.314 ( 14.564 8.408 -3.146) 17.108 12.314 ( 14.564 8.408 3.146) 17.108 13.513 ( -11.319 -6.535 -4.183) 13.723 13.513 ( -11.319 -6.535 4.183) 13.723 13.666 ( -0.394 -0.228 -0.353) 0.576 13.666 ( -0.394 -0.228 0.353) 0.576 14.185 ( 17.772 10.261 -0.777) 20.536 14.185 ( 17.772 10.261 0.777) 20.536 16.183 ( -8.185 -4.725 -4.420) 10.433 16.183 ( -8.185 -4.725 4.420) 10.433 ======================= Grid point 486 (57/81) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 12.565 7.255 -15.883) 21.512 1.461 ( 12.565 7.255 15.883) 21.512 1.607 ( 17.926 10.350 -18.969) 28.076 1.607 ( 17.926 10.350 18.969) 28.076 2.645 ( 21.844 12.612 -18.612) 31.347 2.645 ( 21.844 12.612 18.612) 31.347 3.062 ( 4.688 2.707 -6.511) 8.468 3.062 ( 4.688 2.707 6.511) 8.468 3.548 ( 21.969 12.684 -0.782) 25.380 3.548 ( 21.969 12.684 0.782) 25.380 5.273 ( -2.281 -1.317 -18.082) 18.272 5.273 ( -2.281 -1.317 18.082) 18.272 6.265 ( 2.814 1.624 -0.621) 3.308 6.265 ( 2.814 1.624 0.621) 3.308 6.678 ( 14.673 8.471 -9.093) 19.229 6.678 ( 14.673 8.471 9.093) 19.229 8.140 ( -27.798 -16.049 -10.162) 33.669 8.140 ( -27.798 -16.049 10.162) 33.669 11.688 ( -6.767 -3.907 -1.253) 7.914 11.688 ( -6.767 -3.907 1.253) 7.914 12.230 ( -17.055 -9.847 -10.894) 22.506 12.230 ( -17.055 -9.847 10.894) 22.506 13.215 ( -12.961 -7.483 -12.321) 19.385 13.215 ( -12.961 -7.483 12.321) 19.385 13.660 ( 0.041 0.024 -0.297) 0.301 13.660 ( 0.041 0.024 0.297) 0.301 14.677 ( 19.474 11.243 -5.421) 23.130 14.677 ( 19.474 11.243 5.421) 23.130 16.056 ( -1.780 -1.028 -7.669) 7.940 16.056 ( -1.780 -1.028 7.669) 7.940 ======================= Grid point 488 (58/81) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 13.793 7.963 -10.146) 18.884 1.780 ( 13.793 7.963 10.146) 18.884 2.052 ( 18.549 10.709 -14.357) 25.785 2.052 ( 18.549 10.709 14.357) 25.785 3.174 ( 21.528 12.429 -2.686) 25.003 3.174 ( 21.528 12.429 2.686) 25.003 3.201 ( 6.861 3.961 -5.027) 9.383 3.201 ( 6.861 3.961 5.027) 9.383 4.118 ( 24.925 14.391 -4.333) 29.106 4.118 ( 24.925 14.391 4.333) 29.106 5.229 ( -1.039 -0.600 -11.015) 11.080 5.229 ( -1.039 -0.600 11.015) 11.080 6.348 ( 4.087 2.359 -0.875) 4.799 6.348 ( 4.087 2.359 0.875) 4.799 7.016 ( 13.225 7.636 -9.416) 17.941 7.016 ( 13.225 7.636 9.416) 17.941 7.663 ( -13.303 -7.681 -3.254) 15.702 7.663 ( -13.303 -7.681 3.254) 15.702 11.485 ( -10.170 -5.872 -2.276) 11.962 11.485 ( -10.170 -5.872 2.276) 11.962 11.721 ( -22.590 -13.042 -12.492) 28.921 11.721 ( -22.590 -13.042 12.492) 28.921 12.893 ( -14.218 -8.209 -11.103) 19.820 12.893 ( -14.218 -8.209 11.103) 19.820 13.675 ( 1.334 0.770 -0.895) 1.781 13.675 ( 1.334 0.770 0.895) 1.781 15.029 ( 10.117 5.841 -9.458) 15.030 15.029 ( 10.117 5.841 9.458) 15.030 16.075 ( 2.378 1.373 -10.638) 10.986 16.075 ( 2.378 1.373 10.638) 10.986 ======================= Grid point 490 (59/81) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 12.916 7.457 -6.383) 16.223 2.102 ( 12.916 7.457 6.383) 16.223 2.469 ( 16.180 9.342 -11.390) 21.881 2.469 ( 16.180 9.342 11.390) 21.881 3.381 ( 8.054 4.650 -3.790) 10.043 3.381 ( 8.054 4.650 3.790) 10.043 3.625 ( 15.255 8.807 -12.139) 21.392 3.625 ( 15.255 8.807 12.139) 21.392 4.698 ( 22.816 13.173 -5.206) 26.855 4.698 ( 22.816 13.173 5.206) 26.855 5.251 ( 3.722 2.149 -5.563) 7.030 5.251 ( 3.722 2.149 5.563) 7.030 6.455 ( 4.833 2.791 -1.179) 5.704 6.455 ( 4.833 2.791 1.179) 5.704 7.285 ( 8.249 4.762 -6.257) 11.396 7.285 ( 8.249 4.762 6.257) 11.396 7.474 ( -2.328 -1.344 -3.965) 4.790 7.474 ( -2.328 -1.344 3.965) 4.790 11.213 ( -12.320 -7.113 -2.274) 14.407 11.213 ( -12.320 -7.113 2.274) 14.407 11.237 ( -17.140 -9.896 -8.250) 21.442 11.237 ( -17.140 -9.896 8.250) 21.442 12.535 ( -15.745 -9.091 -7.359) 19.614 12.535 ( -15.745 -9.091 7.359) 19.614 13.724 ( 2.715 1.567 -1.040) 3.303 13.724 ( 2.715 1.567 1.040) 3.303 15.187 ( 3.831 2.212 -9.951) 10.890 15.187 ( 3.831 2.212 9.951) 10.890 16.132 ( 1.971 1.138 -10.116) 10.369 16.132 ( 1.971 1.138 10.116) 10.369 ======================= Grid point 492 (60/81) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( 10.452 6.035 -4.391) 12.843 2.384 ( 10.452 6.035 4.391) 12.843 2.820 ( 13.311 7.685 -9.315) 17.973 2.820 ( 13.311 7.685 9.315) 17.973 3.573 ( 7.701 4.446 -3.053) 9.402 3.573 ( 7.701 4.446 3.053) 9.402 3.865 ( 4.730 2.731 -15.016) 15.978 3.865 ( 4.730 2.731 15.016) 15.978 5.146 ( 13.767 7.949 -1.199) 15.942 5.146 ( 13.767 7.949 