----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:30:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.474809640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.474809640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.092926240000000 Atomic positions (fractional): *1 O 0.80618709254359 0.00000000000000 0.71601953454808 15.999 2 O 0.19381290745641 0.00000000000000 0.71601953454808 15.999 *3 O 0.50000000000000 0.00000000000000 0.21600712252447 15.999 4 O 0.00000000000000 0.50000000000000 0.78399287747553 15.999 5 O 0.50000000000000 0.69381290745641 0.71601953454808 15.999 6 O 0.50000000000000 0.30618709254359 0.71601953454808 15.999 7 O 0.00000000000000 0.19381290745641 0.28398046545192 15.999 8 O 0.30618709254359 0.50000000000000 0.28398046545192 15.999 9 O 0.69381290745641 0.50000000000000 0.28398046545192 15.999 10 O 0.00000000000000 0.80618709254359 0.28398046545192 15.999 *11 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 12 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 *13 Nb 0.00000000000000 0.50000000000000 0.22228718202792 92.906 14 Nb 0.50000000000000 0.00000000000000 0.77771281797209 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.474809640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.474809640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.092926240000000 Atomic positions (fractional): *1 O 0.80618709254359 0.00000000000000 0.71601953454808 15.999 > 1 2 O 0.19381290745641 0.00000000000000 0.71601953454808 15.999 > 2 *3 O 0.50000000000000 0.00000000000000 0.21600712252447 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.78399287747553 15.999 > 4 5 O 0.50000000000000 0.69381290745641 0.71601953454808 15.999 > 5 6 O 0.50000000000000 0.30618709254359 0.71601953454808 15.999 > 6 7 O 0.00000000000000 0.19381290745641 0.28398046545192 15.999 > 7 8 O 0.30618709254359 0.50000000000000 0.28398046545192 15.999 > 8 9 O 0.69381290745641 0.50000000000000 0.28398046545192 15.999 > 9 10 O 0.00000000000000 0.80618709254359 0.28398046545192 15.999 > 10 *11 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 11 12 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 12 *13 Nb 0.00000000000000 0.50000000000000 0.22228718202792 92.906 > 13 14 Nb 0.50000000000000 0.00000000000000 0.77771281797209 92.906 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.949619280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.949619280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.185852479999999 Atomic positions (fractional): *1 O 0.40309354627179 0.00000000000000 0.35800976727404 15.999 > 1 2 O 0.90309354627179 0.00000000000000 0.35800976727404 15.999 > 1 3 O 0.40309354627179 0.50000000000000 0.35800976727404 15.999 > 1 4 O 0.90309354627179 0.50000000000000 0.35800976727404 15.999 > 1 5 O 0.40309354627179 0.00000000000000 0.85800976727404 15.999 > 1 6 O 0.90309354627179 0.00000000000000 0.85800976727404 15.999 > 1 7 O 0.40309354627179 0.50000000000000 0.85800976727404 15.999 > 1 8 O 0.90309354627179 0.50000000000000 0.85800976727404 15.999 > 1 9 O 0.09690645372821 0.00000000000000 0.35800976727404 15.999 > 2 10 O 0.59690645372821 0.00000000000000 0.35800976727404 15.999 > 2 11 O 0.09690645372821 0.50000000000000 0.35800976727404 15.999 > 2 12 O 0.59690645372821 0.50000000000000 0.35800976727404 15.999 > 2 13 O 0.09690645372821 0.00000000000000 0.85800976727404 15.999 > 2 14 O 0.59690645372821 0.00000000000000 0.85800976727404 15.999 > 2 15 O 0.09690645372821 0.50000000000000 0.85800976727404 15.999 > 2 16 O 0.59690645372821 0.50000000000000 0.85800976727404 15.999 > 2 *17 O 0.25000000000000 0.00000000000000 0.10800356126223 15.999 > 3 18 O 0.75000000000000 0.00000000000000 0.10800356126223 15.999 > 3 19 O 0.25000000000000 0.50000000000000 0.10800356126223 15.999 > 3 20 O 0.75000000000000 0.50000000000000 0.10800356126223 15.999 > 3 21 O 0.25000000000000 0.00000000000000 0.60800356126223 15.999 > 3 22 O 0.75000000000000 0.00000000000000 0.60800356126223 15.999 > 3 23 O 0.25000000000000 0.50000000000000 0.60800356126223 15.999 > 3 24 O 0.75000000000000 0.50000000000000 0.60800356126223 15.999 > 3 25 O 0.00000000000000 0.25000000000000 0.39199643873777 15.999 > 4 26 O 0.50000000000000 0.25000000000000 0.39199643873777 15.999 > 4 27 O 0.00000000000000 0.75000000000000 0.39199643873777 15.999 > 4 28 O 0.50000000000000 0.75000000000000 0.39199643873777 15.999 > 4 29 O 0.00000000000000 0.25000000000000 0.89199643873777 15.999 > 4 30 O 0.50000000000000 0.25000000000000 0.89199643873777 15.999 > 4 31 O 0.00000000000000 0.75000000000000 0.89199643873777 15.999 > 4 32 O 0.50000000000000 0.75000000000000 0.89199643873777 15.999 > 4 33 O 0.25000000000000 0.34690645372821 0.35800976727404 15.999 > 5 34 O 0.75000000000000 0.34690645372821 0.35800976727404 15.999 > 5 35 O 0.25000000000000 0.84690645372821 0.35800976727404 15.999 > 5 36 O 0.75000000000000 0.84690645372821 0.35800976727404 15.999 > 5 37 O 0.25000000000000 0.34690645372821 0.85800976727404 15.999 > 5 38 O 0.75000000000000 0.34690645372821 0.85800976727404 15.999 > 5 39 O 0.25000000000000 0.84690645372821 0.85800976727404 15.999 > 5 40 O 0.75000000000000 0.84690645372821 0.85800976727404 15.999 > 5 41 O 0.25000000000000 0.15309354627179 0.35800976727404 15.999 > 6 42 O 0.75000000000000 0.15309354627179 0.35800976727404 15.999 > 6 43 O 0.25000000000000 0.65309354627179 0.35800976727404 15.999 > 6 44 O 0.75000000000000 0.65309354627179 0.35800976727404 15.999 > 6 45 O 0.25000000000000 0.15309354627179 0.85800976727404 15.999 > 6 46 O 0.75000000000000 0.15309354627179 0.85800976727404 15.999 > 6 47 O 0.25000000000000 0.65309354627179 0.85800976727404 15.999 > 6 48 O 0.75000000000000 0.65309354627179 0.85800976727404 15.999 > 6 49 O 0.00000000000000 0.09690645372821 0.14199023272596 15.999 > 7 50 O 0.50000000000000 0.09690645372821 0.14199023272596 15.999 > 7 51 O 0.00000000000000 0.59690645372821 0.14199023272596 15.999 > 7 52 O 0.50000000000000 0.59690645372821 0.14199023272596 15.999 > 7 53 O 0.00000000000000 0.09690645372821 0.64199023272596 15.999 > 7 54 O 0.50000000000000 0.09690645372821 0.64199023272596 15.999 > 7 55 O 0.00000000000000 0.59690645372821 0.64199023272596 15.999 > 7 56 O 0.50000000000000 0.59690645372821 0.64199023272596 15.999 > 7 57 O 0.15309354627179 0.25000000000000 0.14199023272596 15.999 > 8 58 O 0.65309354627179 0.25000000000000 0.14199023272596 15.999 > 8 59 O 0.15309354627179 0.75000000000000 0.14199023272596 15.999 > 8 60 O 0.65309354627179 0.75000000000000 0.14199023272596 15.999 > 8 61 O 0.15309354627179 0.25000000000000 0.64199023272596 15.999 > 8 62 O 0.65309354627179 0.25000000000000 0.64199023272596 15.999 > 8 63 O 0.15309354627179 0.75000000000000 0.64199023272596 15.999 > 8 64 O 0.65309354627179 0.75000000000000 0.64199023272596 15.999 > 8 65 O 0.34690645372821 0.25000000000000 0.14199023272596 15.999 > 9 66 O 0.84690645372821 0.25000000000000 0.14199023272596 15.999 > 9 67 O 0.34690645372821 0.75000000000000 0.14199023272596 15.999 > 9 68 O 0.84690645372821 0.75000000000000 0.14199023272596 15.999 > 9 69 O 0.34690645372821 0.25000000000000 0.64199023272596 15.999 > 9 70 O 0.84690645372821 0.25000000000000 0.64199023272596 15.999 > 9 71 O 0.34690645372821 0.75000000000000 0.64199023272596 15.999 > 9 72 O 0.84690645372821 0.75000000000000 0.64199023272596 15.999 > 9 73 O 0.00000000000000 0.40309354627179 0.14199023272596 15.999 > 10 74 O 0.50000000000000 0.40309354627179 0.14199023272596 15.999 > 10 75 O 0.00000000000000 0.90309354627179 0.14199023272596 15.999 > 10 76 O 0.50000000000000 0.90309354627179 0.14199023272596 15.999 > 10 77 O 0.00000000000000 0.40309354627179 0.64199023272596 15.999 > 10 78 O 0.50000000000000 0.40309354627179 0.64199023272596 15.999 > 10 79 O 0.00000000000000 0.90309354627179 0.64199023272596 15.999 > 10 80 O 0.50000000000000 0.90309354627179 0.64199023272596 15.999 > 10 *81 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 11 82 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 11 83 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 11 84 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 11 85 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 11 86 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 11 87 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 11 88 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 11 89 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 12 90 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 12 91 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 12 92 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 12 93 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 12 94 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 12 95 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 12 96 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 12 *97 Nb 0.00000000000000 0.25000000000000 0.11114359101396 92.906 > 13 98 Nb 0.50000000000000 0.25000000000000 0.11114359101396 92.906 > 13 99 Nb 0.00000000000000 0.75000000000000 0.11114359101396 92.906 > 13 100 Nb 0.50000000000000 0.75000000000000 0.11114359101396 92.906 > 13 101 Nb 0.00000000000000 0.25000000000000 0.61114359101396 92.906 > 13 102 Nb 0.50000000000000 0.25000000000000 0.61114359101396 92.906 > 13 103 Nb 0.00000000000000 0.75000000000000 0.61114359101396 92.906 > 13 104 Nb 0.50000000000000 0.75000000000000 0.61114359101396 92.906 > 13 105 Nb 0.25000000000000 0.00000000000000 0.38885640898604 92.906 > 14 106 Nb 0.75000000000000 0.00000000000000 0.38885640898604 92.906 > 14 107 Nb 0.25000000000000 0.50000000000000 0.38885640898604 92.906 > 14 108 Nb 0.75000000000000 0.50000000000000 0.38885640898604 92.906 > 14 109 Nb 0.25000000000000 0.00000000000000 0.88885640898604 92.906 > 14 110 Nb 0.75000000000000 0.00000000000000 0.88885640898604 92.906 > 14 111 Nb 0.25000000000000 0.50000000000000 0.88885640898604 92.906 > 14 112 Nb 0.75000000000000 0.50000000000000 0.88885640898604 92.906 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3396751 0.0000000 0.0000000 0.0000000 4.3396751 0.0000000 0.0000000 0.0000000 4.2586307 -------------------------- Born effective charges -------------------------- 1 O -4.3923328 0.0000000 1.1668343 0.0000000 -1.3093521 0.0000000 0.6615774 0.0000000 -1.2901547 2 O -4.3923328 0.0000000 -1.1668343 0.0000000 -1.3093521 0.0000000 -0.6615774 0.0000000 -1.2901547 3 O -0.8509994 0.0000000 0.0000000 0.0000000 -0.8509994 0.0000000 0.0000000 0.0000000 -4.7189511 4 O -0.8509994 0.0000000 0.0000000 0.0000000 -0.8509994 0.0000000 0.0000000 0.0000000 -4.7189511 5 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 -1.1668343 0.0000000 -0.6615774 -1.2901547 6 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 1.1668343 0.0000000 0.6615774 -1.2901547 7 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 1.1668343 0.0000000 0.6615774 -1.2901547 8 O -4.3923328 0.0000000 -1.1668343 0.0000000 -1.3093521 0.0000000 -0.6615774 0.0000000 -1.2901547 9 O -4.3923328 0.0000000 1.1668343 0.0000000 -1.3093521 0.0000000 0.6615774 0.0000000 -1.2901547 10 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 -1.1668343 0.0000000 -0.6615774 -1.2901547 11 P 5.8182742 0.0000000 0.0000000 0.0000000 5.8182742 0.0000000 0.0000000 0.0000000 3.4514290 12 P 5.8182742 0.0000000 0.0000000 0.0000000 5.8182742 0.0000000 0.0000000 0.0000000 3.4514290 13 Nb 6.4360950 0.0000000 0.0000000 0.0000000 6.4360950 0.0000000 0.0000000 0.0000000 6.4281407 14 Nb 6.4360950 0.0000000 0.0000000 0.0000000 6.4360950 0.0000000 0.0000000 0.0000000 6.4281407 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 548 Number of blocks in projector: 552 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: 188 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (548, 537), data: False |-- (64, 64), data: True |-- (110, 106), data: True |-- (186, 184), data: True |-- (188, 183), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.448 Solver_block: 160 / 160 - Time: 0.317 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.775 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 548 Number of blocks in projector: 552 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: 188 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (548, 537), data: False |-- (64, 64), data: True |-- (110, 106), data: True |-- (186, 184), data: True |-- (188, 183), 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 2026-01-07 20:30:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:30:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.474809640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.474809640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.092926240000000 Atomic positions (fractional): 1 O 0.80618709254359 0.00000000000000 0.71601953454808 15.999 2 O 0.19381290745641 0.00000000000000 0.71601953454808 15.999 3 O 0.50000000000000 0.00000000000000 0.21600712252447 15.999 4 O 0.00000000000000 0.50000000000000 0.78399287747553 15.999 5 O 0.50000000000000 0.69381290745641 0.71601953454808 15.999 6 O 0.50000000000000 0.30618709254359 0.71601953454808 15.999 7 O 0.00000000000000 0.19381290745641 0.28398046545192 15.999 8 O 0.30618709254359 0.50000000000000 0.28398046545192 15.999 9 O 0.69381290745641 0.50000000000000 0.28398046545192 15.999 10 O 0.00000000000000 0.80618709254359 0.28398046545192 15.999 11 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 12 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 13 Nb 0.00000000000000 0.50000000000000 0.22228718202792 92.906 14 Nb 0.50000000000000 0.00000000000000 0.77771281797209 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.949619280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.949619280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.185852479999999 Atomic positions (fractional): 1 O 0.40309354627179 0.00000000000000 0.35800976727404 15.999 > 1 2 O 0.90309354627179 0.00000000000000 0.35800976727404 15.999 > 1 3 O 0.40309354627179 0.50000000000000 0.35800976727404 15.999 > 1 4 O 0.90309354627179 0.50000000000000 0.35800976727404 15.999 > 1 5 O 0.40309354627179 0.00000000000000 0.85800976727404 15.999 > 1 6 O 0.90309354627179 0.00000000000000 0.85800976727404 15.999 > 1 7 O 0.40309354627179 0.50000000000000 0.85800976727404 15.999 > 1 8 O 0.90309354627179 0.50000000000000 0.85800976727404 15.999 > 1 9 O 0.09690645372821 0.00000000000000 0.35800976727404 15.999 > 9 10 O 0.59690645372821 0.00000000000000 0.35800976727404 15.999 > 9 11 O 0.09690645372821 0.50000000000000 0.35800976727404 15.999 > 9 12 O 0.59690645372821 0.50000000000000 0.35800976727404 15.999 > 9 13 O 0.09690645372821 0.00000000000000 0.85800976727404 15.999 > 9 14 O 0.59690645372821 0.00000000000000 0.85800976727404 15.999 > 9 15 O 0.09690645372821 0.50000000000000 0.85800976727404 15.999 > 9 16 O 0.59690645372821 0.50000000000000 0.85800976727404 15.999 > 9 17 O 0.25000000000000 