----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:48:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.968492970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.968492970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.624324209999999 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 2 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 *3 Ca 0.50000000000000 0.00000000000000 0.13799641955549 40.078 4 Ca 0.00000000000000 0.50000000000000 0.86200358044451 40.078 *5 I 0.50000000000000 0.00000000000000 0.68320655252114 126.904 6 I 0.00000000000000 0.50000000000000 0.31679344747886 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.968492970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.968492970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.624324209999999 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 2 *3 Ca 0.50000000000000 0.00000000000000 0.13799641955549 40.078 > 3 4 Ca 0.00000000000000 0.50000000000000 0.86200358044451 40.078 > 4 *5 I 0.50000000000000 0.00000000000000 0.68320655252114 126.904 > 5 6 I 0.00000000000000 0.50000000000000 0.31679344747886 126.904 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.905478909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.905478909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.248648419999999 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 1 5 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 1 6 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 1 7 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 1 8 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 1 9 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 1 10 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 11 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 1 12 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 1 13 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 1 14 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 1 15 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 1 16 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 1 17 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 1 18 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 1 19 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 2 20 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 2 21 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 2 22 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 2 23 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 2 24 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 2 25 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 2 26 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 2 27 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 2 28 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 2 29 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 2 30 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 2 31 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 2 32 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 2 33 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 2 34 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 2 35 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 2 36 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 2 *37 Ca 0.16666666666667 0.00000000000000 0.06899820977774 40.078 > 3 38 Ca 0.50000000000000 0.00000000000000 0.06899820977774 40.078 > 3 39 Ca 0.83333333333333 0.00000000000000 0.06899820977774 40.078 > 3 40 Ca 0.16666666666667 0.33333333333333 0.06899820977774 40.078 > 3 41 Ca 0.50000000000000 0.33333333333333 0.06899820977774 40.078 > 3 42 Ca 0.83333333333333 0.33333333333333 0.06899820977774 40.078 > 3 43 Ca 0.16666666666667 0.66666666666667 0.06899820977774 40.078 > 3 44 Ca 0.50000000000000 0.66666666666667 0.06899820977774 40.078 > 3 45 Ca 0.83333333333333 0.66666666666667 0.06899820977774 40.078 > 3 46 Ca 0.16666666666667 0.00000000000000 0.56899820977774 40.078 > 3 47 Ca 0.50000000000000 0.00000000000000 0.56899820977774 40.078 > 3 48 Ca 0.83333333333333 0.00000000000000 0.56899820977774 40.078 > 3 49 Ca 0.16666666666667 0.33333333333333 0.56899820977774 40.078 > 3 50 Ca 0.50000000000000 0.33333333333333 0.56899820977774 40.078 > 3 51 Ca 0.83333333333333 0.33333333333333 0.56899820977774 40.078 > 3 52 Ca 0.16666666666667 0.66666666666667 0.56899820977774 40.078 > 3 53 Ca 0.50000000000000 0.66666666666667 0.56899820977774 40.078 > 3 54 Ca 0.83333333333333 0.66666666666667 0.56899820977774 40.078 > 3 55 Ca 0.00000000000000 0.16666666666667 0.43100179022225 40.078 > 4 56 Ca 0.33333333333333 0.16666666666667 0.43100179022225 40.078 > 4 57 Ca 0.66666666666667 0.16666666666667 0.43100179022225 40.078 > 4 58 Ca 0.00000000000000 0.50000000000000 0.43100179022225 40.078 > 4 59 Ca 0.33333333333333 0.50000000000000 0.43100179022225 40.078 > 4 60 Ca 0.66666666666667 0.50000000000000 0.43100179022225 40.078 > 4 61 Ca 0.00000000000000 0.83333333333333 0.43100179022225 40.078 > 4 62 Ca 0.33333333333333 0.83333333333333 0.43100179022225 40.078 > 4 63 Ca 0.66666666666667 0.83333333333333 0.43100179022225 40.078 > 4 64 Ca 0.00000000000000 0.16666666666667 0.93100179022225 40.078 > 4 65 Ca 0.33333333333333 0.16666666666667 0.93100179022225 40.078 > 4 66 Ca 0.66666666666667 0.16666666666667 0.93100179022225 40.078 > 4 67 Ca 0.00000000000000 0.50000000000000 0.93100179022225 40.078 > 4 68 Ca 0.33333333333333 0.50000000000000 0.93100179022225 40.078 > 4 69 Ca 0.66666666666667 0.50000000000000 0.93100179022225 40.078 > 4 70 Ca 0.00000000000000 0.83333333333333 0.93100179022225 40.078 > 4 71 Ca 0.33333333333333 0.83333333333333 0.93100179022225 40.078 > 4 72 Ca 0.66666666666667 0.83333333333333 0.93100179022225 40.078 > 4 *73 I 0.16666666666667 0.00000000000000 0.34160327626057 126.904 > 5 74 I 0.50000000000000 0.00000000000000 0.34160327626057 126.904 > 5 75 I 0.83333333333333 0.00000000000000 0.34160327626057 126.904 > 5 76 I 0.16666666666667 0.33333333333333 0.34160327626057 126.904 > 5 77 I 0.50000000000000 0.33333333333333 0.34160327626057 126.904 > 5 78 I 0.83333333333333 0.33333333333333 0.34160327626057 126.904 > 5 79 I 0.16666666666667 0.66666666666667 0.34160327626057 126.904 > 5 80 I 0.50000000000000 0.66666666666667 0.34160327626057 126.904 > 5 81 I 0.83333333333333 0.66666666666667 0.34160327626057 126.904 > 5 82 I 0.16666666666667 0.00000000000000 0.84160327626057 126.904 > 5 83 I 0.50000000000000 0.00000000000000 0.84160327626057 126.904 > 5 84 I 0.83333333333333 0.00000000000000 0.84160327626057 126.904 > 5 85 I 0.16666666666667 0.33333333333333 0.84160327626057 126.904 > 5 86 I 0.50000000000000 0.33333333333333 0.84160327626057 126.904 > 5 87 I 0.83333333333333 0.33333333333333 0.84160327626057 126.904 > 5 88 I 0.16666666666667 0.66666666666667 0.84160327626057 126.904 > 5 89 I 0.50000000000000 0.66666666666667 0.84160327626057 126.904 > 5 90 I 0.83333333333333 0.66666666666667 0.84160327626057 126.904 > 5 91 I 0.00000000000000 0.16666666666667 0.15839672373943 126.904 > 6 92 I 0.33333333333333 0.16666666666667 0.15839672373943 126.904 > 6 93 I 0.66666666666667 0.16666666666667 0.15839672373943 126.904 > 6 94 I 0.00000000000000 0.50000000000000 0.15839672373943 126.904 > 6 95 I 0.33333333333333 0.50000000000000 0.15839672373943 126.904 > 6 96 I 0.66666666666667 0.50000000000000 0.15839672373943 126.904 > 6 97 I 0.00000000000000 0.83333333333333 0.15839672373943 126.904 > 6 98 I 0.33333333333333 0.83333333333333 0.15839672373943 126.904 > 6 99 I 0.66666666666667 0.83333333333333 0.15839672373943 126.904 > 6 100 I 0.00000000000000 0.16666666666667 0.65839672373943 126.904 > 6 101 I 0.33333333333333 0.16666666666667 0.65839672373943 126.904 > 6 102 I 0.66666666666667 0.16666666666667 0.65839672373943 126.904 > 6 103 I 0.00000000000000 0.50000000000000 0.65839672373943 126.904 > 6 104 I 0.33333333333333 0.50000000000000 0.65839672373943 126.904 > 6 105 I 0.66666666666667 0.50000000000000 0.65839672373943 126.904 > 6 106 I 0.00000000000000 0.83333333333333 0.65839672373943 126.904 > 6 107 I 0.33333333333333 0.83333333333333 0.65839672373943 126.904 > 6 108 I 0.66666666666667 0.83333333333333 0.65839672373943 126.904 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9113488 0.0000000 0.0000000 0.0000000 4.9113488 0.0000000 0.0000000 0.0000000 4.6633587 -------------------------- Born effective charges -------------------------- 1 H -0.9483318 0.0000000 0.0000000 0.0000000 -0.9483318 0.0000000 0.0000000 0.0000000 -0.9029367 2 H -0.9483318 0.0000000 0.0000000 0.0000000 -0.9483318 0.0000000 0.0000000 0.0000000 -0.9029367 3 Ca 2.3238713 0.0000000 0.0000000 0.0000000 2.3238713 0.0000000 0.0000000 0.0000000 1.8713516 4 Ca 2.3238713 0.0000000 0.0000000 0.0000000 2.3238713 0.0000000 0.0000000 0.0000000 1.8713516 5 I -1.3755396 0.0000000 0.0000000 0.0000000 -1.3755396 0.0000000 0.0000000 0.0000000 -0.9684149 6 I -1.3755396 0.0000000 0.0000000 0.0000000 -1.3755396 0.0000000 0.0000000 0.0000000 -0.9684149 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 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): 0.113 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:48:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:48:07]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.968492970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.968492970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.624324209999999 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 2 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 3 Ca 0.50000000000000 0.00000000000000 0.13799641955549 40.078 4 Ca 0.00000000000000 0.50000000000000 0.86200358044451 40.078 5 I 0.50000000000000 0.00000000000000 0.68320655252114 126.904 6 I 0.00000000000000 0.50000000000000 0.31679344747886 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.905478909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.905478909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.248648419999999 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 1 5 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 1 6 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 1 7 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 1 8 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 1 9 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 1 10 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 11 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 1 12 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 1 13 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 1 14 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 1 15 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 1 16 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 1 17 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 1 18 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 1 19 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 19 20 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 19 21 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 19 22 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 19 23 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 19 24 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 19 25 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 19 26 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 19 27 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 19 28 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 19 29 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 19 30 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 19 31 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 19 32 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 19 33 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 19 34 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 19 35 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 19 36 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 19 37 Ca 0.16666666666667 0.00000000000000 0.06899820977774 40.078 > 37 38 Ca 0.50000000000000 0.00000000000000 0.06899820977774 40.078 > 37 39 Ca 0.83333333333333 0.00000000000000 0.06899820977774 40.078 > 37 40 Ca 0.16666666666667 0.33333333333333 0.06899820977774 40.078 > 37 41 Ca 0.50000000000000 0.33333333333333 0.06899820977774 40.078 > 37 42 Ca 0.83333333333333 0.33333333333333 0.06899820977774 40.078 > 37 43 Ca 0.16666666666667 0.66666666666667 0.06899820977774 40.078 > 37 44 Ca 0.50000000000000 0.66666666666667 0.06899820977774 40.078 > 37 45 Ca 0.83333333333333 0.66666666666667 0.06899820977774 40.078 > 37 46 Ca 0.16666666666667 0.00000000000000 0.56899820977774 40.078 > 37 47 Ca 0.50000000000000 0.00000000000000 0.56899820977774 40.078 > 37 48 Ca 0.83333333333333 0.00000000000000 0.56899820977774 40.078 > 37 49 Ca 0.16666666666667 0.33333333333333 0.56899820977774 40.078 > 37 50 Ca 0.50000000000000 0.33333333333333 0.56899820977774 40.078 > 37 51 Ca 0.83333333333333 0.33333333333333 0.56899820977774 40.078 > 37 52 Ca 0.16666666666667 0.66666666666667 0.56899820977774 40.078 > 37 53 Ca 0.50000000000000 0.66666666666667 0.56899820977774 40.078 > 37 54 Ca 0.83333333333333 0.66666666666667 0.56899820977774 40.078 > 37 55 Ca 0.00000000000000 0.16666666666667 0.43100179022225 40.078 > 55 56 Ca 0.33333333333333 0.16666666666667 0.43100179022225 40.078 > 55 57 Ca 0.66666666666667 0.16666666666667 0.43100179022225 40.078 > 55 58 Ca 0.00000000000000 0.50000000000000 0.43100179022225 40.078 > 55 59 Ca 0.33333333333333 