1.199) 15.942 5.456 ( 13.758 7.943 -9.430) 18.475 5.456 ( 13.758 7.943 9.430) 18.475 6.571 ( 4.658 2.689 -1.486) 5.580 6.571 ( 4.658 2.689 1.486) 5.580 7.364 ( 1.179 0.681 -5.699) 5.859 7.364 ( 1.179 0.681 5.699) 5.859 7.565 ( 6.586 3.802 -5.202) 9.214 7.565 ( 6.586 3.802 5.202) 9.214 10.917 ( -12.107 -6.990 -1.073) 14.021 10.917 ( -12.107 -6.990 1.073) 14.021 10.925 ( -8.941 -5.162 -3.956) 11.057 10.925 ( -8.941 -5.162 3.956) 11.057 12.150 ( -16.251 -9.383 -4.924) 19.401 12.150 ( -16.251 -9.383 4.924) 19.401 13.798 ( 3.319 1.916 -0.593) 3.878 13.798 ( 3.319 1.916 0.593) 3.878 15.239 ( 0.952 0.549 -9.247) 9.312 15.239 ( 0.952 0.549 9.247) 9.312 16.160 ( 0.342 0.197 -8.018) 8.027 16.160 ( 0.342 0.197 8.018) 8.027 ======================= Grid point 494 (61/81) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.591 ( 6.768 3.907 -3.562) 8.588 2.591 ( 6.768 3.907 3.562) 8.588 3.103 ( 10.354 5.978 -8.437) 14.633 3.103 ( 10.354 5.978 8.437) 14.633 3.735 ( 5.619 3.244 -2.754) 7.048 3.735 ( 5.619 3.244 2.754) 7.048 3.879 ( -2.538 -1.466 -10.922) 11.308 3.879 ( -2.538 -1.466 10.922) 11.308 5.394 ( 7.895 4.558 -2.001) 9.333 5.394 ( 7.895 4.558 2.001) 9.333 5.807 ( 13.310 7.685 -8.508) 17.567 5.807 ( 13.310 7.685 8.508) 17.567 6.669 ( 3.395 1.960 -1.724) 4.283 6.669 ( 3.395 1.960 1.724) 4.283 7.405 ( 2.048 1.182 -4.319) 4.924 7.405 ( 2.048 1.182 4.319) 4.924 7.699 ( 4.327 2.498 -3.530) 6.118 7.699 ( 4.327 2.498 3.530) 6.118 10.659 ( -8.986 -5.188 -0.711) 10.401 10.659 ( -8.986 -5.188 0.711) 10.401 10.804 ( -1.547 -0.893 -0.819) 1.965 10.804 ( -1.547 -0.893 0.819) 1.965 11.779 ( -14.293 -8.252 -4.339) 17.065 11.779 ( -14.293 -8.252 4.339) 17.065 13.873 ( 2.715 1.567 -0.185) 3.140 13.873 ( 2.715 1.567 0.185) 3.140 15.248 ( -0.037 -0.022 -8.627) 8.627 15.248 ( -0.037 -0.022 8.627) 8.627 16.155 ( -0.524 -0.303 -6.042) 6.072 16.155 ( -0.524 -0.303 6.042) 6.072 ======================= Grid point 496 (62/81) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( 2.337 1.349 -3.308) 4.268 2.701 ( 2.337 1.349 3.308) 4.268 3.296 ( 5.009 2.892 -9.316) 10.966 3.296 ( 5.009 2.892 9.316) 10.966 3.798 ( -2.897 -1.673 -6.014) 6.882 3.798 ( -2.897 -1.673 6.014) 6.882 3.829 ( 2.072 1.196 -2.684) 3.596 3.829 ( 2.072 1.196 2.684) 3.596 5.524 ( 2.851 1.646 -1.697) 3.704 5.524 ( 2.851 1.646 1.697) 3.704 6.032 ( 4.995 2.884 -6.309) 8.548 6.032 ( 4.995 2.884 6.309) 8.548 6.725 ( 1.247 0.720 -1.852) 2.345 6.725 ( 1.247 0.720 1.852) 2.345 7.445 ( 1.017 0.587 -1.813) 2.160 7.445 ( 1.017 0.587 1.813) 2.160 7.768 ( 1.452 0.838 -1.706) 2.392 7.768 ( 1.452 0.838 1.706) 2.392 10.509 ( -3.339 -1.928 -2.018) 4.351 10.509 ( -3.339 -1.928 2.018) 4.351 10.816 ( 1.381 0.797 -1.567) 2.235 10.816 ( 1.381 0.797 1.567) 2.235 11.512 ( -6.808 -3.931 -5.264) 9.461 11.512 ( -6.808 -3.931 5.264) 9.461 13.919 ( 1.046 0.604 -0.776) 1.435 13.919 ( 1.046 0.604 0.776) 1.435 15.245 ( -0.104 -0.060 -8.288) 8.289 15.245 ( -0.104 -0.060 8.288) 8.289 16.143 ( -0.328 -0.189 -4.893) 4.908 16.143 ( -0.328 -0.189 4.893) 4.908 ======================= Grid point 514 (63/81) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 7.326 12.689 -17.349) 22.708 1.394 ( 7.326 12.689 17.349) 22.708 1.490 ( 9.463 16.391 -20.456) 27.868 1.490 ( 9.463 16.391 20.456) 27.868 2.506 ( 11.921 20.648 -24.083) 33.888 2.506 ( 11.921 20.648 24.083) 33.888 3.040 ( 2.626 4.548 -6.856) 8.637 3.040 ( 2.626 4.548 6.856) 8.637 3.408 ( 11.470 19.866 -1.892) 23.017 3.408 ( 11.470 19.866 1.892) 23.017 5.287 ( -1.350 -2.338 -19.619) 19.804 5.287 ( -1.350 -2.338 19.619) 19.804 6.250 ( 1.500 2.599 -0.385) 3.025 6.250 ( 1.500 2.599 0.385) 3.025 6.583 ( 8.286 14.352 -8.376) 18.569 6.583 ( 8.286 14.352 8.376) 18.569 8.333 ( -18.997 -32.904 -12.495) 39.996 8.333 ( -18.997 -32.904 12.495) 39.996 11.731 ( -3.252 -5.633 -0.980) 6.578 11.731 ( -3.252 -5.633 0.980) 6.578 12.329 ( -6.284 -10.884 -7.597) 14.685 12.329 ( -6.284 -10.884 7.597) 14.685 13.279 ( -8.147 -14.112 -9.083) 18.655 13.279 ( -8.147 -14.112 9.083) 18.655 13.658 ( -0.279 -0.484 -0.913) 1.070 13.658 ( -0.279 -0.484 0.913) 1.070 14.564 ( 13.110 22.708 -0.386) 26.224 14.564 ( 13.110 22.708 0.386) 26.224 16.069 ( -2.531 -4.383 -3.745) 6.296 16.069 ( -2.531 -4.383 3.745) 6.296 ======================= Grid point 516 (64/81) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 9.739 14.884 -11.288) 21.067 1.696 ( 9.739 14.884 11.288) 