0.00000000000000 0.10800356126223 15.999 > 17 18 O 0.75000000000000 0.00000000000000 0.10800356126223 15.999 > 17 19 O 0.25000000000000 0.50000000000000 0.10800356126223 15.999 > 17 20 O 0.75000000000000 0.50000000000000 0.10800356126223 15.999 > 17 21 O 0.25000000000000 0.00000000000000 0.60800356126223 15.999 > 17 22 O 0.75000000000000 0.00000000000000 0.60800356126223 15.999 > 17 23 O 0.25000000000000 0.50000000000000 0.60800356126223 15.999 > 17 24 O 0.75000000000000 0.50000000000000 0.60800356126223 15.999 > 17 25 O 0.00000000000000 0.25000000000000 0.39199643873777 15.999 > 25 26 O 0.50000000000000 0.25000000000000 0.39199643873777 15.999 > 25 27 O 0.00000000000000 0.75000000000000 0.39199643873777 15.999 > 25 28 O 0.50000000000000 0.75000000000000 0.39199643873777 15.999 > 25 29 O 0.00000000000000 0.25000000000000 0.89199643873777 15.999 > 25 30 O 0.50000000000000 0.25000000000000 0.89199643873777 15.999 > 25 31 O 0.00000000000000 0.75000000000000 0.89199643873777 15.999 > 25 32 O 0.50000000000000 0.75000000000000 0.89199643873777 15.999 > 25 33 O 0.25000000000000 0.34690645372821 0.35800976727404 15.999 > 33 34 O 0.75000000000000 0.34690645372821 0.35800976727404 15.999 > 33 35 O 0.25000000000000 0.84690645372821 0.35800976727404 15.999 > 33 36 O 0.75000000000000 0.84690645372821 0.35800976727404 15.999 > 33 37 O 0.25000000000000 0.34690645372821 0.85800976727404 15.999 > 33 38 O 0.75000000000000 0.34690645372821 0.85800976727404 15.999 > 33 39 O 0.25000000000000 0.84690645372821 0.85800976727404 15.999 > 33 40 O 0.75000000000000 0.84690645372821 0.85800976727404 15.999 > 33 41 O 0.25000000000000 0.15309354627179 0.35800976727404 15.999 > 41 42 O 0.75000000000000 0.15309354627179 0.35800976727404 15.999 > 41 43 O 0.25000000000000 0.65309354627179 0.35800976727404 15.999 > 41 44 O 0.75000000000000 0.65309354627179 0.35800976727404 15.999 > 41 45 O 0.25000000000000 0.15309354627179 0.85800976727404 15.999 > 41 46 O 0.75000000000000 0.15309354627179 0.85800976727404 15.999 > 41 47 O 0.25000000000000 0.65309354627179 0.85800976727404 15.999 > 41 48 O 0.75000000000000 0.65309354627179 0.85800976727404 15.999 > 41 49 O 0.00000000000000 0.09690645372821 0.14199023272596 15.999 > 49 50 O 0.50000000000000 0.09690645372821 0.14199023272596 15.999 > 49 51 O 0.00000000000000 0.59690645372821 0.14199023272596 15.999 > 49 52 O 0.50000000000000 0.59690645372821 0.14199023272596 15.999 > 49 53 O 0.00000000000000 0.09690645372821 0.64199023272596 15.999 > 49 54 O 0.50000000000000 0.09690645372821 0.64199023272596 15.999 > 49 55 O 0.00000000000000 0.59690645372821 0.64199023272596 15.999 > 49 56 O 0.50000000000000 0.59690645372821 0.64199023272596 15.999 > 49 57 O 0.15309354627179 0.25000000000000 0.14199023272596 15.999 > 57 58 O 0.65309354627179 0.25000000000000 0.14199023272596 15.999 > 57 59 O 0.15309354627179 0.75000000000000 0.14199023272596 15.999 > 57 60 O 0.65309354627179 0.75000000000000 0.14199023272596 15.999 > 57 61 O 0.15309354627179 0.25000000000000 0.64199023272596 15.999 > 57 62 O 0.65309354627179 0.25000000000000 0.64199023272596 15.999 > 57 63 O 0.15309354627179 0.75000000000000 0.64199023272596 15.999 > 57 64 O 0.65309354627179 0.75000000000000 0.64199023272596 15.999 > 57 65 O 0.34690645372821 0.25000000000000 0.14199023272596 15.999 > 65 66 O 0.84690645372821 0.25000000000000 0.14199023272596 15.999 > 65 67 O 0.34690645372821 0.75000000000000 0.14199023272596 15.999 > 65 68 O 0.84690645372821 0.75000000000000 0.14199023272596 15.999 > 65 69 O 0.34690645372821 0.25000000000000 0.64199023272596 15.999 > 65 70 O 0.84690645372821 0.25000000000000 0.64199023272596 15.999 > 65 71 O 0.34690645372821 0.75000000000000 0.64199023272596 15.999 > 65 72 O 0.84690645372821 0.75000000000000 0.64199023272596 15.999 > 65 73 O 0.00000000000000 0.40309354627179 0.14199023272596 15.999 > 73 74 O 0.50000000000000 0.40309354627179 0.14199023272596 15.999 > 73 75 O 0.00000000000000 0.90309354627179 0.14199023272596 15.999 > 73 76 O 0.50000000000000 0.90309354627179 0.14199023272596 15.999 > 73 77 O 0.00000000000000 0.40309354627179 0.64199023272596 15.999 > 73 78 O 0.50000000000000 0.40309354627179 0.64199023272596 15.999 > 73 79 O 0.00000000000000 0.90309354627179 0.64199023272596 15.999 > 73 80 O 0.50000000000000 0.90309354627179 0.64199023272596 15.999 > 73 81 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 81 82 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 81 83 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 81 84 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 81 85 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 81 86 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 81 87 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 81 88 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 81 89 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 89 90 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 89 91 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 89 92 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 89 93 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 89 94 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 89 95 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 89 96 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 89 97 Nb 0.00000000000000 0.25000000000000 0.11114359101396 92.906 > 97 98 Nb 0.50000000000000 0.25000000000000 0.11114359101396 92.906 > 97 99 Nb 0.00000000000000 0.75000000000000 0.11114359101396 92.906 > 97 100 Nb 0.50000000000000 0.75000000000000 0.11114359101396 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.61114359101396 92.906 > 97 102 Nb 0.50000000000000 0.25000000000000 0.61114359101396 92.906 > 97 103 Nb 0.00000000000000 0.75000000000000 0.61114359101396 92.906 > 97 104 Nb 0.50000000000000 0.75000000000000 0.61114359101396 92.906 > 97 105 Nb 0.25000000000000 0.00000000000000 0.38885640898604 92.906 > 105 106 Nb 0.75000000000000 0.00000000000000 0.38885640898604 92.906 > 105 107 Nb 0.25000000000000 0.50000000000000 0.38885640898604 92.906 > 105 108 Nb 0.75000000000000 0.50000000000000 0.38885640898604 92.906 > 105 109 Nb 0.25000000000000 0.00000000000000 0.88885640898604 92.906 > 105 110 Nb 0.75000000000000 0.00000000000000 0.88885640898604 92.906 > 105 111 Nb 0.25000000000000 0.50000000000000 0.88885640898604 92.906 > 105 112 Nb 0.75000000000000 0.50000000000000 0.88885640898604 92.906 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3396751 0.0000000 0.0000000 0.0000000 4.3396751 0.0000000 0.0000000 0.0000000 4.2586307 -------------------------- Born effective charges -------------------------- 1 O -4.3923328 0.0000000 1.1668343 0.0000000 -1.3093521 0.0000000 0.6615774 0.0000000 -1.2901547 2 O -4.3923328 0.0000000 -1.1668343 0.0000000 -1.3093521 0.0000000 -0.6615774 0.0000000 -1.2901547 3 O -0.8509994 0.0000000 0.0000000 0.0000000 -0.8509994 0.0000000 0.0000000 0.0000000 -4.7189511 4 O -0.8509994 0.0000000 0.0000000 0.0000000 -0.8509994 0.0000000 0.0000000 0.0000000 -4.7189511 5 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 -1.1668343 0.0000000 -0.6615774 -1.2901547 6 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 1.1668343 0.0000000 0.6615774 -1.2901547 7 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 1.1668343 0.0000000 0.6615774 -1.2901547 8 O -4.3923328 0.0000000 -1.1668343 0.0000000 -1.3093521 0.0000000 -0.6615774 0.0000000 -1.2901547 9 O -4.3923328 0.0000000 1.1668343 0.0000000 -1.3093521 0.0000000 0.6615774 0.0000000 -1.2901547 10 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 -1.1668343 0.0000000 -0.6615774 -1.2901547 11 P 5.8182742 0.0000000 0.0000000 0.0000000 5.8182742 0.0000000 0.0000000 0.0000000 3.4514290 12 P 5.8182742 0.0000000 0.0000000 0.0000000 5.8182742 0.0000000 0.0000000 0.0000000 3.4514290 13 Nb 6.4360950 0.0000000 0.0000000 0.0000000 6.4360950 0.0000000 0.0000000 0.0000000 6.4281407 14 Nb 6.4360950 0.0000000 0.0000000 0.0000000 6.4360950 0.0000000 0.0000000 0.0000000 6.4281407 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, 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[ 81, 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[ 97, 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: 0.00000196 (zzz) 0.00000196 (zzz) 0.00000196 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (zx) 0.00000002 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:30:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:30:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.474809640000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.474809640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.092926240000000 Atomic positions (fractional): 1 O 0.80618709254359 0.00000000000000 0.71601953454808 15.999 2 O 0.19381290745641 0.00000000000000 0.71601953454808 15.999 3 O 0.50000000000000 0.00000000000000 0.21600712252447 15.999 4 O 0.00000000000000 0.50000000000000 0.78399287747553 15.999 5 O 0.50000000000000 0.69381290745641 0.71601953454808 15.999 6 O 0.50000000000000 0.30618709254359 0.71601953454808 15.999 7 O 0.00000000000000 0.19381290745641 0.28398046545192 15.999 8 O 0.30618709254359 0.50000000000000 0.28398046545192 15.999 9 O 0.69381290745641 0.50000000000000 0.28398046545192 15.999 10 O 0.00000000000000 0.80618709254359 0.28398046545192 15.999 11 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 12 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 13 Nb 0.00000000000000 0.50000000000000 0.22228718202792 92.906 14 Nb 0.50000000000000 0.00000000000000 0.77771281797209 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.949619280000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.949619280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.185852479999999 Atomic positions (fractional): 1 O 0.40309354627179 0.00000000000000 0.35800976727404 15.999 > 1 2 O 0.90309354627179 0.00000000000000 0.35800976727404 15.999 > 1 3 O 0.40309354627179 0.50000000000000 0.35800976727404 15.999 > 1 4 O 0.90309354627179 0.50000000000000 0.35800976727404 15.999 > 1 5 O 0.40309354627179 0.00000000000000 0.85800976727404 15.999 > 1 6 O 0.90309354627179 0.00000000000000 0.85800976727404 15.999 > 1 7 O 0.40309354627179 0.50000000000000 0.85800976727404 15.999 > 1 8 O 0.90309354627179 0.50000000000000 0.85800976727404 15.999 > 1 9 O 0.09690645372821 0.00000000000000 0.35800976727404 15.999 > 9 10 O 0.59690645372821 0.00000000000000 0.35800976727404 15.999 > 9 11 O 0.09690645372821 0.50000000000000 0.35800976727404 15.999 > 9 12 O 0.59690645372821 0.50000000000000 0.35800976727404 15.999 > 9 13 O 0.09690645372821 0.00000000000000 0.85800976727404 15.999 > 9 14 O 0.59690645372821 0.00000000000000 0.85800976727404 15.999 > 9 15 O 0.09690645372821 0.50000000000000 0.85800976727404 15.999 > 9 16 O 0.59690645372821 0.50000000000000 0.85800976727404 15.999 > 9 17 O 0.25000000000000 0.00000000000000 0.10800356126223 15.999 > 17 18 O 0.75000000000000 0.00000000000000 0.10800356126223 15.999 > 17 19 O 0.25000000000000 0.50000000000000 0.10800356126223 15.999 > 17 20 O 0.75000000000000 0.50000000000000 0.10800356126223 15.999 > 17 21 O 0.25000000000000 0.00000000000000 0.60800356126223 15.999 > 17 22 O 0.75000000000000 0.00000000000000 0.60800356126223 15.999 > 17 23 O 0.25000000000000 0.50000000000000 0.60800356126223 15.999 > 17 24 O 0.75000000000000 0.50000000000000 0.60800356126223 15.999 > 17 25 O 0.00000000000000 0.25000000000000 0.39199643873777 15.999 > 25 26 O 0.50000000000000 0.25000000000000 0.39199643873777 15.999 > 25 27 O 0.00000000000000 0.75000000000000 0.39199643873777 15.999 > 25 28 O 0.50000000000000 0.75000000000000 0.39199643873777 15.999 > 25 29 O 0.00000000000000 0.25000000000000 0.89199643873777 15.999 > 25 30 O 0.50000000000000 0.25000000000000 0.89199643873777 15.999 > 25 31 O 0.00000000000000 0.75000000000000 0.89199643873777 15.999 > 25 32 O 0.50000000000000 0.75000000000000 0.89199643873777 15.999 > 25 33 O 0.25000000000000 0.34690645372821 0.35800976727404 15.999 > 33 34 O 0.75000000000000 0.34690645372821 0.35800976727404 15.999 > 33 35 O 0.25000000000000 0.84690645372821 0.35800976727404 15.999 > 33 36 O 0.75000000000000 0.84690645372821 0.35800976727404 15.999 > 33 37 O 0.25000000000000 0.34690645372821 0.85800976727404 15.999 > 33 38 O 0.75000000000000 0.34690645372821 0.85800976727404 15.999 > 33 39 O 0.25000000000000 0.84690645372821 0.85800976727404 15.999 > 33 40 O 0.75000000000000 0.84690645372821 0.85800976727404 15.999 > 33 41 O 0.25000000000000 0.15309354627179 0.35800976727404 15.999 > 41 42 O 0.75000000000000 0.15309354627179 0.35800976727404 15.999 > 41 43 O 0.25000000000000 0.65309354627179 0.35800976727404 15.999 > 41 44 O 0.75000000000000 0.65309354627179 0.35800976727404 15.999 > 41 45 O 0.25000000000000 0.15309354627179 0.85800976727404 15.999 > 41 46 O 0.75000000000000 0.15309354627179 0.85800976727404 15.999 > 41 47 O 0.25000000000000 0.65309354627179 0.85800976727404 15.999 > 41 48 O 0.75000000000000 0.65309354627179 0.85800976727404 15.999 > 41 49 O 0.00000000000000 0.09690645372821 0.14199023272596 15.999 > 49 50 O 0.50000000000000 0.09690645372821 0.14199023272596 15.999 > 49 51 O 0.00000000000000 0.59690645372821 0.14199023272596 15.999 > 49 52 O 0.50000000000000 0.59690645372821 0.14199023272596 15.999 > 49 53 O 0.00000000000000 0.09690645372821 0.64199023272596 15.999 > 49 54 O 0.50000000000000 0.09690645372821 0.64199023272596 15.999 > 49 55 O 0.00000000000000 0.59690645372821 0.64199023272596 15.999 > 49 56 O 0.50000000000000 0.59690645372821 0.64199023272596 15.999 > 49 57 O 0.15309354627179 0.25000000000000 0.14199023272596 15.999 > 57 58 O 0.65309354627179 0.25000000000000 0.14199023272596 15.999 > 57 59 O 0.15309354627179 0.75000000000000 0.14199023272596 15.999 > 57 60 O 0.65309354627179 0.75000000000000 0.14199023272596 15.999 > 57 61 O 0.15309354627179 0.25000000000000 0.64199023272596 15.999 > 57 62 O 0.65309354627179 0.25000000000000 0.64199023272596 15.999 > 57 63 O 0.15309354627179 0.75000000000000 0.64199023272596 15.999 > 57 64 O 0.65309354627179 0.75000000000000 0.64199023272596 15.999 > 57 65 O 0.34690645372821 0.25000000000000 0.14199023272596 15.999 > 65 66 O 0.84690645372821 0.25000000000000 0.14199023272596 15.999 > 65 67 O 0.34690645372821 0.75000000000000 0.14199023272596 15.999 > 65 68 O 0.84690645372821 0.75000000000000 0.14199023272596 15.999 > 65 69 O 0.34690645372821 0.25000000000000 0.64199023272596 15.999 > 65 70 O 0.84690645372821 0.25000000000000 0.64199023272596 15.999 > 65 71 O 0.34690645372821 0.75000000000000 0.64199023272596 15.999 > 65 72 O 0.84690645372821 0.75000000000000 0.64199023272596 15.999 > 65 73 O 0.00000000000000 0.40309354627179 0.14199023272596 15.999 > 73 74 O 0.50000000000000 0.40309354627179 0.14199023272596 15.999 > 73 75 O 0.00000000000000 0.90309354627179 0.14199023272596 15.999 > 73 76 O 0.50000000000000 