0.50000000000000 0.43100179022225 40.078 > 55 60 Ca 0.66666666666667 0.50000000000000 0.43100179022225 40.078 > 55 61 Ca 0.00000000000000 0.83333333333333 0.43100179022225 40.078 > 55 62 Ca 0.33333333333333 0.83333333333333 0.43100179022225 40.078 > 55 63 Ca 0.66666666666667 0.83333333333333 0.43100179022225 40.078 > 55 64 Ca 0.00000000000000 0.16666666666667 0.93100179022225 40.078 > 55 65 Ca 0.33333333333333 0.16666666666667 0.93100179022225 40.078 > 55 66 Ca 0.66666666666667 0.16666666666667 0.93100179022225 40.078 > 55 67 Ca 0.00000000000000 0.50000000000000 0.93100179022225 40.078 > 55 68 Ca 0.33333333333333 0.50000000000000 0.93100179022225 40.078 > 55 69 Ca 0.66666666666667 0.50000000000000 0.93100179022225 40.078 > 55 70 Ca 0.00000000000000 0.83333333333333 0.93100179022225 40.078 > 55 71 Ca 0.33333333333333 0.83333333333333 0.93100179022225 40.078 > 55 72 Ca 0.66666666666667 0.83333333333333 0.93100179022225 40.078 > 55 73 I 0.16666666666667 0.00000000000000 0.34160327626057 126.904 > 73 74 I 0.50000000000000 0.00000000000000 0.34160327626057 126.904 > 73 75 I 0.83333333333333 0.00000000000000 0.34160327626057 126.904 > 73 76 I 0.16666666666667 0.33333333333333 0.34160327626057 126.904 > 73 77 I 0.50000000000000 0.33333333333333 0.34160327626057 126.904 > 73 78 I 0.83333333333333 0.33333333333333 0.34160327626057 126.904 > 73 79 I 0.16666666666667 0.66666666666667 0.34160327626057 126.904 > 73 80 I 0.50000000000000 0.66666666666667 0.34160327626057 126.904 > 73 81 I 0.83333333333333 0.66666666666667 0.34160327626057 126.904 > 73 82 I 0.16666666666667 0.00000000000000 0.84160327626057 126.904 > 73 83 I 0.50000000000000 0.00000000000000 0.84160327626057 126.904 > 73 84 I 0.83333333333333 0.00000000000000 0.84160327626057 126.904 > 73 85 I 0.16666666666667 0.33333333333333 0.84160327626057 126.904 > 73 86 I 0.50000000000000 0.33333333333333 0.84160327626057 126.904 > 73 87 I 0.83333333333333 0.33333333333333 0.84160327626057 126.904 > 73 88 I 0.16666666666667 0.66666666666667 0.84160327626057 126.904 > 73 89 I 0.50000000000000 0.66666666666667 0.84160327626057 126.904 > 73 90 I 0.83333333333333 0.66666666666667 0.84160327626057 126.904 > 73 91 I 0.00000000000000 0.16666666666667 0.15839672373943 126.904 > 91 92 I 0.33333333333333 0.16666666666667 0.15839672373943 126.904 > 91 93 I 0.66666666666667 0.16666666666667 0.15839672373943 126.904 > 91 94 I 0.00000000000000 0.50000000000000 0.15839672373943 126.904 > 91 95 I 0.33333333333333 0.50000000000000 0.15839672373943 126.904 > 91 96 I 0.66666666666667 0.50000000000000 0.15839672373943 126.904 > 91 97 I 0.00000000000000 0.83333333333333 0.15839672373943 126.904 > 91 98 I 0.33333333333333 0.83333333333333 0.15839672373943 126.904 > 91 99 I 0.66666666666667 0.83333333333333 0.15839672373943 126.904 > 91 100 I 0.00000000000000 0.16666666666667 0.65839672373943 126.904 > 91 101 I 0.33333333333333 0.16666666666667 0.65839672373943 126.904 > 91 102 I 0.66666666666667 0.16666666666667 0.65839672373943 126.904 > 91 103 I 0.00000000000000 0.50000000000000 0.65839672373943 126.904 > 91 104 I 0.33333333333333 0.50000000000000 0.65839672373943 126.904 > 91 105 I 0.66666666666667 0.50000000000000 0.65839672373943 126.904 > 91 106 I 0.00000000000000 0.83333333333333 0.65839672373943 126.904 > 91 107 I 0.33333333333333 0.83333333333333 0.65839672373943 126.904 > 91 108 I 0.66666666666667 0.83333333333333 0.65839672373943 126.904 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9113488 0.0000000 0.0000000 0.0000000 4.9113488 0.0000000 0.0000000 0.0000000 4.6633587 -------------------------- Born effective charges -------------------------- 1 H -0.9483318 0.0000000 0.0000000 0.0000000 -0.9483318 0.0000000 0.0000000 0.0000000 -0.9029367 2 H -0.9483318 0.0000000 0.0000000 0.0000000 -0.9483318 0.0000000 0.0000000 0.0000000 -0.9029367 3 Ca 2.3238713 0.0000000 0.0000000 0.0000000 2.3238713 0.0000000 0.0000000 0.0000000 1.8713516 4 Ca 2.3238713 0.0000000 0.0000000 0.0000000 2.3238713 0.0000000 0.0000000 0.0000000 1.8713516 5 I -1.3755396 0.0000000 0.0000000 0.0000000 -1.3755396 0.0000000 0.0000000 0.0000000 -0.9684149 6 I -1.3755396 0.0000000 0.0000000 0.0000000 -1.3755396 0.0000000 0.0000000 0.0000000 -0.9684149 ---------------------------------------------------------------------------- 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:48:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:48:11]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.968492970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.968492970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.624324209999999 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 2 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 3 Ca 0.50000000000000 0.00000000000000 0.13799641955549 40.078 4 Ca 0.00000000000000 0.50000000000000 0.86200358044451 40.078 5 I 0.50000000000000 0.00000000000000 0.68320655252114 126.904 6 I 0.00000000000000 0.50000000000000 0.31679344747886 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.905478909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.905478909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.248648419999999 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 1 5 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 1 6 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 1 7 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 1 8 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 1 9 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 1 10 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 1 11 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 1 12 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 1 13 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 1 14 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 1 15 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 1 16 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 1 17 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 1 18 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 1 19 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 19 20 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 19 21 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 19 22 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 19 23 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 19 24 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 19 25 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 19 26 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 19 27 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 19 28 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 19 29 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 19 30 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 19 31 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 19 32 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 19 33 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 19 34 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 19 35 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 19 36 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 19 37 Ca 0.16666666666667 0.00000000000000 0.06899820977774 40.078 > 37 38 Ca 0.50000000000000 0.00000000000000 0.06899820977774 40.078 > 37 39 Ca 0.83333333333333 0.00000000000000 0.06899820977774 40.078 > 37 40 Ca 0.16666666666667 0.33333333333333 0.06899820977774 40.078 > 37 41 Ca 0.50000000000000 0.33333333333333 0.06899820977774 40.078 > 37 42 Ca 0.83333333333333 0.33333333333333 0.06899820977774 40.078 > 37 43 Ca 0.16666666666667 0.66666666666667 0.06899820977774 40.078 > 37 44 Ca 0.50000000000000 0.66666666666667 0.06899820977774 40.078 > 37 45 Ca 0.83333333333333 0.66666666666667 0.06899820977774 40.078 > 37 46 Ca 0.16666666666667 0.00000000000000 0.56899820977774 40.078 > 37 47 Ca 0.50000000000000 0.00000000000000 0.56899820977774 40.078 > 37 48 Ca 0.83333333333333 0.00000000000000 0.56899820977774 40.078 > 37 49 Ca 0.16666666666667 0.33333333333333 0.56899820977774 40.078 > 37 50 Ca 0.50000000000000 0.33333333333333 0.56899820977774 40.078 > 37 51 Ca 0.83333333333333 0.33333333333333 0.56899820977774 40.078 > 37 52 Ca 0.16666666666667 0.66666666666667 0.56899820977774 40.078 > 37 53 Ca 0.50000000000000 0.66666666666667 0.56899820977774 40.078 > 37 54 Ca 0.83333333333333 0.66666666666667 0.56899820977774 40.078 > 37 55 Ca 0.00000000000000 0.16666666666667 0.43100179022225 40.078 > 55 56 Ca 0.33333333333333 0.16666666666667 0.43100179022225 40.078 > 55 57 Ca 0.66666666666667 0.16666666666667 0.43100179022225 40.078 > 55 58 Ca 0.00000000000000 0.50000000000000 0.43100179022225 40.078 > 55 59 Ca 0.33333333333333 0.50000000000000 0.43100179022225 40.078 > 55 60 Ca 0.66666666666667 0.50000000000000 0.43100179022225 40.078 > 55 61 Ca 0.00000000000000 0.83333333333333 0.43100179022225 40.078 > 55 62 Ca 0.33333333333333 0.83333333333333 0.43100179022225 40.078 > 55 63 Ca 0.66666666666667 0.83333333333333 0.43100179022225 40.078 > 55 64 Ca 0.00000000000000 0.16666666666667 0.93100179022225 40.078 > 55 65 Ca 0.33333333333333 0.16666666666667 0.93100179022225 40.078 > 55 66 Ca 0.66666666666667 0.16666666666667 0.93100179022225 40.078 > 55 67 Ca 0.00000000000000 0.50000000000000 0.93100179022225 40.078 > 55 68 Ca 0.33333333333333 0.50000000000000 0.93100179022225 40.078 > 55 69 Ca 0.66666666666667 0.50000000000000 0.93100179022225 40.078 > 55 70 Ca 0.00000000000000 0.83333333333333 0.93100179022225 40.078 > 55 71 Ca 0.33333333333333 0.83333333333333 0.93100179022225 40.078 > 55 72 Ca 0.66666666666667 0.83333333333333 0.93100179022225 40.078 > 55 73 I 0.16666666666667 0.00000000000000 0.34160327626057 126.904 > 73 74 I 0.50000000000000 0.00000000000000 0.34160327626057 126.904 > 73 75 I 0.83333333333333 0.00000000000000 0.34160327626057 126.904 > 73 76 I 0.16666666666667 0.33333333333333 0.34160327626057 126.904 > 73 77 I 0.50000000000000 0.33333333333333 0.34160327626057 126.904 > 73 78 I 0.83333333333333 0.33333333333333 0.34160327626057 126.904 > 73 79 I 0.16666666666667 0.66666666666667 0.34160327626057 126.904 > 73 80 I 0.50000000000000 0.66666666666667 0.34160327626057 126.904 > 73 81 I 0.83333333333333 0.66666666666667 0.34160327626057 126.904 > 73 82 I 0.16666666666667 0.00000000000000 0.84160327626057 126.904 > 73 83 I 0.50000000000000 0.00000000000000 0.84160327626057 126.904 > 73 84 I 0.83333333333333 0.00000000000000 0.84160327626057 126.904 > 73 85 I 0.16666666666667 0.33333333333333 0.84160327626057 126.904 > 73 86 I 0.50000000000000 0.33333333333333 0.84160327626057 126.904 > 73 87 I 0.83333333333333 0.33333333333333 0.84160327626057 126.904 > 73 88 I 0.16666666666667 0.66666666666667 0.84160327626057 126.904 > 73 89 I 0.50000000000000 0.66666666666667 0.84160327626057 126.904 > 73 90 I 0.83333333333333 0.66666666666667 0.84160327626057 126.904 > 73 91 I 0.00000000000000 0.16666666666667 0.15839672373943 126.904 > 91 92 I 0.33333333333333 0.16666666666667 0.15839672373943 126.904 > 91 93 I 0.66666666666667 0.16666666666667 0.15839672373943 126.904 > 91 94 I 0.00000000000000 0.50000000000000 0.15839672373943 126.904 > 91 95 I 0.33333333333333 0.50000000000000 0.15839672373943 126.904 > 91 96 I 0.66666666666667 0.50000000000000 0.15839672373943 126.904 > 91 97 I 0.00000000000000 0.83333333333333 0.15839672373943 126.904 > 91 98 I 0.33333333333333 0.83333333333333 0.15839672373943 126.904 > 91 99 I 0.66666666666667 0.83333333333333 0.15839672373943 126.904 > 91 100 I 0.00000000000000 0.16666666666667 0.65839672373943 126.904 > 91 101 I 0.33333333333333 0.16666666666667 0.65839672373943 126.904 > 91 102 I 0.66666666666667 0.16666666666667 0.65839672373943 126.904 > 91 103 I 0.00000000000000 0.50000000000000 0.65839672373943 126.904 > 91 104 I 0.33333333333333 0.50000000000000 0.65839672373943 126.904 > 91 105 I 0.66666666666667 0.50000000000000 0.65839672373943 126.904 > 91 106 I 0.00000000000000 0.83333333333333 0.65839672373943 126.904 > 91 107 I 0.33333333333333 0.83333333333333 0.65839672373943 126.904 > 91 108 I 0.66666666666667 0.83333333333333 0.65839672373943 126.904 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9113488 0.0000000 0.0000000 0.0000000 4.9113488 0.0000000 0.0000000 0.0000000 4.6633587 -------------------------- Born effective charges -------------------------- 1 H -0.9483318 0.0000000 0.0000000 0.0000000 -0.9483318 0.0000000 0.0000000 0.0000000 -0.9029367 2 H -0.9483318 0.0000000 0.0000000 0.0000000 -0.9483318 0.0000000 0.0000000 0.0000000 -0.9029367 3 Ca 2.3238713 0.0000000 0.0000000 0.0000000 2.3238713 0.0000000 0.0000000 0.0000000 1.8713516 4 Ca 2.3238713 0.0000000 0.0000000 0.0000000 2.3238713 0.0000000 0.0000000 0.0000000 1.8713516 5 I -1.3755396 0.0000000 0.0000000 0.0000000 -1.3755396 0.0000000 0.0000000 0.0000000 -0.9684149 6 I -1.3755396 0.0000000 0.0000000 0.0000000 -1.3755396 0.0000000 0.0000000 0.0000000 -0.9684149 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 13 13 6 ] 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: 0.81, Number of G-points: 305, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 112 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 1.778 ( -0.000 0.000 0.000) 0.000 1.778 ( -0.000 0.000 0.000) 0.000 2.102 ( -0.000 0.000 0.000) 0.000 3.803 ( 0.000 -0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 -0.000) 0.000 5.472 ( -0.000 0.000 0.000) 0.000 5.472 ( -0.000 0.000 0.000) 0.000 6.115 ( 0.000 0.000 -0.000) 0.000 24.810 ( 0.000 