21.067 1.882 ( 14.721 15.563 -15.522) 26.455 1.882 ( 14.721 15.563 15.522) 26.455 2.977 ( 16.788 18.178 -6.986) 25.711 2.977 ( 16.788 18.178 6.986) 25.711 3.165 ( 4.557 7.311 -5.378) 10.156 3.165 ( 4.557 7.311 5.378) 10.156 3.897 ( 18.750 20.365 -2.966) 27.840 3.897 ( 18.750 20.365 2.966) 27.840 5.239 ( -1.328 -1.748 -13.653) 13.828 5.239 ( -1.328 -1.748 13.653) 13.828 6.321 ( 2.718 3.797 -0.561) 4.703 6.321 ( 2.718 3.797 0.561) 4.703 6.896 ( 10.677 11.864 -9.781) 18.719 6.896 ( 10.677 11.864 9.781) 18.719 7.792 ( -13.368 -15.643 -4.243) 21.009 7.792 ( -13.368 -15.643 4.243) 21.009 11.570 ( -7.047 -7.751 -2.345) 10.735 11.570 ( -7.047 -7.751 2.345) 10.735 11.930 ( -17.484 -18.363 -12.986) 28.488 11.930 ( -17.484 -18.363 12.986) 28.488 12.979 ( -9.165 -14.069 -10.874) 20.005 12.979 ( -9.165 -14.069 10.874) 20.005 13.658 ( 0.797 0.055 -1.506) 1.705 13.658 ( 0.797 0.055 1.506) 1.705 14.979 ( 9.120 15.773 -5.214) 18.951 14.979 ( 9.120 15.773 5.214) 18.951 16.032 ( 1.394 -1.256 -5.726) 6.026 16.032 ( 1.394 -1.256 5.726) 6.026 ======================= Grid point 518 (65/81) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( 9.387 15.651 -6.700) 19.442 2.029 ( 9.387 15.651 6.700) 19.442 2.302 ( 15.010 13.051 -12.033) 23.247 2.302 ( 15.010 13.051 12.033) 23.247 3.323 ( 6.447 7.881 -3.567) 10.789 3.323 ( 6.447 7.881 3.567) 10.789 3.464 ( 15.108 14.676 -7.195) 22.258 3.464 ( 15.108 14.676 7.195) 22.258 4.459 ( 20.906 18.033 -5.691) 28.189 4.459 ( 20.906 18.033 5.691) 28.189 5.221 ( 1.001 0.064 -6.466) 6.543 5.221 ( 1.001 0.064 6.466) 6.543 6.422 ( 3.522 4.866 -0.820) 6.062 6.422 ( 3.522 4.866 0.820) 6.062 7.187 ( 9.520 8.404 -8.457) 15.257 7.187 ( 9.520 8.404 8.457) 15.257 7.514 ( -5.706 -6.107 -3.248) 8.967 7.514 ( -5.706 -6.107 3.248) 8.967 11.314 ( -10.618 -11.534 -3.969) 16.172 11.314 ( -10.618 -11.534 3.969) 16.172 11.444 ( -16.764 -12.204 -8.732) 22.499 11.444 ( -16.764 -12.204 8.732) 22.499 12.653 ( -11.086 -14.203 -8.074) 19.744 12.653 ( -11.086 -14.203 8.074) 19.744 13.694 ( 2.403 1.402 -1.592) 3.205 13.694 ( 2.403 1.402 1.592) 3.205 15.204 ( 1.879 9.915 -8.347) 13.096 15.204 ( 1.879 9.915 8.347) 13.096 16.068 ( 3.837 -2.062 -8.783) 9.804 16.068 ( 3.837 -2.062 8.783) 9.804 ======================= Grid point 520 (66/81) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 7.282 15.183 -3.907) 17.286 2.341 ( 7.282 15.183 3.907) 17.286 2.676 ( 13.112 10.553 -9.556) 19.355 2.676 ( 13.112 10.553 9.556) 19.355 3.518 ( 6.065 7.956 -2.627) 10.344 3.518 ( 6.065 7.956 2.627) 10.344 3.804 ( 8.233 8.581 -14.378) 18.658 3.804 ( 8.233 8.581 14.378) 18.658 4.974 ( 16.952 12.881 -3.394) 21.560 4.974 ( 16.952 12.881 3.394) 21.560 5.314 ( 8.520 3.947 -6.450) 11.392 5.314 ( 8.520 3.947 6.450) 11.392 6.541 ( 3.572 5.485 -1.128) 6.642 6.541 ( 3.572 5.485 1.128) 6.642 7.355 ( 1.593 1.910 -4.888) 5.484 7.355 ( 1.593 1.910 4.888) 5.484 7.484 ( 5.540 2.477 -4.598) 7.613 7.484 ( 5.540 2.477 4.598) 7.613 10.996 ( -9.524 -10.753 -3.735) 14.842 10.996 ( -9.524 -10.753 3.735) 14.842 11.089 ( -13.325 -7.122 -3.632) 15.539 11.089 ( -13.325 -7.122 3.632) 15.539 12.291 ( -12.894 -13.949 -5.369) 19.740 12.291 ( -12.894 -13.949 5.369) 19.740 13.769 ( 3.188 3.112 -1.213) 4.617 13.769 ( 3.188 3.112 1.213) 4.617 15.280 ( -1.813 5.958 -8.639) 10.649 15.280 ( -1.813 5.958 8.639) 10.649 16.107 ( 3.408 -3.456 -8.266) 9.586 16.107 ( 3.408 -3.456 8.266) 9.586 ======================= Grid point 522 (67/81) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( 3.887 13.602 -2.546) 14.374 2.592 ( 3.887 13.602 2.546) 14.374 2.988 ( 10.693 8.517 -7.956) 15.817 2.988 ( 10.693 8.517 7.956) 15.817 3.692 ( 4.891 5.873 -1.322) 7.756 3.692 ( 4.891 5.873 1.322) 7.756 3.928 ( -1.045 4.596 -12.443) 13.306 3.928 ( -1.045 4.596 12.443) 13.306 5.291 ( 9.184 6.013 -1.886) 11.138 5.291 ( 9.184 6.013 1.886) 11.138 5.614 ( 15.830 6.628 -9.261) 19.501 5.614 ( 15.830 6.628 9.261) 19.501 6.655 ( 2.594 5.423 -1.414) 6.176 6.655 ( 2.594 5.423 1.414) 6.176 7.391 ( 1.441 2.048 -4.876) 5.481 7.391 ( 1.441 2.048 4.876) 5.481 7.629 ( 5.928 2.233 -4.317) 7.666 7.629 ( 5.928 2.233 4.317) 7.666 10.768 ( -8.510 -6.524 -0.261) 10.726 10.768 ( -8.510 -6.524 0.261) 10.726 10.831 ( -5.763 -4.519 -2.150) 7.632 10.831 ( -5.763 -4.519 2.150) 7.632 11.916 ( -13.028 -12.861 -4.159) 18.773 11.916 ( -13.028 -12.861 4.159) 18.773 13.862 ( 2.489 4.490 -0.420) 5.151 