0.90309354627179 0.14199023272596 15.999 > 73 77 O 0.00000000000000 0.40309354627179 0.64199023272596 15.999 > 73 78 O 0.50000000000000 0.40309354627179 0.64199023272596 15.999 > 73 79 O 0.00000000000000 0.90309354627179 0.64199023272596 15.999 > 73 80 O 0.50000000000000 0.90309354627179 0.64199023272596 15.999 > 73 81 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 81 82 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 81 83 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 81 84 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 81 85 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 81 86 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 81 87 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 81 88 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 81 89 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 89 90 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 89 91 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 89 92 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 89 93 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 89 94 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 89 95 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 89 96 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 89 97 Nb 0.00000000000000 0.25000000000000 0.11114359101396 92.906 > 97 98 Nb 0.50000000000000 0.25000000000000 0.11114359101396 92.906 > 97 99 Nb 0.00000000000000 0.75000000000000 0.11114359101396 92.906 > 97 100 Nb 0.50000000000000 0.75000000000000 0.11114359101396 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.61114359101396 92.906 > 97 102 Nb 0.50000000000000 0.25000000000000 0.61114359101396 92.906 > 97 103 Nb 0.00000000000000 0.75000000000000 0.61114359101396 92.906 > 97 104 Nb 0.50000000000000 0.75000000000000 0.61114359101396 92.906 > 97 105 Nb 0.25000000000000 0.00000000000000 0.38885640898604 92.906 > 105 106 Nb 0.75000000000000 0.00000000000000 0.38885640898604 92.906 > 105 107 Nb 0.25000000000000 0.50000000000000 0.38885640898604 92.906 > 105 108 Nb 0.75000000000000 0.50000000000000 0.38885640898604 92.906 > 105 109 Nb 0.25000000000000 0.00000000000000 0.88885640898604 92.906 > 105 110 Nb 0.75000000000000 0.00000000000000 0.88885640898604 92.906 > 105 111 Nb 0.25000000000000 0.50000000000000 0.88885640898604 92.906 > 105 112 Nb 0.75000000000000 0.50000000000000 0.88885640898604 92.906 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3396751 0.0000000 0.0000000 0.0000000 4.3396751 0.0000000 0.0000000 0.0000000 4.2586307 -------------------------- Born effective charges -------------------------- 1 O -4.3923328 0.0000000 1.1668343 0.0000000 -1.3093521 0.0000000 0.6615774 0.0000000 -1.2901547 2 O -4.3923328 0.0000000 -1.1668343 0.0000000 -1.3093521 0.0000000 -0.6615774 0.0000000 -1.2901547 3 O -0.8509994 0.0000000 0.0000000 0.0000000 -0.8509994 0.0000000 0.0000000 0.0000000 -4.7189511 4 O -0.8509994 0.0000000 0.0000000 0.0000000 -0.8509994 0.0000000 0.0000000 0.0000000 -4.7189511 5 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 -1.1668343 0.0000000 -0.6615774 -1.2901547 6 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 1.1668343 0.0000000 0.6615774 -1.2901547 7 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 1.1668343 0.0000000 0.6615774 -1.2901547 8 O -4.3923328 0.0000000 -1.1668343 0.0000000 -1.3093521 0.0000000 -0.6615774 0.0000000 -1.2901547 9 O -4.3923328 0.0000000 1.1668343 0.0000000 -1.3093521 0.0000000 0.6615774 0.0000000 -1.2901547 10 O -1.3093521 0.0000000 0.0000000 0.0000000 -4.3923328 -1.1668343 0.0000000 -0.6615774 -1.2901547 11 P 5.8182742 0.0000000 0.0000000 0.0000000 5.8182742 0.0000000 0.0000000 0.0000000 3.4514290 12 P 5.8182742 0.0000000 0.0000000 0.0000000 5.8182742 0.0000000 0.0000000 0.0000000 3.4514290 13 Nb 6.4360950 0.0000000 0.0000000 0.0000000 6.4360950 0.0000000 0.0000000 0.0000000 6.4281407 14 Nb 6.4360950 0.0000000 0.0000000 0.0000000 6.4360950 0.0000000 0.0000000 0.0000000 6.4281407 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000196 (zzz) 0.00000196 (zzz) 0.00000196 (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 ... [ 8 8 12 ] 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: 0.75, Number of G-points: 299, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 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 0.521 ( 0.000 0.000 0.000) 0.000 3.074 ( -0.000 -0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 4.531 ( 0.000 -0.000 0.000) 0.000 4.924 ( 0.000 -0.000 -0.000) 0.000 5.723 ( 0.000 -0.000 0.000) 0.000 5.723 ( 0.000 0.000 0.000) 0.000 6.373 ( -0.000 0.000 0.000) 0.000 6.373 ( 0.000 0.000 -0.000) 0.000 7.233 ( -0.000 0.000 0.000) 0.000 7.775 ( 0.000 0.000 0.000) 0.000 7.775 ( 0.000 0.000 0.000) 0.000 7.912 ( 0.000 0.000 0.000) 0.000 7.912 ( 0.000 0.000 0.000) 0.000 7.921 ( 0.000 0.000 -0.000) 0.000 10.031 ( 0.000 0.000 -0.000) 0.000 10.031 ( 0.000 0.000 -0.000) 0.000 10.470 ( 0.000 0.000 -0.000) 0.000 10.951 ( 0.000 -0.000 -0.000) 0.000 10.951 ( 0.000 -0.000 0.000) 0.000 12.756 ( 0.000 0.000 0.000) 0.000 12.949 ( -0.000 0.000 0.000) 0.000 13.244 ( 0.000 0.000 -0.000) 0.000 16.827 ( -0.000 0.000 0.000) 0.000 16.827 ( 0.000 -0.000 0.000) 0.000 17.380 ( 0.000 0.000 0.000) 0.000 17.380 ( -0.000 0.000 0.000) 0.000 17.450 ( 0.000 0.000 0.000) 0.000 17.776 ( 0.000 -0.000 0.000) 0.000 22.184 ( -0.000 0.000 0.000) 0.000 22.190 ( 0.000 0.000 0.000) 0.000 28.810 ( 0.000 -0.000 0.000) 0.000 29.407 ( 0.000 0.000 0.000) 0.000 29.407 ( -0.000 -0.000 0.000) 0.000 29.459 ( 0.000 0.000 0.000) 0.000 29.459 ( 0.000 0.000 0.000) 0.000 31.520 ( 0.000 0.000 0.000) 0.000 32.268 ( -0.000 -0.000 0.000) 0.000 34.404 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 35.265 0.000 0.000) 35.265 0.726 ( 36.557 0.000 0.000) 36.557 1.121 ( 45.373 0.000 0.000) 45.373 1.610 ( 75.967 0.000 0.000) 75.967 3.036 ( -3.995 0.000 0.000) 3.995 3.638 ( 50.644 0.000 0.000) 50.644 4.560 ( 3.228 0.000 0.000) 3.228 4.891 ( -2.125 0.000 0.000) 2.125 5.587 ( -13.948 0.000 0.000) 13.948 5.680 ( -4.513 0.000 0.000) 4.513 6.427 ( 5.579 0.000 0.000) 5.579 6.496 ( 6.381 0.000 0.000) 6.381 7.213 ( -1.897 0.000 0.000) 1.897 7.719 ( -5.598 0.000 0.000) 5.598 7.917 ( 0.496 0.000 0.000) 0.496 7.920 ( 14.855 0.000 0.000) 14.855 7.929 ( 0.667 0.000 0.000) 0.667 8.546 ( 2.790 0.000 0.000) 2.790 10.037 ( 0.630 0.000 0.000) 0.630 10.396 ( -5.864 0.000 0.000) 5.864 10.897 ( -5.336 0.000 0.000) 5.336 11.100 ( 13.495 0.000 0.000) 13.495 12.827 ( 7.058 0.000 0.000) 7.058 12.894 ( -5.639 0.000 0.000) 5.639 13.151 ( -10.685 0.000 0.000) 10.685 13.686 ( -5.590 0.000 0.000) 5.590 16.686 ( -14.306 0.000 0.000) 14.306 16.850 ( 2.293 0.000 0.000) 2.293 17.264 ( -10.536 0.000 0.000) 10.536 17.359 ( -2.119 0.000 0.000) 2.119 17.631 ( 13.335 0.000 0.000) 13.335 17.831 ( 4.514 0.000 0.000) 4.514 22.187 ( 0.292 0.000 0.000) 0.292 22.190 ( 0.012 0.000 0.000) 0.012 28.809 ( 0.057 0.000 0.000) 0.057 29.409 ( 0.178 0.000 0.000) 0.178 29.427 ( -3.372 0.000 0.000) 3.372 29.456 ( -0.360 0.000 0.000) 0.360 31.556 ( 3.473 0.000 0.000) 3.473 32.240 ( -2.908 0.000 0.000) 2.908 34.485 ( 8.374 0.000 0.000) 8.374 35.834 ( -0.416 0.000 0.000) 0.416 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 35.184 0.000 0.000) 35.184 1.392 ( 32.047 0.000 0.000) 32.047 2.042 ( 48.575 0.000 0.000) 48.575 2.742 ( 35.733 0.000 0.000) 35.733 2.917 ( -8.380 0.000 0.000) 8.380 4.686 ( 50.842 0.000 0.000) 50.842 4.687 ( 10.672 0.000 0.000) 10.672 4.934 ( 9.745 0.000 0.000) 9.745 5.197 ( -26.090 0.000 0.000) 26.090 5.551 ( -8.624 0.000 0.000) 8.624 6.582 ( 10.211 0.000 0.000) 10.211 6.651 ( 8.963 0.000 0.000) 8.963 7.164 ( -3.175 0.000 0.000) 3.175 7.567 ( -9.938 0.000 0.000) 9.938 7.929 ( 0.729 0.000 0.000) 0.729 7.941 ( 0.570 0.000 0.000) 0.570 8.334 ( 27.044 0.000 0.000) 27.044 8.635 ( 6.667 0.000 0.000) 6.667 10.056 ( 1.280 0.000 0.000) 1.280 10.285 ( -5.240 0.000 0.000) 5.240 10.770 ( -6.405 0.000 0.000) 6.405 11.416 ( 18.379 0.000 0.000) 18.379 12.734 ( -10.845 0.000 0.000) 10.845 12.778 ( -28.601 0.000 0.000) 28.601 13.006 ( 10.812 0.000 0.000) 10.812 13.579 ( -4.841 0.000 0.000) 4.841 16.460 ( -7.621 0.000 0.000) 7.621 16.913 ( 4.122 0.000 0.000) 4.122 17.018 ( -14.130 0.000 0.000) 14.130 17.300 ( -3.887 0.000 0.000) 3.887 17.858 ( 9.313 0.000 0.000) 9.313 17.918 ( 4.140 0.000 0.000) 4.140 22.191 ( 0.029 0.000 0.000) 0.029 22.193 ( 0.278 0.000 0.000) 0.278 28.822 ( 1.573 0.000 0.000) 1.573 29.329 ( -6.768 0.000 0.000) 6.768 29.413 ( 0.294 0.000 0.000) 0.294 29.447 ( -0.537 0.000 0.000) 0.537 31.644 ( 5.507 0.000 0.000) 5.507 32.160 ( -5.268 0.000 0.000) 5.268 34.722 ( 15.847 0.000 0.000) 15.847 35.800 ( -3.641 0.000 0.000) 3.641 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 25.915 0.000 0.000) 25.915 2.013 ( 32.581 0.000 0.000) 32.581 2.707 ( -13.486 0.000 0.000) 13.486 2.953 ( -8.918 0.000 0.000) 8.918 2.969 ( 46.932 0.000 0.000) 46.932 4.596 ( -35.655 0.000 0.000) 35.655 4.904 ( 10.968 0.000 0.000) 10.968 5.312 ( 23.973 0.000 0.000) 23.973 5.346 ( -8.581 0.000 0.000) 8.581 5.440 ( 21.675 0.000 0.000) 21.675 6.811 ( 13.200 0.000 0.000) 13.200 6.824 ( 8.632 0.000 0.000) 8.632 7.088 ( -4.792 0.000 0.000) 4.792 7.344 ( -12.970 0.000 0.000) 12.970 7.943 ( 0.590 0.000 0.000) 0.590 7.950 ( 0.264 0.000 0.000) 0.264 8.807 ( 10.730 0.000 0.000) 10.730 8.850 ( 20.958 0.000 0.000) 20.958 10.087 ( 1.988 0.000 0.000) 1.988 10.198 ( -3.898 0.000 0.000) 3.898 10.761 ( 9.970 0.000 0.000) 9.970 11.786 ( 19.563 0.000 0.000) 19.563 12.078 ( -42.074 0.000 0.000) 42.074 12.481 ( -15.211 0.000 0.000) 15.211 13.215 ( 10.205 0.000 0.000) 10.205 13.493 ( -4.577 0.000 0.000) 4.577 16.408 ( 1.995 0.000 0.000) 1.995 16.746 ( -13.455 0.000 0.000) 13.455 17.004 ( 5.219 0.000 0.000) 5.219 17.213 ( -5.059 0.000 0.000) 5.059 17.982 ( 3.767 0.000 0.000) 3.767 17.984 ( 2.627 0.000 0.000) 2.627 22.192 ( 0.107 0.000 0.000) 0.107 22.196 ( 0.019 0.000 0.000) 0.019 28.881 ( 4.754 0.000 0.000) 4.754 29.174 ( -8.871 0.000 0.000) 8.871 29.420 ( 0.357 0.000 0.000) 0.357 29.436 ( -0.518 0.000 0.000) 0.518 31.764 ( 6.801 0.000 0.000) 6.801 32.042 ( -6.833 0.000 0.000) 6.833 35.068 ( 19.038 0.000 0.000) 19.038 35.673 ( -9.851 0.000 0.000) 9.851 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -19.436 0.000 0.000) 19.436 2.391 ( 19.436 0.000 0.000) 19.436 2.588 ( -25.973 0.000 0.000) 25.973 2.588 ( 25.973 0.000 0.000) 25.973 3.837 ( -42.584 0.000 0.000) 42.584 3.837 ( 42.584 0.000 0.000) 42.584 5.124 ( -11.878 0.000 0.000) 11.878 5.124 ( 11.878 0.000 0.000) 11.878 5.620 ( -4.647 0.000 0.000) 4.647 5.620 ( 4.647 0.000 0.000) 4.647 6.975 ( -6.906 0.000 0.000) 6.906 6.975 ( 6.906 0.000 0.000) 6.906 7.078 ( -14.149 0.000 0.000) 14.149 7.078 ( 14.149 0.000 0.000) 14.149 7.951 ( -0.183 0.000 0.000) 0.183 7.951 ( 0.183 0.000 0.000) 0.183 8.990 ( -5.086 0.000 0.000) 5.086 8.990 ( 5.086 0.000 0.000) 5.086 10.133 ( -2.825 0.000 0.000) 2.825 10.133 ( 2.825 0.000 0.000) 2.825 11.258 ( -38.918 0.000 0.000) 38.918 11.258 ( 38.918 0.000 0.000) 38.918 12.155 ( -18.296 0.000 0.000) 18.296 12.155 ( 18.296 0.000 0.000) 18.296 13.384 ( -7.084 0.000 0.000) 7.084 13.384 ( 7.084 0.000 0.000) 7.084 16.521 ( -9.269 0.000 0.000) 9.269 16.521 ( 9.269 0.000 0.000) 9.269 17.109 ( -5.522 0.000 0.000) 5.522 17.109 ( 5.522 0.000 0.000) 5.522 18.014 ( -0.228 0.000 0.000) 0.228 18.014 ( 0.228 0.000 0.000) 0.228 22.194 ( -0.149 0.000 0.000) 0.149 22.194 ( 0.149 0.000 0.000) 0.149 29.006 ( -7.983 0.000 0.000) 7.983 29.006 ( 7.983 0.000 0.000) 7.983 29.427 ( -0.427 0.000 0.000) 0.427 29.427 ( 0.427 0.000 0.000) 0.427 31.902 ( -7.384 0.000 0.000) 7.384 31.902 ( 7.384 0.000 0.000) 7.384 35.418 ( -16.289 0.000 0.000) 16.289 35.418 ( 16.289 0.000 0.000) 16.289 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 24.677 24.677 0.000) 34.898 1.454 ( 32.473 32.473 0.000) 45.924 1.503 ( 37.247 37.247 0.000) 52.675 2.039 ( 48.242 48.242 0.000) 68.224 3.482 ( 18.139 18.139 0.000) 25.653 3.715 ( 28.168 28.168 0.000) 39.836 4.562 ( 1.878 1.878 0.000) 2.656 4.867 ( -1.194 -1.194 0.000) 1.689 5.520 ( -10.089 -10.089 0.000) 14.267 5.590 ( -6.156 -6.156 0.000) 8.706 6.347 ( -1.324 -1.324 0.000) 1.873 6.657 ( 10.726 10.726 0.000) 15.169 7.149 ( -5.785 -5.785 0.000) 8.181 7.802 ( 2.306 2.306 0.000) 3.262 7.935 ( 1.077 1.077 0.000) 1.523 7.943 ( 1.198 1.198 0.000) 1.694 7.952 ( 9.183 9.183 0.000) 12.987 8.591 ( 3.687 3.687 0.000) 5.214 9.960 ( -3.575 -3.575 0.000) 5.055 10.296 ( -8.002 -8.002 0.000) 11.316 11.060 ( 5.357 5.357 0.000) 7.576 11.072 ( 6.252 6.252 0.000) 8.842 12.838 ( -5.650 -5.650 0.000) 7.990 12.890 ( 6.300 6.300 0.000) 8.910 13.094 ( -7.162 -7.162 0.000) 10.128 13.794 ( 1.954 1.954 0.000) 2.764 16.562 ( -11.414 -11.414 0.000) 16.143 16.886 ( 0.178 0.178 0.000) 0.252 17.195 ( -7.715 -7.715 0.000) 10.910 17.300 ( -4.577 -4.577 0.000) 6.472 17.569 ( 4.872 4.872 0.000) 6.890 17.876 ( 3.839 3.839 0.000) 5.429 22.190 ( 0.255 0.255 0.000) 0.360 22.191 ( 0.034 0.034 0.000) 0.047 28.660 ( -3.899 -3.899 0.000) 5.513 29.415 ( -1.957 -1.957 0.000) 2.767 29.434 ( -1.558 -1.558 0.000) 2.204 29.597 ( 5.608 5.608 0.000) 7.932 31.591 ( 3.448 3.448 0.000) 4.877 32.212 ( -2.787 -2.787 0.000) 3.941 34.567 ( 8.584 8.584 0.000) 12.140 35.836 ( 0.394 0.394 0.000) 0.557 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 31.520 15.245 0.000) 35.013 2.057 ( 27.198 47.226 0.000) 54.498 2.210 ( 41.596 18.589 0.000) 45.561 2.942 ( 30.822 21.463 0.000) 37.558 3.450 ( -7.475 46.210 0.000) 46.810 4.670 ( 9.628 -1.077 0.000) 9.688 4.670 ( 49.743 -0.661 0.000) 49.747 4.935 ( 11.394 1.120 0.000) 11.449 5.171 ( -24.349 -3.314 0.000) 24.573 5.473 ( -7.210 -7.675 0.000) 10.530 6.388 ( 4.970 -9.448 0.000) 10.675 6.887 ( 12.785 14.646 0.000) 19.441 7.015 ( -7.717 -12.114 0.000) 14.363 7.739 ( -6.290 13.925 0.000) 15.280 7.952 ( 0.752 1.791 0.000) 1.943 7.956 ( 0.532 1.705 0.000) 1.786 8.335 ( 26.430 0.633 0.000) 26.437 8.686 ( 6.497 4.762 0.000) 8.055 9.928 ( -0.369 -9.942 0.000) 9.949 10.137 ( -8.268 -10.884 0.000) 13.668 10.999 ( -2.312 18.528 0.000) 18.671 11.401 ( 18.898 -1.149 0.000) 18.932 12.677 ( -11.235 -5.795 0.000) 12.641 12.829 ( -21.260 1.652 0.000) 21.324 13.054 ( 10.128 4.915 0.000) 11.258 13.716 ( -7.447 11.577 0.000) 13.765 16.358 ( -6.763 -10.873 0.000) 12.804 16.903 ( 1.964 -1.278 0.000) 2.343 16.987 ( -12.798 -3.054 0.000) 13.157 17.206 ( -5.180 -9.145 0.000) 10.510 17.759 ( 10.832 -4.841 0.000) 11.864 17.951 ( 3.592 3.001 0.000) 4.681 22.191 ( 0.048 0.078 0.000) 0.092 22.195 ( 0.234 0.176 0.000) 0.293 28.678 ( 4.328 -7.126 0.000) 8.338 29.324 ( -6.988 -0.218 0.000) 6.991 29.423 ( 0.007 -2.818 0.000) 2.818 29.599 ( -3.256 10.044 0.000) 10.558 31.677 ( 5.221 3.131 0.000) 6.088 32.137 ( -4.821 -2.312 0.000) 5.347 34.810 ( 16.156 9.130 0.000) 18.557 35.829 ( -1.928 2.917 0.000) 3.497 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 30.828 11.085 0.000) 32.761 2.532 ( 21.215 44.795 0.000) 49.565 3.026 ( 32.095 