0.000 -0.000) 0.000 24.810 ( 0.000 0.000 0.000) 0.000 26.079 ( 0.000 0.000 0.000) 0.000 27.583 ( -0.000 0.000 0.000) 0.000 27.583 ( -0.000 0.000 0.000) 0.000 28.607 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 18.489 0.000 0.000) 18.489 0.451 ( 22.659 0.000 0.000) 22.659 0.810 ( 40.146 0.000 0.000) 40.146 1.784 ( 0.643 0.000 0.000) 0.643 1.867 ( 8.260 0.000 0.000) 8.260 2.066 ( -3.549 0.000 0.000) 3.549 3.829 ( 2.634 0.000 0.000) 2.634 3.961 ( -7.296 0.000 0.000) 7.296 4.778 ( 6.624 0.000 0.000) 6.624 5.453 ( -1.998 0.000 0.000) 1.998 5.629 ( 14.956 0.000 0.000) 14.956 6.087 ( -2.484 0.000 0.000) 2.484 24.856 ( 4.638 0.000 0.000) 4.638 26.072 ( -0.579 0.000 0.000) 0.579 27.383 ( 6.851 0.000 0.000) 6.851 27.547 ( -3.640 0.000 0.000) 3.640 27.572 ( -1.390 0.000 0.000) 1.390 28.518 ( -8.612 0.000 0.000) 8.612 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 23.177 0.000 0.000) 23.177 0.867 ( 20.060 0.000 0.000) 20.060 1.521 ( 31.889 0.000 0.000) 31.889 1.802 ( 1.140 0.000 0.000) 1.140 1.985 ( -3.660 0.000 0.000) 3.660 2.046 ( 8.824 0.000 0.000) 8.824 3.810 ( -7.132 0.000 0.000) 7.132 3.905 ( 5.242 0.000 0.000) 5.242 4.924 ( 6.879 0.000 0.000) 6.879 5.395 ( -3.964 0.000 0.000) 3.964 5.992 ( 21.087 0.000 0.000) 21.087 6.051 ( 0.153 0.000 0.000) 0.153 24.988 ( 8.924 0.000 0.000) 8.924 26.060 ( -0.620 0.000 0.000) 0.620 27.442 ( -7.147 0.000 0.000) 7.147 27.504 ( -6.537 0.000 0.000) 6.537 27.556 ( 10.317 0.000 0.000) 10.317 28.319 ( -10.256 0.000 0.000) 10.256 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 24.853 0.000 0.000) 24.853 1.221 ( 16.224 0.000 0.000) 16.224 1.813 ( -2.353 0.000 0.000) 2.353 1.827 ( 1.331 0.000 0.000) 1.331 2.154 ( 21.682 0.000 0.000) 21.682 2.165 ( 2.697 0.000 0.000) 2.697 3.719 ( -1.662 0.000 0.000) 1.662 4.031 ( 7.670 0.000 0.000) 7.670 4.975 ( -2.738 0.000 0.000) 2.738 5.300 ( -5.859 0.000 0.000) 5.859 6.148 ( 10.502 0.000 0.000) 10.502 6.404 ( 20.553 0.000 0.000) 20.553 25.197 ( 12.543 0.000 0.000) 12.543 26.053 ( 0.060 0.000 0.000) 0.060 27.272 ( -10.384 0.000 0.000) 10.384 27.295 ( -14.770 0.000 0.000) 14.770 27.757 ( 9.906 0.000 0.000) 9.906 28.173 ( -4.413 0.000 0.000) 4.413 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 11.853 0.000 0.000) 11.853 1.666 ( 23.604 0.000 0.000) 23.604 1.745 ( -3.114 0.000 0.000) 3.114 1.851 ( 1.044 0.000 0.000) 1.044 2.145 ( -4.228 0.000 0.000) 4.228 2.515 ( 14.295 0.000 0.000) 14.295 3.752 ( 4.711 0.000 0.000) 4.711 4.199 ( 9.602 0.000 0.000) 9.602 4.828 ( -11.402 0.000 0.000) 11.402 5.169 ( -7.622 0.000 0.000) 7.622 6.430 ( 17.089 0.000 0.000) 17.089 6.762 ( 15.848 0.000 0.000) 15.848 25.468 ( 15.247 0.000 0.000) 15.247 26.067 ( 1.531 0.000 0.000) 1.531 26.971 ( -17.466 0.000 0.000) 17.466 27.043 ( -13.198 0.000 0.000) 13.198 27.926 ( 7.314 0.000 0.000) 7.314 28.132 ( -0.558 0.000 0.000) 0.558 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 7.679 0.000 0.000) 7.679 1.712 ( -0.114 0.000 0.000) 0.114 1.863 ( 0.113 0.000 0.000) 0.113 1.976 ( -2.938 0.000 0.000) 2.938 2.144 ( 15.909 0.000 0.000) 15.909 2.696 ( 4.215 0.000 0.000) 4.215 3.883 ( 8.468 0.000 0.000) 8.468 4.398 ( 10.722 0.000 0.000) 10.722 4.572 ( -14.137 0.000 0.000) 14.137 5.006 ( -9.159 0.000 0.000) 9.159 6.755 ( 15.371 0.000 0.000) 15.371 7.002 ( 8.516 0.000 0.000) 8.516 25.781 ( 16.885 0.000 0.000) 16.885 26.118 ( 3.856 0.000 0.000) 3.856 26.651 ( -15.082 0.000 0.000) 15.082 26.764 ( -15.422 0.000 0.000) 15.422 28.039 ( 4.402 0.000 0.000) 4.402 28.130 ( 0.084 0.000 0.000) 0.084 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 3.641 0.000 0.000) 3.641 1.795 ( 4.199 0.000 0.000) 4.199 1.849 ( -6.739 0.000 0.000) 6.739 1.850 ( -1.603 0.000 0.000) 1.603 2.474 ( 14.665 0.000 0.000) 14.665 2.678 ( -5.950 0.000 0.000) 5.950 4.071 ( 10.827 0.000 0.000) 10.827 4.304 ( -13.163 0.000 0.000) 13.163 4.609 ( 10.922 0.000 0.000) 10.922 4.816 ( -10.327 0.000 0.000) 10.327 6.995 ( 8.800 0.000 0.000) 8.800 7.084 ( -0.182 0.000 0.000) 0.182 26.116 ( 17.412 0.000 0.000) 17.412 26.222 ( 7.069 0.000 0.000) 7.069 26.397 ( -11.030 0.000 0.000) 11.030 26.450 ( -16.882 0.000 0.000) 16.882 28.101 ( 2.129 0.000 0.000) 2.129 28.127 ( -0.640 0.000 0.000) 0.640 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 13.692 13.692 0.000) 19.364 0.699 ( 17.346 17.346 0.000) 24.531 1.084 ( 25.772 25.772 0.000) 36.447 1.867 ( 4.350 4.350 0.000) 6.152 1.878 ( 4.413 4.413 0.000) 6.241 2.031 ( -3.331 -3.331 0.000) 4.710 3.891 ( -6.324 -6.324 0.000) 8.943 3.902 ( 4.947 4.947 0.000) 6.996 4.803 ( 3.994 3.994 0.000) 5.648 5.572 ( 4.993 4.993 0.000) 7.062 5.635 ( 6.869 6.869 0.000) 9.714 6.065 ( -1.830 -1.830 0.000) 2.589 24.788 ( -1.067 -1.067 0.000) 1.509 26.070 ( -0.467 -0.467 0.000) 0.661 27.458 ( -6.423 -6.423 0.000) 9.083 27.542 ( 11.056 11.056 0.000) 15.635 27.605 ( 0.199 0.199 0.000) 0.281 28.445 ( -6.873 -6.873 0.000) 9.720 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 21.218 8.611 0.000) 22.899 1.031 ( 16.707 14.265 0.000) 21.968 1.634 ( 26.835 11.177 0.000) 29.070 1.889 ( 1.094 8.105 0.000) 8.179 1.957 ( -2.909 -2.567 0.000) 3.879 2.051 ( 8.878 0.547 0.000) 8.894 3.760 ( -6.128 -4.532 0.000) 7.622 3.999 ( 5.325 8.139 0.000) 9.726 4.910 ( 5.245 -0.948 0.000) 5.330 5.529 ( -4.557 12.985 0.000) 13.761 5.960 ( 20.407 -3.304 0.000) 20.673 6.047 ( 1.173 -0.094 0.000) 1.177 24.852 ( 6.912 -9.592 0.000) 11.823 26.057 ( -0.793 -0.521 0.000) 0.949 27.306 ( -9.290 -9.883 0.000) 13.564 27.542 ( -7.442 -0.685 0.000) 7.473 27.756 ( 11.050 16.666 0.000) 19.997 28.302 ( -6.334 -1.118 0.000) 6.432 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 23.400 5.467 0.000) 24.030 1.334 ( 14.221 10.695 0.000) 17.794 1.815 ( -3.301 -0.153 0.000) 3.305 1.914 ( 1.426 8.050 0.000) 8.175 2.174 ( 3.064 1.023 0.000) 3.230 2.184 ( 21.151 3.521 0.000) 21.442 3.686 ( -0.937 -2.991 0.000) 3.134 4.118 ( 7.157 8.280 0.000) 10.944 4.940 ( -3.111 -3.428 0.000) 4.629 5.419 ( -6.727 11.644 0.000) 13.447 6.156 ( 10.558 1.047 0.000) 10.610 6.363 ( 20.244 -4.231 0.000) 20.681 25.035 ( 11.627 -13.563 0.000) 17.864 26.045 ( -0.256 -0.944 0.000) 0.978 27.096 ( -12.441 -12.411 0.000) 17.573 27.313 ( -15.290 -3.423 0.000) 15.668 27.961 ( 9.742 18.108 0.000) 20.562 28.233 ( -0.877 5.959 0.000) 6.023 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 9.514 7.005 0.000) 11.814 1.680 ( 20.673 2.392 0.000) 20.811 1.759 ( -1.291 1.739 0.000) 2.166 1.947 ( 2.301 8.197 0.000) 8.514 2.166 ( -3.234 2.393 0.000) 4.023 2.525 ( 13.353 1.129 0.000) 13.400 3.730 ( 5.145 -1.988 0.000) 5.516 4.277 ( 9.122 7.491 0.000) 11.803 4.796 ( -10.861 -3.154 0.000) 11.310 5.271 ( -8.502 9.964 0.000) 13.099 6.430 ( 16.286 0.054 0.000) 16.286 6.717 ( 15.771 -4.566 0.000) 16.418 25.293 ( 14.780 -15.516 0.000) 21.429 26.052 ( 1.163 -1.554 0.000) 1.941 26.828 ( -14.921 -13.025 0.000) 19.806 26.994 ( -16.844 -5.431 0.000) 17.698 28.124 ( 6.943 18.044 0.000) 19.334 28.244 ( 1.448 10.412 0.000) 10.512 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 2.635 0.809 0.000) 2.756 1.801 ( 4.912 7.710 0.000) 9.142 1.904 ( 1.672 3.637 0.000) 4.003 1.997 ( -3.025 2.577 0.000) 3.974 2.199 ( 13.683 5.428 0.000) 14.720 2.694 ( 3.968 -0.098 0.000) 3.969 3.868 ( 8.747 -1.367 0.000) 8.853 4.468 ( 10.366 6.812 0.000) 12.404 4.553 ( -13.426 -1.943 0.000) 13.566 5.092 ( -9.876 8.416 0.000) 12.976 6.738 ( 14.541 -1.652 0.000) 14.634 6.957 ( 8.638 -4.503 0.000) 9.741 25.600 ( 16.656 -16.508 0.000) 23.451 26.096 ( 3.558 -2.177 0.000) 4.171 26.536 ( -14.795 -12.993 0.000) 19.691 26.673 ( -16.161 -6.518 0.000) 17.426 28.229 ( 3.925 17.458 0.000) 17.893 28.274 ( 1.367 13.169 0.000) 13.240 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 4.311 0.777 0.000) 4.380 1.845 ( -6.071 1.366 0.000) 6.222 1.888 ( 3.521 7.837 0.000) 8.592 1.937 ( -1.828 6.882 0.000) 7.121 2.492 ( 13.389 1.851 0.000) 13.517 2.679 ( -5.433 0.130 0.000) 5.435 4.060 ( 10.933 -1.005 0.000) 10.979 4.291 ( -12.917 -1.141 0.000) 12.967 4.679 ( 11.026 6.758 0.000) 12.932 4.891 ( -10.765 7.292 0.000) 13.002 6.964 ( 8.196 -3.093 0.000) 8.760 7.043 ( 0.164 -4.036 0.000) 4.040 25.930 ( 17.107 -16.916 0.000) 24.058 26.198 ( 7.158 -2.666 0.000) 7.638 26.249 ( -15.440 -15.870 0.000) 22.142 26.386 ( -12.571 -3.971 0.000) 13.183 28.280 ( 1.481 16.503 0.000) 16.570 28.291 ( 0.267 15.111 0.000) 15.113 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 16.494 16.494 0.000) 23.326 1.325 ( 14.770 14.770 0.000) 20.887 1.845 ( 0.790 0.790 0.000) 1.117 1.975 ( 13.201 13.201 0.000) 18.669 2.052 ( 3.862 3.862 0.000) 5.462 2.085 ( 6.448 6.448 0.000) 9.118 3.667 ( -4.173 -4.173 0.000) 5.902 4.164 ( 8.138 8.138 0.000) 11.508 4.898 ( -0.622 -0.622 0.000) 0.880 5.836 ( 8.162 8.162 0.000) 11.543 5.884 ( 4.881 4.881 0.000) 6.902 6.071 ( 3.320 3.320 0.000) 4.695 24.737 ( -1.417 -1.417 0.000) 2.004 26.039 ( -1.186 -1.186 0.000) 1.678 27.087 ( -12.618 -12.618 0.000) 17.845 27.433 ( -10.515 -10.515 0.000) 14.870 28.081 ( 15.506 15.506 0.000) 21.928 28.310 ( 2.373 2.373 0.000) 3.356 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 19.495 11.514 0.000) 22.641 1.582 ( 11.135 13.603 0.000) 17.579 1.796 ( -2.111 -1.672 0.000) 2.693 2.081 ( 1.150 7.283 0.000) 7.374 2.218 ( 4.671 4.344 0.000) 6.379 2.300 ( 16.384 8.262 0.000) 18.349 3.626 ( 0.433 -2.550 0.000) 2.586 4.311 ( 7.315 10.506 0.000) 12.802 4.854 ( -4.591 -5.096 0.000) 6.859 5.712 ( -8.889 17.323 0.000) 19.470 6.199 ( 10.019 3.677 0.000) 10.672 6.246 ( 19.646 -7.454 0.000) 21.013 24.792 ( 6.576 -9.687 0.000) 11.708 26.017 ( -0.941 -1.875 0.000) 2.098 26.820 ( -14.819 -15.693 0.000) 21.584 27.165 ( -16.150 -11.194 0.000) 19.651 28.342 ( 11.349 19.181 0.000) 22.287 28.385 ( 4.947 9.168 0.000) 10.418 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 0.801 4.084 0.000) 4.161 1.770 ( 16.654 6.613 0.000) 17.919 1.849 ( 7.369 8.436 0.000) 11.201 2.100 ( 0.559 6.374 0.000) 6.399 2.261 ( 0.797 7.856 0.000) 7.896 2.565 ( 10.457 3.020 0.000) 10.884 3.690 ( 5.956 -1.614 0.000) 6.171 4.460 ( 8.344 10.550 0.000) 13.451 4.715 ( -9.511 -4.909 0.000) 10.704 5.520 ( -10.720 14.655 0.000) 18.157 6.439 ( 13.846 1.159 0.000) 13.895 6.594 ( 15.677 -7.729 0.000) 17.479 24.974 ( 11.856 -15.363 0.000) 19.405 26.009 ( 0.349 -2.779 0.000) 2.800 26.518 ( -16.160 -18.015 0.000) 24.201 26.840 ( -16.746 -10.047 0.000) 19.529 28.486 ( 5.094 13.533 0.000) 14.460 28.520 ( 7.125 20.807 0.000) 21.994 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 2.032 2.720 0.000) 3.395 1.965 ( 1.109 2.354 0.000) 2.602 1.985 ( 5.929 10.675 0.000) 12.211 2.101 ( 0.352 7.980 0.000) 7.988 2.340 ( 9.011 8.537 0.000) 12.413 2.697 ( 3.141 0.596 0.000) 3.197 3.842 ( 9.297 -1.020 0.000) 9.353 4.503 ( -11.950 -2.903 0.000) 12.298 4.638 ( 10.020 9.882 0.000) 14.073 5.302 ( -11.704 12.249 0.000) 16.941 6.699 ( 12.136 -2.121 0.000) 12.320 6.837 ( 9.045 -7.498 0.000) 11.749 25.238 ( 15.077 -18.878 0.000) 24.160 26.037 ( 2.757 -3.773 0.000) 4.673 26.200 ( -16.602 -19.842 0.000) 25.872 26.533 ( -14.584 -8.234 0.000) 16.748 28.575 ( 3.966 16.642 0.000) 17.108 28.621 ( 3.335 21.073 0.000) 21.335 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 4.824 3.301 0.000) 5.845 1.890 ( -5.982 3.024 0.000) 6.703 2.072 ( 3.009 10.575 0.000) 10.994 2.105 ( -0.563 10.044 0.000) 10.060 2.545 ( 10.017 3.567 0.000) 10.633 2.687 ( -4.145 0.782 0.000) 4.218 4.040 ( 11.049 -0.726 0.000) 11.072 4.266 ( -12.125 -1.255 0.000) 12.189 4.846 ( 11.308 9.717 0.000) 14.909 5.072 ( -11.886 10.511 0.000) 15.867 6.884 ( 6.447 -4.815 0.000) 8.047 6.937 ( 1.185 -6.587 0.000) 6.693 25.548 ( 16.647 -20.734 0.000) 26.590 25.875 ( -16.899 -21.023 0.000) 26.973 26.123 ( 6.291 -4.849 0.000) 7.943 26.287 ( -10.631 -6.272 0.000) 12.343 28.635 ( 2.147 18.908 0.000) 19.030 28.654 ( 0.251 20.397 0.000) 20.399 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 13.949 13.949 0.000) 19.727 1.757 ( -1.164 -1.164 0.000) 1.646 1.838 ( 11.621 11.621 0.000) 16.434 2.164 ( 2.396 2.396 0.000) 3.389 2.340 ( 6.440 6.440 0.000) 9.107 2.479 ( 9.403 9.403 0.000) 13.298 3.610 ( 1.279 1.279 0.000) 1.809 4.499 ( 8.745 8.745 0.000) 12.367 4.747 ( -6.011 -6.011 0.000) 8.500 5.966 ( -0.913 -0.913 0.000) 1.291 6.167 ( 8.435 8.435 0.000) 11.928 6.308 ( 7.577 7.577 0.000) 10.715 24.688 ( -1.055 -1.055 0.000) 1.493 25.978 ( -1.884 -1.884 0.000) 2.664 26.497 ( -17.415 -17.415 0.000) 24.629 26.908 ( -14.604 -14.604 0.000) 20.653 28.570 ( 9.552 9.552 0.000) 13.509 28.667 ( 14.083 14.083 0.000) 19.916 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 0.486 2.249 0.000) 2.300 1.908 ( 10.011 6.752 0.000) 12.075 2.043 ( 9.201 10.246 0.000) 13.771 2.209 ( 2.775 5.792 0.000) 6.422 2.434 ( 3.487 8.642 0.000) 9.319 2.637 ( 6.425 4.187 0.000) 7.669 3.684 ( 6.284 1.334 0.000) 6.424 4.615 ( -7.405 -4.758 0.000) 8.802 4.658 ( 7.703 8.949 0.000) 11.807 5.780 ( -12.646 10.029 0.000) 16.140 6.450 ( 14.898 -5.484 0.000) 15.875 6.482 ( 9.910 3.411 0.000) 10.480 24.741 ( 6.231 -8.237 0.000) 10.328 25.951 ( -0.754 -3.035 0.000) 3.127 26.153 ( -17.968 -19.296 0.000) 26.367 26.621 ( -14.600 -12.177 0.000) 19.012 28.746 ( 8.385 12.954 0.000) 15.430 28.885 ( 8.470 16.266 0.000) 18.340 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 3.042 4.135 0.000) 5.134 2.005 ( 0.133 1.924 0.000) 1.929 2.191 ( 6.035 10.002 0.000) 11.682 2.276 ( 3.235 9.407 0.000) 9.948 2.509 ( 5.144 8.405 0.000) 9.855 2.719 ( 1.862 1.561 0.000) 2.430 3.841 ( 9.540 1.217 0.000) 9.617 4.449 ( -9.542 -2.428 0.000) 9.845 4.822 ( 9.355 8.514 0.000) 12.649 5.523 ( -13.620 9.259 0.000) 16.469 6.668 ( 8.557 -0.873 