13.862 ( 2.489 4.490 0.420) 5.151 15.285 ( -2.548 3.311 -8.094) 9.109 15.285 ( -2.548 3.311 8.094) 9.109 16.117 ( 2.222 -4.073 -6.432) 7.930 16.117 ( 2.222 -4.073 6.432) 7.930 ======================= Grid point 524 (68/81) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -0.335 11.251 -2.046) 11.441 2.753 ( -0.335 11.251 2.046) 11.441 3.227 ( 7.252 5.975 -7.747) 12.178 3.227 ( 7.252 5.975 7.747) 12.178 3.786 ( 1.317 -0.117 -2.915) 3.201 3.786 ( 1.317 -0.117 2.915) 3.201 3.921 ( -4.646 7.447 -3.967) 9.632 3.921 ( -4.646 7.447 3.967) 9.632 5.467 ( 5.570 2.294 -1.783) 6.283 5.467 ( 5.570 2.294 1.783) 6.283 5.913 ( 10.970 2.221 -6.954) 13.177 5.913 ( 10.970 2.221 6.954) 13.177 6.737 ( 0.630 4.634 -1.613) 4.947 6.737 ( 0.630 4.634 1.613) 4.947 7.442 ( 1.163 2.334 -2.774) 3.807 7.442 ( 1.163 2.334 2.774) 3.807 7.727 ( 3.547 0.227 -2.380) 4.277 7.727 ( 3.547 0.227 2.380) 4.277 10.568 ( -6.340 -3.657 -1.259) 7.426 10.568 ( -6.340 -3.657 1.259) 7.426 10.784 ( 1.730 -1.018 -0.478) 2.063 10.784 ( 1.730 -1.018 0.478) 2.063 11.588 ( -9.383 -9.906 -4.532) 14.378 11.588 ( -9.383 -9.906 4.532) 14.378 13.939 ( 0.384 4.902 -0.403) 4.933 13.939 ( 0.384 4.902 0.403) 4.933 15.270 ( -1.890 1.878 -7.599) 8.053 15.270 ( -1.890 1.878 7.599) 8.053 16.109 ( 1.731 -3.955 -4.856) 6.498 16.109 ( 1.731 -3.955 4.856) 6.498 ======================= Grid point 526 (69/81) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( -4.956 8.584 -1.937) 10.099 2.809 ( -4.956 8.584 1.937) 10.099 3.334 ( -0.541 0.937 -8.406) 8.476 3.334 ( -0.541 0.937 8.406) 8.476 3.774 ( 0.312 -0.540 -5.017) 5.056 3.774 ( 0.312 -0.540 5.017) 5.056 3.928 ( -4.667 8.083 -0.906) 9.377 3.928 ( -4.667 8.083 0.906) 9.377 5.530 ( 0.638 -1.104 -1.591) 2.039 5.530 ( 0.638 -1.104 1.591) 2.039 6.025 ( 2.067 -3.581 -5.687) 7.031 6.025 ( 2.067 -3.581 5.687) 7.031 6.768 ( -1.903 3.296 -1.685) 4.162 6.768 ( -1.903 3.296 1.685) 4.162 7.466 ( -0.782 1.354 -1.156) 1.944 7.466 ( -0.782 1.354 1.156) 1.944 7.760 ( 0.876 -1.518 -1.123) 2.082 7.760 ( 0.876 -1.518 1.123) 2.082 10.490 ( -0.036 0.063 -1.923) 1.925 10.490 ( -0.036 0.063 1.923) 1.925 10.810 ( 0.826 -1.430 -1.931) 2.541 10.810 ( 0.826 -1.430 1.931) 2.541 11.437 ( 1.807 -3.130 -5.434) 6.526 11.437 ( 1.807 -3.130 5.434) 6.526 13.969 ( -2.317 4.014 -0.752) 4.695 13.969 ( -2.317 4.014 0.752) 4.695 15.262 ( -0.980 1.697 -7.408) 7.663 15.262 ( -0.980 1.697 7.408) 7.663 16.104 ( 2.062 -3.572 -4.256) 5.927 16.104 ( 2.062 -3.572 4.256) 5.927 ======================= Grid point 548 (70/81) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 10.172 17.618 -5.935) 21.191 2.041 ( 10.172 17.618 5.935) 21.191 2.226 ( 9.947 17.229 -12.013) 23.240 2.226 ( 9.947 17.229 12.013) 23.240 3.299 ( 6.212 10.760 -2.105) 12.601 3.299 ( 6.212 10.760 2.105) 12.601 3.411 ( 10.177 17.627 -2.896) 20.559 3.411 ( 10.177 17.627 2.896) 20.559 4.359 ( 13.606 23.567 -5.675) 27.798 4.359 ( 13.606 23.567 5.675) 27.798 5.213 ( -0.244 -0.423 -7.124) 7.141 5.213 ( -0.244 -0.423 7.124) 7.141 6.418 ( 3.201 5.544 -0.499) 6.421 6.418 ( 3.201 5.544 0.499) 6.421 7.141 ( 6.571 11.381 -9.092) 15.980 7.141 ( 6.571 11.381 9.092) 15.980 7.535 ( -5.132 -8.889 -1.298) 10.346 7.535 ( -5.132 -8.889 1.298) 10.346 11.351 ( -8.031 -13.910 -4.512) 16.684 11.351 ( -8.031 -13.910 4.512) 16.684 11.540 ( -10.111 -17.512 -9.247) 22.236 11.540 ( -10.111 -17.512 9.247) 22.236 12.670 ( -9.020 -15.624 -7.643) 19.593 12.670 ( -9.020 -15.624 7.643) 19.593 13.677 ( 1.202 2.082 -2.183) 3.248 13.677 ( 1.202 2.082 2.183) 3.248 15.258 ( 5.978 10.354 -2.355) 12.185 15.258 ( 5.978 10.354 2.355) 12.185 16.008 ( -0.542 -0.938 -0.319) 1.129 16.008 ( -0.542 -0.938 0.319) 1.129 ======================= Grid point 550 (71/81) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 7.826 18.888 -2.024) 20.545 2.396 ( 7.826 18.888 2.024) 20.545 2.578 ( 11.359 13.611 -8.801) 19.792 2.578 ( 11.359 13.611 8.801) 19.792 3.499 ( 5.607 8.351 -1.291) 10.141 3.499 ( 5.607 8.351 1.291) 10.141 3.766 ( 9.136 14.435 -11.358) 20.515 3.766 ( 9.136 14.435 11.358) 20.515 4.839 ( 14.963 18.132 -5.837) 24.223 4.839 ( 14.963 18.132 5.837) 24.223 5.240 ( 3.120 1.906 -2.219) 4.277 5.240 ( 3.120 1.906 2.219) 4.277 6.544 ( 3.562 6.757 -0.597) 7.662 6.544 ( 3.562 6.757 0.597) 7.662 7.340 ( 4.016 5.384 -6.925) 9.648 7.340 ( 4.016 5.384 6.925) 9.648 7.437 ( 0.924 -0.308 -3.355) 3.493 7.437 ( 0.924 -0.308 3.355) 