9.749 0.000) 33.543 3.124 ( 2.872 16.082 0.000) 16.336 3.261 ( -11.969 47.944 0.000) 49.415 4.595 ( -34.097 -0.269 0.000) 34.098 4.873 ( 10.629 -2.872 0.000) 11.010 5.293 ( -8.370 -5.471 0.000) 10.000 5.326 ( 23.355 1.898 0.000) 23.432 5.423 ( 22.716 -1.410 0.000) 22.760 6.520 ( 8.187 -14.654 0.000) 16.785 6.858 ( -8.539 -16.370 0.000) 18.463 7.139 ( 13.091 17.650 0.000) 21.975 7.586 ( -9.381 17.673 0.000) 20.009 7.963 ( 0.404 1.777 0.000) 1.823 7.964 ( 0.307 1.416 0.000) 1.449 8.845 ( 21.591 -0.476 0.000) 21.596 8.849 ( 10.077 4.208 0.000) 10.920 9.927 ( -0.061 -13.577 0.000) 13.577 9.987 ( -6.420 -14.348 0.000) 15.719 11.062 ( 11.743 22.875 0.000) 25.713 11.774 ( 19.284 -0.885 0.000) 19.304 12.230 ( -35.941 10.054 0.000) 37.321 12.451 ( -15.249 -1.667 0.000) 15.340 13.255 ( 10.143 4.277 0.000) 11.008 13.573 ( -7.068 8.341 0.000) 10.933 16.337 ( 4.189 -8.205 0.000) 9.213 16.729 ( -13.352 -1.771 0.000) 13.469 16.952 ( 2.995 -4.694 0.000) 5.568 17.105 ( -5.060 -10.473 0.000) 11.631 17.928 ( 6.290 -3.491 0.000) 7.194 18.003 ( 1.561 1.843 0.000) 2.415 22.193 ( 0.108 0.098 0.000) 0.146 22.197 ( -0.005 0.114 0.000) 0.114 28.797 ( 7.692 -5.072 0.000) 9.214 29.158 ( -9.734 -1.110 0.000) 9.797 29.432 ( 0.934 -1.153 0.000) 1.484 29.523 ( -3.898 6.383 0.000) 7.479 31.787 ( 6.116 2.155 0.000) 6.485 32.032 ( -6.012 -1.133 0.000) 6.118 35.160 ( 19.004 9.422 0.000) 21.212 35.735 ( -8.328 6.182 0.000) 10.372 ======================= Grid point 13 (9/105) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( -19.738 11.672 0.000) 22.931 2.641 ( 19.738 11.672 0.000) 22.931 3.007 ( -11.589 47.559 0.000) 48.950 3.007 ( 11.589 47.559 0.000) 48.950 3.869 ( -40.552 3.357 0.000) 40.691 3.869 ( 40.552 3.357 0.000) 40.691 5.086 ( -11.329 -3.952 0.000) 11.999 5.086 ( 11.329 -3.952 0.000) 11.999 5.615 ( -3.685 -0.168 0.000) 3.689 5.615 ( 3.685 -0.168 0.000) 3.689 6.688 ( -8.954 -17.091 0.000) 19.294 6.688 ( 8.954 -17.091 0.000) 19.294 7.381 ( -11.740 18.952 0.000) 22.293 7.381 ( 11.740 18.952 0.000) 22.293 7.967 ( -0.001 1.510 0.000) 1.510 7.967 ( 0.001 1.510 0.000) 1.510 9.014 ( -3.613 2.343 0.000) 4.306 9.014 ( 3.613 2.343 0.000) 4.306 9.925 ( -0.402 -16.468 0.000) 16.472 9.925 ( 0.402 -16.468 0.000) 16.472 11.516 ( -33.868 20.329 0.000) 39.501 11.516 ( 33.868 20.329 0.000) 39.501 12.134 ( -17.717 -1.651 0.000) 17.794 12.134 ( 17.717 -1.651 0.000) 17.794 13.431 ( -8.011 5.185 0.000) 9.542 13.431 ( 8.011 5.185 0.000) 9.542 16.490 ( -10.868 -3.943 0.000) 11.561 16.490 ( 10.868 -3.943 0.000) 11.561 17.018 ( -3.890 -8.480 0.000) 9.329 17.018 ( 3.890 -8.480 0.000) 9.329 18.004 ( -1.748 -0.395 0.000) 1.792 18.004 ( 1.748 -0.395 0.000) 1.792 22.195 ( -0.152 0.095 0.000) 0.179 22.195 ( 0.152 0.095 0.000) 0.179 28.967 ( -9.665 -2.686 0.000) 10.032 28.967 ( 9.665 -2.686 0.000) 10.032 29.462 ( -2.305 1.887 0.000) 2.979 29.462 ( 2.305 1.887 0.000) 2.979 31.910 ( -6.457 0.562 0.000) 6.482 31.910 ( 6.457 0.562 0.000) 6.482 35.502 ( -15.503 8.558 0.000) 17.709 35.502 ( 15.503 8.558 0.000) 17.709 ======================= Grid point 20 (10/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 25.281 25.281 0.000) 35.752 2.638 ( 28.821 28.821 0.000) 40.759 2.846 ( 29.802 29.802 0.000) 42.147 3.446 ( 20.868 20.868 0.000) 29.512 4.188 ( 15.178 15.178 0.000) 21.465 4.694 ( 4.930 4.930 0.000) 6.972 4.829 ( 23.188 23.188 0.000) 32.793 5.019 ( -12.021 -12.021 0.000) 17.000 5.051 ( 13.165 13.165 0.000) 18.618 5.301 ( -8.472 -8.472 0.000) 11.981 6.267 ( -2.845 -2.845 0.000) 4.024 6.765 ( -12.906 -12.906 0.000) 18.252 7.187 ( 16.219 16.219 0.000) 22.938 7.917 ( 2.207 2.207 0.000) 3.121 7.982 ( 1.192 1.192 0.000) 1.686 8.038 ( 3.979 3.979 0.000) 5.627 8.450 ( 15.308 15.308 0.000) 21.649 8.801 ( 7.046 7.046 0.000) 9.965 9.763 ( -6.529 -6.529 0.000) 9.233 9.936 ( -9.740 -9.740 0.000) 13.774 11.324 ( 7.675 7.675 0.000) 10.854 11.450 ( 13.552 13.552 0.000) 19.166 12.513 ( -11.258 -11.258 0.000) 15.921 12.764 ( -8.735 -8.735 0.000) 12.353 13.191 ( 9.045 9.045 0.000) 12.791 13.876 ( 2.107 2.107 0.000) 2.979 16.117 ( -9.759 -9.759 0.000) 13.801 16.882 ( -0.506 -0.506 0.000) 0.716 16.909 ( -5.726 -5.726 0.000) 8.097 16.980 ( -12.443 -12.443 0.000) 17.597 17.780 ( 5.798 5.798 0.000) 8.200 18.012 ( 2.793 2.793 0.000) 3.950 22.193 ( 0.098 0.098 0.000) 0.139 22.199 ( 0.147 0.147 0.000) 0.208 28.643 ( 2.986 2.986 0.000) 4.222 29.308 ( -5.288 -5.288 0.000) 7.479 29.348 ( -1.005 -1.005 0.000) 1.421 29.668 ( -2.269 -2.269 0.000) 3.209 31.751 ( 4.197 4.197 0.000) 5.936 32.076 ( -3.847 -3.847 0.000) 5.440 35.066 ( 16.729 16.729 0.000) 23.658 35.892 ( 2.572 2.572 0.000) 3.638 ======================= Grid point 21 (11/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 28.033 21.155 0.000) 35.119 3.166 ( 10.733 23.064 0.000) 25.439 3.322 ( 27.837 19.340 0.000) 33.896 3.626 ( 7.361 25.255 0.000) 26.306 4.159 ( -10.040 35.958 0.000) 37.333 4.570 ( -27.791 -3.070 0.000) 27.960 4.831 ( 7.897 0.313 0.000) 7.903 5.145 ( -7.711 -9.122 0.000) 11.945 5.419 ( 19.846 8.794 0.000) 21.707 5.430 ( 23.029 4.334 0.000) 23.433 6.273 ( 3.142 -10.231 0.000) 10.702 6.539 ( -10.230 -15.709 0.000) 18.747 7.497 ( 15.330 18.974 0.000) 24.393 7.905 ( -3.672 10.606 0.000) 11.224 7.997 ( 0.364 1.464 0.000) 1.509 8.024 ( -2.549 7.376 0.000) 7.804 8.852 ( 20.580 2.487 0.000) 20.730 8.958 ( 8.919 6.900 0.000) 11.277 9.667 ( -3.813 -11.912 0.000) 12.508 9.753 ( -9.184 -9.724 0.000) 13.375 11.454 ( 11.437 13.939 0.000) 18.031 11.806 ( 19.041 7.025 0.000) 20.296 12.229 ( -18.827 -8.093 0.000) 20.493 12.504 ( -17.006 3.366 0.000) 17.336 13.387 ( 10.743 9.368 0.000) 14.254 13.792 ( -8.940 12.415 0.000) 15.299 16.088 ( 6.767 -15.267 0.000) 16.700 16.649 ( -17.003 -8.943 0.000) 19.211 16.876 ( -0.383 -2.385 0.000) 2.416 16.877 ( -1.731 -9.519 0.000) 9.675 17.914 ( 6.832 2.218 0.000) 7.183 18.045 ( 0.348 2.153 0.000) 2.181 22.195 ( 0.111 0.126 0.000) 0.168 22.200 ( -0.040 0.095 0.000) 0.103 28.757 ( 8.000 0.969 0.000) 8.059 29.136 ( -10.416 -1.766 0.000) 10.564 29.381 ( 2.903 -3.443 0.000) 4.504 29.569 ( -6.452 -1.769 0.000) 6.690 31.833 ( 4.265 2.305 0.000) 4.848 31.997 ( -4.199 -2.336 0.000) 4.805 35.417 ( 18.342 16.305 0.000) 24.541 35.887 ( -3.862 8.504 0.000) 9.339 ======================= Grid point 22 (12/105) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.943 ( -23.076 19.810 0.000) 30.412 2.943 ( 23.076 19.810 0.000) 30.412 3.898 ( -16.065 35.006 0.000) 38.516 3.898 ( 16.065 35.006 0.000) 38.516 3.965 ( -33.867 6.497 0.000) 34.485 3.965 ( 33.867 6.497 0.000) 34.485 4.988 ( -8.311 -5.032 0.000) 9.716 4.988 ( 8.311 -5.032 0.000) 9.716 5.642 ( -1.147 4.083 0.000) 4.241 5.642 ( 1.147 4.083 0.000) 4.241 6.374 ( -6.949 -14.634 0.000) 16.200 6.374 ( 6.949 -14.634 0.000) 16.200 7.757 ( -11.111 18.815 0.000) 21.850 7.757 ( 11.111 18.815 0.000) 21.850 8.001 ( -0.244 1.913 0.000) 1.928 8.001 ( 0.244 1.913 0.000) 1.928 9.076 ( -0.547 4.067 0.000) 4.104 9.076 ( 0.547 4.067 0.000) 4.104 9.630 ( -1.655 -12.631 0.000) 12.739 9.630 ( 1.655 -12.631 0.000) 12.739 11.802 ( -22.983 4.937 0.000) 23.507 11.802 ( 22.983 4.937 0.000) 23.507 12.161 ( -17.965 6.778 0.000) 19.201 12.161 ( 17.965 6.778 0.000) 19.201 13.595 ( -10.700 11.672 0.000) 15.834 13.595 ( 10.700 11.672 0.000) 15.834 16.323 ( -15.836 -13.871 0.000) 21.052 16.323 ( 15.836 -13.871 0.000) 21.052 16.867 ( -0.324 -5.033 0.000) 5.043 16.867 ( 0.324 -5.033 0.000) 5.043 18.016 ( -3.453 1.673 0.000) 3.837 18.016 ( 3.453 1.673 0.000) 3.837 22.198 ( -0.140 0.105 0.000) 0.175 22.198 ( 0.140 0.105 0.000) 0.175 28.934 ( -10.101 -0.755 0.000) 10.129 28.934 ( 10.101 -0.755 0.000) 10.129 29.455 ( -4.943 -2.504 0.000) 5.541 29.455 ( 4.943 -2.504 0.000) 5.541 31.915 ( -4.240 -0.109 0.000) 4.242 31.915 ( 4.240 -0.109 0.000) 4.242 35.726 ( -12.748 13.575 0.000) 18.622 35.726 ( 12.748 13.575 0.000) 18.622 ======================= Grid point 30 (13/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.896 ( 25.672 25.672 0.000) 36.306 3.590 ( 17.108 17.108 0.000) 24.195 3.724 ( 17.652 17.652 0.000) 24.964 3.790 ( 2.092 2.092 0.000) 2.959 4.433 ( -12.264 -12.264 0.000) 17.344 4.439 ( -5.136 -5.136 0.000) 7.264 4.891 ( 3.724 3.724 0.000) 5.267 4.995 ( -5.133 -5.133 0.000) 7.259 5.637 ( 13.818 13.818 0.000) 19.542 5.656 ( 12.943 12.943 0.000) 18.304 6.143 ( -3.040 -3.040 0.000) 4.299 6.284 ( -10.154 -10.154 0.000) 14.359 7.840 ( 15.462 15.462 0.000) 21.867 7.982 ( 1.584 1.584 0.000) 2.240 8.016 ( 0.525 0.525 0.000) 0.743 8.162 ( 1.507 1.507 0.000) 2.131 8.990 ( 11.261 11.261 0.000) 15.926 9.109 ( 8.190 8.190 0.000) 11.582 9.485 ( -6.953 -6.953 0.000) 9.833 9.590 ( -7.884 -7.884 0.000) 11.150 11.603 ( 6.077 6.077 0.000) 8.593 12.021 ( -12.528 -12.528 0.000) 17.717 12.052 ( 14.952 14.952 0.000) 21.145 12.482 ( -5.497 -5.497 0.000) 7.774 13.606 ( 12.740 12.740 0.000) 18.017 13.947 ( 1.454 1.454 0.000) 2.057 15.891 ( -2.121 -2.121 0.000) 3.000 16.356 ( -18.438 -18.438 0.000) 26.075 16.806 ( 0.026 0.026 0.000) 0.036 16.850 ( -0.961 -0.961 0.000) 1.359 17.985 ( 4.285 4.285 0.000) 6.061 18.073 ( 0.438 0.438 0.000) 0.619 22.197 ( 0.093 0.093 0.000) 0.132 22.200 ( -0.030 -0.030 0.000) 0.042 28.815 ( 4.460 4.460 0.000) 6.307 29.055 ( -6.639 -6.639 0.000) 9.389 29.350 ( 0.828 0.828 0.000) 1.172 29.489 ( -5.309 -5.309 0.000) 7.508 31.873 ( 1.866 1.866 0.000) 2.639 31.950 ( -2.356 -2.356 0.000) 3.333 35.740 ( 15.642 15.642 0.000) 22.121 36.010 ( 2.966 2.966 0.000) 4.194 ======================= Grid point 31 (14/105) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.379 ( -22.954 24.390 0.000) 33.492 3.379 ( 22.954 24.390 0.000) 33.492 4.091 ( -21.695 5.032 0.000) 22.271 4.091 ( 21.695 5.032 0.000) 22.271 4.164 ( -19.885 -4.951 0.000) 20.492 4.164 ( 19.885 -4.951 0.000) 20.492 4.939 ( -1.755 -0.815 0.000) 1.934 4.939 ( 1.755 -0.815 0.000) 1.934 5.793 ( -0.429 9.821 0.000) 9.830 5.793 ( 0.429 9.821 0.000) 9.830 6.153 ( -3.669 -7.720 0.000) 8.547 6.153 ( 3.669 -7.720 0.000) 8.547 8.003 ( -0.237 3.407 0.000) 3.415 8.003 ( 0.237 3.407 0.000) 3.415 8.084 ( -8.061 8.469 0.000) 11.692 8.084 ( 8.061 8.469 0.000) 11.692 9.179 ( -4.710 6.760 0.000) 8.239 9.179 ( 4.710 6.760 0.000) 8.239 9.447 ( -5.043 -7.015 0.000) 8.639 9.447 ( 5.043 -7.015 0.000) 8.639 11.776 ( -11.785 -3.755 0.000) 12.369 11.776 ( 11.785 -3.755 0.000) 12.369 12.313 ( -11.505 6.037 0.000) 12.993 12.313 ( 11.505 6.037 0.000) 12.993 13.843 ( -10.550 12.128 0.000) 16.075 13.843 ( 10.550 12.128 0.000) 16.075 16.024 ( -14.138 -14.194 0.000) 20.034 16.024 ( 14.138 -14.194 0.000) 20.034 16.826 ( -1.460 -0.240 0.000) 1.479 16.826 ( 1.460 -0.240 0.000) 1.479 18.054 ( -2.442 1.809 0.000) 3.039 18.054 ( 2.442 1.809 0.000) 3.039 22.199 ( -0.089 0.032 0.000) 0.095 22.199 ( 0.089 0.032 0.000) 0.095 28.920 ( -6.466 -0.991 0.000) 6.541 28.920 ( 6.466 -0.991 0.000) 6.541 29.398 ( -3.787 -2.504 0.000) 4.541 29.398 ( 3.787 -2.504 0.000) 4.541 31.909 ( -1.923 -0.419 0.000) 1.968 31.909 ( 1.923 -0.419 0.000) 1.968 35.970 ( -7.360 10.189 0.000) 12.569 35.970 ( 7.360 10.189 0.000) 12.569 ======================= Grid point 44 (15/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.815 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 4.175 ( 0.000 0.000 0.000) 0.000 4.175 ( 0.000 0.000 0.000) 0.000 4.925 ( 0.000 0.000 0.000) 0.000 4.925 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 6.081 ( 0.000 0.000 0.000) 0.000 6.081 ( 0.000 0.000 0.000) 0.000 8.025 ( 0.000 0.000 0.000) 0.000 8.025 ( 0.000 0.000 0.000) 0.000 8.173 ( -0.000 -0.000 0.000) 0.000 8.173 ( -0.000 -0.000 0.000) 0.000 9.310 ( -0.000 -0.000 0.000) 0.000 9.310 ( 0.000 0.000 0.000) 0.000 9.329 ( 0.000 0.000 0.000) 0.000 9.329 ( 0.000 0.000 0.000) 0.000 11.732 ( 0.000 0.000 0.000) 0.000 11.732 ( 0.000 0.000 0.000) 0.000 12.370 ( 0.000 0.000 0.000) 0.000 12.370 ( 0.000 0.000 0.000) 0.000 13.977 ( -0.000 -0.000 0.000) 0.000 13.977 ( 0.000 0.000 0.000) 0.000 15.871 ( 0.000 0.000 0.000) 0.000 15.871 ( 0.000 0.000 0.000) 0.000 16.827 ( 0.000 0.000 0.000) 0.000 16.827 ( 0.000 0.000 0.000) 0.000 18.073 ( 0.000 0.000 0.000) 0.000 18.073 ( 0.000 0.000 0.000) 0.000 22.199 ( 0.000 0.000 0.000) 0.000 22.199 ( 0.000 0.000 0.000) 0.000 28.906 ( 0.000 0.000 0.000) 0.000 28.906 ( 0.000 0.000 0.000) 0.000 29.374 ( 0.000 0.000 0.000) 0.000 29.374 ( 0.000 0.000 0.000) 0.000 31.904 ( 0.000 0.000 0.000) 0.000 31.904 ( 0.000 0.000 0.000) 0.000 36.075 ( 0.000 0.000 0.000) 0.000 36.075 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/105) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 0.000 0.000 29.085) 29.085 0.620 ( 0.000 0.000 29.085) 29.085 0.846 ( 0.000 0.000 25.230) 25.230 1.023 ( -0.000 -0.000 53.130) 53.130 3.128 ( -0.000 -0.000 5.113) 5.113 3.128 ( -0.000 -0.000 5.113) 5.113 4.605 ( 0.000 0.000 7.098) 7.098 5.175 ( 0.000 0.000 23.308) 23.308 5.531 ( 0.000 0.000 -16.919) 16.919 5.531 ( -0.000 0.000 -16.919) 16.919 6.392 ( -0.000 -0.000 0.046) 0.046 6.392 ( 0.000 0.000 0.046) 0.046 7.702 ( 0.000 0.000 -5.032) 5.032 7.702 ( -0.000 0.000 -5.032) 5.032 7.783 ( 0.000 0.000 1.302) 1.302 7.951 ( 0.000 0.000 2.938) 2.938 7.968 ( 0.000 0.000 4.040) 4.040 7.968 ( 0.000 0.000 4.040) 4.040 10.130 ( 0.000 -0.000 9.163) 9.163 10.130 ( 0.000 0.000 9.163) 9.163 10.453 ( 0.000 0.000 -1.549) 1.549 11.002 ( 0.000 0.000 4.886) 4.886 11.002 ( 0.000 0.000 4.886) 4.886 12.630 ( -0.000 -0.000 -11.788) 11.788 12.932 ( -0.000 -0.000 -1.625) 1.625 13.124 ( 0.000 0.000 -11.239) 11.239 16.812 ( 0.000 0.000 -1.517) 1.517 16.812 ( 0.000 0.000 -1.517) 1.517 17.350 ( 0.000 0.000 -2.839) 2.839 17.350 ( 0.000 0.000 -2.839) 2.839 17.560 ( 0.000 0.000 10.200) 10.200 18.324 ( -0.000 -0.000 5.393) 5.393 22.590 ( 0.000 0.000 37.525) 37.525 26.682 ( -0.000 -0.000 11.245) 11.245 28.805 ( 0.000 0.000 -0.416) 0.416 29.402 ( 0.000 0.000 -0.472) 0.472 29.402 ( -0.000 0.000 -0.472) 0.472 29.444 ( 0.000 -0.000 -1.371) 1.371 29.444 ( -0.000 0.000 -1.371) 1.371 31.500 ( 0.000 0.000 -1.909) 1.909 32.263 ( 0.000 0.000 -0.430) 0.430 35.670 ( 0.000 0.000 -5.892) 5.892 ======================= Grid point 82 (17/105) ======================= q-point: ( 0.12 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 28.334 0.000 19.337) 34.303 1.029 ( 24.513 0.000 28.880) 37.881 1.283 ( 37.487 0.000 14.655) 40.250 1.829 ( 62.966 0.000 22.220) 66.771 3.093 ( -3.680 0.000 5.407) 6.541 3.673 ( 48.714 0.000 3.362) 48.830 4.623 ( 2.781 0.000 6.298) 6.884 4.995 ( -5.744 0.000 14.292) 15.403 5.422 ( -11.544 0.000 -15.058) 18.973 5.513 ( -2.710 0.000 -14.634) 14.883 6.425 ( 3.727 0.000 -1.260) 3.934 6.520 ( 8.373 0.000 1.195) 8.458 7.336 ( -8.925 0.000 9.272) 12.869 7.648 ( -5.438 0.000 -5.030) 7.407 7.848 ( 14.223 0.000 -5.512) 15.254 7.945 ( -0.112 0.000 1.845) 1.848 7.982 ( 0.894 0.000 4.866) 4.948 8.534 ( 10.900 0.000 -1.581) 11.014 10.133 ( 0.317 0.000 8.880) 8.886 10.399 ( -4.493 0.000 0.161) 4.496 10.934 ( -6.194 0.000 3.211) 6.977 11.134 ( 12.294 0.000 3.340) 12.740 11.674 ( 77.610 0.000 -79.965) 111.435 12.705 ( 7.307 0.000 -11.395) 13.537 12.878 ( -5.562 0.000 -1.551) 5.774 13.114 ( 0.170 0.000 -12.033) 12.034 16.673 ( -12.655 0.000 -1.019) 12.696 16.834 ( 2.232 0.000 -1.574) 2.732 17.230 ( -10.218 0.000 -2.951) 10.636 17.330 ( -2.061 0.000 -2.784) 3.464 17.651 ( 8.115 0.000 9.674) 12.627 18.287 ( -2.239 0.000 14.068) 14.246 22.586 ( -0.348 0.000 37.542) 37.544 24.085 ( -94.883 0.000 106.189) 142.404 28.799 ( 0.002 0.000 -0.874) 0.874 29.404 ( 0.143 0.000 -0.503) 0.523 29.408 ( -3.289 0.000 -1.724) 3.713 29.441 ( -0.291 0.000 -1.308) 1.340 31.527 ( 3.495 0.000 -3.564) 4.992 31.918 ( 32.283 0.000 -47.399) 57.348 32.853 ( 89.806 0.000 -60.391) 108.223 35.665 ( -0.427 0.000 -8.317) 8.328 ======================= Grid point 83 (18/105) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 29.485 0.000 13.210) 32.309 1.560 ( 29.606 0.000 19.802) 35.618 2.098 ( 44.744 0.000 5.209) 45.046 2.806 ( 30.810 0.000 8.128) 31.864 2.984 ( -7.723 0.000 6.282) 9.955 4.579 ( 27.948 0.000 -2.718) 28.080 4.850 ( 31.239 0.000 8.401) 32.349 5.025 ( 9.839 0.000 9.326) 13.557 5.080 ( -23.688 0.000 -11.145) 26.179 5.435 ( -4.514 0.000 -9.738) 10.734 6.546 ( 8.776 0.000 -3.643) 9.502 6.696 ( 9.727 0.000 3.689) 10.403 7.227 ( -4.199 0.000 5.715) 7.092 7.498 ( -9.901 0.000 -5.318) 11.238 7.951 ( 0.654 0.000 1.449) 1.590 7.995 ( 0.355 0.000 4.954) 4.967 8.241 ( 25.408 0.000 -7.134) 26.390 8.680 ( 7.314 0.000 2.757) 7.817 10.143 ( 0.739 0.000 8.112) 8.145 10.312 ( -4.159 0.000 2.441) 4.822 10.783 ( -7.785 0.000 1.250) 7.885 11.430 ( 17.598 0.000 1.505) 17.662 12.266 ( -5.957 0.000 -45.143) 45.534 12.720 ( -10.695 0.000 -1.335) 10.778 12.886 ( 10.643 0.000 -11.227) 15.470 13.199 ( 7.171 0.000 -20.973) 22.165 16.440 ( -8.893 0.000 -1.457) 9.012 16.895 ( 4.018 0.000 -1.729) 4.374 16.997 ( -13.469 0.000 -2.367) 13.676 17.273 ( -3.784 0.000 -2.634) 4.611 17.827 ( 9.287 0.000 7.513) 11.945 18.255 ( -1.518 0.000 16.533) 16.603 22.583 ( 0.154 0.000 37.799) 37.800 23.075 ( -25.696 0.000 70.766) 75.287 28.811 ( 1.519 0.000 -0.973) 1.804 29.312 ( -6.656 0.000 -1.521) 6.827 29.407 ( 0.235 0.000 -0.584) 0.629 29.434 ( -0.431 0.000 -1.152) 1.230 31.608 ( 4.939 0.000 -3.692) 6.166 32.031 ( -1.945 0.000 -12.808) 12.955 34.154 ( 44.494 0.000 -45.327) 63.516 35.641 ( -2.816 0.000 -11.417) 11.759 ======================= Grid point 84 (19/105) ======================= q-point: ( 0.38 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 24.596 0.000 10.393) 26.702 2.134 ( 29.002 0.000 12.454) 31.563 2.774 ( -10.149 0.000 5.931) 11.755 2.980 ( -8.284 0.000 4.430) 9.395 2.980 ( 41.966 0.000 1.274) 41.986 4.522 ( -33.662 0.000 -7.340) 34.453 4.857 ( 9.847 0.000 -2.882) 10.260 5.180 ( -2.667 0.000 -7.607) 8.061 5.489 ( 18.732 0.000 8.985) 20.775 5.526 ( 21.961 0.000 6.935) 23.030 6.755 ( 12.509 0.000 -5.157) 13.530 6.882 ( 9.209 0.000 5.551) 10.753 7.146 ( -4.604 0.000 5.492) 7.166 7.275 ( -12.890 0.000 -5.653) 14.075 7.967 ( 0.962 0.000 2.020) 2.237 7.995 ( -0.271 0.000 4.181) 4.190 8.710 ( 18.701 0.000 -7.029) 19.978 8.868 ( 11.531 0.000 -0.411) 11.539 10.162 ( 1.312 0.000 7.026) 7.148 10.243 ( -3.018 0.000 4.249) 5.212 10.738 ( 7.167 0.000 -1.914) 7.418 11.789 ( 19.069 0.000 0.319) 19.071 11.837 ( -32.982 0.000 -20.958) 39.078 12.471 ( -14.984 0.000 -0.978) 15.016 13.085 ( 9.365 0.000 -12.017) 15.236 13.278 ( 0.480 0.000 -17.811) 17.817 16.374 ( 2.002 0.000 -2.721) 3.378 16.730 ( -13.599 0.000 -1.880) 13.728 16.984 ( 5.093 0.000 -1.944) 5.451 17.187 ( -4.933 0.000 -2.423) 5.496 17.992 ( 7.628 0.000 7.684) 10.827 18.210 ( -3.437 0.000 13.562) 13.991 22.600 ( 1.745 0.000 38.914) 38.953 22.775 ( -9.073 0.000 50.660) 51.466 28.869 ( 4.698 0.000 -1.065) 4.817 29.159 ( -8.779 0.000 -1.316) 8.877 29.412 ( 0.283 0.000 -0.693) 0.748 29.426 ( -0.412 0.000 -0.971) 1.055 31.716 ( 6.212 0.000 -4.582) 7.719 31.957 ( -5.211 0.000 -7.825) 9.401 34.817 ( 27.424 0.000 -22.837) 35.688 35.527 ( -9.581 0.000 -12.550) 15.789 ======================= Grid point 85 (20/105) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -18.465 0.000 8.491) 20.323 2.481 ( 18.465 0.000 8.491) 20.323 2.649 ( -23.412 0.000 7.200) 24.494 2.649 ( 23.412 0.000 7.200) 24.494 3.800 ( -40.601 0.000 -3.748) 40.774 3.800 ( 40.601 0.000 -3.748) 40.774 5.038 ( -9.077 0.000 -6.066) 10.917 5.038 ( 9.077 0.000 -6.066) 10.917 5.729 ( -2.434 0.000 8.421) 8.766 5.729 ( 2.434 0.000 8.421) 8.766 7.013 ( -13.879 0.000 -5.697) 15.003 7.013 ( 13.879 0.000 -5.697) 15.003 7.038 ( -6.760 0.000 6.149) 9.138 7.038 ( 6.760 0.000 6.149) 9.138 7.985 ( -0.779 0.000 3.060) 3.157 7.985 ( 0.779 0.000 3.060) 3.157 8.945 ( -5.669 0.000 -4.333) 7.135 8.945 ( 5.669 0.000 -4.333) 7.135 10.195 ( -2.058 0.000 5.739) 6.097 10.195 ( 2.058 0.000 5.739) 6.097 11.152 ( -33.354 0.000 -9.162) 34.590 11.152 ( 33.354 0.000 -9.162) 34.590 12.150 ( -17.966 0.000 -0.454) 17.972 12.150 ( 17.966 0.000 -0.454) 17.972 13.229 ( -5.247 0.000 -13.965) 14.918 13.229 ( 5.247 0.000 -13.965) 14.918 16.496 ( -9.924 0.000 -2.378) 10.204 16.496 ( 9.924 0.000 -2.378) 10.204 17.087 ( -5.389 0.000 -2.184) 5.815 17.087 ( 5.389 0.000 -2.184) 5.815 18.121 ( -5.706 0.000 10.052) 11.559 18.121 ( 5.706 0.000 10.052) 11.559 22.655 ( -4.149 0.000 42.292) 42.495 22.655 ( 4.149 0.000 42.292) 42.495 28.993 ( -7.917 0.000 -1.170) 8.003 28.993 ( 7.917 0.000 -1.170) 8.003 29.418 ( -0.338 0.000 -0.818) 0.885 29.418 ( 0.338 0.000 -0.818) 0.885 31.841 ( -6.527 0.000 -5.689) 8.658 31.841 ( 6.527 0.000 -5.689) 8.658 35.258 ( -18.395 0.000 -14.765) 23.588 35.258 ( 18.395 0.000 -14.765) 23.588 ======================= Grid point 91 (21/105) ======================= q-point: ( 0.12 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 19.406 19.406 21.217) 34.689 1.549 ( 28.713 28.713 8.598) 41.507 1.646 ( 34.013 34.013 13.118) 49.858 2.238 ( 42.627 42.627 19.817) 63.457 3.517 ( 17.469 17.469 3.374) 24.935 3.755 ( 27.142 27.142 3.858) 38.578 4.634 ( 2.265 2.265 6.686) 7.414 4.953 ( -1.774 -1.774 11.099) 11.379 5.365 ( -8.609 -8.609 -14.172) 18.684 5.448 ( -4.208 -4.208 -12.654) 13.984 6.345 ( -2.023 -2.023 -0.891) 2.997 6.676 ( 10.515 10.515 0.920) 14.899 7.225 ( -8.001 -8.001 6.233) 12.918 7.744 ( 2.710 2.710 -4.695) 6.060 7.876 ( 8.345 8.345 -4.382) 12.589 7.962 ( 0.510 0.510 2.493) 2.596 7.986 ( 1.533 1.533 2.485) 3.297 8.619 ( 5.742 5.742 1.726) 8.302 10.054 ( -3.830 -3.830 8.691) 10.241 10.314 ( -7.095 -7.095 1.505) 10.146 11.084 ( 5.058 5.058 1.147) 7.244 11.096 ( 4.731 4.731 3.312) 7.466 12.258 ( 33.556 33.556 -73.111) 87.162 12.771 ( 6.514 6.514 -11.067) 14.399 12.821 ( -5.821 -5.821 -1.785) 8.424 13.136 ( 3.905 3.905 -15.798) 16.735 16.558 ( -11.167 -11.167 -0.570) 15.803 16.841 ( 0.939 0.939 -2.404) 2.747 17.185 ( -7.095 -7.095 -1.175) 10.102 17.238 ( -5.242 -5.242 -4.715) 8.785 17.705 ( 5.541 5.541 11.591) 13.991 18.265 ( -1.218 -1.218 18.163) 18.244 22.583 ( -0.295 -0.295 37.471) 37.473 23.489 ( -38.929 -38.929 91.366) 106.670 28.666 ( -3.670 -3.670 0.588) 5.224 29.396 ( -1.856 -1.856 -1.703) 3.129 29.417 ( -1.450 -1.450 -1.598) 2.599 29.585 ( 5.267 5.267 -1.173) 7.541 31.570 ( 3.368 3.368 -2.021) 5.174 32.015 ( 2.970 2.970 -23.243) 23.619 33.512 ( 50.748 50.748 -66.461) 97.815 35.667 ( 0.249 0.249 -9.925) 9.932 ======================= Grid point 92 (22/105) ======================= q-point: ( 0.25 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 27.565 13.258 13.983) 33.632 2.152 ( 28.895 36.077 7.309) 46.796 2.269 ( 36.055 23.198 6.537) 43.369 3.018 ( 25.366 22.566 9.118) 35.154 3.505 ( -5.660 44.689 5.148) 45.339 4.547 ( 25.985 -2.509 -3.225) 26.305 4.866 ( 31.603 2.370 10.066) 33.252 5.006 ( 3.616 -1.161 3.680) 5.288 5.066 ( -16.369 -2.380 -6.849) 17.903 5.384 ( -2.249 -4.441 -6.896) 8.504 6.379 ( 5.184 -9.323 -1.130) 10.727 6.893 ( 11.406 12.651 0.751) 17.050 7.072 ( -7.570 -10.887 4.467) 13.992 7.683 ( -6.110 14.292 -4.307) 16.129 7.968 ( 0.486 1.359 1.317) 1.954 7.991 ( 0.930 -0.254 3.368) 3.504 8.256 ( 24.879 2.059 -6.288) 25.744 8.730 ( 6.494 4.579 3.108) 8.532 10.013 ( -1.051 -10.121 7.792) 12.817 10.167 ( -7.808 -10.725 2.805) 13.560 11.005 ( -3.332 18.009 0.523) 18.322 11.408 ( 18.221 -1.930 0.725) 18.337 12.452 ( -10.874 11.441 -35.495) 38.847 12.666 ( -9.946 -5.014 -2.020) 11.320 12.936 ( 9.939 5.088 -10.932) 15.626 13.283 ( 7.653 8.915 -25.687) 28.247 16.342 ( -8.164 -10.090 -1.112) 13.027 16.874 ( 2.391 -1.552 -2.187) 3.593 16.971 ( -12.954 -2.448 -1.931) 13.324 17.162 ( -4.158 -10.475 -3.554) 11.817 17.847 ( 8.435 2.512 10.788) 13.923 18.250 ( -0.817 -0.075 18.419) 18.438 22.580 ( 0.136 -0.246 37.498) 37.499 22.957 ( -17.204 -9.800 63.556) 66.568 28.681 ( 3.989 -6.504 0.338) 7.638 29.308 ( -6.834 -0.108 -1.430) 6.983 29.407 ( 0.150 -2.709 -1.411) 3.058 29.585 ( -3.141 9.592 -1.269) 10.173 31.647 ( 4.562 3.564 -2.947) 6.496 32.015 ( -2.044 -1.503 -11.944) 12.211 34.353 ( 35.455 18.722 -38.497) 55.584 35.664 ( -1.311 2.434 -12.332) 12.638 ======================= Grid point 93 (23/105) ======================= q-point: ( 0.38 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 27.702 10.481 7.922) 30.660 2.620 ( 19.385 38.054 7.563) 43.371 3.009 ( 29.687 12.022 -0.684) 32.036 3.154 ( 3.766 19.077 4.718) 20.009 3.359 ( -10.305 44.441 8.414) 46.390 4.519 ( -32.174 -0.511 -7.449) 33.029 4.820 ( 9.768 -3.438 -3.389) 10.896 5.133 ( -3.483 -4.786 -8.194) 10.108 5.506 ( 21.099 1.904 9.847) 23.362 5.524 ( 20.076 0.539 8.838) 21.942 6.528 ( 9.688 -13.476 0.661) 16.610 6.900 ( -8.361 -14.979 3.942) 17.602 7.136 ( 11.603 16.255 -0.102) 19.972 7.538 ( -8.698 17.339 -3.650) 19.739 7.980 ( 0.719 1.145 1.557) 2.063 7.998 ( -0.006 0.336 3.038) 3.056 8.732 ( 20.012 1.933 -7.001) 21.290 8.893 ( 10.016 2.734 0.510) 10.395 9.996 ( -0.957 -13.971 6.356) 15.379 10.026 ( -5.919 -14.633 3.583) 16.187 11.040 ( 9.474 22.555 -1.862) 24.535 11.769 ( 18.530 -1.451 -0.531) 18.595 12.029 ( -29.463 14.356 -17.816) 37.303 12.432 ( -14.234 -3.250 -1.579) 14.686 13.127 ( 9.257 4.405 -11.781) 15.617 13.345 ( -0.828 7.109 -18.765) 20.083 16.300 ( 3.799 -8.195 -2.860) 9.475 16.708 ( -13.797 -2.422 -2.335) 14.201 16.929 ( 3.103 -4.597 -1.985) 5.891 17.075 ( -4.525 -10.501 -2.523) 11.709 18.006 ( 7.676 1.669 10.108) 12.802 18.217 ( -2.876 0.898 15.179) 15.475 22.594 ( 1.480 -0.490 38.306) 38.338 22.739 ( -7.169 -3.249 48.017) 48.657 28.793 ( 7.352 -4.584 -0.299) 8.669 29.146 ( -9.571 -0.923 -1.131) 9.681 29.419 ( 1.091 -1.092 -1.144) 1.921 29.512 ( -3.787 6.130 -1.007) 7.275 31.744 ( 5.445 2.548 -4.129) 7.293 31.951 ( -4.413 -0.743 -7.515) 8.747 34.931 ( 25.391 11.504 -21.119) 34.972 35.582 ( -7.907 5.630 -13.190) 16.377 ======================= Grid point 94 (24/105) ======================= q-point: (-0.50 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( -18.489 11.336 3.111) 21.910 2.659 ( 18.489 11.336 3.111) 21.910 3.113 ( -12.715 45.561 9.813) 48.309 3.113 ( 12.715 45.561 9.813) 48.309 3.830 ( -38.564 3.020 -4.000) 38.888 3.830 ( 38.564 3.020 -4.000) 38.888 4.997 ( -8.707 -4.108 -6.186) 11.444 4.997 ( 8.707 -4.108 -6.186) 11.444 5.732 ( -1.559 0.603 9.048) 9.201 5.732 ( 1.559 0.603 9.048) 9.201 6.723 ( -9.890 -15.252 3.214) 18.459 6.723 ( 9.890 -15.252 3.214) 18.459 7.352 ( -10.521 17.973 -2.032) 20.925 7.352 ( 10.521 17.973 -2.032) 20.925 7.993 ( -0.518 0.756 2.301) 2.477 7.993 ( 0.518 0.756 2.301) 2.477 8.972 ( -4.971 2.621 -4.028) 6.915 8.972 ( 4.971 2.621 -4.028) 6.915 9.977 ( -0.469 -16.875 4.779) 17.545 9.977 ( 0.469 -16.875 4.779) 17.545 11.423 ( -28.904 21.079 -8.099) 36.679 11.423 ( 28.904 21.079 -8.099) 36.679 12.125 ( -17.327 -2.095 -0.852) 17.474 12.125 ( 17.327 -2.095 -0.852) 17.474 13.276 ( -5.912 5.052 -13.949) 15.970 13.276 ( 5.912 5.052 -13.949) 15.970 16.458 ( -11.457 -4.679 -2.977) 12.729 16.458 ( 11.457 -4.679 -2.977) 12.729 16.995 ( -3.755 -8.144 -2.020) 9.193 16.995 ( 3.755 -8.144 -2.020) 9.193 18.135 ( -5.534 1.508 11.828) 13.145 18.135 ( 5.534 1.508 11.828) 13.145 22.641 ( -3.474 -1.290 41.124) 41.291 22.641 ( 3.474 -1.290 41.124) 41.291 28.958 ( -9.443 -2.385 -0.795) 9.772 28.958 ( 9.443 -2.385 -0.795) 9.772 29.452 ( -2.368 1.849 -0.947) 3.150 29.452 ( 2.368 1.849 -0.947) 3.150 31.853 ( -5.576 0.906 -5.367) 7.793 31.853 ( 5.576 0.906 -5.367) 7.793 35.342 ( -16.995 8.619 -14.776) 24.113 35.342 ( 16.995 8.619 -14.776) 24.113 ======================= Grid point 101 (25/105) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 23.000 23.000 9.953) 34.015 2.634 ( 26.764 26.764 -0.731) 37.857 2.900 ( 27.706 27.706 5.222) 39.529 3.517 ( 19.475 19.475 8.485) 28.820 4.217 ( 15.442 15.442 2.860) 22.024 4.576 ( 8.967 8.967 -4.487) 13.452 4.898 ( -14.304 -14.304 -10.749) 22.908 5.032 ( 1.079 1.079 -3.024) 3.387 5.058 ( 22.450 22.450 14.354) 34.844 5.359 ( 5.641 5.641 7.291) 10.808 6.265 ( -1.929 -1.929 -0.094) 2.730 6.822 ( -11.631 -11.631 5.260) 17.269 7.186 ( 14.770 14.770 -0.581) 20.896 7.903 ( 4.050 4.050 -3.053) 6.490 7.992 ( 0.619 0.619 0.795) 1.183 7.997 ( 1.843 1.843 -1.050) 2.810 8.397 ( 15.408 15.408 -4.691) 22.289 8.836 ( 6.252 6.252 2.674) 9.237 9.840 ( -7.204 -7.204 7.040) 12.384 9.967 ( -9.820 -9.820 2.874) 14.182 11.328 ( 6.764 6.764 0.495) 9.579 11.432 ( 13.070 13.070 -1.750) 18.567 12.443 ( -10.914 -10.914 -11.445) 19.215 12.597 ( -4.159 -4.159 -11.341) 12.776 13.074 ( 8.797 8.797 -10.845) 16.504 13.485 ( 8.663 8.663 -28.604) 31.117 16.118 ( -9.735 -9.735 -0.047) 13.768 16.857 ( -0.288 -0.288 -2.000) 2.041 16.909 ( -12.281 -12.281 -5.846) 18.326 16.917 ( -5.409 -5.409 0.301) 7.656 17.933 ( 6.066 6.066 13.474) 15.974 18.255 ( 0.205 0.205 18.286) 18.289 22.576 ( 0.018 0.018 36.979) 36.979 22.781 ( -7.474 -7.474 51.203) 52.282 28.650 ( 2.839 2.839 0.676) 4.072 29.297 ( -5.020 -5.020 -0.927) 7.159 29.333 ( -0.934 -0.934 -1.406) 1.929 29.653 ( -2.115 -2.115 -1.443) 3.321 31.723 ( 3.929 3.929 -2.681) 6.169 31.978 ( -2.294 -2.294 -9.350) 9.897 34.784 ( 24.026 24.026 -25.796) 42.661 35.722 ( 2.747 2.747 -13.876) 14.410 ======================= Grid point 102 (26/105) ======================= q-point: ( 0.38 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 25.841 19.929 5.681) 33.124 3.131 ( 12.843 19.750 -3.526) 23.821 3.328 ( 22.686 19.175 0.832) 29.716 3.696 ( 7.945 24.627 7.919) 27.061 4.205 ( -9.267 33.385 4.580) 34.948 4.487 ( -26.330 -3.344 -7.924) 27.700 4.770 ( 8.088 0.116 -3.918) 8.988 5.006 ( -3.891 -7.403 -8.432) 11.876 5.568 ( 21.399 6.954 11.181) 25.126 5.613 ( 15.345 8.687 13.872) 22.436 6.308 ( 6.102 -8.336 3.734) 10.984 6.618 ( -9.198 -13.291 7.331) 17.748 7.469 ( 13.981 17.616 -2.686) 22.650 7.866 ( -5.743 14.129 -4.147) 15.805 8.001 ( 0.487 0.639 0.801) 1.135 8.017 ( 0.070 2.631 -0.104) 2.634 8.787 ( 20.130 4.641 -5.391) 21.350 8.974 ( 7.671 5.584 0.645) 9.510 9.726 ( -4.949 -12.647 5.279) 14.571 9.785 ( -8.752 -10.181 3.097) 13.779 11.429 ( 9.707 14.183 -2.092) 17.314 11.785 ( 18.655 5.947 -2.002) 19.682 12.147 ( -19.134 -4.615 -8.652) 21.500 12.424 ( -12.964 2.787 -6.087) 14.590 13.257 ( 9.673 8.935 -11.888) 17.741 13.542 ( -2.529 