0.000) 8.601 6.690 ( 9.429 -6.771 0.000) 11.608 24.915 ( 11.364 -13.819 0.000) 17.892 25.807 ( -17.605 -20.150 0.000) 26.757 25.957 ( 1.557 -4.330 0.000) 4.601 26.357 ( -12.356 -9.708 0.000) 15.714 28.890 ( 6.350 15.405 0.000) 16.662 29.000 ( 3.574 17.462 0.000) 17.824 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 4.818 4.584 0.000) 6.651 1.954 ( -4.457 3.361 0.000) 5.582 2.277 ( 2.892 10.069 0.000) 10.476 2.305 ( -0.107 10.082 0.000) 10.083 2.625 ( 5.899 4.521 0.000) 7.433 2.711 ( -2.580 1.701 0.000) 3.090 4.041 ( 10.786 0.948 0.000) 10.828 4.251 ( -10.712 -0.153 0.000) 10.713 5.024 ( 11.429 7.926 0.000) 13.908 5.262 ( -13.026 8.210 0.000) 15.398 6.793 ( 3.911 -4.181 0.000) 5.725 6.807 ( 2.592 -6.170 0.000) 6.693 25.170 ( 14.654 -17.627 0.000) 22.923 25.474 ( -16.570 -19.695 0.000) 25.738 26.018 ( 4.898 -5.785 0.000) 7.580 26.150 ( -8.788 -7.538 0.000) 11.578 28.988 ( 3.704 16.985 0.000) 17.384 29.029 ( -0.444 17.684 0.000) 17.690 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 3.152 3.152 0.000) 4.458 2.008 ( 3.329 3.329 0.000) 4.709 2.224 ( 8.305 8.305 0.000) 11.745 2.335 ( 6.799 6.799 0.000) 9.615 2.570 ( 5.275 5.275 0.000) 7.460 2.712 ( 3.190 3.190 0.000) 4.511 3.752 ( 5.707 5.707 0.000) 8.071 4.520 ( -4.989 -4.989 0.000) 7.056 4.814 ( 7.230 7.230 0.000) 10.224 5.818 ( -6.354 -6.354 0.000) 8.986 6.458 ( 6.273 6.273 0.000) 8.871 6.569 ( 5.258 5.258 0.000) 7.436 24.658 ( -0.464 -0.464 0.000) 0.656 25.782 ( -18.734 -18.734 0.000) 26.495 25.899 ( -2.090 -2.090 0.000) 2.956 26.383 ( -11.987 -11.987 0.000) 16.952 28.978 ( 10.833 10.833 0.000) 15.321 29.142 ( 10.244 10.244 0.000) 14.487 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 4.092 4.757 0.000) 6.275 2.040 ( 0.091 1.560 0.000) 1.563 2.361 ( 5.784 7.480 0.000) 9.456 2.444 ( 3.874 7.487 0.000) 8.430 2.650 ( 3.519 5.985 0.000) 6.943 2.753 ( 0.971 1.856 0.000) 2.095 3.897 ( 8.957 4.682 0.000) 10.106 4.412 ( -6.460 -1.472 0.000) 6.625 4.956 ( 7.909 5.324 0.000) 9.534 5.614 ( -12.832 -0.506 0.000) 12.842 6.610 ( 7.627 -0.883 0.000) 7.678 6.670 ( 4.732 1.123 0.000) 4.864 24.715 ( 5.991 -6.812 0.000) 9.071 25.434 ( -17.026 -18.070 0.000) 24.827 25.878 ( 0.070 -3.604 0.000) 3.604 26.168 ( -9.957 -9.463 0.000) 13.737 29.161 ( 7.896 12.356 0.000) 14.663 29.285 ( 4.610 11.787 0.000) 12.656 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 4.022 4.498 0.000) 6.034 2.015 ( -2.513 2.846 0.000) 3.797 2.447 ( 3.038 7.250 0.000) 7.861 2.478 ( -0.138 7.392 0.000) 7.393 2.713 ( 2.783 4.349 0.000) 5.163 2.751 ( -1.100 2.422 0.000) 2.660 4.083 ( 9.816 3.489 0.000) 10.418 4.265 ( -8.662 1.592 0.000) 8.807 5.133 ( 10.513 3.194 0.000) 10.987 5.361 ( -12.753 1.562 0.000) 12.849 6.719 ( 3.274 -2.595 0.000) 4.177 6.735 ( 1.514 -1.649 0.000) 2.239 24.880 ( 10.868 -12.057 0.000) 16.233 25.127 ( -14.437 -15.852 0.000) 21.440 25.908 ( 3.202 -5.292 0.000) 6.185 26.005 ( -6.758 -7.222 0.000) 9.891 29.280 ( 4.368 12.976 0.000) 13.692 29.326 ( -0.241 12.755 0.000) 12.757 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 4.227 4.227 0.000) 5.977 2.062 ( 0.649 0.649 0.000) 0.917 2.481 ( 4.948 4.948 0.000) 6.997 2.553 ( 3.556 3.556 0.000) 5.029 2.741 ( 3.466 3.466 0.000) 4.902 2.785 ( 1.276 1.276 0.000) 1.804 4.018 ( 7.484 7.484 0.000) 10.585 4.379 ( -2.367 -2.367 0.000) 3.348 5.045 ( 4.588 4.588 0.000) 6.489 5.516 ( -8.534 -8.534 0.000) 12.069 6.644 ( 3.344 3.344 0.000) 4.730 6.702 ( 1.780 1.780 0.000) 2.518 24.649 ( -0.066 -0.066 0.000) 0.093 25.114 ( -14.768 -14.768 0.000) 20.884 25.825 ( -1.610 -1.610 0.000) 2.277 26.000 ( -7.614 -7.614 0.000) 10.768 29.364 ( 8.488 8.488 0.000) 12.004 29.457 ( 6.002 6.002 0.000) 8.488 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 2.717 3.254 0.000) 4.240 2.061 ( -0.877 1.801 0.000) 2.003 2.555 ( 2.709 4.008 0.000) 4.838 2.584 ( -0.149 3.506 0.000) 3.509 2.788 ( 1.459 3.253 0.000) 3.565 2.800 ( 0.183 2.354 0.000) 2.361 4.171 ( 7.842 5.321 0.000) 9.476 4.304 ( -5.515 2.069 0.000) 5.891 5.158 ( 7.344 -0.026 0.000) 7.344 5.328 ( -9.873 -4.270 0.000) 10.757 6.704 ( 2.351 0.679 0.000) 2.447 6.725 ( 0.244 0.320 0.000) 0.402 24.706 ( 5.760 -5.931 0.000) 8.268 24.866 ( -10.655 -10.975 0.000) 15.297 25.822 ( 1.344 -3.442 0.000) 3.695 25.880 ( -4.669 -5.436 0.000) 7.166 29.487 ( 4.130 8.232 0.000) 9.210 29.521 ( 0.679 7.319 0.000) 7.350 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 1.443 1.443 0.000) 2.040 2.082 ( 0.342 0.342 0.000) 0.484 2.608 ( 1.637 1.637 0.000) 2.315 2.620 ( 0.465 0.465 0.000) 0.658 2.833 ( 1.215 1.215 0.000) 1.718 2.834 ( 0.997 0.997 0.000) 1.410 4.271 ( 4.432 4.432 0.000) 6.268 4.323 ( -0.662 -0.662 0.000) 0.936 5.165 ( 1.555 1.555 0.000) 2.199 5.230 ( -4.909 -4.909 0.000) 6.942 6.725 ( 0.968 0.968 0.000) 1.369 6.733 ( 0.167 0.167 0.000) 0.237 24.649 ( 0.024 0.024 0.000) 0.035 24.705 ( -5.653 -5.653 0.000) 7.994 25.781 ( -0.600 -0.600 0.000) 0.849 25.801 ( -2.607 -2.607 0.000) 3.687 29.598 ( 3.222 3.222 0.000) 4.557 29.610 ( 1.956 1.956 0.000) 2.767 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 0.000 14.886) 14.886 0.307 ( 0.000 0.000 14.886) 14.886 0.393 ( -0.000 -0.000 19.416) 19.416 1.748 ( 0.000 0.000 -2.951) 2.951 1.748 ( 0.000 0.000 -2.951) 2.951 2.048 ( 0.000 0.000 -5.296) 5.296 3.809 ( 0.000 -0.000 0.485) 0.485 3.809 ( -0.000 0.000 0.485) 0.485 4.662 ( 0.000 0.000 -0.435) 0.435 5.471 ( 0.000 0.000 -0.140) 0.140 5.471 ( -0.000 0.000 -0.140) 0.140 6.128 ( 0.000 0.000 1.243) 1.243 24.814 ( 0.000 0.000 0.323) 0.323 24.814 ( 0.000 0.000 0.323) 0.323 26.079 ( 0.000 0.000 0.043) 0.043 27.583 ( 0.000 0.000 0.045) 0.045 27.583 ( 0.000 0.000 0.045) 0.045 30.652 ( -0.000 -0.000 0.651) 0.651 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 10.303 0.000 9.041) 13.708 0.544 ( 18.647 0.000 8.289) 20.406 0.889 ( 35.501 0.000 6.729) 36.133 1.755 ( 0.763 0.000 -2.841) 2.942 1.859 ( 7.903 0.000 -2.044) 8.163 2.031 ( -0.680 0.000 -3.316) 3.385 3.834 ( 2.584 0.000 0.438) 2.621 3.961 ( 1.733 0.000 0.288) 1.757 4.560 ( 1.720 0.000 -11.552) 11.679 5.452 ( -1.989 0.000 -0.132) 1.993 5.714 ( 18.084 0.000 4.126) 18.548 6.098 ( -2.546 0.000 1.097) 2.772 24.859 ( 4.611 0.000 0.299) 4.621 25.946 ( 66.114 0.000 -48.406) 81.941 26.079 ( 2.257 0.000 -2.106) 3.087 27.548 ( -3.644 0.000 0.042) 3.644 27.599 ( 1.370 0.000 0.359) 1.416 29.728 ( -60.804 0.000 40.291) 72.942 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 20.430 0.000 -0.201) 20.431 0.917 ( 18.773 0.000 4.683) 19.348 1.530 ( 27.239 0.000 0.042) 27.239 1.776 ( 1.360 0.000 -2.527) 2.870 1.928 ( 1.633 0.000 -2.743) 3.192 2.119 ( 8.414 0.000 4.161) 9.386 3.847 ( -8.415 0.000 3.670) 9.180 3.909 ( 5.167 0.000 0.320) 5.177 4.734 ( 10.974 0.000 -15.424) 18.929 5.394 ( -3.949 0.000 -0.109) 3.950 6.059 ( -0.292 0.000 0.834) 0.884 6.099 ( 21.059 0.000 8.016) 22.533 24.990 ( 8.880 0.000 0.233) 8.883 26.062 ( -0.553 0.000 0.244) 0.604 26.922 ( 33.627 0.000 -33.182) 47.242 27.443 ( -7.155 0.000 0.031) 7.155 27.619 ( 0.226 0.000 1.505) 1.521 28.778 ( -37.381 0.000 26.657) 45.912 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 23.959 0.000 -3.578) 24.225 1.252 ( 15.525 0.000 3.030) 15.818 1.738 ( -1.125 0.000 -6.258) 6.359 1.806 ( 1.619 0.000 -2.052) 2.614 2.183 ( 19.448 0.000 2.876) 19.660 2.246 ( 4.340 0.000 6.274) 7.628 3.730 ( -2.733 0.000 1.083) 2.940 4.033 ( 7.602 0.000 0.187) 7.605 4.867 ( 1.256 0.000 -9.488) 9.571 5.299 ( -5.840 0.000 -0.077) 5.841 6.139 ( 9.444 0.000 -0.409) 9.453 6.503 ( 19.864 0.000 8.255) 21.511 25.199 ( 12.493 0.000 0.145) 12.494 26.054 ( -0.118 0.000 0.084) 0.144 27.272 ( -5.694 0.000 -1.659) 5.931 27.272 ( -6.002 0.000 -1.550) 6.199 27.648 ( 7.270 0.000 -6.191) 9.549 28.272 ( -14.766 0.000 6.427) 16.104 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 11.342 0.000 1.946) 11.508 1.613 ( 21.938 0.000 -4.761) 22.449 1.704 ( 0.059 0.000 -3.398) 3.399 1.836 ( 1.362 0.000 -1.479) 2.011 2.220 ( -4.535 0.000 6.443) 7.879 2.530 ( 13.310 0.000 1.234) 13.367 3.751 ( 4.550 0.000 -0.068) 4.551 4.200 ( 9.562 0.000 0.088) 9.562 4.781 ( -9.099 0.000 -4.228) 10.033 5.168 ( -7.604 0.000 -0.044) 7.605 6.410 ( 17.049 0.000 -1.449) 17.111 6.844 ( 14.800 0.000 7.074) 16.404 25.469 ( 15.204 0.000 0.058) 15.204 26.063 ( 1.146 0.000 -0.450) 1.231 27.011 ( -18.846 0.000 3.955) 19.256 27.042 ( -13.212 0.000 -0.011) 13.212 27.851 ( 10.086 0.000 -6.607) 12.057 28.137 ( -1.947 0.000 -0.089) 1.949 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 7.266 0.000 1.084) 7.346 1.695 ( 1.581 0.000 -1.149) 1.955 1.854 ( 0.430 0.000 -0.870) 0.971 1.993 ( 5.557 0.000 -0.131) 5.558 2.148 ( 6.836 0.000 1.700) 7.044 2.693 ( 3.374 0.000 -0.376) 3.395 3.884 ( 8.671 0.000 0.069) 8.672 4.398 ( 10.705 0.000 0.037) 10.705 4.558 ( -12.998 0.000 -1.326) 13.065 5.006 ( -9.146 0.000 -0.016) 9.146 6.743 ( 16.147 0.000 -0.845) 16.169 7.060 ( 7.218 0.000 5.169) 8.878 25.781 ( 16.857 0.000 -0.007) 16.857 26.106 ( 3.450 0.000 -1.187) 3.648 26.657 ( -16.615 0.000 0.650) 16.627 26.764 ( -15.434 0.000 -0.035) 15.434 28.006 ( 5.934 0.000 -3.034) 6.665 28.127 ( 0.096 0.000 -0.390) 0.402 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 5.112 0.000 1.495) 5.326 1.799 ( 3.855 0.000 0.364) 3.872 1.847 ( -1.290 0.000 -0.264) 1.317 1.887 ( -7.685 0.000 3.454) 8.426 2.445 ( 14.982 0.000 -2.735) 15.230 2.660 ( -6.675 0.000 -1.777) 6.908 4.075 ( 10.868 0.000 0.357) 10.874 4.304 ( -12.714 0.000 0.036) 12.714 4.609 ( 10.914 0.000 0.017) 10.914 4.816 ( -10.319 0.000 0.003) 10.319 7.002 ( 9.998 0.000 0.793) 10.029 7.116 ( -1.548 0.000 2.938) 3.321 26.115 ( 17.401 0.000 -0.043) 17.401 26.204 ( 6.967 0.000 -1.682) 7.168 26.383 ( -11.617 0.000 -1.291) 11.688 26.449 ( -16.886 0.000 -0.049) 16.886 28.089 ( 2.831 0.000 -1.124) 3.046 28.123 ( -0.808 0.000 -0.383) 0.894 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 10.004 10.004 4.311) 14.791 0.767 ( 15.982 15.982 6.287) 23.461 1.130 ( 23.219 23.219 3.888) 33.066 1.836 ( 4.304 4.304 -3.093) 6.827 1.870 ( 3.087 3.087 -1.733) 4.697 2.019 ( -0.122 -0.122 -1.038) 1.052 3.904 ( 4.796 4.796 0.160) 6.785 3.923 ( -4.939 -4.939 3.174) 7.672 4.576 ( 4.918 4.918 -15.822) 17.283 5.575 ( 5.151 5.151 0.217) 7.289 5.741 ( 7.817 7.817 6.467) 12.808 6.076 ( -1.878 -1.878 1.022) 2.846 24.794 ( -0.961 -0.961 0.529) 1.458 26.070 ( -0.489 -0.489 0.013) 0.692 26.529 ( 41.302 41.302 -46.595) 74.719 27.457 ( -6.492 -6.492 -0.096) 9.182 27.665 ( 3.751 3.751 0.870) 5.376 29.286 ( -35.472 -35.472 38.066) 62.972 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 19.424 7.816 -1.267) 20.976 1.077 ( 15.820 14.038 4.413) 21.605 1.616 ( 20.797 8.353 -2.371) 22.536 1.873 ( 2.616 8.613 -1.600) 9.143 1.920 ( 2.404 -0.037 -1.853) 3.036 2.115 ( 8.578 -0.081 4.457) 9.668 3.788 ( -7.216 -5.248 2.779) 9.345 3.999 ( 5.274 7.853 0.031) 9.460 4.737 ( 9.090 0.980 -14.066) 16.776 5.545 ( -4.752 14.127 1.037) 14.941 6.049 ( 8.555 -2.440 3.961) 9.738 6.060 ( 12.313 -2.000 4.361) 13.215 24.858 ( 6.837 -9.290 0.493) 11.545 26.057 ( -0.760 -0.636 0.060) 0.992 27.186 ( 22.835 20.165 -24.269) 38.950 27.312 ( -7.622 -9.624 -1.027) 12.319 27.719 ( 1.921 7.114 0.798) 7.412 28.643 ( -27.380 -11.754 20.460) 36.144 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 22.818 5.550 -3.537) 23.748 1.366 ( 13.557 10.716 3.061) 17.550 1.741 ( -1.267 0.460 -5.903) 6.055 1.902 ( 1.232 8.711 -1.725) 8.965 2.196 ( 15.746 1.334 2.293) 15.968 2.256 ( 7.547 1.475 5.723) 9.586 3.694 ( -1.744 -3.274 0.740) 3.783 4.119 ( 7.181 8.131 0.025) 10.848 4.843 ( 0.479 -2.238 -8.427) 8.732 5.429 ( -7.089 12.515 0.737) 14.402 6.148 ( 9.717 1.058 -0.397) 9.782 6.451 ( 19.647 -5.233 7.473) 21.662 25.039 ( 11.544 -13.325 0.355) 17.633 26.045 ( -0.368 -1.021 -0.024) 1.086 27.101 ( -11.907 -12.742 0.344) 17.443 27.337 ( -10.238 0.223 2.199) 10.474 27.834 ( 11.474 17.262 -9.260) 22.702 28.301 ( -7.946 3.613 3.930) 9.572 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 8.374 6.144 1.242) 10.460 1.636 ( 20.117 3.238 -3.757) 20.720 1.726 ( 1.820 2.758 -2.629) 4.223 1.933 ( 2.235 8.786 -1.479) 9.186 2.231 ( -3.506 1.278 5.838) 6.929 2.535 ( 12.434 0.642 0.753) 12.473 3.729 ( 5.064 -1.997 -0.089) 5.445 4.277 ( 9.132 7.472 0.069) 11.800 4.754 ( -8.779 -2.626 -3.740) 9.897 5.275 ( -8.741 10.352 0.320) 13.553 6.413 ( 16.300 0.364 -1.205) 16.349 6.791 ( 14.841 -5.388 6.394) 17.034 25.296 ( 14.692 -15.361 0.208) 21.257 26.048 ( 0.871 -1.507 -0.415) 1.790 26.840 ( -14.794 -14.020 0.988) 20.406 27.017 ( -18.765 -4.924 2.483) 19.559 28.052 ( 9.598 18.302 -6.321) 21.611 28.251 ( 0.540 10.645 0.110) 10.659 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 2.937 0.697 -0.304) 3.034 1.801 ( 5.603 8.007 0.427) 9.782 1.893 ( 2.682 3.511 -1.115) 4.556 2.023 ( 1.504 3.330 1.186) 3.842 2.198 ( 8.077 5.020 0.828) 9.546 2.688 ( 3.287 -0.349 -0.614) 3.362 3.869 ( 8.945 -1.332 0.102) 9.044 4.468 ( 10.249 6.790 0.031) 12.294 4.540 ( -12.307 -1.701 -1.117) 12.474 5.093 ( -9.981 8.499 0.053) 13.109 6.729 ( 15.229 -1.391 -0.635) 15.306 7.010 ( 7.483 -5.072 4.686) 10.183 25.601 ( 16.584 -16.429 0.066) 23.344 26.086 ( 3.211 -2.010 -1.021) 3.923 26.543 ( -15.294 -13.301 0.662) 20.279 26.668 ( -16.999 -6.517 -0.408) 18.211 28.196 ( 5.374 17.473 -2.993) 18.524 28.274 ( 1.280 13.491 -0.050) 13.552 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 5.085 0.683 1.035) 5.233 1.855 ( -3.914 2.051 0.674) 4.470 1.901 ( 2.481 7.476 1.088) 7.952 1.955 ( -3.245 6.507 2.119) 7.574 2.466 ( 13.592 2.164 -2.437) 13.977 2.661 ( -6.002 0.188 -1.718) 6.246 4.064 ( 10.968 -0.993 0.368) 11.019 4.292 ( -12.513 -1.093 0.076) 12.561 4.679 ( 