3.493 11.037 ( -8.930 -13.453 -4.296) 16.709 11.037 ( -8.930 -13.453 4.296) 16.709 11.219 ( -10.561 -10.768 -5.061) 15.909 11.219 ( -10.561 -10.768 5.061) 15.909 12.335 ( -10.046 -16.205 -5.089) 19.733 12.335 ( -10.046 -16.205 5.089) 19.733 13.748 ( 3.098 4.054 -1.950) 5.462 13.748 ( 3.098 4.054 1.950) 5.462 15.394 ( -0.953 7.723 -4.634) 9.057 15.394 ( -0.953 7.723 4.634) 9.057 15.998 ( 2.484 -4.387 -4.652) 6.860 15.998 ( 2.484 -4.387 4.652) 6.860 ======================= Grid point 552 (72/81) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.694 ( 4.170 17.686 -1.935) 18.274 2.694 ( 4.170 17.686 1.935) 18.274 2.906 ( 10.178 12.157 -6.115) 16.994 2.906 ( 10.178 12.157 6.115) 16.994 3.663 ( 4.653 4.978 -0.840) 6.866 3.663 ( 4.653 4.978 0.840) 6.866 4.005 ( 2.394 11.589 -12.082) 16.912 4.005 ( 2.394 11.589 12.082) 16.912 5.208 ( 8.591 9.408 -1.373) 12.814 5.208 ( 8.591 9.408 1.373) 12.814 5.408 ( 12.778 4.940 -7.946) 15.838 5.408 ( 12.778 4.940 7.946) 15.838 6.677 ( 2.812 7.486 -0.788) 8.035 6.677 ( 2.812 7.486 0.788) 8.035 7.390 ( 1.163 1.897 -4.525) 5.042 7.390 ( 1.163 1.897 4.525) 5.042 7.550 ( 5.553 3.307 -4.397) 7.817 7.550 ( 5.553 3.307 4.397) 7.817 10.801 ( -4.906 -7.788 -1.419) 9.313 10.801 ( -4.906 -7.788 1.419) 9.313 10.928 ( -10.399 -8.443 -3.110) 13.751 10.928 ( -10.399 -8.443 3.110) 13.751 11.980 ( -10.885 -15.800 -3.774) 19.554 11.980 ( -10.885 -15.800 3.774) 19.554 13.864 ( 3.594 6.144 -1.185) 7.216 13.864 ( 3.594 6.144 1.185) 7.216 15.404 ( -4.886 5.538 -6.171) 9.624 15.404 ( -4.886 5.538 6.171) 9.624 16.001 ( 3.955 -6.407 -5.510) 9.330 16.001 ( 3.955 -6.407 5.510) 9.330 ======================= Grid point 554 (73/81) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.905 ( 0.307 15.158 -1.736) 15.260 2.905 ( 0.307 15.158 1.736) 15.260 3.181 ( 6.932 10.836 -4.903) 13.766 3.181 ( 6.932 10.836 4.903) 13.766 3.754 ( 2.346 0.221 -3.531) 4.245 3.754 ( 2.346 0.221 3.531) 4.245 4.110 ( -3.888 12.796 -7.356) 15.263 4.110 ( -3.888 12.796 7.356) 15.263 5.389 ( 5.740 3.349 -1.831) 6.893 5.389 ( 5.740 3.349 1.831) 6.893 5.706 ( 13.714 1.809 -7.126) 15.561 5.706 ( 13.714 1.809 7.126) 15.561 6.790 ( 0.895 7.445 -0.999) 7.565 6.790 ( 0.895 7.445 0.999) 7.565 7.443 ( 1.774 2.538 -2.843) 4.203 7.443 ( 1.774 2.538 2.843) 4.203 7.660 ( 4.126 1.103 -2.729) 5.069 7.660 ( 4.126 1.103 2.729) 5.069 10.647 ( -7.070 -5.347 -0.867) 8.906 10.647 ( -7.070 -5.347 0.867) 8.906 10.746 ( -0.476 -3.369 -1.024) 3.554 10.746 ( -0.476 -3.369 1.024) 3.554 11.636 ( -9.713 -13.925 -3.729) 17.383 11.636 ( -9.713 -13.925 3.729) 17.383 13.987 ( 1.860 7.558 -0.264) 7.788 13.987 ( 1.860 7.558 0.264) 7.788 15.358 ( -4.882 3.564 -5.839) 8.404 15.358 ( -4.882 3.564 5.839) 8.404 16.003 ( 3.779 -6.719 -4.202) 8.780 16.003 ( 3.779 -6.719 4.202) 8.780 ======================= Grid point 556 (74/81) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.015 ( -4.155 12.629 -0.674) 13.312 3.015 ( -4.155 12.629 0.674) 13.312 3.357 ( 1.634 7.015 -4.868) 8.694 3.357 ( 1.634 7.015 4.868) 8.694 3.762 ( 0.092 -1.343 -5.138) 5.312 3.762 ( 0.092 -1.343 5.139) 5.312 4.150 ( -6.794 13.759 -3.189) 15.673 4.150 ( -6.794 13.759 3.189) 15.673 5.485 ( 3.085 -0.435 -1.507) 3.461 5.485 ( 3.085 -0.435 1.507) 3.461 5.891 ( 7.933 -4.321 -5.154) 10.400 5.891 ( 7.933 -4.321 5.154) 10.400 6.855 ( -1.857 6.524 -1.149) 6.880 6.855 ( -1.857 6.524 1.149) 6.880 7.488 ( 0.548 1.563 -1.367) 2.148 7.488 ( 0.548 1.563 1.367) 2.148 7.718 ( 1.991 -0.574 -1.275) 2.433 7.718 ( 1.991 -0.574 1.275) 2.433 10.507 ( -2.991 -2.293 -1.217) 3.961 10.507 ( -2.991 -2.293 1.217) 3.961 10.763 ( 2.674 -0.978 -1.110) 3.056 10.763 ( 2.674 -0.978 1.110) 3.056 11.385 ( -3.193 -9.393 -4.668) 10.964 11.385 ( -3.193 -9.393 4.668) 10.964 14.069 ( -1.738 7.356 -0.380) 7.568 14.069 ( -1.738 7.356 0.380) 7.568 15.319 ( -2.940 2.868 -5.288) 6.695 15.319 ( -2.940 2.868 5.288) 6.695 16.000 ( 3.585 -6.431 -3.056) 7.971 16.000 ( 3.585 -6.431 3.056) 7.971 ======================= Grid point 580 (75/81) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( 8.415 14.575 -5.199) 17.614 2.756 ( 8.415 14.575 5.199) 17.614 2.878 ( 9.317 16.137 -4.025) 19.063 2.878 ( 9.317 16.137 4.025) 19.063 3.642 ( 3.011 5.216 -1.348) 6.172 3.642 ( 3.011 5.216 1.348) 6.172 4.050 ( 7.357 12.743 -11.498) 18.673 4.050 ( 7.357 12.743 11.498) 18.673 5.183 ( 8.202 14.206 -3.096) 16.693 5.183 ( 8.202 14.206 