11.871 -20.962) 24.223 16.068 ( 5.203 -13.801 -1.629) 14.839 16.600 ( -16.934 -10.646 -4.480) 20.498 16.856 ( -0.099 -3.320 -1.491) 3.640 16.873 ( -1.367 -6.385 -0.616) 6.559 18.061 ( 6.726 3.933 13.444) 15.539 18.241 ( -1.912 1.293 16.124) 16.288 22.584 ( 0.888 -0.416 37.098) 37.111 22.672 ( -4.096 -3.224 42.912) 43.227 28.759 ( 7.687 1.067 0.196) 7.763 29.129 ( -10.232 -1.320 -0.612) 10.335 29.369 ( 3.073 -3.508 -1.084) 4.788 29.558 ( -6.249 -1.624 -1.042) 6.540 31.796 ( 3.679 2.436 -3.545) 5.661 31.928 ( -2.931 -1.601 -6.519) 7.325 35.231 ( 21.202 18.260 -17.636) 33.075 35.727 ( -3.332 8.330 -14.285) 16.868 ======================= Grid point 103 (27/105) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( -20.923 19.082 1.595) 28.362 2.953 ( 20.923 19.082 1.595) 28.362 3.912 ( -31.378 6.660 -5.042) 32.471 3.912 ( 31.378 6.660 -5.042) 32.471 3.957 ( -14.877 31.020 5.929) 34.910 3.957 ( 14.877 31.020 5.929) 34.910 4.905 ( -6.187 -3.823 -5.484) 9.109 4.905 ( 6.187 -3.823 -5.484) 9.109 5.775 ( -0.349 4.526 10.326) 11.280 5.775 ( 0.349 4.526 10.326) 11.280 6.457 ( -8.100 -11.314 8.102) 16.101 6.457 ( 8.100 -11.314 8.102) 16.101 7.708 ( -10.460 17.803 -4.348) 21.101 7.708 ( 10.460 17.803 -4.348) 21.101 8.012 ( -0.526 1.249 0.931) 1.644 8.012 ( 0.526 1.249 0.931) 1.644 9.040 ( -4.403 4.446 -3.387) 7.115 9.040 ( 4.403 4.446 -3.387) 7.115 9.675 ( -1.380 -13.239 4.046) 13.912 9.675 ( 1.380 -13.239 4.046) 13.912 11.736 ( -20.744 7.102 -5.919) 22.711 11.736 ( 20.744 7.102 -5.919) 22.711 12.132 ( -16.627 5.238 -2.630) 17.629 12.132 ( 16.627 5.238 -2.630) 17.629 13.431 ( -7.970 10.808 -14.724) 19.928 13.431 ( 7.970 10.808 -14.724) 19.928 16.281 ( -15.195 -13.645 -3.622) 20.741 16.281 ( 15.195 -13.645 -3.622) 20.741 16.857 ( -0.396 -4.424 -0.906) 4.534 16.857 ( 0.396 -4.424 -0.906) 4.534 18.176 ( -4.828 2.485 14.094) 15.104 18.176 ( 4.828 2.485 14.094) 15.104 22.613 ( -2.163 -1.374 38.747) 38.831 22.613 ( 2.163 -1.374 38.747) 38.831 28.931 ( -9.890 -0.441 -0.273) 9.904 28.931 ( 9.890 -0.441 -0.273) 9.904 29.446 ( -4.990 -2.456 -0.882) 5.631 29.446 ( 4.990 -2.456 -0.882) 5.631 31.865 ( -3.470 0.264 -4.707) 5.854 31.865 ( 3.470 0.264 -4.707) 5.854 35.569 ( -13.152 13.743 -14.701) 24.041 35.569 ( 13.152 13.743 -14.701) 24.041 ======================= Grid point 111 (28/105) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 24.137 24.137 2.665) 34.239 3.500 ( 14.788 14.788 -8.492) 22.571 3.697 ( 15.765 15.765 -2.615) 22.448 3.869 ( 2.918 2.918 8.799) 9.719 4.350 ( -12.077 -12.077 -8.221) 18.955 4.437 ( -7.015 -7.015 0.537) 9.935 4.842 ( 5.099 5.099 -2.494) 7.630 4.920 ( -1.199 -1.199 -4.184) 4.514 5.778 ( 10.858 10.858 10.612) 18.666 5.815 ( 9.228 9.228 12.546) 18.102 6.242 ( 2.045 2.045 10.225) 10.626 6.421 ( -6.677 -6.677 12.657) 15.791 7.783 ( 13.804 13.804 -5.094) 20.175 7.995 ( 2.046 2.046 0.647) 2.965 8.006 ( 0.163 0.163 -1.031) 1.057 8.101 ( 1.872 1.872 -5.251) 5.880 8.951 ( 11.881 11.881 -3.627) 17.189 9.103 ( 7.103 7.103 -0.823) 10.079 9.525 ( -7.960 -7.960 3.659) 11.837 9.613 ( -8.272 -8.272 2.165) 11.897 11.576 ( 5.477 5.477 -2.292) 8.077 11.966 ( -11.914 -11.914 -5.208) 17.635 12.021 ( 14.795 14.795 -3.040) 21.143 12.422 ( -4.006 -4.006 -5.239) 7.717 13.459 ( 11.355 11.355 -13.419) 20.927 13.713 ( 3.575 3.575 -20.375) 20.993 15.887 ( -2.376 -2.376 -0.470) 3.393 16.307 ( -17.444 -17.444 -4.243) 25.032 16.807 ( -0.211 -0.211 -0.177) 0.347 16.839 ( -0.777 -0.777 -1.132) 1.578 18.146 ( 4.459 4.459 14.457) 15.773 18.252 ( -0.422 -0.422 15.586) 15.597 22.581 ( 0.159 0.159 36.394) 36.395 22.621 ( -2.037 -2.037 38.946) 39.052 28.817 ( 4.518 4.518 0.288) 6.396 29.057 ( -6.312 -6.312 0.262) 8.931 29.336 ( 0.839 0.839 -1.298) 1.758 29.480 ( -5.287 -5.287 -0.828) 7.523 31.835 ( 1.667 1.667 -3.622) 4.322 31.895 ( -1.666 -1.666 -5.170) 5.681 35.580 ( 16.403 16.403 -15.225) 27.748 35.852 ( 3.259 3.259 -14.590) 15.300 ======================= Grid point 112 (29/105) ======================= q-point: (-0.50 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.370 ( -20.556 23.032 -1.378) 30.902 3.370 ( 20.556 23.032 -1.378) 30.902 4.024 ( -19.469 4.946 -6.327) 21.060 4.024 ( 19.469 4.946 -6.327) 21.060 4.162 ( -17.926 -7.594 1.372) 19.516 4.162 ( 17.926 -7.594 1.372) 19.516 4.903 ( -1.417 1.893 -1.498) 2.799 4.903 ( 1.417 1.893 -1.498) 2.799 5.890 ( -1.083 5.182 7.865) 9.481 5.890 ( 1.083 5.182 7.865) 9.481 6.331 ( -4.554 -1.217 16.289) 16.957 6.331 ( 4.554 -1.217 16.289) 16.957 7.965 ( -4.635 6.502 -4.032) 8.946 7.965 ( 4.635 6.502 -4.032) 8.946 8.059 ( -4.168 4.614 -1.874) 6.494 8.059 ( 4.168 4.614 -1.874) 6.494 9.151 ( -5.490 7.219 -2.681) 9.457 9.151 ( 5.490 7.219 -2.681) 9.457 9.472 ( -4.305 -8.263 2.342) 9.607 9.472 ( 4.305 -8.263 2.342) 9.607 11.734 ( -10.974 -3.332 -3.704) 12.052 11.734 ( 10.974 -3.332 -3.704) 12.052 12.275 ( -10.831 6.403 -3.530) 13.068 12.275 ( 10.831 6.403 -3.530) 13.068 13.659 ( -8.057 11.060 -16.604) 21.516 13.659 ( 8.057 11.060 -16.604) 21.516 15.999 ( -12.716 -13.034 -2.187) 18.340 15.999 ( 12.716 -13.034 -2.187) 18.340 16.820 ( -1.122 -0.285 -0.720) 1.363 16.820 ( 1.122 -0.285 -0.720) 1.363 18.220 ( -2.905 1.807 14.826) 15.216 18.220 ( 2.905 1.807 14.826) 15.216 22.592 ( -0.993 -0.757 36.887) 36.908 22.592 ( 0.993 -0.757 36.887) 36.908 28.924 ( -6.522 -0.548 0.440) 6.560 28.924 ( 6.522 -0.548 0.440) 6.560 29.387 ( -4.003 -2.707 -1.037) 4.943 29.387 ( 4.003 -2.707 -1.037) 4.943 31.865 ( -1.511 -0.201 -4.166) 4.436 31.865 ( 1.511 -0.201 -4.166) 4.436 35.816 ( -7.281 10.346 -14.508) 19.249 35.816 ( 7.281 10.346 -14.508) 19.249 ======================= Grid point 125 (30/105) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.738 ( 0.000 0.000 -11.797) 11.797 3.738 ( 0.000 0.000 -11.797) 11.797 3.912 ( -0.000 -0.000 10.255) 10.255 3.912 ( 0.000 0.000 10.255) 10.255 4.090 ( 0.000 0.000 -8.152) 8.152 4.090 ( 0.000 0.000 -8.152) 8.152 4.918 ( 0.000 0.000 0.623) 0.623 4.918 ( 0.000 0.000 0.623) 0.623 5.932 ( 0.000 0.000 4.859) 4.859 5.932 ( 0.000 0.000 4.859) 4.859 6.345 ( 0.000 0.000 21.031) 21.031 6.345 ( 0.000 0.000 21.031) 21.031 8.009 ( 0.000 0.000 -1.679) 1.679 8.009 ( 0.000 0.000 -1.679) 1.679 8.121 ( -0.000 -0.000 -4.929) 4.929 8.121 ( -0.000 -0.000 -4.929) 4.929 9.279 ( -0.000 -0.000 -3.003) 3.003 9.279 ( 0.000 0.000 -3.003) 3.003 9.348 ( 0.000 0.000 1.744) 1.744 9.348 ( 0.000 0.000 1.744) 1.744 11.693 ( -0.000 -0.000 -3.335) 3.335 11.693 ( 0.000 0.000 -3.335) 3.335 12.337 ( 0.000 0.000 -3.108) 3.108 12.337 ( 0.000 0.000 -3.108) 3.108 13.780 ( 0.000 0.000 -17.719) 17.719 13.780 ( -0.000 -0.000 -17.719) 17.719 15.860 ( 0.000 0.000 -1.088) 1.088 15.860 ( 0.000 0.000 -1.088) 1.088 16.821 ( -0.000 -0.000 -0.819) 0.819 16.821 ( 0.000 0.000 -0.819) 0.819 18.238 ( 0.000 0.000 14.866) 14.866 18.238 ( 0.000 0.000 14.866) 14.866 22.585 ( -0.000 -0.000 36.242) 36.242 22.585 ( 0.000 0.000 36.242) 36.242 28.915 ( 0.000 0.000 0.936) 0.936 28.915 ( 0.000 0.000 0.936) 0.936 29.360 ( 0.000 0.000 -1.314) 1.314 29.360 ( 0.000 0.000 -1.314) 1.314 31.862 ( 0.000 0.000 -3.961) 3.961 31.862 ( 0.000 0.000 -3.961) 3.961 35.922 ( 0.000 0.000 -14.403) 14.403 35.922 ( 0.000 0.000 -14.403) 14.403 ======================= Grid point 162 (31/105) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -0.000 0.000 23.029) 23.029 1.157 ( 0.000 -0.000 23.029) 23.029 1.393 ( -0.000 -0.000 26.998) 26.998 2.170 ( 0.000 0.000 58.708) 58.708 3.266 ( 0.000 0.000 7.909) 7.909 3.266 ( 0.000 0.000 7.909) 7.909 4.807 ( 0.000 0.000 12.311) 12.311 5.108 ( 0.000 -0.000 -23.207) 23.207 5.108 ( 0.000 0.000 -23.207) 23.207 5.793 ( 0.000 0.000 35.273) 35.273 6.316 ( 0.000 -0.000 -7.976) 7.976 6.316 ( -0.000 0.000 -7.976) 7.976 7.633 ( 0.000 -0.000 -0.889) 0.889 7.633 ( 0.000 0.000 -0.889) 0.889 7.838 ( 0.000 0.000 4.345) 4.345 8.035 ( 0.000 0.000 5.122) 5.122 8.054 ( 0.000 -0.000 4.212) 4.212 8.054 ( -0.000 0.000 4.212) 4.212 10.371 ( 0.000 0.000 13.658) 13.658 10.371 ( -0.000 -0.000 13.658) 13.658 10.409 ( 0.000 0.000 -2.757) 2.757 11.137 ( 0.000 0.000 7.921) 7.921 11.137 ( 0.000 0.000 7.921) 7.921 12.310 ( -0.000 -0.000 -18.648) 18.648 12.820 ( 0.000 0.000 -17.630) 17.630 12.886 ( 0.000 0.000 -2.871) 2.871 16.768 ( 0.000 0.000 -2.751) 2.751 16.768 ( 0.000 0.000 -2.751) 2.751 17.269 ( 0.000 0.000 -4.876) 4.876 17.269 ( -0.000 0.000 -4.876) 4.876 17.830 ( 0.000 0.000 15.320) 15.320 18.476 ( -0.000 -0.000 9.093) 9.093 23.599 ( -0.000 -0.000 58.168) 58.168 27.001 ( 0.000 0.000 19.375) 19.375 28.796 ( -0.000 -0.000 -0.453) 0.453 29.384 ( 0.000 0.000 -1.478) 1.478 29.384 ( -0.000 0.000 -1.478) 1.478 29.413 ( 0.000 0.000 -1.348) 1.348 29.413 ( -0.000 0.000 -1.348) 1.348 31.447 ( 0.000 0.000 -3.184) 3.184 32.255 ( 0.000 0.000 -0.226) 0.226 35.501 ( -0.000 -0.000 -10.393) 10.393 ======================= Grid point 163 (32/105) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 20.821 0.000 18.633) 27.941 1.626 ( 29.552 0.000 26.537) 39.718 1.658 ( 24.418 0.000 20.926) 32.158 2.510 ( 34.159 0.000 42.899) 54.838 3.239 ( -2.824 0.000 8.415) 8.876 3.771 ( 45.000 0.000 5.991) 45.397 4.807 ( 1.255 0.000 11.088) 11.159 5.030 ( -8.517 0.000 -22.181) 23.760 5.096 ( -1.251 0.000 -19.017) 19.058 5.529 ( -13.635 0.000 29.106) 32.141 6.336 ( 2.445 0.000 -7.920) 8.289 6.504 ( 12.911 0.000 -2.731) 13.197 7.524 ( -11.802 0.000 8.916) 14.792 7.577 ( -5.803 0.000 -1.021) 5.893 7.767 ( 12.469 0.000 -1.217) 12.528 7.997 ( -1.495 0.000 3.103) 3.445 8.093 ( 1.736 0.000 5.754) 6.010 8.489 ( 18.530 0.000 -2.293) 18.671 10.363 ( -0.789 0.000 11.121) 11.149 10.399 ( -0.846 0.000 1.374) 1.613 10.840 ( 34.252 0.000 -10.805) 35.916 11.058 ( -3.489 0.000 4.190) 5.453 11.233 ( 9.497 0.000 6.212) 11.348 12.401 ( 8.457 0.000 -17.305) 19.261 12.809 ( -0.794 0.000 -17.324) 17.342 12.834 ( -5.329 0.000 -2.721) 5.983 16.641 ( -11.735 0.000 -2.194) 11.938 16.788 ( 2.071 0.000 -2.847) 3.521 17.154 ( -10.092 0.000 -4.391) 11.006 17.251 ( -1.911 0.000 -4.791) 5.159 17.918 ( 7.672 0.000 15.252) 17.073 18.512 ( 2.748 0.000 10.220) 10.583 23.594 ( -0.404 0.000 58.038) 58.039 25.712 ( -78.339 0.000 59.327) 98.269 28.781 ( -0.215 0.000 -0.744) 0.774 29.365 ( -2.999 0.000 -2.273) 3.764 29.385 ( 0.086 0.000 -1.486) 1.488 29.412 ( -0.160 0.000 -1.303) 1.312 30.797 ( 76.669 0.000 -40.118) 86.531 31.488 ( 5.025 0.000 -3.739) 6.263 32.458 ( 26.381 0.000 -4.823) 26.818 35.470 ( -2.982 0.000 -11.135) 11.527 ======================= Grid point 164 (33/105) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 26.663 0.000 15.781) 30.983 2.102 ( 22.324 0.000 30.934) 38.148 2.237 ( 34.040 0.000 8.310) 35.040 3.129 ( 19.748 0.000 22.976) 30.297 3.155 ( -5.996 0.000 9.894) 11.570 4.588 ( 26.693 0.000 3.336) 26.901 4.764 ( -19.137 0.000 -19.088) 27.029 4.987 ( 15.685 0.000 -1.512) 15.757 5.109 ( 11.493 0.000 -1.921) 11.653 5.467 ( 7.807 0.000 21.125) 22.521 6.429 ( 7.479 0.000 -7.851) 10.844 6.766 ( 14.185 0.000 2.508) 14.405 7.369 ( -5.347 0.000 7.667) 9.347 7.412 ( -11.021 0.000 -2.107) 11.221 7.991 ( 0.779 0.000 2.409) 2.532 8.109 ( -0.015 0.000 5.929) 5.929 8.111 ( 22.382 0.000 -4.437) 22.818 8.709 ( 7.112 0.000 -0.007) 7.112 10.347 ( -0.668 0.000 8.410) 8.436 10.381 ( -1.002 0.000 6.621) 6.697 10.816 ( -10.479 0.000 1.627) 10.604 11.459 ( 13.444 0.000 -27.995) 31.056 11.479 ( 15.355 0.000 3.314) 15.708 12.592 ( 10.374 0.000 -16.388) 19.396 12.683 ( -10.239 0.000 -2.281) 10.490 12.819 ( 2.561 0.000 -18.017) 18.198 16.405 ( -10.157 0.000 -2.051) 10.362 16.845 ( 3.741 0.000 -3.106) 4.862 16.927 ( -12.988 0.000 -4.277) 13.674 17.198 ( -3.522 0.000 -4.558) 5.761 18.082 ( 8.768 0.000 15.530) 17.834 18.543 ( -0.154 0.000 12.695) 12.696 23.593 ( 0.557 0.000 57.927) 57.930 24.565 ( -41.360 0.000 69.370) 80.764 28.790 ( 1.422 0.000 -0.863) 1.664 29.275 ( -6.271 0.000 -1.789) 6.521 29.387 ( 0.164 0.000 -1.478) 1.487 29.407 ( -0.260 0.000 -1.224) 1.251 31.459 ( 8.191 0.000 -13.586) 15.864 31.696 ( 9.779 0.000 -15.127) 18.013 33.353 ( 54.930 0.000 -28.487) 61.877 35.388 ( -5.795 0.000 -13.471) 14.665 ======================= Grid point 165 (34/105) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 22.372 0.000 15.099) 26.990 2.528 ( 21.686 0.000 25.325) 33.341 2.873 ( 16.906 0.000 1.165) 16.946 3.060 ( 9.853 0.000 8.014) 12.700 3.201 ( -8.532 0.000 17.348) 19.333 4.297 ( -28.814 0.000 -14.560) 32.284 4.844 ( 6.779 0.000 2.064) 7.086 5.015 ( -2.673 0.000 -8.414) 8.829 5.653 ( 24.832 0.000 6.741) 25.731 5.756 ( 16.501 0.000 16.844) 23.580 6.622 ( 12.267 0.000 -7.299) 14.275 7.030 ( 12.254 0.000 7.976) 14.621 7.166 ( -14.051 0.000 -4.009) 14.612 7.292 ( -3.209 0.000 8.203) 8.808 8.020 ( 1.971 0.000 2.956) 3.553 8.095 ( -1.381 0.000 5.210) 5.390 8.555 ( 20.456 0.000 -7.441) 21.768 8.827 ( 5.021 0.000 -3.227) 5.969 10.340 ( 0.001 0.000 8.158) 8.158 10.362 ( -0.935 0.000 8.478) 8.529 10.700 ( 1.685 0.000 -1.546) 2.287 11.385 ( -17.658 0.000 -20.143) 26.787 11.802 ( 17.577 0.000 1.052) 17.608 12.444 ( -14.293 0.000 -1.556) 14.378 12.774 ( 7.911 0.000 -17.232) 18.961 12.884 ( 2.533 0.000 -19.569) 19.732 16.312 ( 1.064 0.000 -3.242) 3.412 16.667 ( -13.514 0.000 -4.138) 14.133 16.928 ( 4.760 0.000 -3.460) 5.884 17.118 ( -4.609 0.000 -4.227) 6.254 18.245 ( 8.030 0.000 15.615) 17.559 18.499 ( -4.257 0.000 14.530) 15.141 23.629 ( 3.559 0.000 58.476) 58.584 24.006 ( -19.272 0.000 64.826) 67.630 28.846 ( 4.597 0.000 -0.919) 4.688 29.129 ( -8.483 0.000 -1.317) 8.585 29.391 ( 0.238 0.000 -1.407) 1.427 29.402 ( -0.299 0.000 -1.211) 1.247 31.581 ( 5.937 0.000 -8.608) 10.457 31.760 ( -1.233 0.000 -10.321) 10.394 34.274 ( 39.210 0.000 -27.199) 47.720 35.221 ( -12.382 0.000 -16.732) 20.815 ======================= Grid point 166 (35/105) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( -15.971 0.000 12.918) 20.541 2.708 ( 15.971 0.000 12.918) 20.541 2.922 ( -18.533 0.000 19.516) 26.914 2.922 ( 18.533 0.000 19.516) 26.914 3.675 ( -34.931 0.000 -8.771) 36.015 3.675 ( 34.931 0.000 -8.771) 36.015 4.945 ( -4.305 0.000 -2.619) 5.039 4.945 ( 4.305 0.000 -2.619) 5.039 5.915 ( -2.149 0.000 10.206) 10.430 5.915 ( 2.149 0.000 10.206) 10.430 6.886 ( -14.548 0.000 -5.924) 15.708 6.886 ( 14.548 0.000 -5.924) 15.708 7.211 ( -6.263 0.000 9.929) 11.739 7.211 ( 6.263 0.000 9.929) 11.739 8.060 ( -2.084 0.000 4.062) 4.565 8.060 ( 2.084 0.000 4.062) 4.565 8.825 ( -7.054 0.000 -6.923) 9.884 8.825 ( 7.054 0.000 -6.923) 9.884 10.346 ( -0.600 0.000 8.574) 8.595 10.346 ( 0.600 0.000 8.574) 8.595 10.950 ( -22.352 0.000 -9.320) 24.217 10.950 ( 22.352 0.000 -9.320) 24.217 12.140 ( -16.963 0.000 -0.495) 16.970 12.140 ( 16.963 0.000 -0.495) 16.970 12.881 ( -2.945 0.000 -18.692) 18.922 12.881 ( 2.945 0.000 -18.692) 18.922 16.430 ( -10.166 0.000 -3.976) 10.916 16.430 ( 10.166 0.000 -3.976) 10.916 17.024 ( -5.043 0.000 -3.848) 6.344 17.024 ( 5.043 0.000 -3.848) 6.344 18.389 ( -6.793 0.000 15.345) 16.782 18.389 ( 6.793 0.000 15.345) 16.782 23.745 ( -8.973 0.000 60.538) 61.199 23.745 ( 8.973 0.000 60.538) 61.199 28.968 ( -7.750 0.000 -1.035) 