10.991 6.736 -0.004) 12.890 4.891 ( -10.776 7.259 -0.036) 12.993 6.971 ( 9.248 -3.063 0.809) 9.775 7.073 ( -1.043 -4.307 2.702) 5.191 25.930 ( 17.107 -16.877 -0.009) 24.031 26.182 ( 6.975 -2.499 -1.520) 7.563 26.250 ( -15.552 -15.726 0.103) 22.117 26.371 ( -12.879 -4.077 -1.441) 13.586 28.268 ( 2.219 16.485 -1.136) 16.672 28.288 ( -0.019 15.225 -0.254) 15.227 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 15.990 15.990 -2.757) 22.780 1.366 ( 14.423 14.423 3.997) 20.785 1.754 ( 2.032 2.032 -6.820) 7.401 1.991 ( 10.616 10.616 1.744) 15.114 2.053 ( 6.511 6.511 -3.131) 9.726 2.146 ( 5.330 5.330 6.790) 10.145 3.681 ( -4.877 -4.877 1.322) 7.022 4.161 ( 8.082 8.082 -0.289) 11.433 4.777 ( 2.383 2.383 -10.276) 10.815 5.842 ( 8.190 8.190 0.634) 11.600 5.980 ( 3.712 3.712 7.806) 9.407 6.077 ( 3.329 3.329 0.702) 4.760 24.747 ( -1.373 -1.373 0.829) 2.112 26.038 ( -1.169 -1.169 0.008) 1.654 27.083 ( -12.682 -12.682 -0.365) 17.939 27.436 ( -0.858 -0.858 -0.519) 1.319 27.917 ( 14.974 14.974 -9.526) 23.221 28.442 ( -6.265 -6.265 7.352) 11.513 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 19.396 11.674 -3.346) 22.884 1.612 ( 10.016 13.273 2.886) 16.877 1.746 ( 0.025 0.065 -4.074) 4.075 2.095 ( 1.481 9.912 -0.075) 10.022 2.226 ( 7.193 1.943 1.320) 7.567 2.330 ( 12.735 6.368 2.792) 14.510 3.629 ( 0.067 -2.742 0.242) 2.753 4.308 ( 7.445 10.442 -0.200) 12.826 4.788 ( -2.072 -3.285 -5.766) 6.952 5.739 ( -9.622 18.242 2.192) 20.740 6.189 ( 10.048 3.280 -0.267) 10.573 6.310 ( 18.812 -8.751 5.277) 21.408 24.800 ( 6.448 -9.555 0.734) 11.551 26.016 ( -0.965 -1.810 0.008) 2.051 26.817 ( -14.672 -15.969 -0.287) 21.688 27.221 ( -17.285 -11.408 5.556) 21.442 28.223 ( 14.499 20.425 -9.047) 26.632 28.421 ( 2.817 8.398 1.013) 8.916 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 1.695 3.392 -1.602) 4.116 1.744 ( 15.943 6.863 -2.440) 17.528 1.853 ( 8.215 10.199 0.919) 13.129 2.121 ( 1.247 9.139 0.783) 9.257 2.281 ( 0.169 4.544 2.777) 5.328 2.562 ( 9.736 2.347 -0.373) 10.022 3.690 ( 5.996 -1.555 -0.049) 6.194 4.461 ( 8.441 10.550 0.042) 13.512 4.687 ( -8.057 -4.058 -2.464) 9.352 5.533 ( -11.374 15.139 1.080) 18.966 6.430 ( 14.007 1.579 -0.587) 14.108 6.646 ( 15.040 -9.109 4.515) 18.154 24.980 ( 11.695 -15.252 0.480) 19.225 26.007 ( 0.189 -2.604 -0.179) 2.617 26.518 ( -16.054 -18.389 -0.037) 24.411 26.862 ( -18.527 -10.496 2.145) 21.401 28.452 ( 9.071 20.308 -4.639) 22.721 28.502 ( 4.823 14.857 -0.255) 15.622 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 2.755 2.884 -0.175) 3.992 1.955 ( 2.686 3.540 -0.823) 4.519 1.995 ( 6.426 10.326 0.808) 12.189 2.132 ( -0.433 7.755 2.496) 8.158 2.332 ( 7.650 8.296 -0.374) 11.291 2.686 ( 2.834 0.267 -1.170) 3.077 3.844 ( 9.466 -0.954 0.192) 9.516 4.495 ( -11.224 -2.549 -0.636) 11.527 4.639 ( 9.978 9.893 0.090) 14.051 5.305 ( -12.044 12.389 0.241) 17.280 6.696 ( 12.612 -1.748 -0.115) 12.733 6.875 ( 8.277 -8.455 3.369) 12.302 25.241 ( 14.946 -18.811 0.218) 24.027 26.031 ( 2.493 -3.488 -0.589) 4.327 26.201 ( -16.612 -20.086 0.057) 26.066 26.529 ( -15.433 -8.216 -0.332) 17.487 28.577 ( 4.218 17.689 -0.185) 18.186 28.593 ( 4.068 20.373 -2.216) 20.893 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 5.302 3.231 0.870) 6.269 1.903 ( -5.694 2.944 1.025) 6.492 2.083 ( 3.010 10.543 1.111) 11.020 2.120 ( -0.967 9.938 1.501) 10.097 2.527 ( 9.985 3.999 -1.716) 10.892 2.671 ( -4.339 0.876 -1.569) 4.697 4.045 ( 11.080 -0.688 0.409) 11.109 4.269 ( -11.847 -1.146 0.217) 11.904 4.845 ( 11.230 9.696 -0.048) 14.837 5.071 ( -11.950 10.495 -0.092) 15.905 6.892 ( 7.127 -4.792 0.832) 8.628 6.959 ( 0.400 -7.046 2.060) 7.352 25.549 ( 16.595 -20.716 0.045) 26.544 25.875 ( -16.925 -21.100 0.019) 27.049 26.112 ( 6.077 -4.520 -1.048) 7.646 26.274 ( -10.752 -6.015 -1.173) 12.376 28.634 ( 1.730 19.015 -0.105) 19.094 28.642 ( 0.981 20.359 -1.129) 20.414 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 13.868 13.868 -3.030) 19.845 1.731 ( 0.234 0.234 -2.313) 2.337 1.868 ( 11.383 11.383 3.013) 16.377 2.217 ( 2.524 2.524 4.777) 5.964 2.313 ( 6.612 6.612 -2.674) 9.726 2.480 ( 8.278 8.278 -0.063) 11.706 3.610 ( 1.260 1.260 0.036) 1.782 4.498 ( 8.858 8.858 -0.147) 12.528 4.714 ( -4.570 -4.570 -2.951) 7.104 6.023 ( -1.813 -1.813 5.230) 5.825 6.171 ( 8.275 8.275 0.346) 11.708 6.310 ( 7.583 7.583 0.129) 10.725 24.696 ( -1.135 -1.135 0.778) 1.784 25.980 ( -1.813 -1.813 0.147) 2.569 26.492 ( -17.417 -17.417 -0.491) 24.636 26.944 ( -16.025 -16.025 3.472) 22.927 28.560 ( 12.946 12.946 -2.496) 18.477 28.616 ( 12.123 12.123 -3.288) 17.457 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 1.364 2.751 -1.026) 3.237 1.889 ( 10.701 7.354 -1.909) 13.124 2.064 ( 8.639 10.588 2.169) 13.836 2.256 ( 2.117 5.580 4.274) 7.341 2.416 ( 3.922 8.072 -1.671) 9.128 2.624 ( 6.047 3.731 -1.471) 7.256 3.685 ( 6.388 1.458 0.124) 6.553 4.604 ( -6.731 -4.192 -1.020) 7.995 4.659 ( 7.952 9.179 0.078) 12.145 5.804 ( -13.875 10.612 2.089) 17.593 6.460 ( 13.974 -3.944 0.959) 14.552 6.492 ( 11.118 0.567 0.908) 11.169 24.747 ( 6.068 -8.271 0.554) 10.274 25.953 ( -0.790 -2.843 0.173) 2.956 26.149 ( -17.873 -19.382 -0.388) 26.368 26.632 ( -15.654 -12.739 1.059) 20.211 28.756 ( 8.501 13.260 0.887) 15.776 28.840 ( 9.437 16.732 -4.247) 19.674 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 3.536 4.284 0.088) 5.556 2.006 ( 1.076 2.207 -0.119) 2.458 2.204 ( 5.843 10.274 1.361) 11.897 2.302 ( 2.077 9.146 2.430) 9.688 2.497 ( 5.339 8.233 -1.022) 9.866 2.702 ( 1.912 1.411 -1.662) 2.900 3.845 ( 9.671 1.335 0.356) 9.769 4.448 ( -9.140 -2.097 -0.012) 9.377 4.824 ( 9.288 8.555 0.138) 12.628 5.528 ( -14.217 9.416 0.530) 17.061 6.670 ( 8.899 -0.812 0.438) 8.947 6.709 ( 9.096 -7.560 1.605) 11.936 24.918 ( 11.216 -13.833 0.268) 17.811 25.804 ( -17.523 -20.240 -0.224) 26.773 25.957 ( 1.393 -4.013 -0.020) 4.248 26.353 ( -12.781 -9.638 -0.285) 16.010 28.898 ( 6.079 15.491 0.733) 16.657 28.973 ( 4.434 17.644 -2.568) 18.373 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 5.065 4.469 0.691) 6.790 1.963 ( -4.379 3.161 0.801) 5.459 2.288 ( 2.893 10.120 1.157) 10.589 2.319 ( -0.353 10.069 1.323) 10.162 2.614 ( 5.787 4.736 -1.080) 7.556 2.697 ( -2.430 1.802 -1.394) 3.331 4.046 ( 10.828 1.053 0.534) 10.892 4.256 ( -10.566 0.001 0.457) 10.576 5.023 ( 11.322 7.930 -0.063) 13.823 5.261 ( -13.160 8.225 -0.090) 15.519 6.801 ( 4.162 -4.229 0.802) 5.988 6.820 ( 2.322 -6.642 1.205) 7.139 25.170 ( 14.559 -17.644 0.042) 22.876 25.473 ( -16.508 -19.745 -0.099) 25.737 26.014 ( 4.696 -5.389 -0.371) 7.158 26.144 ( -8.761 -7.186 -0.610) 11.348 28.988 ( 3.176 16.991 -0.005) 17.286 29.017 ( 0.265 17.707 -1.139) 17.746 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 3.541 3.541 -0.244) 5.014 2.002 ( 4.030 4.030 -0.652) 5.737 2.246 ( 8.126 8.126 2.215) 11.704 2.369 ( 5.988 5.988 3.385) 9.120 2.550 ( 5.436 5.436 -2.007) 7.946 2.694 ( 3.164 3.164 -1.903) 4.863 3.756 ( 5.851 5.851 0.373) 8.283 4.519 ( -4.582 -4.582 -0.055) 6.480 4.817 ( 7.290 7.290 0.242) 10.313 5.841 ( -7.133 -7.133 2.145) 10.314 6.455 ( 6.176 6.176 -0.198) 8.736 6.576 ( 5.414 5.414 0.695) 7.688 24.663 ( -0.580 -0.580 0.408) 0.916 25.778 ( -18.692 -18.692 -0.403) 26.437 25.904 ( -1.986 -1.986 0.451) 2.845 26.385 ( -12.300 -12.300 0.222) 17.397 28.990 ( 10.761 10.761 1.082) 15.257 29.108 ( 10.838 10.838 -3.246) 15.667 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 4.292 4.810 0.236) 6.451 2.043 ( 0.335 1.617 0.239) 1.668 2.378 ( 5.518 7.583 1.718) 9.534 2.465 ( 3.330 7.248 2.096) 8.247 2.635 ( 3.842 5.865 -1.455) 7.161 2.737 ( 1.173 1.987 -1.664) 2.845 3.904 ( 9.084 4.857 0.629) 10.320 4.417 ( -6.246 -1.259 0.470) 6.388 4.958 ( 7.807 5.353 0.214) 9.468 5.621 ( -13.493 -0.633 0.637) 13.523 6.611 ( 7.840 -1.361 0.089) 7.958 6.679 ( 4.722 1.189 0.824) 4.938 24.717 ( 5.872 -6.879 0.185) 9.046 25.431 ( -16.951 -18.069 -0.288) 24.777 25.883 ( 0.033 -3.354 0.513) 3.393 26.167 ( -9.985 -9.297 -0.079) 13.643 29.168 ( 7.569 12.247 0.710) 14.414 29.262 ( 5.210 12.056 -2.154) 13.309 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 4.105 4.361 0.448) 6.006 2.021 ( -2.506 2.672 0.484) 3.695 2.460 ( 2.943 7.375 1.346) 8.053 2.492 ( -0.304 7.446 1.378) 7.579 2.702 ( 2.826 4.234 -1.056) 5.199 2.739 ( -0.925 2.487 -1.246) 2.932 4.092 ( 9.855 3.663 0.796) 10.544 4.273 ( -8.566 1.755 0.749) 8.776 5.133 ( 10.379 3.201 -0.045) 10.861 5.360 ( -12.904 1.537 -0.080) 12.995 6.723 ( 3.443 -2.904 0.434) 4.525 6.742 ( 1.396 -1.748 0.697) 2.343 24.880 ( 10.778 -12.092 -0.009) 16.199 25.126 ( -14.363 -15.870 -0.156) 21.405 25.912 ( 3.053 -4.932 0.335) 5.810 26.005 ( -6.616 -6.858 0.049) 9.530 29.280 ( 3.864 12.910 -0.061) 13.476 29.315 ( 0.345 12.812 -1.067) 12.861 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 4.223 4.223 0.251) 5.977 2.066 ( 0.616 0.616 0.296) 0.920 2.498 ( 4.851 4.851 1.683) 7.063 2.570 ( 3.390 3.390 1.716) 5.092 2.726 ( 3.562 3.562 -1.502) 5.257 2.771 ( 1.401 1.401 -1.371) 2.410 4.028 ( 7.634 7.634 0.942) 10.837 4.388 ( -2.214 -2.214 0.784) 3.228 5.047 ( 4.496 4.496 0.167) 6.360 5.517 ( -8.834 -8.834 0.173) 12.494 6.641 ( 3.418 3.418 -0.222) 4.839 6.711 ( 1.680 1.680 0.794) 2.506 24.650 ( -0.139 -0.139 0.050) 0.203 25.111 ( -14.729 -14.729 -0.243) 20.831 25.834 ( -1.505 -1.505 0.846) 2.290 26.003 ( -7.398 -7.398 0.276) 10.465 29.367 ( 8.218 8.218 0.358) 11.628 29.440 ( 6.343 6.343 -1.596) 9.112 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( 2.721 3.159 0.229) 4.176 2.064 ( -0.915 1.695 0.249) 1.942 2.570 ( 2.644 4.018 1.497) 5.037 2.599 ( -0.198 3.523 1.488) 3.829 2.775 ( 1.550 3.217 -1.287) 3.796 2.788 ( 0.201 2.339 -1.220) 2.646 4.183 ( 7.867 5.477 1.113) 9.650 4.315 ( -5.408 2.217 1.033) 5.935 5.157 ( 7.205 -0.078 -0.079) 7.206 5.326 ( -9.932 -4.347 -0.180) 10.843 6.705 ( 2.576 0.611 0.091) 2.649 6.730 ( 0.035 0.204 0.501) 0.542 24.705 ( 5.702 -5.963 -0.071) 8.251 24.865 ( -10.608 -10.972 -0.164) 15.262 25.831 ( 1.284 -3.210 0.885) 3.569 25.887 ( -4.488 -5.146 0.653) 6.859 29.484 ( 3.764 8.112 -0.233) 8.946 29.511 ( 1.063 7.414 -0.928) 7.548 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 1.418 1.418 0.118) 2.009 2.084 ( 0.302 0.302 0.128) 0.446 2.623 ( 1.608 1.608 1.444) 2.694 2.635 ( 0.438 0.438 1.454) 1.581 2.820 ( 1.245 1.245 -1.259) 2.165 2.822 ( 0.993 0.993 -1.234) 1.870 4.285 ( 4.477 4.477 1.309) 6.466 4.337 ( -0.570 -0.570 1.263) 1.498 5.163 ( 1.477 1.477 -0.214) 2.100 5.227 ( -4.924 -4.924 -0.279) 6.969 6.726 ( 1.039 1.039 0.112) 1.473 6.736 ( 0.054 0.054 0.289) 0.299 24.648 ( 0.003 0.003 -0.117) 0.118 24.703 ( -5.640 -5.640 -0.148) 7.977 25.793 ( -0.553 -0.553 1.142) 1.384 25.812 ( -2.466 -2.466 1.053) 3.642 29.593 ( 3.082 3.082 -0.475) 4.384 29.603 ( 2.085 2.085 -0.723) 3.035 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 0.000 9.745) 9.745 0.552 ( 0.000 0.000 9.745) 9.745 0.724 ( 0.000 0.000 13.820) 13.820 1.679 ( -0.000 0.000 -3.545) 3.545 1.679 ( 0.000 0.000 -3.545) 3.545 1.921 ( -0.000 0.000 -6.862) 6.862 3.819 ( 0.000 0.000 0.480) 0.480 3.819 ( 0.000 0.000 0.480) 0.480 4.653 ( 0.000 0.000 -0.407) 0.407 5.468 ( 0.000 0.000 -0.141) 0.141 5.468 ( 0.000 0.000 -0.141) 0.141 6.154 ( 0.000 0.000 1.209) 1.209 24.821 ( 0.000 0.000 0.323) 0.323 24.821 ( 0.000 0.000 0.323) 0.323 26.080 ( 0.000 0.000 0.043) 0.043 27.584 ( 0.000 0.000 0.045) 0.045 27.584 ( 0.000 0.000 0.045) 0.045 30.666 ( -0.000 -0.000 0.651) 0.651 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -0.137 0.000 11.755) 11.755 0.711 ( 14.132 0.000 7.533) 16.015 0.997 ( 28.309 0.000 2.886) 28.456 1.689 ( 0.997 0.000 -3.442) 3.584 1.810 ( 8.040 0.000 -1.459) 8.171 1.944 ( 5.403 0.000 -5.518) 7.723 3.843 ( 2.487 0.000 0.434) 2.524 3.973 ( 11.329 0.000 0.783) 11.356 4.418 ( -14.427 0.000 -4.093) 14.997 5.449 ( -1.971 0.000 -0.132) 1.975 5.764 ( 23.194 0.000 1.476) 23.241 6.122 ( -2.796 0.000 1.115) 3.010 24.865 ( 4.559 0.000 0.298) 4.569 25.433 ( 52.440 0.000 -11.813) 53.754 26.076 ( -0.379 0.000 0.096) 0.391 27.549 ( -3.651 0.000 0.042) 3.652 27.605 ( 1.991 0.000 0.277) 2.010 30.134 ( -47.507 0.000 9.165) 48.383 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 12.809 0.000 2.056) 12.974 1.020 ( 16.536 0.000 5.105) 17.306 1.490 ( 16.933 0.000 -3.906) 17.378 1.717 ( 1.802 0.000 -3.144) 3.624 1.920 ( 9.944 0.000 1.771) 10.101 2.167 ( 12.915 0.000 0.739) 12.936 3.916 ( 5.019 0.000 0.319) 5.029 3.939 ( -11.798 0.000 5.293) 12.931 4.455 ( 14.156 0.000 -11.923) 18.508 5.392 ( -3.917 0.000 -0.109) 3.919 6.077 ( -0.782 0.000 0.821) 1.134 6.228 ( 23.548 0.000 4.732) 24.018 24.995 ( 8.791 0.000 0.233) 8.794 26.065 ( -0.614 0.000 -0.111) 0.624 26.455 ( 47.241 0.000 -14.818) 49.510 27.443 ( -7.171 0.000 0.031) 7.172 27.645 ( 1.372 0.000 1.085) 1.749 29.134 ( -49.960 0.000 10.771) 51.108 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 21.517 0.000 -3.249) 21.761 1.322 ( 14.148 0.000 3.618) 14.603 1.619 ( 1.162 0.000 -5.123) 5.253 1.756 ( 2.224 0.000 -2.673) 3.477 2.243 ( 18.340 0.000 2.778) 18.550 2.354 ( 5.501 0.000 4.194) 6.917 3.756 ( -5.350 0.000 1.373) 5.524 4.037 ( 7.468 0.000 0.187) 7.471 4.685 ( 7.000 0.000 -7.750) 10.443 5.297 ( -5.803 0.000 -0.078) 5.804 6.137 ( 8.045 0.000 0.099) 8.046 6.654 ( 19.815 0.000 6.168) 20.753 25.202 ( 12.393 0.000 0.145) 12.394 26.053 ( -0.506 0.000 -0.220) 0.551 27.177 ( 25.308 0.000 -5.002) 25.797 27.272 ( -10.420 0.000 0.013) 10.420 27.601 ( -7.128 0.000 0.282) 7.134 28.356 ( -26.427 0.000 2.256) 26.523 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 22.241 0.000 -4.225) 22.639 1.559 ( 10.250 0.000 2.510) 10.553 1.640 ( 2.519 0.000 -2.736) 3.719 