3.096) 16.693 5.307 ( 2.963 5.132 -4.772) 7.609 5.307 ( 2.963 5.132 4.772) 7.609 6.693 ( 4.305 7.457 -0.409) 8.620 6.693 ( 4.305 7.457 0.409) 8.620 7.388 ( 0.875 1.516 -4.328) 4.669 7.388 ( 0.875 1.516 4.328) 4.669 7.515 ( 3.109 5.385 -3.771) 7.272 7.515 ( 3.109 5.385 3.771) 7.272 10.804 ( -4.986 -8.637 -1.712) 10.119 10.804 ( -4.986 -8.637 1.712) 10.119 10.983 ( -6.898 -11.948 -3.805) 14.311 10.983 ( -6.898 -11.948 3.805) 14.311 11.993 ( -9.672 -16.752 -3.482) 19.654 11.993 ( -9.672 -16.752 3.482) 19.654 13.862 ( 3.959 6.858 -1.504) 8.060 13.862 ( 3.959 6.858 1.504) 8.060 15.503 ( 1.417 2.455 -1.705) 3.307 15.503 ( 1.417 2.455 1.705) 3.307 15.908 ( -2.151 -3.726 -0.692) 4.358 15.908 ( -2.151 -3.726 0.692) 4.358 ======================= Grid point 582 (76/81) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.998 ( 4.571 11.150 -5.655) 13.311 2.998 ( 4.571 11.150 5.655) 13.311 3.213 ( 7.143 17.210 -3.980) 19.053 3.213 ( 7.143 17.210 3.980) 19.053 3.713 ( 1.982 0.351 -2.877) 3.511 3.713 ( 1.982 0.351 2.877) 3.511 4.278 ( 2.259 14.117 -9.667) 17.259 4.278 ( 2.259 14.117 9.667) 17.259 5.355 ( 2.445 4.948 -1.378) 5.689 5.355 ( 2.445 4.948 1.378) 5.689 5.500 ( 10.582 3.461 -6.460) 12.872 5.500 ( 10.582 3.461 6.460) 12.872 6.841 ( 2.901 8.199 -0.319) 8.703 6.841 ( 2.901 8.199 0.319) 8.703 7.430 ( 1.674 1.553 -2.432) 3.336 7.430 ( 1.674 1.553 2.432) 3.336 7.618 ( 3.129 3.458 -1.929) 5.047 7.618 ( 3.129 3.458 1.929) 5.047 10.683 ( -2.451 -3.886 -0.752) 4.656 10.683 ( -2.451 -3.886 0.752) 4.656 10.748 ( -5.900 -8.338 -2.544) 10.526 10.748 ( -5.900 -8.338 2.544) 10.526 11.652 ( -9.365 -15.706 -3.128) 18.551 11.652 ( -9.365 -15.706 3.128) 18.551 14.018 ( 4.071 8.509 -0.724) 9.460 14.018 ( 4.071 8.509 0.724) 9.460 15.495 ( -4.862 3.103 -3.888) 6.956 15.495 ( -4.862 3.103 3.888) 6.956 15.860 ( 2.780 -6.839 -2.608) 7.829 15.860 ( 2.780 -6.839 2.608) 7.829 ======================= Grid point 584 (77/81) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.156 ( 1.286 8.986 -3.473) 9.720 3.156 ( 1.286 8.986 3.473) 9.720 3.449 ( 0.676 13.834 -3.975) 14.409 3.449 ( 0.676 13.834 3.975) 14.409 3.737 ( 1.493 -0.975 -4.927) 5.240 3.737 ( 1.493 -0.975 4.927) 5.240 4.417 ( -4.214 16.205 -7.299) 18.266 4.417 ( -4.214 16.205 7.299) 18.266 5.430 ( 2.584 0.696 -1.492) 3.064 5.430 ( 2.584 0.696 1.492) 3.064 5.679 ( 9.508 -4.455 -4.238) 11.323 5.679 ( 9.508 -4.455 4.238) 11.323 6.954 ( -0.147 8.313 -0.382) 8.323 6.954 ( -0.147 8.313 0.382) 8.323 7.467 ( 1.883 -0.844 -0.963) 2.277 7.467 ( 1.883 -0.844 0.963) 2.277 7.695 ( 1.776 2.578 -1.388) 3.425 7.695 ( 1.776 2.578 1.388) 3.425 10.541 ( -4.703 -4.836 -0.636) 6.776 10.541 ( -4.703 -4.836 0.636) 6.776 10.707 ( 2.578 -0.222 -0.181) 2.594 10.707 ( 2.578 -0.222 0.181) 2.594 11.355 ( -6.332 -12.998 -3.592) 14.898 11.355 ( -6.332 -12.998 3.592) 14.898 14.161 ( 1.248 8.724 -0.126) 8.814 14.161 ( 1.248 8.724 0.126) 8.814 15.427 ( -5.407 3.104 -3.094) 6.961 15.427 ( -5.407 3.104 3.094) 6.961 15.852 ( 4.352 -7.581 -1.668) 8.899 15.852 ( 4.352 -7.581 1.668) 8.899 ======================= Grid point 586 (78/81) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.217 ( -3.738 6.475 -1.283) 7.586 3.217 ( -3.738 6.475 1.283) 7.586 3.522 ( -4.534 7.852 -1.237) 9.151 3.522 ( -4.534 7.852 1.237) 9.151 3.749 ( -0.329 0.570 -7.051) 7.082 3.749 ( -0.329 0.570 7.051) 7.082 4.463 ( -9.145 15.840 -5.909) 19.221 4.463 ( -9.145 15.840 5.909) 19.221 5.457 ( 1.116 -1.933 -1.274) 2.570 5.457 ( 1.116 -1.933 1.274) 2.570 5.741 ( 5.617 -9.728 -3.355) 11.724 5.741 ( 5.617 -9.728 3.355) 11.724 6.998 ( -4.059 7.030 -0.454) 8.130 6.998 ( -4.059 7.030 0.454) 8.130 7.479 ( 1.507 -2.609 -0.348) 3.033 7.479 ( 1.507 -2.609 0.348) 3.033 7.725 ( -0.791 1.369 -1.943) 2.505 7.725 ( -0.791 1.369 1.943) 2.505 10.471 ( 0.685 -1.186 -1.124) 1.772 10.471 ( 0.685 -1.186 1.124) 1.772 10.746 ( 0.369 -0.639 -0.530) 0.908 10.746 ( 0.369 -0.639 0.530) 0.908 11.213 ( 3.982 -6.897 -4.213) 9.010 11.213 ( 3.982 -6.897 4.213) 9.010 14.221 ( -3.862 6.689 -0.071) 7.724 14.221 ( -3.862 6.689 0.071) 7.724 15.391 ( -2.458 4.257 -2.405) 5.472 15.391 ( -2.458 4.257 2.405) 5.472 15.852 ( 4.404 -7.628 -0.990) 8.864 15.852 ( 4.404 -7.628 0.990) 8.864 ======================= Grid point 614 (79/81) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( 4.223 7.314 -4.814) 9.721 3.185 ( 4.223 7.314 4.814) 9.721 3.539 ( 6.956 12.048 -6.515) 15.362 3.539 ( 6.956 12.048 6.515) 15.362 3.706 ( 0.138 0.239 -0.070) 0.284 3.706 ( 0.138 0.239 0.070) 0.284 4.558 ( 7.115 12.323 -9.265) 16.980 4.558 ( 7.115 12.323 9.265) 16.980 5.420 ( 0.868 1.504 -0.887) 1.950 5.420 ( 0.868 1.504 0.887) 1.950 5.539 ( 0.193 0.334 -2.710) 2.738 5.539 ( 0.193 0.334 2.710) 2.738 7.005 ( 4.225 7.318 -0.112) 8.451 7.005 ( 4.225 7.318 0.112) 8.451 7.438 ( -0.510 -0.883 -0.826) 1.312 7.438 ( -0.510 -0.883 0.826) 1.312 7.695 ( 2.173 3.764 -1.061) 4.474 7.695 ( 2.173 3.764 1.061) 4.474 10.562 ( -4.032 -6.984 -0.283) 8.070 10.562 ( -4.032 -6.984 0.283) 8.070 10.680 ( 0.715 1.239 -0.770) 1.624 10.680 ( 0.715 1.239 0.770) 1.624 11.344 ( -7.917 -13.713 -3.100) 16.136 11.344 ( -7.917 -13.713 3.100) 16.136 14.195 ( 4.650 8.054 -0.336) 9.306 14.195 ( 4.650 8.054 0.336) 9.306 15.523 ( -0.312 -0.540 -2.329) 2.411 15.523 ( -0.312 -0.540 2.329) 2.411 15.743 ( -2.259 -3.913 -0.437) 4.540 15.743 ( -2.259 -3.913 0.437) 4.540 ======================= Grid point 616 (80/81) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.297 ( 0.829 4.919 -2.724) 5.684 3.297 ( 0.829 4.919 2.724) 5.684 3.617 ( -1.255 0.746 -1.804) 2.321 3.617 ( -1.255 0.746 1.804) 2.321 3.795 ( 1.151 7.211 -11.831) 13.903 3.795 ( 1.151 7.211 11.831) 13.903 4.753 ( -2.523 15.481 -8.294) 17.743 4.753 ( -2.523 15.481 8.294) 17.743 5.427 ( -0.036 -0.687 -1.120) 1.315 5.427 ( -0.036 -0.687 1.120) 1.315 5.531 ( 4.688 -9.119 -1.580) 10.374 5.531 ( 4.688 -9.119 1.580) 10.374 7.125 ( -0.441 8.085 -0.234) 8.101 7.125 ( -0.441 8.085 0.234) 8.101 7.406 ( 1.010 -4.730 -0.163) 4.839 7.406 ( 1.010 -4.730 0.163) 4.839 7.755 ( 0.398 2.682 -2.889) 3.962 7.755 ( 0.398 2.682 2.889) 3.962 10.456 ( -1.417 -3.130 -1.171) 3.630 10.456 ( -1.417 -3.130 1.171) 3.630 10.738 ( 1.936 2.981 -0.759) 3.635 10.738 ( 1.936 2.981 0.759) 3.635 11.113 ( -2.778 -10.020 -3.083) 10.845 11.113 ( -2.778 -10.020 3.083) 10.845 14.322 ( 0.471 6.162 -0.333) 6.189 14.322 ( 0.471 6.162 0.333) 6.189 15.492 ( -3.641 3.372 -0.347) 4.974 15.492 ( -3.641 3.372 0.347) 4.974 15.701 ( 3.198 -6.843 -0.593) 7.577 15.701 ( 3.198 -6.843 0.593) 7.577 ======================= Grid point 646 (81/81) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.352 ( -0.000 -0.000 0.000) 0.000 3.352 ( -0.000 -0.000 0.000) 0.000 3.608 ( -0.000 -0.000 0.000) 0.000 3.608 ( -0.000 -0.000 0.000) 0.000 3.887 ( -0.000 -0.000 -14.283) 14.283 3.887 ( -0.000 -0.000 14.283) 14.283 4.962 ( -0.000 -0.000 -8.816) 8.816 4.962 ( -0.000 -0.000 8.816) 8.816 5.382 ( -0.000 -0.000 0.000) 0.000 5.382 ( -0.000 -0.000 0.000) 0.000 5.424 ( -0.000 -0.000 0.000) 0.000 5.424 ( -0.000 -0.000 0.000) 0.000 7.272 ( -0.000 -0.000 0.000) 0.000 7.272 ( 0.000 0.000 -0.000) 0.000 7.293 ( -0.000 -0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.786 ( -0.000 -0.000 -3.652) 3.652 7.786 ( -0.000 -0.000 3.652) 3.652 10.422 ( -0.000 -0.000 -1.541) 1.541 10.422 ( -0.000 -0.000 1.541) 1.541 10.792 ( -0.000 -0.000 -0.000) 0.000 10.792 ( -0.000 -0.000 0.000) 0.000 10.985 ( -0.000 -0.000 0.000) 0.000 10.985 ( -0.000 -0.000 0.000) 0.000 14.390 ( -0.000 -0.000 -0.577) 0.577 14.390 ( -0.000 -0.000 0.577) 0.577 15.569 ( -0.000 -0.000 -0.000) 0.000 15.569 ( -0.000 -0.000 0.000) 0.000 15.585 ( -0.000 -0.000 0.000) 0.000 15.585 ( -0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/27000 10.0 10465.537 10465.537 8511.257 -0.000 -0.000 0.000 3/27000 20.0 2183.547 2183.547 1744.489 0.000 -0.000 0.000 3/27000 30.0 818.818 818.818 593.447 0.000 -0.000 0.000 3/27000 40.0 420.094 420.094 282.929 0.000 -0.000 0.000 3/27000 50.0 259.332 259.332 164.145 0.000 -0.000 0.000 3/27000 60.0 180.266 180.266 108.851 0.000 -0.000 0.000 3/27000 70.0 135.433 135.433 79.159 0.000 -0.000 0.000 3/27000 80.0 107.192 107.192 61.324 0.000 -0.000 0.000 3/27000 90.0 87.998 87.998 49.656 0.000 -0.000 0.000 3/27000 100.0 74.223 74.223 41.519 0.000 -0.000 0.000 3/27000 110.0 63.930 63.930 35.565 0.000 -0.000 0.000 3/27000 120.0 55.999 55.999 31.044 0.000 -0.000 0.000 3/27000 130.0 49.736 49.736 27.510 0.000 -0.000 0.000 3/27000 140.0 44.686 44.686 24.680 0.000 -0.000 0.000 3/27000 150.0 40.543 40.543 22.369 0.000 -0.000 0.000 3/27000 160.0 37.092 37.092 20.451 0.000 -0.000 0.000 3/27000 170.0 34.179 34.179 18.835 0.000 -0.000 0.000 3/27000 180.0 31.691 31.691 17.456 0.000 -0.000 0.000 3/27000 190.0 29.543 29.543 16.268 0.000 -0.000 0.000 