7.819 28.968 ( 7.750 0.000 -1.035) 7.819 29.396 ( -0.290 0.000 -1.292) 1.324 29.396 ( 0.290 0.000 -1.292) 1.324 31.692 ( -5.127 0.000 -8.399) 9.840 31.692 ( 5.127 0.000 -8.399) 9.840 34.877 ( -23.904 0.000 -21.012) 31.826 34.877 ( 23.904 0.000 -21.012) 31.826 ======================= Grid point 172 (36/105) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 16.302 16.302 28.503) 36.659 1.753 ( 20.985 20.985 10.067) 31.339 1.983 ( 27.976 27.976 18.683) 43.753 2.824 ( 30.596 30.596 35.911) 56.230 3.616 ( 15.919 15.919 6.344) 23.390 3.862 ( 25.144 25.144 6.072) 36.074 4.811 ( 1.454 1.454 9.366) 9.589 5.003 ( -5.228 -5.228 -18.986) 20.375 5.044 ( -3.018 -3.018 -16.943) 17.472 5.442 ( -4.744 -4.744 26.104) 26.953 6.285 ( -1.240 -1.240 -5.227) 5.513 6.649 ( 11.236 11.236 -4.066) 16.403 7.361 ( -10.387 -10.387 6.884) 16.223 7.690 ( 2.370 2.370 0.897) 3.469 7.796 ( 8.526 8.526 -2.486) 12.312 8.041 ( 0.143 0.143 4.912) 4.916 8.045 ( -0.314 -0.314 3.039) 3.071 8.632 ( 9.582 9.582 -0.529) 13.561 10.279 ( -4.567 -4.567 12.253) 13.851 10.346 ( -4.584 -4.584 1.687) 6.699 11.117 ( 1.572 1.572 1.963) 2.966 11.155 ( 10.302 10.302 -2.850) 14.845 11.321 ( 24.085 24.085 -15.194) 37.296 12.480 ( 7.437 7.437 -16.312) 19.409 12.747 ( -5.426 -5.426 -8.656) 11.568 12.842 ( 0.317 0.317 -11.218) 11.227 16.534 ( -10.555 -10.555 -1.782) 15.033 16.788 ( 0.798 0.798 -2.905) 3.117 17.133 ( -6.281 -6.281 -5.422) 10.406 17.140 ( -5.838 -5.838 -3.262) 8.878 17.991 ( 6.606 6.606 15.638) 18.216 18.544 ( 2.504 2.504 11.469) 12.003 23.588 ( -0.499 -0.499 57.863) 57.867 25.133 ( -45.060 -45.060 67.412) 92.764 28.683 ( -3.052 -3.052 1.120) 4.459 29.354 ( -1.692 -1.692 -2.255) 3.287 29.377 ( -1.124 -1.124 -2.047) 2.591 29.551 ( 4.519 4.519 -2.065) 6.716 31.274 ( 32.169 32.169 -39.400) 60.183 31.513 ( 3.118 3.118 -3.443) 5.595 32.749 ( 32.537 32.537 -15.290) 48.488 35.448 ( -2.054 -2.054 -11.910) 12.259 ======================= Grid point 173 (37/105) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 20.383 11.544 24.551) 33.933 2.260 ( 29.625 13.075 3.729) 32.596 2.507 ( 25.313 29.615 15.483) 41.923 3.364 ( 14.608 24.399 24.208) 37.346 3.641 ( -1.598 40.802 7.508) 41.518 4.543 ( 23.284 -3.764 1.584) 23.640 4.747 ( -16.881 -2.831 -16.415) 23.716 4.979 ( 4.192 -1.788 -8.707) 9.827 5.113 ( 23.356 2.850 6.959) 24.537 5.484 ( 10.741 2.957 20.928) 23.709 6.334 ( 6.551 -6.416 -3.279) 9.738 6.892 ( 13.490 10.792 -2.030) 17.394 7.171 ( -9.314 -11.410 5.608) 15.760 7.626 ( -6.102 12.876 -0.244) 14.251 8.008 ( 0.201 1.045 2.390) 2.617 8.073 ( 1.359 -3.003 4.441) 5.531 8.135 ( 21.392 3.143 -4.465) 22.078 8.775 ( 5.624 5.472 0.886) 7.896 10.212 ( -3.067 -10.690 10.102) 15.025 10.240 ( -6.043 -10.292 4.839) 12.878 11.017 ( -5.140 16.542 0.503) 17.330 11.430 ( 16.016 -3.629 0.899) 16.446 11.727 ( 9.027 20.119 -27.482) 35.235 12.606 ( -9.163 -6.375 -4.699) 12.111 12.653 ( 9.580 5.821 -15.546) 19.165 12.871 ( 3.322 4.382 -16.430) 17.326 16.315 ( -9.489 -9.094 -1.648) 13.246 16.822 ( 2.409 -1.560 -2.986) 4.142 16.903 ( -13.261 -2.610 -4.506) 14.246 17.085 ( -3.356 -10.203 -3.905) 11.428 18.138 ( 8.124 5.288 16.337) 18.996 18.574 ( -0.006 2.555 13.901) 14.134 23.584 ( 0.306 -0.823 57.640) 57.647 24.369 ( -30.990 -17.239 68.692) 77.305 28.693 ( 3.231 -5.013 0.889) 6.030 29.274 ( -6.341 0.106 -1.702) 6.567 29.372 ( 0.427 -2.418 -1.842) 3.069 29.550 ( -2.806 8.525 -2.115) 9.221 31.540 ( 4.050 6.820 -9.948) 12.723 31.694 ( 8.502 0.055 -15.666) 17.825 33.599 ( 47.592 24.004 -30.303) 61.314 35.392 ( -4.135 0.530 -14.282) 14.878 ======================= Grid point 174 (38/105) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 20.678 8.025 18.513) 28.891 2.772 ( 17.584 17.313 5.065) 25.191 3.019 ( 29.498 15.480 2.649) 33.418 3.386 ( -3.174 28.292 18.044) 33.706 3.576 ( -7.486 39.691 12.388) 42.248 4.296 ( -27.623 -0.320 -14.062) 30.998 4.800 ( 7.270 -4.066 2.188) 8.612 4.971 ( -2.309 -4.358 -7.806) 9.233 5.680 ( 23.615 3.177 8.078) 25.159 5.790 ( 15.700 3.923 17.013) 23.480 6.532 ( 13.134 -7.128 -0.643) 14.957 6.993 ( -9.337 -10.912 3.762) 14.846 7.147 ( 12.148 10.435 2.013) 16.141 7.493 ( -7.261 13.917 -0.013) 15.697 8.023 ( 1.305 0.257 2.527) 2.855 8.073 ( -0.760 -1.959 4.070) 4.580 8.580 ( 20.963 2.529 -7.297) 22.341 8.872 ( 4.206 4.162 -2.340) 6.363 10.117 ( -4.643 -15.366 5.083) 16.838 10.161 ( -3.198 -14.975 9.082) 17.804 11.003 ( 5.258 21.551 -1.485) 22.233 11.609 ( -13.600 16.411 -17.936) 27.856 11.779 ( 15.143 -0.890 -0.834) 15.192 12.389 ( -13.253 -4.887 -2.770) 14.394 12.826 ( 7.684 5.089 -16.491) 18.891 12.941 ( 2.371 5.670 -19.199) 20.159 16.239 ( 2.195 -7.824 -3.100) 8.697 16.634 ( -14.091 -3.719 -4.634) 15.292 16.877 ( 3.143 -4.095 -3.065) 6.004 17.014 ( -3.854 -9.293 -3.439) 10.632 18.293 ( 7.744 4.514 16.518) 18.794 18.536 ( -3.894 3.208 15.540) 16.339 23.612 ( 2.973 -1.568 58.039) 58.136 23.930 ( -15.872 -7.037 63.781) 66.101 28.790 ( 6.590 -3.443 0.086) 7.436 29.121 ( -9.111 -0.500 -1.084) 9.189 29.390 ( 1.382 -0.952 -1.597) 2.316 29.484 ( -3.466 5.536 -1.659) 6.739 31.622 ( 4.621 3.674 -7.947) 9.900 31.758 ( -0.446 -0.173 -10.177) 10.188 34.411 ( 35.381 13.777 -26.918) 46.543 35.261 ( -10.360 4.181 -17.453) 20.722 ======================= Grid point 175 (39/105) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( -12.418 8.229 10.847) 18.428 2.805 ( 12.418 8.229 10.847) 18.428 3.382 ( -10.701 40.566 15.400) 44.690 3.382 ( 10.701 40.566 15.400) 44.690 3.707 ( -31.936 3.931 -7.267) 32.987 3.707 ( 31.936 3.931 -7.267) 32.987 4.906 ( -4.281 -3.751 -2.196) 6.101 4.906 ( 4.281 -3.751 -2.196) 6.101 5.931 ( -2.571 1.888 10.754) 11.217 5.931 ( 2.571 1.888 10.754) 11.217 6.788 ( -12.227 -7.524 2.209) 14.526 6.788 ( 12.227 -7.524 2.209) 14.526 7.346 ( -8.446 11.753 2.221) 14.642 7.346 ( 8.446 11.753 2.221) 14.642 8.051 ( -1.408 -0.841 3.218) 3.612 8.051 ( 1.408 -0.841 3.218) 3.612 8.860 ( -7.425 3.408 -6.449) 10.409 8.860 ( 7.425 3.408 -6.449) 10.409 10.099 ( -2.448 -17.857 6.718) 19.236 10.099 ( 2.448 -17.857 6.718) 19.236 11.245 ( -18.789 21.866 -8.057) 29.934 11.245 ( 18.789 21.866 -8.057) 29.934 12.101 ( -16.297 -3.399 -1.460) 16.711 12.101 ( 16.297 -3.399 -1.460) 16.711 12.933 ( -3.193 5.217 -18.112) 19.117 12.933 ( 3.193 5.217 -18.112) 19.117 16.380 ( -11.357 -5.645 -4.360) 13.411 16.380 ( 11.357 -5.645 -4.360) 13.411 16.942 ( -3.552 -6.999 -3.132) 8.451 16.942 ( 3.552 -6.999 -3.132) 8.451 18.432 ( -6.514 3.937 16.242) 17.937 18.432 ( 6.514 3.937 16.242) 17.937 23.711 ( -7.641 -3.214 59.865) 60.436 23.711 ( 7.641 -3.214 59.865) 60.436 28.942 ( -8.924 -1.692 -0.552) 9.100 28.942 ( 8.924 -1.692 -0.552) 9.100 29.426 ( -2.430 1.754 -1.462) 3.334 29.426 ( 2.430 1.754 -1.462) 3.334 31.709 ( -4.024 1.542 -8.145) 9.215 31.709 ( 4.024 1.542 -8.145) 9.215 34.959 ( -21.583 8.326 -21.333) 31.468 34.959 ( 21.583 8.326 -21.333) 31.468 ======================= Grid point 182 (40/105) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 16.748 16.748 21.143) 31.749 2.589 ( 21.310 21.310 -4.114) 30.416 3.049 ( 22.778 22.778 9.093) 33.472 3.847 ( 16.642 16.642 23.878) 33.527 4.301 ( 16.622 16.622 5.157) 24.066 4.522 ( 2.583 2.583 -8.711) 9.445 4.629 ( -6.726 -6.726 -7.155) 11.903 4.905 ( -4.046 -4.046 -8.954) 10.626 5.352 ( 22.967 22.967 13.683) 35.246 5.640 ( 13.893 13.893 20.190) 28.172 6.274 ( 1.655 1.655 1.198) 2.629 6.958 ( -10.077 -10.077 6.977) 15.867 7.133 ( 13.483 13.483 -4.631) 19.622 7.821 ( 3.810 3.810 -2.588) 5.977 8.005 ( -0.595 -0.595 0.190) 0.862 8.037 ( -0.163 -0.163 3.896) 3.903 8.293 ( 14.924 14.924 -4.672) 21.617 8.879 ( 4.954 4.954 1.055) 7.085 10.015 ( -9.440 -9.440 8.311) 15.726 10.047 ( -9.386 -9.386 5.663) 14.432 11.350 ( 4.792 4.792 1.687) 6.983 11.379 ( 11.779 11.779 -3.408) 17.004 12.001 ( 4.412 4.412 -23.543) 24.356 12.469 ( -7.279 -7.279 -5.159) 11.515 12.797 ( 8.449 8.449 -15.025) 19.197 12.984 ( 7.008 7.008 -19.531) 21.901 16.110 ( -9.584 -9.584 -0.796) 13.577 16.779 ( -12.343 -12.343 -6.462) 18.613 16.807 ( 0.019 0.019 -2.869) 2.869 16.906 ( -5.133 -5.133 -1.551) 7.423 18.262 ( 7.035 7.035 17.604) 20.221 18.612 ( 0.857 0.857 16.053) 16.099 23.569 ( -0.376 -0.376 57.135) 57.137 24.027 ( -16.106 -16.106 65.419) 69.271 28.671 ( 2.505 2.505 1.394) 3.807 29.277 ( -4.312 -4.312 -0.843) 6.156 29.297 ( -0.807 -0.807 -1.937) 2.248 29.613 ( -1.726 -1.726 -2.358) 3.393 31.647 ( 3.250 3.250 -4.569) 6.481 31.718 ( 2.591 2.591 -15.321) 15.753 34.176 ( 32.644 32.644 -29.855) 54.979 35.406 ( 0.408 0.408 -16.578) 16.588 ======================= Grid point 183 (41/105) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( 19.283 14.707 13.354) 27.685 3.016 ( 17.763 12.635 -7.987) 23.216 3.368 ( 12.369 16.700 3.338) 21.048 3.988 ( 5.286 23.947 20.798) 32.155 4.230 ( -20.564 1.917 -13.869) 24.878 4.368 ( -8.452 23.353 8.144) 26.137 4.744 ( 7.423 0.891 2.092) 7.763 4.868 ( -0.693 -4.741 -5.139) 7.026 5.804 ( 17.804 9.923 11.139) 23.228 5.928 ( 11.401 10.380 17.429) 23.270 6.431 ( 13.596 -1.415 7.828) 15.752 6.800 ( -6.200 -7.889 9.280) 13.668 7.390 ( 12.590 13.756 -4.932) 19.289 7.767 ( -6.751 13.145 -4.538) 15.459 8.020 ( 1.147 -1.421 0.282) 1.848 8.038 ( 0.004 -0.642 2.778) 2.851 8.662 ( 19.813 6.661 -6.320) 21.837 8.966 ( 3.627 5.176 -1.589) 6.517 9.842 ( -7.804 -13.254 4.983) 16.168 9.885 ( -7.394 -12.485 6.957) 16.092 11.385 ( 6.078 15.008 -1.978) 16.312 11.724 ( 16.144 3.521 -4.200) 17.048 11.902 ( -10.906 4.418 -12.992) 17.529 12.310 ( -10.179 -1.665 -5.230) 11.565 12.957 ( 7.647 8.176 -16.075) 19.589 13.091 ( 2.679 9.274 -20.927) 23.046 16.032 ( 2.578 -11.855 -1.890) 12.278 16.491 ( -16.034 -11.879 -5.771) 20.773 16.814 ( 0.537 -2.072 -2.658) 3.412 16.849 ( -1.784 -5.736 -1.875) 6.293 18.398 ( 6.784 5.803 18.127) 20.206 18.596 ( -2.604 2.472 17.409) 17.776 23.579 ( 1.625 -1.546 57.143) 57.187 23.778 ( -9.717 -7.694 61.227) 62.469 28.768 ( 6.973 1.297 0.758) 7.133 29.117 ( -9.738 -0.240 -0.395) 9.749 29.341 ( 3.375 -3.700 -1.495) 5.227 29.529 ( -5.724 -1.304 -1.747) 6.125 31.694 ( 2.310 3.144 -6.480) 7.564 31.754 ( 0.464 -0.213 -9.662) 9.675 34.765 ( 26.900 21.286 -25.749) 42.892 35.373 ( -4.926 6.662 -19.315) 21.017 ======================= Grid point 184 (42/105) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( -13.484 13.603 4.367) 19.645 3.019 ( 13.484 13.603 4.367) 19.645 3.757 ( -25.892 4.776 -9.696) 28.057 3.757 ( 25.892 4.776 -9.696) 28.057 4.166 ( -11.540 27.489 14.863) 33.313 4.166 ( 11.540 27.489 14.863) 33.313 4.838 ( -2.823 -0.835 -0.537) 2.992 4.838 ( 2.823 -0.835 -0.537) 2.992 6.001 ( -3.520 5.221 11.898) 13.462 6.001 ( 3.520 5.221 11.898) 13.462 6.673 ( -9.101 -2.701 11.569) 14.965 6.673 ( 9.101 -2.701 11.569) 14.965 7.606 ( -9.715 14.012 -5.036) 17.779 7.606 ( 9.715 14.012 -5.036) 17.779 8.035 ( -0.393 -0.668 1.411) 1.610 8.035 ( 0.393 -0.668 1.411) 1.610 8.946 ( -7.886 5.380 -5.535) 11.035 8.946 ( 7.886 5.380 -5.535) 11.035 9.778 ( -2.208 -14.730 5.705) 15.950 9.778 ( 2.208 -14.730 5.705) 15.950 11.596 ( -14.677 10.967 -6.967) 19.602 11.596 ( 14.677 10.967 -6.967) 19.602 12.064 ( -14.933 1.893 -3.894) 15.548 12.064 ( 14.933 1.893 -3.894) 15.548 13.074 ( -3.989 9.030 -18.446) 20.921 13.074 ( 3.989 9.030 -18.446) 20.921 16.197 ( -13.257 -12.832 -4.268) 18.937 16.197 ( 13.257 -12.832 -4.268) 18.937 16.826 ( -0.761 -3.890 -2.262) 4.564 16.826 ( 0.761 -3.890 -2.262) 4.564 18.517 ( -5.368 4.263 17.974) 19.237 18.517 ( 5.368 4.263 17.974) 19.237 23.640 ( -4.894 -3.640 58.356) 58.673 23.640 ( 4.894 -3.640 58.356) 58.673 28.928 ( -9.394 0.296 0.136) 9.400 28.928 ( 9.394 0.296 0.136) 9.400 29.422 ( -4.997 -2.374 -1.399) 5.706 29.422 ( 4.997 -2.374 -1.399) 5.706 31.737 ( -1.863 1.082 -7.472) 7.776 31.737 ( 1.863 1.082 -7.472) 7.776 35.180 ( -15.633 13.498 -22.051) 30.213 35.180 ( 15.633 13.498 -22.051) 30.213 ======================= Grid point 192 (43/105) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.003 ( 17.541 17.541 5.010) 25.308 3.275 ( 11.780 11.780 -12.794) 21.005 3.625 ( 9.399 9.399 -4.083) 13.905 4.103 ( -11.276 -11.276 -15.606) 22.313 4.190 ( 3.919 3.919 22.881) 23.542 4.521 ( -6.752 -6.752 9.150) 13.225 4.850 ( 6.723 6.723 3.322) 10.072 4.891 ( 4.427 4.427 1.269) 6.389 5.990 ( 7.123 7.123 10.274) 14.389 6.102 ( 3.954 3.954 15.371) 16.356 6.537 ( 11.565 11.565 16.841) 23.476 6.734 ( 0.863 0.863 16.167) 16.213 7.646 ( 12.082 12.082 -8.057) 18.890 7.941 ( 2.141 2.141 -6.224) 6.921 7.973 ( -0.777 -0.777 -2.154) 2.419 8.039 ( -0.035 -0.035 0.386) 0.389 8.856 ( 12.737 12.737 -5.325) 18.783 9.067 ( 4.890 4.890 -2.710) 7.428 9.613 ( -9.752 -9.752 4.354) 14.463 9.677 ( -9.537 -9.537 4.093) 14.095 11.531 ( 4.165 4.165 -1.743) 6.143 11.830 ( -8.563 -8.563 -7.420) 14.203 11.933 ( 14.350 14.350 -5.503) 21.027 12.295 ( -2.379 -2.379 -6.843) 7.626 13.124 ( 8.502 8.502 -17.794) 21.476 13.247 ( 5.171 5.171 -22.763) 23.909 15.870 ( -2.901 -2.901 -1.137) 4.258 16.209 ( -15.613 -15.613 -4.919) 22.621 16.787 ( -0.625 -0.625 -1.943) 2.134 16.800 ( -0.735 -0.735 -2.702) 2.895 18.504 ( 4.961 4.961 19.090) 20.338 18.618 ( -0.366 -0.366 18.689) 18.697 23.562 ( -0.024 -0.024 56.598) 56.598 23.653 ( -5.055 -5.055 58.621) 59.055 28.829 ( 4.682 4.682 0.894) 6.681 29.069 ( -5.503 -5.503 0.993) 7.845 29.301 ( 0.766 0.766 -2.027) 2.298 29.456 ( -5.239 -5.239 -1.470) 7.553 31.734 ( 1.194 1.194 -5.951) 6.186 31.753 ( 0.099 0.099 -8.287) 8.288 35.163 ( 18.279 18.279 -24.057) 35.312 35.473 ( 2.404 2.404 -21.243) 21.513 ======================= Grid point 193 (44/105) ======================= q-point: (-0.50 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.298 ( -10.377 13.923 -5.579) 18.239 3.298 ( 10.377 13.923 -5.579) 18.239 3.835 ( -14.421 2.821 -11.938) 18.932 3.835 ( 14.421 2.821 -11.938) 18.932 4.332 ( -10.381 -4.229 16.897) 20.277 4.332 ( 10.381 -4.229 16.897) 20.277 4.925 ( -1.025 5.830 3.553) 6.904 4.925 ( 1.025 5.830 3.553) 6.904 6.086 ( -3.569 2.373 11.433) 12.210 6.086 ( 3.569 2.373 11.433) 12.210 6.725 ( -4.876 6.855 20.104) 21.793 6.725 ( 4.876 6.855 20.104) 21.793 7.841 ( -8.030 9.423 -7.619) 14.537 7.841 ( 8.030 9.423 -7.619) 14.537 8.022 ( -1.927 -1.081 -1.841) 2.876 8.022 ( 1.927 -1.081 -1.841) 2.876 9.073 ( -6.802 7.774 -4.823) 11.400 9.073 ( 6.802 7.774 -4.823) 11.400 9.534 ( -3.252 -10.711 3.521) 11.735 9.534 ( 3.252 -10.711 3.521) 11.735 11.651 ( -8.534 -1.892 -3.905) 9.574 11.651 ( 8.534 -1.892 -3.905) 9.574 12.177 ( -9.840 6.701 -5.905) 13.289 12.177 ( 9.840 6.701 -5.905) 13.289 13.255 ( -4.087 8.517 -20.920) 22.954 13.255 ( 4.087 8.517 -20.920) 22.954 15.946 ( -10.117 -11.167 -2.788) 15.324 15.946 ( 10.117 -11.167 -2.788) 15.324 16.789 ( -0.507 -0.566 -2.481) 2.595 16.789 ( 0.507 -0.566 -2.481) 2.595 18.583 ( -3.101 2.383 19.205) 19.599 18.583 ( 3.101 2.383 19.205) 19.599 23.583 ( -2.277 -2.085 57.008) 57.092 23.583 ( 2.277 -2.085 57.008) 57.092 28.940 ( -6.709 0.580 1.167) 6.834 28.940 ( 6.709 0.580 1.167) 6.834 29.358 ( -4.470 -3.299 -1.723) 5.817 29.358 ( 4.470 -3.299 -1.723) 5.817 31.750 ( -0.509 