1.799 ( 2.077 0.000 -2.048) 2.917 2.346 ( -4.652 0.000 5.654) 7.322 2.550 ( 11.349 0.000 0.545) 11.362 3.749 ( 4.179 0.000 -0.103) 4.180 4.202 ( 9.480 0.000 0.088) 9.481 4.697 ( -5.078 0.000 -3.641) 6.248 5.167 ( -7.570 0.000 -0.044) 7.570 6.389 ( 16.816 0.000 -0.643) 16.829 6.979 ( 13.415 0.000 5.794) 14.612 25.470 ( 15.117 0.000 0.058) 15.118 26.051 ( 0.442 0.000 -0.676) 0.807 27.042 ( -13.239 0.000 -0.011) 13.239 27.109 ( -23.174 0.000 5.475) 23.812 27.711 ( 14.873 0.000 -7.026) 16.449 28.124 ( -2.514 0.000 -0.948) 2.687 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 4.390 0.000 0.199) 4.394 1.719 ( 6.302 0.000 1.500) 6.478 1.832 ( 1.202 0.000 -1.287) 1.761 1.946 ( 17.001 0.000 -3.515) 17.361 2.218 ( -5.240 0.000 4.180) 6.703 2.679 ( 1.814 0.000 -0.930) 2.039 3.885 ( 9.094 0.000 0.049) 9.094 4.399 ( 10.670 0.000 0.037) 10.670 4.532 ( -10.927 0.000 -1.116) 10.983 5.005 ( -9.120 0.000 -0.016) 9.120 6.732 ( 17.293 0.000 -0.256) 17.295 7.162 ( 5.179 0.000 4.434) 6.818 25.781 ( 16.800 0.000 -0.007) 16.800 26.079 ( 2.731 0.000 -1.294) 3.022 26.673 ( -19.931 0.000 0.770) 19.946 26.763 ( -15.457 0.000 -0.035) 15.457 27.942 ( 8.838 0.000 -3.000) 9.333 28.118 ( 0.438 0.000 -0.442) 0.622 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 7.272 0.000 2.114) 7.573 1.808 ( 2.993 0.000 0.518) 3.038 1.840 ( -0.489 0.000 -0.419) 0.644 1.957 ( -8.456 0.000 3.149) 9.024 2.386 ( 15.117 0.000 -2.764) 15.367 2.618 ( -7.951 0.000 -2.131) 8.232 4.082 ( 10.958 0.000 0.341) 10.963 4.305 ( -11.911 0.000 0.074) 11.912 4.610 ( 10.899 0.000 0.017) 10.899 4.816 ( -10.302 0.000 0.003) 10.302 7.022 ( 11.883 0.000 0.998) 11.925 7.176 ( -3.735 0.000 2.686) 4.600 26.114 ( 17.379 0.000 -0.043) 17.379 26.168 ( 6.815 0.000 -1.695) 7.023 26.356 ( -12.797 0.000 -1.277) 12.860 26.448 ( -16.892 0.000 -0.049) 16.892 28.065 ( 4.180 0.000 -1.122) 4.328 28.114 ( -1.130 0.000 -0.389) 1.196 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 2.102 2.102 7.798) 8.346 0.902 ( 14.032 14.032 6.510) 20.885 1.182 ( 18.469 18.469 0.415) 26.122 1.763 ( 4.138 4.138 -3.810) 6.983 1.835 ( 2.694 2.694 -0.529) 3.847 1.982 ( 5.953 5.953 -2.990) 8.934 3.907 ( 4.497 4.497 0.152) 6.362 4.005 ( -0.276 -0.276 5.030) 5.045 4.323 ( -2.149 -2.149 -10.171) 10.616 5.579 ( 5.470 5.470 0.224) 7.739 5.829 ( 10.960 10.960 2.761) 15.744 6.098 ( -2.047 -2.047 1.019) 3.069 24.804 ( -0.815 -0.815 0.417) 1.226 25.966 ( 43.304 43.304 -15.355) 63.136 26.071 ( -0.470 -0.470 0.118) 0.675 27.455 ( -6.631 -6.631 -0.096) 9.379 27.680 ( 4.540 4.540 0.671) 6.455 29.728 ( -37.091 -37.091 11.572) 53.715 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 14.201 5.306 0.264) 15.162 1.177 ( 14.196 13.848 5.020) 20.457 1.539 ( 12.236 4.814 -4.700) 13.964 1.816 ( 2.094 8.623 -3.546) 9.555 1.930 ( 10.828 1.656 2.072) 11.148 2.180 ( 11.728 1.793 1.972) 12.027 3.858 ( -10.257 -7.090 3.945) 13.078 3.999 ( 5.158 7.306 -0.035) 8.944 4.483 ( 13.139 3.445 -10.656) 17.264 5.560 ( -4.677 15.364 0.517) 16.068 6.070 ( 0.159 -0.410 0.761) 0.879 6.184 ( 21.558 -4.209 4.889) 22.502 24.867 ( 6.709 -8.823 0.372) 11.090 26.059 ( -0.782 -0.674 0.101) 1.037 26.809 ( 39.470 30.188 -12.992) 51.361 27.305 ( -8.892 -10.663 -0.178) 13.885 27.747 ( 1.402 6.510 1.501) 6.826 28.924 ( -40.637 -19.446 8.726) 45.887 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 21.252 5.542 -3.360) 22.218 1.438 ( 12.168 10.866 3.759) 16.741 1.632 ( 1.266 1.403 -4.594) 4.968 1.853 ( 1.943 8.980 -2.829) 9.614 2.244 ( 16.843 0.297 2.169) 16.985 2.359 ( 5.886 0.646 4.151) 7.232 3.711 ( -3.720 -3.967 0.927) 5.517 4.119 ( 7.251 7.831 0.011) 10.672 4.683 ( 5.652 -0.138 -6.733) 8.792 5.440 ( -7.402 13.713 0.406) 15.588 6.146 ( 8.519 1.083 0.101) 8.588 6.590 ( 19.434 -6.450 5.775) 21.275 25.046 ( 11.408 -12.936 0.267) 17.250 26.044 ( -0.665 -0.966 -0.077) 1.176 27.105 ( -11.507 -13.423 0.097) 17.681 27.379 ( 10.885 13.219 1.593) 17.198 27.689 ( -2.386 8.132 -4.872) 9.775 28.343 ( -15.346 0.435 0.673) 15.367 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 19.782 3.631 -3.420) 20.401 1.613 ( 6.066 3.567 0.013) 7.037 1.692 ( 6.663 6.768 -0.077) 9.498 1.894 ( 2.408 8.899 -2.270) 9.494 2.350 ( -3.626 0.494 5.586) 6.678 2.543 ( 10.706 -0.466 -0.102) 10.717 3.726 ( 4.876 -2.016 -0.126) 5.278 4.279 ( 9.155 7.434 0.069) 11.793 4.681 ( -5.243 -1.588 -3.132) 6.310 5.280 ( -9.041 10.941 0.184) 14.195 6.396 ( 16.171 0.765 -0.495) 16.196 6.914 ( 13.556 -6.615 5.318) 15.994 25.300 ( 14.551 -15.086 0.162) 20.960 26.038 ( 0.279 -1.284 -0.503) 1.407 26.854 ( -14.289 -15.182 0.394) 20.852 27.085 ( -24.068 -5.229 4.014) 24.954 27.918 ( 14.265 19.020 -6.556) 24.662 28.246 ( 0.520 11.291 -0.450) 11.312 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 4.200 0.658 0.303) 4.262 1.822 ( 5.730 8.315 1.529) 10.213 1.865 ( 5.113 3.199 -1.570) 6.232 2.004 ( 10.497 5.813 -2.469) 12.250 2.251 ( -2.993 3.399 3.693) 5.844 2.670 ( 2.083 -0.844 -1.176) 2.536 3.871 ( 9.353 -1.264 0.081) 9.438 4.469 ( 9.800 6.652 0.007) 11.844 4.519 ( -10.074 -1.137 -0.885) 10.177 5.093 ( -10.138 8.608 0.013) 13.300 6.722 ( 16.250 -1.041 -0.122) 16.284 7.102 ( 5.647 -5.983 4.060) 9.174 25.602 ( 16.461 -16.271 0.057) 23.146 26.063 ( 2.553 -1.636 -1.086) 3.220 26.557 ( -15.993 -14.170 0.580) 21.375 26.661 ( -19.127 -6.309 -0.254) 20.142 28.133 ( 8.084 17.568 -2.963) 19.565 28.273 ( 1.388 14.078 -0.085) 14.147 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 5.777 0.395 1.114) 5.897 1.864 ( -2.314 2.583 0.221) 3.475 1.924 ( 3.642 8.080 1.212) 8.945 2.008 ( -5.394 5.342 2.663) 8.045 2.414 ( 13.491 2.798 -2.452) 13.995 2.621 ( -6.982 0.322 -2.064) 7.288 4.071 ( 11.047 -0.969 0.352) 11.095 4.294 ( -11.793 -1.000 0.113) 11.836 4.678 ( 10.917 6.693 -0.004) 12.806 4.890 ( -10.785 7.178 -0.044) 12.955 6.991 ( 10.911 -3.065 0.988) 11.377 7.128 ( -2.987 -4.771 2.487) 6.154 25.930 ( 17.104 -16.802 -0.007) 23.976 26.149 ( 6.678 -2.147 -1.531) 7.179 26.252 ( -15.807 -15.450 0.103) 22.103 26.340 ( -13.500 -4.298 -1.434) 14.240 28.244 ( 3.637 16.465 -1.131) 16.900 28.283 ( -0.561 15.439 -0.261) 15.452 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 14.421 14.421 -2.339) 20.529 1.460 ( 13.856 13.856 5.003) 20.223 1.631 ( 3.104 3.104 -5.251) 6.844 1.977 ( 6.551 6.551 -4.185) 10.166 2.029 ( 9.522 9.522 1.786) 13.584 2.258 ( 6.329 6.329 4.175) 9.877 3.713 ( -6.668 -6.668 1.701) 9.583 4.155 ( 7.973 7.973 -0.286) 11.280 4.588 ( 6.462 6.462 -7.820) 12.028 5.856 ( 8.242 8.242 0.636) 11.673 6.080 ( 2.199 2.199 1.097) 3.298 6.131 ( 4.278 4.278 5.119) 7.925 24.762 ( -1.275 -1.275 0.631) 1.910 26.041 ( -1.146 -1.146 0.195) 1.633 27.075 ( -12.810 -12.810 -0.365) 18.120 27.391 ( 23.770 23.770 -3.512) 33.798 27.815 ( 0.180 0.180 -1.360) 1.384 28.534 ( -15.542 -15.542 2.449) 22.116 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 19.197 11.987 -3.293) 22.870 1.647 ( 1.037 4.001 -1.662) 4.455 1.708 ( 10.168 11.441 2.465) 15.503 2.058 ( 2.729 11.084 -3.043) 11.814 2.264 ( 11.759 1.901 1.882) 12.059 2.389 ( 6.448 2.814 2.782) 7.565 3.634 ( -0.807 -3.214 0.275) 3.325 4.304 ( 7.704 10.325 -0.201) 12.884 4.679 ( 1.791 -0.391 -4.558) 4.912 5.776 ( -10.144 19.631 1.409) 22.142 6.190 ( 9.176 3.744 0.197) 9.912 6.413 ( 18.265 -11.473 4.511) 22.036 24.814 ( 6.261 -9.284 0.597) 11.214 26.018 ( -1.100 -1.650 0.118) 1.987 26.811 ( -14.484 -16.360 -0.352) 21.853 27.358 ( -20.935 -13.154 7.751) 25.911 28.030 ( 18.809 23.090 -9.939) 31.396 28.426 ( 1.978 7.742 -0.166) 7.993 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 7.009 4.647 -1.189) 8.493 1.689 ( 12.528 6.115 -2.853) 14.230 1.890 ( 8.108 12.092 2.567) 14.784 2.103 ( 2.247 11.747 -2.118) 12.146 2.367 ( -0.496 1.308 5.148) 5.334 2.544 ( 8.454 0.840 -1.646) 8.654 3.688 ( 6.076 -1.434 -0.085) 6.243 4.461 ( 8.638 10.551 0.041) 13.636 4.640 ( -5.601 -2.567 -1.991) 6.475 5.553 ( -12.359 16.021 0.789) 20.249 6.424 ( 14.082 2.252 -0.080) 14.261 6.734 ( 14.108 -11.429 3.908) 18.572 24.989 ( 11.432 -15.016 0.425) 18.877 26.003 ( -0.195 -2.225 -0.168) 2.240 26.516 ( -15.830 -18.939 -0.173) 24.685 26.912 ( -22.531 -11.858 2.570) 25.591 28.342 ( 12.771 22.545 -5.470) 26.482 28.506 ( 4.903 14.482 0.326) 15.293 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 3.984 3.059 0.274) 5.030 1.932 ( 5.707 3.735 -1.383) 6.959 2.022 ( 5.885 11.318 1.896) 12.897 2.156 ( 2.613 9.330 -0.495) 9.701 2.349 ( 1.970 6.517 2.224) 7.162 2.655 ( 2.473 -0.468 -1.833) 3.114 3.848 ( 9.811 -0.822 0.169) 9.847 4.483 ( -9.938 -1.905 -0.477) 10.130 4.641 ( 9.892 9.923 0.096) 14.011 5.309 ( -12.622 12.635 0.144) 17.860 6.698 ( 13.303 -1.208 0.228) 13.359 6.942 ( 7.032 -10.082 2.996) 12.652 25.245 ( 14.705 -18.673 0.215) 23.769 26.018 ( 1.961 -2.897 -0.621) 3.553 26.201 ( -16.586 -20.527 -0.046) 26.390 26.523 ( -17.228 -8.247 -0.201) 19.101 28.529 ( 6.838 21.396 -2.811) 22.638 28.590 ( 3.455 17.353 0.411) 17.699 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 5.841 3.042 0.907) 6.648 1.919 ( -4.689 3.011 0.543) 5.599 2.110 ( 3.201 10.662 1.522) 11.236 2.156 ( -1.660 9.367 1.805) 9.683 2.490 ( 9.450 4.874 -1.699) 10.768 2.634 ( -4.572 1.053 -1.921) 5.070 4.053 ( 11.158 -0.609 0.395) 11.182 4.273 ( -11.357 -0.937 0.247) 11.399 4.844 ( 11.062 9.657 -0.046) 14.684 5.069 ( -12.042 10.450 -0.119) 15.945 6.911 ( 8.202 -4.825 0.950) 9.563 7.002 ( -0.880 -7.859 1.931) 8.141 25.550 ( 16.466 -20.689 0.039) 26.442 25.875 ( -16.937 -21.263 -0.033) 27.184 26.090 ( 5.695 -3.854 -1.054) 6.956 26.250 ( -11.042 -5.499 -1.115) 12.385 28.617 ( 2.508 20.382 -1.143) 20.568 28.632 ( 0.818 19.133 -0.089) 19.151 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 14.585 14.585 -2.738) 20.807 1.686 ( 1.818 1.818 -1.976) 3.242 1.943 ( 10.899 10.899 4.302) 16.002 2.245 ( 6.971 6.971 -3.972) 10.628 2.317 ( 3.925 3.925 4.884) 7.394 2.471 ( 5.320 5.320 -0.979) 7.587 3.610 ( 1.201 1.201 0.007) 1.699 4.495 ( 9.081 9.081 -0.146) 12.844 4.658 ( -2.187 -2.187 -2.346) 3.883 6.130 ( -3.229 -3.229 4.925) 6.716 6.178 ( 7.958 7.958 0.345) 11.260 6.310 ( 7.684 7.684 -0.087) 10.867 24.712 ( -1.239 -1.239 0.689) 1.882 25.984 ( -1.725 -1.725 0.231) 2.451 26.482 ( -17.421 -17.421 -0.491) 24.642 27.023 ( -19.364 -19.364 3.910) 27.663 28.446 ( 18.706 18.706 -6.633) 27.274 28.603 ( 9.713 9.713 0.412) 13.743 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 2.733 3.531 -0.440) 4.486 1.845 ( 11.919 8.479 -2.208) 14.793 2.121 ( 7.519 11.040 3.389) 13.780 2.318 ( 2.009 9.693 -0.244) 9.902 2.407 ( 4.091 3.055 2.888) 5.866 2.579 ( 5.374 2.727 -3.116) 6.784 3.688 ( 6.601 1.705 0.090) 6.818 4.585 ( -5.399 -3.026 -0.794) 6.240 4.660 ( 8.252 9.411 0.091) 12.517 5.845 ( -15.976 11.924 1.753) 20.012 6.482 ( 11.814 0.938 1.069) 11.899 6.512 ( 13.682 -6.897 0.947) 15.352 24.759 ( 5.784 -8.315 0.528) 10.143 25.957 ( -0.907 -2.471 0.191) 2.639 26.140 ( -17.708 -19.509 -0.410) 26.350 26.655 ( -17.835 -13.984 1.151) 22.693 28.742 ( 11.930 18.067 -3.994) 22.016 28.781 ( 8.279 13.529 0.564) 15.871 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 4.309 4.442 0.341) 6.198 1.997 ( 2.993 2.951 -0.665) 4.256 2.241 ( 5.091 10.722 2.345) 12.099 2.345 ( 0.859 9.727 1.124) 9.830 2.486 ( 4.865 7.036 0.543) 8.571 2.658 ( 2.336 0.921 -2.683) 3.674 3.852 ( 9.942 1.574 0.333) 10.072 4.449 ( -8.417 -1.499 0.069) 8.550 4.827 ( 9.157 8.635 0.149) 12.587 5.539 ( -15.312 9.763 0.423) 18.164 6.683 ( 9.122 -0.230 0.672) 9.150 6.741 ( 8.848 -9.570 1.413) 13.111 24.924 ( 10.923 -13.862 0.269) 17.650 25.799 ( -17.371 -20.383 -0.269) 26.782 25.956 ( 1.062 -3.365 -0.035) 3.529 26.348 ( -13.635 -9.545 -0.228) 16.645 28.912 ( 5.786 16.189 0.154) 17.193 28.919 ( 5.921 17.479 -1.994) 18.562 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 5.343 4.219 0.698) 6.844 1.977 ( -3.921 2.908 0.515) 4.908 2.318 ( 2.722 10.267 1.679) 10.754 2.349 ( -0.609 9.996 1.432) 10.116 2.591 ( 5.165 5.151 -1.020) 7.366 2.663 ( -1.877 1.900 -1.870) 3.261 4.058 ( 10.926 1.267 0.524) 11.012 4.266 ( -10.308 0.299 0.475) 10.323 5.022 ( 11.087 7.939 -0.060) 13.636 5.259 ( -13.387 8.260 -0.125) 15.730 6.819 ( 4.497 -4.328 0.871) 6.301 6.845 ( 1.940 -7.568 1.150) 7.897 25.171 ( 14.347 -17.683 0.028) 22.772 25.471 ( -16.368 -19.830 -0.141) 25.713 26.006 ( 4.324 -4.589 -0.366) 6.316 26.131 ( -8.730 -6.501 -0.567) 10.900 28.988 ( 2.129 17.016 -0.015) 17.149 28.993 ( 1.678 17.740 -1.124) 17.854 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 4.129 4.129 0.054) 5.839 1.984 ( 5.349 5.349 -1.052) 7.637 2.303 ( 7.691 7.691 3.379) 11.390 2.455 ( 4.562 4.562 5.115) 8.234 2.497 ( 5.838 5.838 -3.172) 8.845 2.640 ( 3.203 3.203 -3.602) 5.788 3.763 ( 6.141 6.141 0.340) 8.691 4.519 ( -3.852 -3.852 0.028) 5.448 4.822 ( 7.413 7.413 0.242) 10.487 5.887 ( -8.621 -8.621 2.098) 12.371 6.451 ( 5.981 5.981 -0.199) 8.461 6.591 ( 5.730 5.730 0.695) 8.133 24.671 ( -0.803 -0.803 0.406) 1.206 25.769 ( -18.607 -18.607 -0.403) 26.317 25.914 ( -1.788 -1.788 0.454) 2.569 26.390 ( -12.945 -12.945 0.240) 18.308 29.012 ( 10.661 10.661 1.036) 15.112 29.038 ( 12.000 12.000 -3.223) 17.274 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 4.575 4.835 0.361) 6.666 2.045 ( 0.999 1.925 -0.093) 2.171 2.423 ( 4.824 7.764 2.649) 9.517 2.515 ( 1.714 7.379 2.458) 7.964 2.603 ( 4.871 4.884 -1.287) 7.017 2.691 ( 1.830 2.301 -2.980) 4.186 3.917 ( 9.349 5.206 0.604) 10.718 4.427 ( -5.841 -0.862 0.496) 5.925 4.963 ( 7.607 5.404 0.219) 9.334 5.634 ( -14.803 -0.809 0.610) 14.838 6.613 ( 8.266 -2.378 0.113) 8.602 6.697 ( 4.702 1.338 0.822) 4.957 24.720 ( 5.625 -7.020 0.182) 8.997 25.424 ( -16.813 -18.049 -0.299) 