3/27000 200.0 27.672 27.672 15.233 0.000 -0.000 0.000 3/27000 210.0 26.028 26.028 14.325 0.000 -0.000 0.000 3/27000 220.0 24.572 24.572 13.520 0.000 -0.000 0.000 3/27000 230.0 23.274 23.274 12.804 0.000 -0.000 0.000 3/27000 240.0 22.110 22.110 12.161 0.000 -0.000 0.000 3/27000 250.0 21.060 21.060 11.582 0.000 -0.000 0.000 3/27000 260.0 20.109 20.109 11.057 0.000 -0.000 0.000 3/27000 270.0 19.242 19.242 10.579 0.000 -0.000 0.000 3/27000 280.0 18.449 18.449 10.142 0.000 -0.000 0.000 3/27000 290.0 17.721 17.721 9.740 0.000 -0.000 0.000 3/27000 300.0 17.050 17.050 9.370 0.000 -0.000 0.000 3/27000 310.0 16.429 16.429 9.028 0.000 -0.000 0.000 3/27000 320.0 15.854 15.854 8.711 0.000 -0.000 0.000 3/27000 330.0 15.319 15.319 8.416 0.000 -0.000 0.000 3/27000 340.0 14.819 14.819 8.141 0.000 -0.000 0.000 3/27000 350.0 14.353 14.353 7.884 0.000 -0.000 0.000 3/27000 360.0 13.915 13.915 7.643 0.000 -0.000 0.000 3/27000 370.0 13.504 13.504 7.417 0.000 -0.000 0.000 3/27000 380.0 13.118 13.118 7.204 0.000 -0.000 0.000 3/27000 390.0 12.753 12.753 7.003 0.000 -0.000 0.000 3/27000 400.0 12.409 12.409 6.814 0.000 -0.000 0.000 3/27000 410.0 12.084 12.084 6.635 0.000 -0.000 0.000 3/27000 420.0 11.775 11.775 6.465 0.000 -0.000 0.000 3/27000 430.0 11.482 11.482 6.304 0.000 -0.000 0.000 3/27000 440.0 11.204 11.204 6.151 0.000 -0.000 0.000 3/27000 450.0 10.939 10.939 6.005 0.000 -0.000 0.000 3/27000 460.0 10.687 10.687 5.866 0.000 -0.000 0.000 3/27000 470.0 10.447 10.447 5.734 0.000 -0.000 0.000 3/27000 480.0 10.217 10.217 5.607 0.000 -0.000 0.000 3/27000 490.0 9.997 9.997 5.487 0.000 -0.000 0.000 3/27000 500.0 9.787 9.787 5.371 0.000 -0.000 0.000 3/27000 510.0 9.585 9.585 5.260 0.000 -0.000 0.000 3/27000 520.0 9.392 9.392 5.154 0.000 -0.000 0.000 3/27000 530.0 9.207 9.207 5.052 0.000 -0.000 0.000 3/27000 540.0 9.029 9.029 4.954 0.000 -0.000 0.000 3/27000 550.0 8.858 8.858 4.860 0.000 -0.000 0.000 3/27000 560.0 8.693 8.693 4.770 0.000 -0.000 0.000 3/27000 570.0 8.535 8.535 4.683 0.000 -0.000 0.000 3/27000 580.0 8.382 8.382 4.599 0.000 -0.000 0.000 3/27000 590.0 8.235 8.235 4.518 0.000 -0.000 0.000 3/27000 600.0 8.092 8.092 4.440 0.000 -0.000 0.000 3/27000 610.0 7.955 7.955 4.364 0.000 -0.000 0.000 3/27000 620.0 7.823 7.823 4.291 0.000 -0.000 0.000 3/27000 630.0 7.694 7.694 4.221 0.000 -0.000 0.000 3/27000 640.0 7.570 7.570 4.153 0.000 -0.000 0.000 3/27000 650.0 7.450 7.450 4.087 0.000 -0.000 0.000 3/27000 660.0 7.334 7.334 4.023 0.000 -0.000 0.000 3/27000 670.0 7.222 7.222 3.961 0.000 -0.000 0.000 3/27000 680.0 7.112 7.112 3.901 0.000 -0.000 0.000 3/27000 690.0 7.007 7.007 3.843 0.000 -0.000 0.000 3/27000 700.0 6.904 6.904 3.787 0.000 -0.000 0.000 3/27000 710.0 6.804 6.804 3.732 0.000 -0.000 0.000 3/27000 720.0 6.707 6.707 3.679 0.000 -0.000 0.000 3/27000 730.0 6.613 6.613 3.627 0.000 -0.000 0.000 3/27000 740.0 6.522 6.522 3.577 0.000 -0.000 0.000 3/27000 750.0 6.433 6.433 3.528 0.000 -0.000 0.000 3/27000 760.0 6.346 6.346 3.481 0.000 -0.000 0.000 3/27000 770.0 6.262 6.262 3.434 0.000 -0.000 0.000 3/27000 780.0 6.180 6.180 3.389 0.000 -0.000 0.000 3/27000 790.0 6.100 6.100 3.346 0.000 -0.000 0.000 3/27000 800.0 6.023 6.023 3.303 0.000 -0.000 0.000 3/27000 810.0 5.947 5.947 3.261 0.000 -0.000 0.000 3/27000 820.0 5.873 5.873 3.221 0.000 -0.000 0.000 3/27000 830.0 5.801 5.801 3.181 0.000 -0.000 0.000 3/27000 840.0 5.731 5.731 3.143 0.000 -0.000 0.000 3/27000 850.0 5.662 5.662 3.105 0.000 -0.000 0.000 3/27000 860.0 5.595 5.595 3.068 0.000 -0.000 0.000 3/27000 870.0 5.530 5.530 3.032 0.000 -0.000 0.000 3/27000 880.0 5.466 5.466 2.997 0.000 -0.000 0.000 3/27000 890.0 5.403 5.403 2.963 0.000 -0.000 0.000 3/27000 900.0 5.342 5.342 2.929 0.000 -0.000 0.000 3/27000 910.0 5.283 5.283 2.897 0.000 -0.000 0.000 3/27000 920.0 5.224 5.224 2.865 0.000 -0.000 0.000 3/27000 930.0 5.167 5.167 2.834 0.000 -0.000 0.000 3/27000 940.0 5.112 5.112 2.803 0.000 -0.000 0.000 3/27000 950.0 5.057 5.057 2.773 0.000 -0.000 0.000 3/27000 960.0 5.004 5.004 2.744 0.000 -0.000 0.000 3/27000 970.0 4.952 4.952 2.715 0.000 -0.000 0.000 3/27000 980.0 4.900 4.900 2.687 0.000 -0.000 0.000 3/27000 990.0 4.850 4.850 2.659 0.000 -0.000 0.000 3/27000 1000.0 4.801 4.801 2.632 0.000 -0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m15154.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:03:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|