24.669 25.894 ( -0.037 -2.845 0.513) 2.891 26.166 ( -10.035 -8.988 -0.064) 13.472 29.183 ( 6.915 12.030 0.710) 13.894 29.216 ( 6.420 12.594 -2.160) 14.301 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 4.164 4.084 0.446) 5.850 2.030 ( -2.346 2.415 0.338) 3.384 2.494 ( 2.606 7.691 1.953) 8.352 2.525 ( -0.591 7.786 1.702) 7.992 2.678 ( 2.701 3.691 -1.171) 4.721 2.706 ( -0.297 2.556 -1.968) 3.240 4.108 ( 9.947 4.010 0.787) 10.754 4.289 ( -8.387 2.075 0.756) 8.673 5.132 ( 10.099 3.213 -0.045) 10.598 5.358 ( -13.194 1.511 -0.096) 13.281 6.733 ( 3.772 -3.540 0.448) 5.192 6.757 ( 1.168 -1.937 0.701) 2.368 24.880 ( 10.588 -12.161 -0.025) 16.124 25.122 ( -14.218 -15.891 -0.176) 21.324 25.919 ( 2.765 -4.209 0.345) 5.048 26.006 ( -6.335 -6.147 0.068) 8.827 29.278 ( 2.856 12.779 -0.058) 13.095 29.292 ( 1.521 12.925 -1.065) 13.058 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 4.168 4.168 0.304) 5.902 2.070 ( 0.662 0.662 0.131) 0.946 2.541 ( 4.595 4.595 2.582) 6.992 2.616 ( 2.910 2.910 2.930) 5.052 2.686 ( 3.816 3.816 -2.402) 5.907 2.733 ( 1.750 1.750 -2.521) 3.532 4.048 ( 7.938 7.938 0.919) 11.264 4.404 ( -1.914 -1.914 0.790) 2.820 5.051 ( 4.309 4.309 0.167) 6.096 5.521 ( -9.433 -9.433 0.193) 13.341 6.637 ( 3.566 3.566 -0.223) 5.049 6.728 ( 1.481 1.481 0.792) 2.240 24.651 ( -0.290 -0.290 0.041) 0.412 25.106 ( -14.652 -14.652 -0.243) 20.722 25.852 ( -1.291 -1.291 0.854) 2.015 26.009 ( -6.968 -6.968 0.276) 9.857 29.375 ( 7.679 7.679 0.359) 10.866 29.406 ( 7.028 7.028 -1.600) 10.068 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 2.682 2.969 0.228) 4.008 2.068 ( -0.923 1.531 0.184) 1.797 2.608 ( 2.488 4.063 2.276) 5.280 2.638 ( -0.408 3.663 2.362) 4.377 2.742 ( 1.746 3.045 -2.027) 4.053 2.754 ( 0.344 2.243 -2.105) 3.096 4.207 ( 7.928 5.790 1.102) 9.879 4.337 ( -5.198 2.509 1.032) 5.863 5.155 ( 6.928 -0.180 -0.079) 6.931 5.323 ( -10.061 -4.492 -0.174) 11.020 6.707 ( 3.028 0.468 0.094) 3.065 6.741 ( -0.380 -0.030 0.503) 0.631 24.704 ( 5.588 -6.021 -0.082) 8.214 24.861 ( -10.518 -10.958 -0.170) 15.190 25.850 ( 1.160 -2.750 0.893) 3.116 25.901 ( -4.120 -4.576 0.655) 6.192 29.479 ( 3.030 7.873 -0.231) 8.439 29.491 ( 1.835 7.604 -0.929) 7.877 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 1.360 1.360 0.114) 1.926 2.086 ( 0.246 0.246 0.104) 0.363 2.660 ( 1.530 1.530 2.185) 3.075 2.673 ( 0.296 0.296 2.287) 2.325 2.787 ( 1.326 1.326 -2.001) 2.742 2.789 ( 1.065 1.065 -2.063) 2.555 4.313 ( 4.574 4.574 1.302) 6.598 4.364 ( -0.389 -0.389 1.260) 1.375 5.158 ( 1.323 1.323 -0.213) 1.884 5.221 ( -4.959 -4.959 -0.274) 7.018 6.728 ( 1.180 1.180 0.111) 1.672 6.742 ( -0.173 -0.173 0.288) 0.378 24.645 ( -0.034 -0.034 -0.121) 0.131 24.700 ( -5.613 -5.613 -0.148) 7.940 25.818 ( -0.463 -0.463 1.145) 1.319 25.834 ( -2.182 -2.182 1.051) 3.260 29.583 ( 2.800 2.800 -0.474) 3.988 29.587 ( 2.341 2.341 -0.724) 3.389 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.000 0.000 -0.000) 0.000 0.652 ( 0.000 0.000 -0.000) 0.000 0.872 ( -0.000 -0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 24.824 ( -0.000 0.000 0.000) 0.000 24.824 ( -0.000 0.000 0.000) 0.000 26.080 ( 0.000 0.000 0.000) 0.000 27.585 ( -0.000 0.000 0.000) 0.000 27.585 ( 0.000 0.000 0.000) 0.000 30.673 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -6.514 0.000 0.000) 6.514 0.791 ( 12.675 0.000 -0.000) 12.675 1.001 ( 26.866 0.000 0.000) 26.866 1.650 ( 1.102 0.000 0.000) 1.102 1.835 ( 16.549 0.000 -0.000) 16.549 1.844 ( 1.049 0.000 0.000) 1.049 3.847 ( 2.439 0.000 0.000) 2.439 3.983 ( 14.899 0.000 0.000) 14.899 4.380 ( -20.332 0.000 0.000) 20.332 5.447 ( -1.962 0.000 0.000) 1.962 5.778 ( 24.770 0.000 0.000) 24.770 6.134 ( -2.910 0.000 0.000) 2.910 24.868 ( 4.533 0.000 0.000) 4.533 25.332 ( 46.076 0.000 0.000) 46.076 26.077 ( -0.271 0.000 0.000) 0.271 27.549 ( -3.655 0.000 0.000) 3.655 27.608 ( 2.249 0.000 0.000) 2.249 30.212 ( -43.162 0.000 0.000) 43.162 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 7.696 0.000 0.000) 7.696 1.077 ( 15.570 0.000 -0.000) 15.570 1.437 ( 14.045 0.000 0.000) 14.045 1.681 ( 2.002 0.000 0.000) 2.002 1.949 ( 12.197 0.000 0.000) 12.197 2.167 ( 15.850 0.000 0.000) 15.850 3.919 ( 4.946 0.000 0.000) 4.946 4.008 ( -16.651 0.000 0.000) 16.651 4.323 ( 18.076 0.000 0.000) 18.076 5.391 ( -3.902 0.000 0.000) 3.902 6.086 ( -1.022 0.000 0.000) 1.022 6.275 ( 24.961 0.000 0.000) 24.961 24.998 ( 8.747 0.000 0.000) 8.747 26.060 ( 0.269 0.000 0.000) 0.269 26.321 ( 48.207 0.000 0.000) 48.207 27.444 ( -7.180 0.000 0.000) 7.180 27.656 ( 1.982 0.000 0.000) 1.982 29.232 ( -52.305 0.000 0.000) 52.305 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 19.867 0.000 0.000) 19.867 1.363 ( 13.497 0.000 0.000) 13.497 1.566 ( 2.601 0.000 0.000) 2.601 1.725 ( 2.511 0.000 0.000) 2.511 2.272 ( 17.532 0.000 0.000) 17.532 2.395 ( 6.590 0.000 0.000) 6.590 3.772 ( -6.974 0.000 0.000) 6.974 4.039 ( 7.402 0.000 0.000) 7.402 4.606 ( 9.406 0.000 0.000) 9.406 5.297 ( -5.785 0.000 0.000) 5.785 6.139 ( 7.545 0.000 0.000) 7.545 6.716 ( 20.096 0.000 0.000) 20.096 25.203 ( 12.343 0.000 0.000) 12.343 26.050 ( -0.643 0.000 0.000) 0.643 27.125 ( 33.432 0.000 0.000) 33.432 27.272 ( -10.431 0.000 0.000) 10.431 27.610 ( -10.859 0.000 0.000) 10.859 28.374 ( -30.777 0.000 0.000) 30.777 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 23.239 0.000 0.000) 23.239 1.589 ( 9.685 0.000 0.000) 9.685 1.612 ( 2.899 0.000 0.000) 2.899 1.774 ( 2.457 0.000 0.000) 2.457 2.407 ( -4.784 0.000 0.000) 4.784 2.552 ( 10.574 0.000 0.000) 10.574 3.748 ( 3.969 0.000 0.000) 3.969 4.203 ( 9.440 0.000 0.000) 9.440 4.660 ( -3.285 0.000 0.000) 3.285 5.167 ( -7.552 0.000 0.000) 7.552 6.383 ( 16.699 0.000 0.000) 16.699 7.039 ( 12.928 0.000 0.000) 12.928 25.471 ( 15.074 0.000 0.000) 15.074 26.043 ( 0.145 0.000 0.000) 0.145 27.042 ( -13.253 0.000 0.000) 13.253 27.176 ( -28.118 0.000 0.000) 28.118 27.629 ( 19.397 0.000 0.000) 19.397 28.113 ( -2.226 0.000 0.000) 2.226 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 5.406 0.000 0.000) 5.406 1.738 ( 5.710 0.000 0.000) 5.710 1.816 ( 1.698 0.000 0.000) 1.698 1.904 ( 19.246 0.000 0.000) 19.246 2.265 ( -7.479 0.000 0.000) 7.479 2.667 ( 1.133 0.000 0.000) 1.133 3.886 ( 9.314 0.000 0.000) 9.314 4.400 ( 10.653 0.000 0.000) 10.653 4.520 ( -9.985 0.000 0.000) 9.985 5.005 ( -9.107 0.000 0.000) 9.107 6.731 ( 17.768 0.000 0.000) 17.768 7.208 ( 4.322 0.000 0.000) 4.322 25.781 ( 16.772 0.000 0.000) 16.772 26.065 ( 2.422 0.000 0.000) 2.422 26.681 ( -21.750 0.000 0.000) 21.750 26.763 ( -15.468 0.000 0.000) 15.468 27.910 ( 10.358 0.000 0.000) 10.358 28.113 ( 0.650 0.000 0.000) 0.650 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 2.352 0.000 0.000) 2.352 1.822 ( 8.048 0.000 0.000) 8.048 1.835 ( 0.121 0.000 0.000) 0.121 1.990 ( -8.106 0.000 0.000) 8.106 2.357 ( 14.674 0.000 0.000) 14.674 2.595 ( -8.503 0.000 0.000) 8.503 4.086 ( 11.007 0.000 0.000) 11.007 4.306 ( -11.554 0.000 0.000) 11.554 4.610 ( 10.892 0.000 0.000) 10.892 4.816 ( -10.294 0.000 0.000) 10.294 7.033 ( 12.691 0.000 0.000) 12.691 7.204 ( -4.676 0.000 0.000) 4.676 26.114 ( 17.368 0.000 0.000) 17.368 26.150 ( 6.764 0.000 0.000) 6.764 26.342 ( -13.390 0.000 0.000) 13.390 26.447 ( -16.895 0.000 0.000) 16.895 28.053 ( 4.846 0.000 0.000) 4.846 28.110 ( -1.303 0.000 0.000) 1.303 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -2.506 -2.506 0.000) 3.544 0.973 ( 13.365 13.365 -0.000) 18.901 1.168 ( 16.814 16.814 0.000) 23.778 1.720 ( 3.978 3.978 0.000) 5.626 1.849 ( 1.189 1.189 -0.000) 1.681 1.933 ( 10.944 10.944 0.000) 15.477 3.909 ( 4.348 4.348 0.000) 6.149 4.085 ( 11.331 11.331 0.000) 16.024 4.197 ( -15.136 -15.136 0.000) 21.405 5.582 ( 5.631 5.631 0.000) 7.963 5.854 ( 12.170 12.170 0.000) 17.211 6.109 ( -2.148 -2.148 0.000) 3.037 24.808 ( -0.777 -0.777 0.000) 1.099 25.830 ( 41.467 41.467 0.000) 58.644 26.073 ( -0.428 -0.428 0.000) 0.605 27.454 ( -6.701 -6.701 0.000) 9.476 27.687 ( 4.890 4.890 0.000) 6.916 29.830 ( -36.050 -36.050 0.000) 50.983 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 10.532 3.458 0.000) 11.086 1.233 ( 13.476 13.965 -0.000) 19.407 1.484 ( 10.739 4.436 0.000) 11.619 1.775 ( 2.309 8.156 0.000) 8.476 1.957 ( 12.048 1.409 0.000) 12.131 2.197 ( 13.790 3.253 0.000) 14.168 3.906 ( -13.311 -8.846 0.000) 15.982 3.998 ( 5.234 7.187 0.000) 8.891 4.371 ( 15.765 5.016 0.000) 16.543 5.565 ( -4.654 15.819 0.000) 16.490 6.078 ( -0.052 -0.474 0.000) 0.477 6.232 ( 22.506 -3.994 0.000) 22.857 24.871 ( 6.654 -8.655 0.000) 10.917 26.060 ( -0.825 -0.472 0.000) 0.950 26.686 ( 42.576 31.862 0.000) 53.178 27.303 ( -8.926 -10.822 0.000) 14.028 27.763 ( 1.908 6.883 0.000) 7.143 29.004 ( -43.980 -21.468 0.000) 48.940 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 20.222 5.447 0.000) 20.942 1.481 ( 11.405 11.045 0.000) 15.876 1.585 ( 2.651 1.967 0.000) 3.301 1.819 ( 2.358 8.802 0.000) 9.112 2.266 ( 16.724 -0.242 0.000) 16.725 2.400 ( 6.010 0.546 0.000) 6.035 3.722 ( -4.929 -4.394 0.000) 6.603 4.119 ( 7.302 7.682 0.000) 10.598 4.614 ( 7.782 0.848 0.000) 7.828 5.444 ( -7.509 14.162 0.000) 16.029 6.148 ( 8.085 1.090 0.000) 8.158 6.649 ( 19.568 -6.832 0.000) 20.726 25.049 ( 11.357 -12.786 0.000) 17.102 26.043 ( -0.834 -0.798 0.000) 1.154 27.106 ( -11.496 -13.752 0.000) 17.924 27.393 ( 29.682 23.993 0.000) 38.166 27.646 ( -18.674 -1.403 0.000) 18.726 28.346 ( -17.843 -0.616 0.000) 17.854 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 21.966 4.333 0.000) 22.389 1.606 ( 3.028 1.662 0.000) 3.454 1.703 ( 8.547 8.944 0.000) 12.371 1.866 ( 2.545 8.698 0.000) 9.063 2.413 ( -4.121 0.672 0.000) 4.176 2.537 ( 10.404 -1.358 0.000) 10.492 3.725 ( 4.772 -2.026 0.000) 5.184 4.280 ( 9.167 7.414 0.000) 11.790 4.649 ( -3.695 -1.082 0.000) 3.850 5.282 ( -9.149 11.168 0.000) 14.437 6.392 ( 16.099 0.912 0.000) 16.124 6.969 ( 13.079 -7.101 0.000) 14.883 25.301 ( 14.498 -14.967 0.000) 20.838 26.033 ( -0.014 -1.099 0.000) 1.099 26.858 ( -14.075 -15.468 0.000) 20.913 27.134 ( -28.056 -6.236 0.000) 28.741 27.845 ( 17.596 19.718 0.000) 26.427 28.241 ( 0.852 11.775 0.000) 11.806 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 4.736 0.534 0.000) 4.766 1.844 ( 5.871 8.810 0.000) 10.587 1.845 ( 6.234 2.880 -0.000) 6.867 1.971 ( 12.143 6.616 0.000) 13.829 2.294 ( -5.680 3.000 0.000) 6.424 2.655 ( 1.622 -1.129 0.000) 1.977 3.872 ( 9.563 -1.231 0.000) 9.642 4.469 ( 9.355 6.486 0.000) 11.383 4.510 ( -8.833 -0.764 0.000) 8.866 5.093 ( -10.198 8.638 0.000) 13.365 6.721 ( 16.675 -0.909 0.000) 16.699 7.144 ( 4.866 -6.371 0.000) 8.017 25.603 ( 16.412 -16.192 0.000) 23.055 26.051 ( 2.242 -1.430 0.000) 2.659 26.562 ( -16.129 -14.727 0.000) 21.841 26.659 ( -20.497 -6.110 0.000) 21.389 28.101 ( 9.488 17.615 0.000) 20.008 28.272 ( 1.458 14.380 0.000) 14.454 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 5.690 0.264 0.000) 5.696 1.865 ( -1.851 2.729 0.000) 3.297 1.939 ( 4.347 8.339 0.000) 9.404 2.036 ( -5.383 4.893 0.000) 7.274 2.388 ( 12.918 3.134 0.000) 13.293 2.598 ( -7.385 0.387 0.000) 7.395 4.075 ( 11.091 -0.956 0.000) 11.132 4.295 ( -11.475 -0.955 0.000) 11.514 4.678 ( 10.879 6.672 0.000) 12.762 4.889 ( -10.783 7.132 0.000) 12.928 7.002 ( 11.626 -3.080 0.000) 12.027 7.154 ( -3.829 -4.980 0.000) 6.282 25.930 ( 17.101 -16.766 0.000) 23.948 26.133 ( 6.553 -1.968 0.000) 6.842 26.254 ( -15.939 -15.309 0.000) 22.100 26.325 ( -13.812 -4.415 0.000) 14.500 28.232 ( 4.339 16.456 0.000) 17.019 28.280 ( -0.839 15.547 0.000) 15.570 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 13.276 13.276 0.000) 18.775 1.519 ( 13.747 13.747 -0.000) 19.441 1.576 ( 3.892 3.892 0.000) 5.505 1.927 ( 6.415 6.415 0.000) 9.072 2.048 ( 9.041 9.041 0.000) 12.786 2.299 ( 6.885 6.885 0.000) 9.736 3.732 ( -7.840 -7.840 0.000) 11.088 4.152 ( 7.921 7.921 0.000) 11.202 4.508 ( 8.225 8.225 0.000) 11.632 5.863 ( 8.266 8.266 0.000) 11.689 6.088 ( 2.247 2.247 0.000) 3.178 6.185 ( 4.285 4.285 0.000) 6.060 24.768 ( -1.219 -1.219 0.000) 1.725 26.043 ( -1.140 -1.140 0.000) 1.612 27.072 ( -12.875 -12.875 0.000) 18.207 27.349 ( 33.229 33.229 0.000) 46.993 27.811 ( -5.858 -5.858 0.000) 8.285 28.554 ( -18.843 -18.843 0.000) 26.649 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 19.101 12.146 0.000) 22.635 1.621 ( 1.308 2.484 0.000) 2.807 1.749 ( 10.288 14.194 0.000) 17.530 2.018 ( 3.429 10.545 0.000) 11.089 2.283 ( 13.423 2.542 0.000) 13.661 2.419 ( 4.152 1.408 0.000) 4.384 3.637 ( -1.318 -3.498 0.000) 3.738 4.302 ( 7.834 10.271 0.000) 12.918 4.633 ( 3.393 0.853 0.000) 3.499 5.790 ( -10.234 20.137 0.000) 22.589 6.193 ( 8.898 3.886 0.000) 9.709 6.460 ( 17.979 -12.367 0.000) 21.822 24.820 ( 6.202 -9.143 0.000) 11.048 26.019 ( -1.213 -1.552 0.000) 1.970 26.807 ( -14.425 -16.507 0.000) 21.922 27.456 ( -26.539 -17.095 0.000) 31.568 27.909 ( 24.046 26.709 0.000) 35.938 28.423 ( 2.267 8.096 0.000) 8.408 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 18.509 8.511 -0.000) 20.372 1.651 ( 2.261 2.887 0.000) 3.667 1.924 ( 7.721 12.800 0.000) 14.948 2.073 ( 2.560 11.773 0.000) 12.048 2.435 ( -2.170 1.649 0.000) 2.725 2.513 ( 9.448 -0.708 0.000) 9.474 3.687 ( 6.118 -1.372 0.000) 6.270 4.462 ( 8.737 10.551 0.000) 13.699 4.620 ( -4.540 -1.901 0.000) 4.922 5.560 ( -12.749 16.414 0.000) 20.783 6.423 ( 14.100 2.525 0.000) 14.324 6.775 ( 13.708 -12.410 0.000) 18.491 24.994 ( 11.332 -14.889 0.000) 18.711 26.002 ( -0.419 -2.019 0.000) 2.062 26.514 ( -15.730 -19.141 0.000) 24.776 26.941 ( -24.844 -12.809 0.000) 27.952 28.282 ( 14.773 23.255 0.000) 27.551 28.510 ( 5.111 14.873 0.000) 15.727 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 4.429 3.042 0.000) 5.373 1.916 ( 7.201 4.023 0.000) 8.249 2.049 ( 5.211 11.675 0.000) 12.785 2.140 ( 4.743 10.188 0.000) 11.238 2.381 ( -1.184 5.799 0.000) 5.919 2.632 ( 2.601 -1.019 0.000) 2.794 3.850 ( 9.988 -0.757 0.000) 10.017 4.479 ( -9.371 -1.610 0.000) 9.508 4.642 ( 9.850 9.941 0.000) 13.994 5.310 ( -12.871 12.741 0.000) 18.111 6.701 ( 13.588 -0.994 0.000) 13.624 6.973 ( 6.485 -10.803 0.000) 12.600 25.248 ( 14.596 -18.600 0.000) 23.643 26.011 ( 1.693 -2.593 0.000) 3.096 26.200 ( -16.555 -20.720 0.000) 26.521 26.522 ( -18.171 -8.303 0.000) 19.978 28.499 ( 7.990 21.519 0.000) 22.954 28.594 ( 3.328 17.575 0.000) 17.887 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 5.911 2.937 0.000) 6.600 1.924 ( -4.047 3.107 0.000) 5.102 2.129 ( 3.150 10.797 0.000) 11.247 2.175 ( -1.415 8.960 0.000) 9.071 2.473 ( 8.674 5.343 0.000) 10.188 2.612 ( -4.563 1.104 0.000) 4.695 4.058 ( 11.204 -0.569 0.000) 11.218 4.276 ( -11.144 -0.837 0.000) 11.175 4.844 ( 10.972 9.638 0.000) 14.604 5.067 ( -12.071 10.421 0.000) 15.947 6.922 ( 8.664 -4.860 0.000) 9.934 7.022 ( -1.442 -8.235 0.000) 8.360 25.550 ( 16.388 -20.680 0.000) 26.386 25.875 ( -16.920 -21.346 0.000) 27.239 26.078 ( 5.527 -3.515 0.000) 6.550 26.238 ( -11.214 -5.242 0.000) 12.378 28.605 ( 3.244 20.382 0.000) 20.639 28.632 ( 0.384 19.205 0.000) 19.209 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 15.214 15.214 0.000) 21.515 1.665 ( 2.269 2.269 0.000) 3.208 1.998 ( 10.765 10.765 -0.000) 15.224 2.193 ( 7.045 7.045 0.000) 9.963 2.376 ( 6.804 6.804 -0.000) 9.622 2.452 ( 1.786 1.786 0.000) 2.526 3.610 ( 1.163 1.163 0.000) 1.644 4.493 ( 9.192 9.192 0.000) 12.999 4.634 ( -1.173 -1.173 0.000) 1.658 6.182 ( 7.800 7.800 0.000) 11.031 6.183 ( -4.087 -4.087 0.000) 5.780 6.308 ( 8.046 8.046 0.000) 11.379 24.719 ( -1.262 -1.262 0.000) 1.784 25.986 ( -1.708 -1.708 0.000) 2.416 26.476 ( -17.423 -17.423 0.000) 24.640 27.066 ( -21.443 -21.443 0.000) 30.326 28.372 ( 20.452 20.452 0.000) 28.924 28.609 ( 10.045 10.045 0.000) 14.206 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 3.108 3.699 0.000) 4.832 1.820 ( 12.685 9.172 0.000) 15.653 2.166 ( 6.833 11.445 0.000) 13.330 2.292 ( 3.532 10.202 0.000) 10.796 2.478 ( 0.929 2.816 -0.000) 2.966 2.519 ( 7.005 1.431 0.000) 7.149 3.688 ( 6.711 1.829 0.000) 6.956 4.577 ( -4.797 -2.492 0.000) 5.405 4.661 ( 8.377 9.496 0.000) 12.663 5.862 ( -16.863 12.613 0.000) 21.058 6.493 ( 10.508 4.673 0.000) 11.500 6.522 ( 15.104 -11.886 -0.000) 19.220 24.764 ( 5.662 -8.324 0.000) 10.067 25.959 ( -0.989 -2.290 0.000) 2.495 26.136 ( -17.637 -19.552 0.000) 26.332 26.668 ( -18.974 -14.672 0.000) 23.985 28.696 ( 13.133 18.856 0.000) 22.979 28.790 ( 8.275 13.581 0.000) 15.904 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 4.588 4.450 0.000) 6.392 1.989 ( 3.928 3.378 0.000) 5.181 2.273 ( 4.414 10.970 0.000) 11.824 2.344 ( 1.977 10.432 0.000) 10.618 2.506 ( 2.648 6.666 0.000) 7.172 2.622 ( 3.240 0.028 0.000) 3.240 3.856 ( 10.083 1.692 0.000) 10.224 4.450 ( -8.094 -1.229 0.000) 8.186 4.829 ( 9.095 8.675 0.000) 12.569 5.543 ( -15.815 9.948 0.000) 18.684 6.690 ( 9.183 0.070 0.000) 9.184 6.755 ( 8.755 -10.570 0.000) 13.725 24.927 ( 10.778 -13.876 0.000) 17.570 25.796 ( -17.300 -20.434 0.000) 26.774 25.956 ( 0.895 -3.034 0.000) 3.163 26.346 ( -14.065 -9.522 0.000) 16.985 28.890 ( 7.116 18.240 0.000) 19.579 28.922 ( 5.199 15.692 0.000) 16.531 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 5.379 4.087 0.000) 6.755 1.982 ( -3.560 2.848 0.000) 4.558 2.338 ( 2.311 10.412 0.000) 10.665 2.363 ( -0.179 9.932 0.000) 9.934 2.581 ( 4.272 5.476 0.000) 6.945 2.640 ( -1.277 1.730 0.000) 2.150 4.063 ( 10.983 1.375 0.000) 11.068 4.271 ( -10.195 0.443 0.000) 10.205 5.021 ( 10.959 7.943 0.000) 13.535 5.258 ( -13.480 8.279 0.000) 15.819 6.828 ( 4.624 -4.381 0.000) 6.369 6.858 ( 1.785 -8.021 0.000) 8.217 25.172 ( 14.230 -17.704 0.000) 22.714 25.469 ( -16.290 -19.863 0.000) 25.689 26.002 ( 4.153 -4.186 0.000) 5.896 26.125 ( -8.728 -6.169 0.000) 10.688 28.981 ( 2.399 17.777 0.000) 17.938 28.988 ( 1.592 17.009 0.000) 17.083 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 4.328 4.328 0.000) 6.121 1.972 ( 5.984 5.984 0.000) 8.462 2.350 ( 7.406 7.406 0.000) 10.474 2.453 ( 6.107 6.107 0.000) 8.636 2.543 ( 3.790 3.790 -0.000) 5.360 2.568 ( 3.406 3.406 0.000) 4.817 3.767 ( 6.288 6.288 0.000) 8.892 4.520 ( -3.526 -3.526 0.000) 4.986 4.824 ( 7.476 7.476 0.000) 10.572 5.909 ( -9.334 -9.334 0.000) 13.200 6.449 ( 5.883 5.883 0.000) 8.319 6.599 ( 5.891 5.891 0.000) 8.331 24.676 ( -0.910 -0.910 0.000) 1.286 25.765 ( -18.565 -18.565 0.000) 26.255 25.918 ( -1.694 -1.694 0.000) 2.395 26.393 ( -13.276 -13.276 0.000) 18.776 29.003 ( 12.722 12.722 0.000) 17.992 29.025 ( 10.480 10.480 0.000) 14.821 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 4.659 4.809 0.000) 6.696 2.043 ( 1.395 2.157 0.000) 2.568 2.459 ( 4.169 7.926 0.000) 8.956 2.528 ( 2.000 8.233 0.000) 8.473 2.619 ( 3.685 4.577 -0.000) 5.876 2.635 ( 3.067 1.381 0.000) 3.364 3.924 ( 9.487 5.380 0.000) 10.907 4.432 ( -5.650 -0.678 0.000) 5.691 4.965 ( 7.509 5.427 0.000) 9.265 5.641 ( -15.453 -0.857 0.000) 15.477 6.614 ( 8.478 -2.912 0.000) 8.964 6.706 ( 4.692 1.417 0.000) 4.901 24.722 ( 5.498 -7.092 0.000) 8.974 25.421 ( -16.751 -18.031 0.000) 24.611 25.900 ( -0.070 -2.586 0.000) 2.587 26.165 ( -10.057 -8.846 0.000) 13.394 29.191 ( 6.581 11.914 0.000) 13.611 29.193 ( 7.039 12.872 0.000) 14.671 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 4.141 3.946 0.000) 5.720 2.033 ( -2.200 2.330 0.000) 3.204 2.519 ( 2.138 7.992 0.000) 8.273 2.543 ( -0.307 8.304 0.000) 8.309 2.671 ( 1.509 3.576 0.000) 3.881 2.676 ( 1.007 1.906 0.000) 2.156 4.117 ( 10.000 4.183 0.000) 10.840 4.297 ( -8.304 2.230 0.000) 8.598 5.132 ( 9.953 3.217 0.000) 10.460 5.357 ( -13.334 1.509 0.000) 13.419 6.738 ( 3.932 -3.864 0.000) 5.512 6.765 ( 1.057 -2.030 0.000) 2.288 24.880 ( 10.488 -12.194 0.000) 16.084 25.120 ( -14.146 -15.894 0.000) 21.277 25.923 ( 2.627 -3.847 0.000) 4.659 26.007 ( -6.195 -5.800 0.000) 8.486 29.278 ( 2.352 12.713 0.000) 12.929 29.281 ( 2.112 12.981 0.000) 13.152 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 4.117 4.117 0.000) 5.822 2.071 ( 0.735 0.735 0.000) 1.040 2.577 ( 4.361 4.361 0.000) 6.167 2.652 ( 4.049 4.049 0.000) 5.726 2.674 ( 2.447 2.447 -0.000) 3.461 2.680 ( 2.126 2.126 0.000) 3.006 4.058 ( 8.093 8.093 0.000) 11.445 4.413 ( -1.768 -1.768 0.000) 2.501 5.053 ( 4.215 4.215 0.000) 5.961 5.523 ( -9.732 -9.732 0.000) 13.763 6.634 ( 3.641 3.641 0.000) 5.149 6.736 ( 1.382 1.382 0.000) 1.955 24.651 ( -0.367 -0.367 0.000) 0.520 25.104 ( -14.613 -14.613 0.000) 20.666 25.862 ( -1.182 -1.182 0.000) 1.671 26.012 ( -6.754 -6.754 0.000) 9.552 29.379 ( 7.409 7.409 0.000) 10.479 29.389 ( 7.373 7.373 0.000) 10.428 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 2.639 2.875 0.000) 3.903 2.070 ( -0.895 1.473 0.000) 1.724 2.640 ( 2.371 4.219 0.000) 4.840 2.672 ( -0.850 4.522 0.000) 4.601 2.716 ( 1.482 2.332 0.000) 2.763 2.720 ( 1.148 1.881 0.000) 2.204 4.219 ( 7.964 5.947 0.000) 9.940 4.348 ( -5.096 2.653 0.000) 5.745 5.154 ( 6.790 -0.230 0.000) 6.793 5.321 ( -10.132 -4.561 0.000) 11.111 6.708 ( 3.254 0.394 0.000) 3.278 6.746 ( -0.585 -0.148 0.000) 0.603 24.703 ( 5.531 -6.047 0.000) 8.195 24.859 ( -10.477 -10.947 0.000) 15.153 25.860 ( 1.097 -2.522 0.000) 2.751 25.908 ( -3.933 -4.294 0.000) 5.823 29.477 ( 2.662 7.753 0.000) 8.197 29.481 ( 2.223 7.698 0.000) 8.013 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 1.326 1.326 0.000) 1.875 2.087 ( 0.229 0.229 0.000) 0.324 2.690 ( 1.453 1.453 0.000) 2.055 2.706 ( -0.149 -0.149 0.000) 0.211 2.758 ( 1.470 1.470 0.000) 2.079 2.759 ( 1.405 1.405 0.000) 1.987 4.327 ( 4.625 4.625 0.000) 6.540 4.377 ( -0.299 -0.299 0.000) 0.422 5.156 ( 1.247 1.247 0.000) 1.763 5.219 ( -4.979 -4.979 0.000) 7.042 6.730 ( 1.249 1.249 0.000) 1.767 6.745 ( -0.287 -0.287 0.000) 0.406 24.644 ( -0.051 -0.051 0.000) 0.071 24.698 ( -5.600 -5.600 0.000) 7.920 25.830 ( -0.420 -0.420 0.000) 0.595 25.846 ( -2.040 -2.040 0.000) 2.885 29.578 ( 2.659 2.659 0.000) 3.760 29.580 ( 2.470 2.470 0.000) 3.493 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/18252 10.0 257.065 257.065 42.805 -0.000 -0.000 0.000 3/18252 20.0 109.909 109.909 12.124 -0.000 -0.000 0.000 3/18252 30.0 65.984 65.984 6.634 -0.000 -0.000 0.000 3/18252 40.0 44.638 44.638 4.444 -0.000 -0.000 0.000 3/18252 50.0 32.867 32.867 3.291 -0.000 -0.000 0.000 3/18252 60.0 25.737 25.737 2.598 -0.000 -0.000 0.000 3/18252 70.0 21.079 21.079 2.143 -0.000 -0.000 0.000 3/18252 80.0 17.840 17.840 1.824 -0.000 -0.000 0.000 3/18252 90.0 15.473 15.473 1.588 -0.000 -0.000 0.000 3/18252 100.0 13.671 13.671 1.408 -0.000 -0.000 0.000 3/18252 110.0 12.254 12.254 1.265 -0.000 -0.000 0.000 3/18252 120.0 11.110 11.110 1.149 -0.000 -0.000 0.000 3/18252 130.0 10.166 10.166 1.053 -0.000 -0.000 0.000 3/18252 140.0 9.372 9.372 0.972 -0.000 -0.000 0.000 3/18252 150.0 8.695 8.695 0.903 -0.000 -0.000 0.000 3/18252 160.0 8.109 8.109 0.843 -0.000 -0.000 0.000 3/18252 170.0 7.597 7.597 0.790 -0.000 -0.000 0.000 3/18252 180.0 7.146 7.146 0.744 -0.000 -0.000 0.000 3/18252 190.0 6.744 6.744 0.703 -0.000 -0.000 0.000 3/18252 200.0 6.384 6.384 0.666 -0.000 -0.000 0.000 3/18252 210.0 6.060 6.060 0.633 -0.000 -0.000 0.000 3/18252 220.0 5.766 5.766 0.603 -0.000 -0.000 0.000 3/18252 230.0 5.499 5.499 0.575 -0.000 -0.000 0.000 3/18252 240.0 5.255 5.255 0.550 -0.000 -0.000 0.000 3/18252 250.0 5.031 5.031 0.527 -0.000 -0.000 0.000 3/18252 260.0 4.825 4.825 0.506 -0.000 -0.000 0.000 3/18252 270.0 4.634 4.634 0.487 -0.000 -0.000 0.000 3/18252 280.0 4.458 4.458 0.469 -0.000 -0.000 0.000 3/18252 290.0 4.294 4.294 0.452 -0.000 -0.000 0.000 3/18252 300.0 4.142 4.142 0.436 -0.000 -0.000 0.000 3/18252 310.0 4.000 4.000 0.422 -0.000 -0.000 0.000 3/18252 320.0 3.867 3.867 0.408 -0.000 -0.000 0.000 3/18252 330.0 3.742 3.742 0.395 -0.000 -0.000 0.000 3/18252 340.0 3.626 3.626 0.383 -0.000 -0.000 0.000 3/18252 350.0 3.516 3.516 0.372 -0.000 -0.000 0.000 3/18252 360.0 3.412 3.412 0.362 -0.000 -0.000 0.000 3/18252 370.0 3.315 3.315 0.351 -0.000 -0.000 0.000 3/18252 380.0 3.223 3.223 0.342 -0.000 -0.000 0.000 3/18252 390.0 3.136 3.136 0.333 -0.000 -0.000 0.000 3/18252 400.0 3.053 3.053 0.324 -0.000 -0.000 0.000 3/18252 410.0 2.975 2.975 0.316 -0.000 -0.000 0.000 3/18252 420.0 2.900 2.900 0.309 -0.000 -0.000 0.000 3/18252 430.0 2.829 2.829 0.301 -0.000 -0.000 0.000 3/18252 440.0 2.762 2.762 0.294 -0.000 -0.000 0.000 3/18252 450.0 2.698 2.698 0.288 -0.000 -0.000 0.000 3/18252 460.0 2.636 2.636 0.281 -0.000 -0.000 0.000 3/18252 470.0 2.578 2.578 0.275 -0.000 -0.000 0.000 3/18252 480.0 2.522 2.522 0.269 -0.000 -0.000 0.000 3/18252 490.0 2.468 2.468 0.264 -0.000 -0.000 0.000 3/18252 500.0 2.416 2.416 0.258 -0.000 -0.000 0.000 3/18252 510.0 2.367 2.367 0.253 -0.000 -0.000 0.000 3/18252 520.0 2.320 2.320 0.248 -0.000 -0.000 0.000 3/18252 530.0 2.274 2.274 0.244 -0.000 -0.000 0.000 3/18252 540.0 2.231 2.231 0.239 -0.000 -0.000 0.000 3/18252 550.0 2.189 2.189 0.235 -0.000 -0.000 0.000 3/18252 560.0 2.148 2.148 0.230 -0.000 -0.000 0.000 3/18252 570.0 2.109 2.109 0.226 -0.000 -0.000 0.000 3/18252 580.0 2.072 2.072 0.222 -0.000 -0.000 0.000 3/18252 590.0 2.035 2.035 0.218 -0.000 -0.000 0.000 3/18252 600.0 2.000 2.000 0.215 -0.000 -0.000 0.000 3/18252 610.0 1.966 1.966 0.211 -0.000 -0.000 0.000 3/18252 620.0 1.934 1.934 0.208 -0.000 -0.000 0.000 3/18252 630.0 1.902 1.902 0.204 -0.000 -0.000 0.000 3/18252 640.0 1.872 1.872 0.201 -0.000 -0.000 0.000 3/18252 650.0 1.842 1.842 0.198 -0.000 -0.000 0.000 3/18252 660.0 1.813 1.813 0.195 -0.000 -0.000 0.000 3/18252 670.0 1.786 1.786 0.192 -0.000 -0.000 0.000 3/18252 680.0 1.759 1.759 0.189 -0.000 -0.000 0.000 3/18252 690.0 1.732 1.732 0.186 -0.000 -0.000 0.000 3/18252 700.0 1.707 1.707 0.184 -0.000 -0.000 0.000 3/18252 710.0 1.682 1.682 0.181 -0.000 -0.000 0.000 3/18252 720.0 1.659 1.659 0.179 -0.000 -0.000 0.000 3/18252 730.0 1.635 1.635 0.176 -0.000 -0.000 0.000 3/18252 740.0 1.613 1.613 0.174 -0.000 -0.000 0.000 3/18252 750.0 1.591 1.591 0.171 -0.000 -0.000 0.000 3/18252 760.0 1.569 1.569 0.169 -0.000 -0.000 0.000 3/18252 770.0 1.549 1.549 0.167 -0.000 -0.000 0.000 3/18252 780.0 1.528 1.528 0.165 -0.000 -0.000 0.000 3/18252 790.0 1.509 1.509 0.163 -0.000 -0.000 0.000 3/18252 800.0 1.489 1.489 0.161 -0.000 -0.000 0.000 3/18252 810.0 1.471 1.471 0.159 -0.000 -0.000 0.000 3/18252 820.0 1.452 1.452 0.157 -0.000 -0.000 0.000 3/18252 830.0 1.435 1.435 0.155 -0.000 -0.000 0.000 3/18252 840.0 1.417 1.417 0.153 -0.000 -0.000 0.000 3/18252 850.0 1.400 1.400 0.151 -0.000 -0.000 0.000 3/18252 860.0 1.384 1.384 0.149 -0.000 -0.000 0.000 3/18252 870.0 1.367 1.367 0.148 -0.000 -0.000 0.000 3/18252 880.0 1.352 1.352 0.146 -0.000 -0.000 0.000 3/18252 890.0 1.336 1.336 0.144 -0.000 -0.000 0.000 3/18252 900.0 1.321 1.321 0.143 -0.000 -0.000 0.000 3/18252 910.0 1.306 1.306 0.141 -0.000 -0.000 0.000 3/18252 920.0 1.292 1.292 0.140 -0.000 -0.000 0.000 3/18252 930.0 1.278 1.278 0.138 -0.000 -0.000 0.000 3/18252 940.0 1.264 1.264 0.137 -0.000 -0.000 0.000 3/18252 950.0 1.251 1.251 0.135 -0.000 -0.000 0.000 3/18252 960.0 1.237 1.237 0.134 -0.000 -0.000 0.000 3/18252 970.0 1.224 1.224 0.132 -0.000 -0.000 0.000 3/18252 980.0 1.212 1.212 0.131 -0.000 -0.000 0.000 3/18252 990.0 1.199 1.199 0.130 -0.000 -0.000 0.000 3/18252 1000.0 1.187 1.187 0.128 -0.000 -0.000 0.000 3/18252 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:48:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|