0.344 -6.741) 6.769 31.750 ( 0.509 0.344 -6.741) 6.769 35.424 ( -8.062 10.284 -22.646) 26.146 35.424 ( 8.062 10.284 -22.646) 26.146 ======================= Grid point 206 (45/105) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.463 ( 0.000 0.000 -13.270) 13.270 3.463 ( 0.000 0.000 -13.270) 13.270 3.856 ( 0.000 0.000 -14.399) 14.399 3.856 ( 0.000 0.000 -14.399) 14.399 4.258 ( -0.000 -0.000 23.666) 23.666 4.258 ( 0.000 0.000 23.666) 23.666 4.978 ( 0.000 0.000 5.123) 5.123 4.978 ( 0.000 0.000 5.123) 5.123 6.102 ( 0.000 0.000 11.231) 11.231 6.102 ( 0.000 0.000 11.231) 11.231 6.815 ( -0.000 -0.000 23.117) 23.117 6.815 ( 0.000 0.000 23.117) 23.117 7.957 ( 0.000 0.000 -3.272) 3.272 7.957 ( 0.000 0.000 -3.272) 3.272 7.985 ( -0.000 -0.000 -8.029) 8.029 7.985 ( 0.000 0.000 -8.029) 8.029 9.191 ( 0.000 0.000 -5.385) 5.385 9.191 ( 0.000 0.000 -5.385) 5.385 9.395 ( 0.000 0.000 2.731) 2.731 9.395 ( 0.000 0.000 2.731) 2.731 11.623 ( -0.000 -0.000 -3.081) 3.081 11.623 ( 0.000 0.000 -3.081) 3.081 12.247 ( 0.000 0.000 -5.654) 5.654 12.247 ( 0.000 0.000 -5.654) 5.654 13.348 ( 0.000 0.000 -22.507) 22.507 13.348 ( 0.000 0.000 -22.507) 22.507 15.829 ( 0.000 0.000 -1.869) 1.869 15.829 ( 0.000 0.000 -1.869) 1.869 16.786 ( -0.000 -0.000 -2.711) 2.711 16.786 ( 0.000 0.000 -2.711) 2.711 18.606 ( 0.000 0.000 19.591) 19.591 18.606 ( 0.000 0.000 19.591) 19.591 23.563 ( -0.000 -0.000 56.496) 56.496 23.563 ( 0.000 0.000 56.496) 56.496 28.945 ( -0.000 -0.000 1.994) 1.994 28.945 ( 0.000 0.000 1.994) 1.994 29.323 ( 0.000 0.000 -2.274) 2.274 29.323 ( 0.000 0.000 -2.274) 2.274 31.753 ( 0.000 0.000 -6.424) 6.424 31.753 ( 0.000 0.000 -6.424) 6.424 35.530 ( 0.000 0.000 -22.852) 22.852 35.530 ( 0.000 0.000 -22.852) 22.852 ======================= Grid point 243 (46/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 0.000 0.000 13.870) 13.870 1.536 ( 0.000 -0.000 13.870) 13.870 1.910 ( 0.000 0.000 23.311) 23.311 3.353 ( 0.000 0.000 55.695) 55.695 3.418 ( -0.000 -0.000 5.881) 5.881 3.418 ( -0.000 0.000 5.881) 5.881 4.643 ( 0.000 -0.000 -20.863) 20.863 4.643 ( -0.000 0.000 -20.863) 20.863 5.085 ( 0.000 0.000 14.413) 14.413 6.087 ( 0.000 0.000 -13.460) 13.460 6.087 ( 0.000 0.000 -13.460) 13.460 6.528 ( 0.000 0.000 35.107) 35.107 7.673 ( 0.000 0.000 4.514) 4.514 7.673 ( -0.000 0.000 4.514) 4.514 7.961 ( 0.000 0.000 7.586) 7.586 8.130 ( -0.000 0.000 3.086) 3.086 8.130 ( 0.000 0.000 3.086) 3.086 8.151 ( 0.000 0.000 5.977) 5.977 10.346 ( 0.000 0.000 -3.311) 3.311 10.655 ( 0.000 -0.000 13.632) 13.632 10.655 ( 0.000 0.000 13.632) 13.632 11.308 ( 0.000 0.000 8.478) 8.478 11.308 ( 0.000 0.000 8.478) 8.478 11.910 ( 0.000 0.000 -19.838) 19.838 12.444 ( 0.000 0.000 -18.467) 18.467 12.820 ( 0.000 0.000 -3.412) 3.412 16.704 ( 0.000 0.000 -3.374) 3.374 16.704 ( 0.000 0.000 -3.374) 3.374 17.161 ( 0.000 0.000 -5.556) 5.556 17.161 ( 0.000 0.000 -5.556) 5.556 18.146 ( 0.000 0.000 14.969) 14.969 18.672 ( 0.000 0.000 9.661) 9.661 24.826 ( 0.000 0.000 59.399) 59.399 27.434 ( 0.000 0.000 22.181) 22.181 28.790 ( 0.000 0.000 -0.055) 0.055 29.347 ( 0.000 -0.000 -1.874) 1.874 29.347 ( -0.000 0.000 -1.874) 1.874 29.392 ( 0.000 0.000 -0.844) 0.844 29.392 ( 0.000 0.000 -0.844) 0.844 31.377 ( 0.000 0.000 -3.530) 3.530 32.259 ( 0.000 0.000 0.691) 0.691 35.264 ( 0.000 0.000 -12.347) 12.347 ======================= Grid point 244 (47/105) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 14.765 0.000 10.555) 18.150 2.065 ( 40.346 0.000 16.434) 43.565 2.089 ( 16.302 0.000 20.402) 26.115 3.403 ( -1.683 0.000 6.414) 6.631 3.433 ( 10.721 0.000 43.011) 44.327 3.894 ( 39.669 0.000 5.164) 40.004 4.576 ( -7.211 0.000 -20.674) 21.896 4.708 ( 7.078 0.000 -14.138) 15.811 5.062 ( -0.702 0.000 12.625) 12.645 6.033 ( -5.045 0.000 9.307) 10.586 6.119 ( 3.649 0.000 -12.388) 12.914 6.548 ( 6.073 0.000 15.768) 16.897 7.616 ( -6.267 0.000 4.496) 7.713 7.700 ( -9.663 0.000 8.485) 12.860 7.816 ( 9.005 0.000 5.678) 10.646 8.061 ( -2.922 0.000 2.848) 4.080 8.210 ( 2.283 0.000 5.590) 6.038 8.453 ( 17.514 0.000 -1.267) 17.560 10.364 ( 1.814 0.000 -1.876) 2.610 10.646 ( -0.996 0.000 13.234) 13.272 10.814 ( 13.419 0.000 4.691) 14.215 11.156 ( -11.940 0.000 3.876) 12.554 11.375 ( 6.822 0.000 7.352) 10.030 12.050 ( 11.358 0.000 -15.900) 19.540 12.443 ( 0.035 0.000 -17.844) 17.845 12.772 ( -4.939 0.000 -3.192) 5.881 16.587 ( -10.971 0.000 -2.982) 11.369 16.722 ( 1.859 0.000 -3.481) 3.946 17.056 ( -9.657 0.000 -5.090) 10.916 17.144 ( -1.735 0.000 -5.475) 5.744 18.232 ( 7.870 0.000 14.899) 16.850 18.719 ( 4.046 0.000 9.919) 10.712 24.817 ( -0.759 0.000 59.162) 59.167 26.692 ( -52.448 0.000 39.498) 65.657 28.774 ( -0.357 0.000 0.079) 0.366 29.324 ( -2.450 0.000 -1.618) 2.937 29.348 ( 0.153 0.000 -1.826) 1.832 29.391 ( -0.171 0.000 -0.874) 0.891 30.239 ( 58.619 0.000 -17.758) 61.250 31.411 ( 3.533 0.000 -3.803) 5.191 32.404 ( 16.543 0.000 -1.236) 16.589 35.222 ( -4.261 0.000 -12.781) 13.473 ======================= Grid point 245 (48/105) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 26.458 0.000 5.319) 26.987 2.456 ( 20.285 0.000 13.373) 24.297 2.714 ( 25.062 0.000 26.920) 36.780 3.350 ( -3.834 0.000 7.998) 8.869 3.646 ( 6.445 0.000 25.159) 25.972 4.351 ( -16.237 0.000 -19.809) 25.613 4.561 ( 20.550 0.000 -12.555) 24.081 4.907 ( 9.009 0.000 8.104) 12.117 5.240 ( 26.269 0.000 9.512) 27.938 6.015 ( 5.843 0.000 27.745) 28.353 6.243 ( 9.434 0.000 -9.623) 13.476 6.789 ( 17.305 0.000 0.784) 17.322 7.427 ( -13.011 0.000 3.288) 13.420 7.530 ( -6.422 0.000 8.156) 10.381 8.042 ( 0.850 0.000 2.390) 2.537 8.090 ( 17.312 0.000 2.328) 17.467 8.227 ( -0.444 0.000 5.455) 5.473 8.688 ( 7.031 0.000 -1.838) 7.267 10.409 ( 2.706 0.000 1.473) 3.081 10.617 ( -1.909 0.000 12.129) 12.278 10.838 ( -11.343 0.000 0.520) 11.354 11.118 ( 5.936 0.000 -8.140) 10.074 11.563 ( 12.346 0.000 4.760) 13.232 12.267 ( 10.264 0.000 -14.489) 17.756 12.460 ( 2.057 0.000 -16.784) 16.910 12.632 ( -9.480 0.000 -2.549) 9.817 16.356 ( -10.644 0.000 -2.674) 10.975 16.773 ( 3.382 0.000 -3.764) 5.061 16.830 ( -13.064 0.000 -5.030) 13.999 17.095 ( -3.211 0.000 -5.252) 6.155 18.406 ( 9.313 0.000 15.383) 17.982 18.788 ( 2.191 0.000 11.279) 11.489 24.808 ( 0.303 0.000 58.656) 58.657 25.812 ( -36.763 0.000 52.791) 64.330 28.782 ( 1.456 0.000 0.168) 1.465 29.248 ( -5.529 0.000 -0.807) 5.587 29.353 ( 0.308 0.000 -1.694) 1.721 29.386 ( -0.328 0.000 -0.966) 1.020 31.083 ( 25.739 0.000 -18.566) 31.736 31.509 ( 5.842 0.000 -5.987) 8.365 32.963 ( 40.259 0.000 -12.142) 42.050 35.100 ( -8.515 0.000 -14.329) 16.668 ======================= Grid point 246 (49/105) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 25.212 0.000 8.429) 26.583 2.847 ( 19.815 0.000 -0.115) 19.815 3.096 ( 16.479 0.000 28.572) 32.983 3.260 ( -4.439 0.000 9.488) 10.475 3.611 ( -8.468 0.000 20.506) 22.186 3.955 ( -24.296 0.000 -17.734) 30.080 4.794 ( 7.873 0.000 -9.289) 12.177 4.975 ( -0.679 0.000 5.524) 5.565 5.831 ( 26.784 0.000 12.571) 29.587 6.197 ( 7.943 0.000 25.642) 26.844 6.481 ( 14.850 0.000 -6.062) 16.039 7.134 ( -16.804 0.000 0.786) 16.822 7.143 ( 17.275 0.000 1.526) 17.342 7.457 ( -1.757 0.000 7.604) 7.805 8.081 ( 2.855 0.000 2.923) 4.085 8.198 ( -2.380 0.000 4.750) 5.313 8.442 ( 17.381 0.000 -2.994) 17.637 8.756 ( 0.527 0.000 -3.287) 3.329 10.464 ( 2.930 0.000 5.069) 5.855 10.574 ( -2.554 0.000 10.414) 10.723 10.680 ( -2.196 0.000 -0.457) 2.243 11.074 ( -10.597 0.000 -10.442) 14.877 11.834 ( 15.263 0.000 2.094) 15.406 12.412 ( -13.152 0.000 -1.498) 13.237 12.431 ( 6.549 0.000 -15.535) 16.859 12.509 ( 2.103 0.000 -16.844) 16.975 16.243 ( -0.260 0.000 -3.519) 3.529 16.570 ( -13.373 0.000 -5.114) 14.317 16.849 ( 4.337 0.000 -4.144) 5.999 17.023 ( -4.217 0.000 -4.928) 6.487 18.574 ( 7.940 0.000 15.760) 17.647 18.788 ( -2.271 0.000 13.408) 13.599 24.845 ( 3.917 0.000 58.188) 58.320 25.267 ( -20.618 0.000 56.954) 60.571 28.839 ( 4.615 0.000 0.319) 4.626 29.114 ( -7.961 0.000 -0.038) 7.961 29.360 ( 0.437 0.000 -1.507) 1.569 29.378 ( -0.447 0.000 -1.115) 1.202 31.381 ( 9.605 0.000 -10.150) 13.974 31.577 ( 0.263 0.000 -7.488) 7.493 33.786 ( 40.698 0.000 -20.147) 45.411 34.872 ( -15.947 0.000 -16.917) 23.248 ======================= Grid point 247 (50/105) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( -10.651 0.000 10.829) 15.190 2.965 ( 10.651 0.000 10.829) 15.190 3.386 ( -13.737 0.000 24.121) 27.759 3.386 ( 13.737 0.000 24.121) 27.759 3.452 ( -25.431 0.000 -11.939) 28.094 3.452 ( 25.431 0.000 -11.939) 28.094 4.915 ( -4.890 0.000 -1.153) 5.025 4.915 ( 4.890 0.000 -1.153) 5.025 6.186 ( -9.688 0.000 17.311) 19.837 6.186 ( 9.688 0.000 17.311) 19.837 6.798 ( -17.449 0.000 -2.434) 17.618 6.798 ( 17.449 0.000 -2.434) 17.618 7.390 ( -7.409 0.000 6.289) 9.719 7.390 ( 7.409 0.000 6.289) 9.719 8.142 ( -3.223 0.000 3.810) 4.990 8.142 ( 3.223 0.000 3.810) 4.990 8.693 ( -7.899 0.000 -5.238) 9.478 8.693 ( 7.899 0.000 -5.238) 9.478 10.521 ( -2.871 0.000 8.083) 8.578 10.521 ( 2.871 0.000 8.083) 8.578 10.803 ( -13.659 0.000 -4.962) 14.532 10.803 ( 13.659 0.000 -4.962) 14.532 12.134 ( -15.332 0.000 0.008) 15.332 12.134 ( 15.332 0.000 0.008) 15.332 12.514 ( -1.921 0.000 -16.678) 16.788 12.514 ( 1.921 0.000 -16.678) 16.788 16.340 ( -9.495 0.000 -4.645) 10.570 16.340 ( 9.495 0.000 -4.645) 10.570 16.936 ( -4.616 0.000 -4.548) 6.480 16.936 ( 4.616 0.000 -4.548) 6.480 18.708 ( -5.732 0.000 15.132) 16.181 18.708 ( 5.732 0.000 15.132) 16.181 24.977 ( -10.290 0.000 57.830) 58.738 24.977 ( 10.290 0.000 57.830) 58.738 28.959 ( -7.569 0.000 0.328) 7.576 28.959 ( 7.569 0.000 0.328) 7.576 29.369 ( -0.491 0.000 -1.304) 1.393 29.369 ( 0.491 0.000 -1.304) 1.393 31.523 ( -5.348 0.000 -7.702) 9.377 31.523 ( 5.348 0.000 -7.702) 9.377 34.454 ( -27.971 0.000 -19.673) 34.197 34.454 ( 27.971 0.000 -19.673) 34.197 ======================= Grid point 253 (51/105) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 13.107 13.107 4.959) 19.188 2.242 ( 22.916 22.916 22.532) 39.471 2.365 ( 23.000 23.000 18.078) 37.214 3.533 ( 14.868 14.868 24.647) 32.398 3.817 ( 15.445 15.445 17.552) 28.021 3.938 ( 19.550 19.550 -1.780) 27.705 4.624 ( 0.033 0.033 -11.855) 11.855 4.671 ( 1.369 1.369 -14.958) 15.083 5.053 ( 1.119 1.119 11.154) 11.266 5.994 ( -2.588 -2.588 18.567) 18.924 6.143 ( 2.547 2.547 -8.162) 8.921 6.592 ( 6.375 6.375 4.951) 10.285 7.519 ( -9.960 -9.960 8.921) 16.673 7.780 ( 1.245 1.245 6.914) 7.134 7.794 ( 6.492 6.492 2.267) 9.457 8.099 ( -1.269 -1.269 2.089) 2.754 8.149 ( 0.109 0.109 5.429) 5.431 8.609 ( 10.768 10.768 -1.493) 15.301 10.350 ( -1.562 -1.562 -0.314) 2.232 10.549 ( -5.573 -5.573 12.596) 14.858 11.031 ( 15.326 15.326 -1.322) 21.714 11.147 ( -3.167 -3.167 0.309) 4.490 11.362 ( 3.157 3.157 6.552) 7.928 12.158 ( 9.397 9.397 -13.970) 19.281 12.435 ( -0.671 -0.671 -16.992) 17.019 12.736 ( -3.608 -3.608 -3.318) 6.086 16.487 ( -9.894 -9.894 -2.736) 14.257 16.723 ( 0.771 0.771 -3.362) 3.534 17.022 ( -6.639 -6.639 -5.335) 10.799 17.057 ( -4.825 -4.825 -4.692) 8.281 18.309 ( 7.114 7.114 14.944) 18.015 18.765 ( 3.936 3.936 10.224) 11.641 24.807 ( -0.875 -0.875 58.945) 58.958 26.278 ( -34.383 -34.383 46.608) 67.355 28.711 ( -2.210 -2.210 1.566) 3.496 29.311 ( -1.556 -1.556 -1.854) 2.877 29.342 ( -0.586 -0.586 -1.296) 1.539 29.505 ( 3.708 3.708 -2.264) 5.711 30.643 ( 34.528 34.528 -22.564) 53.791 31.436 ( 2.723 2.723 -3.897) 5.479 32.577 ( 18.939 18.939 -4.437) 27.148 35.188 ( -3.393 -3.393 -13.241) 14.083 ======================= Grid point 254 (52/105) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 22.156 8.805 -2.338) 23.956 2.613 ( 16.615 13.643 24.443) 32.552 2.855 ( 21.766 17.365 18.622) 33.497 3.763 ( 0.900 34.242 2.578) 34.351 3.886 ( 5.641 23.775 21.860) 32.786 4.325 ( -5.937 -2.828 -15.109) 16.478 4.601 ( 9.401 4.329 -10.093) 14.456 4.842 ( 9.057 -6.200 7.341) 13.204 5.299 ( 28.346 7.513 9.930) 30.960 6.026 ( 7.683 1.987 27.870) 28.978 6.249 ( 9.214 0.676 -4.765) 10.395 6.806 ( 14.551 3.145 -4.464) 15.542 7.323 ( -9.440 -7.846 9.183) 15.330 7.665 ( -8.061 10.494 3.160) 13.605 8.053 ( 3.885 -1.868 1.756) 4.655 8.094 ( 13.564 2.664 1.126) 13.869 8.178 ( 1.115 -3.122 5.295) 6.247 8.767 ( 5.092 6.335 -1.477) 8.261 10.298 ( -3.993 -9.202 2.336) 10.299 10.449 ( -5.114 -11.681 10.861) 16.750 11.017 ( -5.607 13.948 -0.659) 15.047 11.307 ( 8.869 12.730 -9.535) 18.211 11.524 ( 11.459 -1.379 2.358) 11.780 12.349 ( 9.226 7.322 -13.168) 17.667 12.417 ( -1.660 -3.873 -13.605) 14.242 12.649 ( -4.449 1.502 -5.341) 7.112 16.273 ( -9.916 -8.257 -2.356) 13.117 16.754 ( 2.252 -1.303 -3.505) 4.365 16.802 ( -13.429 -3.362 -5.145) 14.769 16.999 ( -3.023 -8.612 -4.519) 10.184 18.470 ( 8.797 6.060 15.485) 18.813 18.833 ( 2.262 3.961 11.589) 12.454 24.795 ( 0.020 -1.251 58.490) 58.503 25.634 ( -29.207 -16.181 54.495) 63.911 28.718 ( 2.585 -3.399 1.596) 4.559 29.246 ( -5.387 0.108 -0.961) 5.473 29.339 ( 0.487 -1.808 -1.271) 2.264 29.504 ( -2.342 7.278 -2.246) 7.968 31.197 ( 18.795 10.424 -18.169) 28.143 31.515 ( 4.918 0.773 -5.507) 7.423 33.152 ( 38.484 19.219 -14.974) 45.548 35.091 ( -6.891 -0.893 -14.838) 16.385 ======================= Grid point 255 (53/105) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( 25.205 3.160 -6.197) 26.147 2.897 ( 12.400 5.781 19.401) 23.739 3.181 ( 12.765 14.715 12.512) 23.152 3.701 ( -5.458 28.817 1.853) 29.388 3.880 ( -5.876 26.677 19.515) 33.571 4.027 ( -18.082 12.737 -5.976) 22.911 4.780 ( 7.573 -1.042 -7.745) 10.882 4.935 ( 0.743 -3.677 6.730) 7.705 5.876 ( 24.945 4.978 12.539) 28.359 6.218 ( 7.601 2.704 24.035) 25.353 6.503 ( 15.940 2.240 -1.487) 16.165 7.009 ( -1.784 -5.452 -1.339) 5.891 7.236 ( 6.285 2.671 4.973) 8.447 7.522 ( -5.669 7.026 2.021) 9.251 8.080 ( 1.895 -0.528 3.055) 3.634 8.161 ( -1.467 -3.122 4.466) 5.643 8.462 ( 18.304 2.375 -3.629) 18.810 8.813 ( -0.235 5.026 -3.144) 5.933 10.215 ( -3.112 -15.770 4.181) 16.609 10.343 ( -5.949 -16.214 8.315) 19.168 10.984 ( 2.832 19.846 -0.495) 20.053 11.320 ( -7.047 17.895 -9.874) 21.619 11.779 ( 14.652 -4.621 0.344) 15.367 12.305 ( -9.884 -6.950 -6.084) 13.528 12.506 ( 6.348 6.648 -13.918) 16.680 12.608 ( -0.180 6.686 -12.389) 14.079 16.174 ( 0.508 -7.139 -3.229) 7.852 16.531 ( -13.997 -4.389 -5.225) 15.571 16.807 ( 3.018 -3.493 -3.743) 5.942 16.935 ( -3.477 -7.777 -4.191) 9.495 18.631 ( 7.672 5.392 15.869) 18.433 18.835 ( -2.048 4.364 13.627) 14.454 24.823 ( 3.291 -2.068 58.089) 58.219 25.186 ( -17.481 -7.641 57.273) 60.367 28.801 ( 5.914 -2.295 1.097) 6.438 29.109 ( -8.397 -0.175 0.035) 8.398 29.359 ( 1.495 -0.703 -1.346) 2.131 29.448 ( -3.015 4.838 -1.745) 5.962 31.427 ( 7.796 4.294 -10.263) 13.585 31.579 ( 0.787 0.272 -7.288) 7.335 33.916 ( 37.375 13.178 -20.891) 44.799 34.899 ( -13.805 2.855 -17.433) 22.420 ======================= Grid point 256 (54/105) ======================= q-point: (-0.50 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.033 ( -2.144 2.452 8.322) 8.936 3.033 ( 2.144 2.452 8.322) 8.936 3.453 ( -18.622 6.750 -7.393) 21.142 3.453 ( 18.622 6.750 -7.393) 21.142 3.815 ( -3.694 35.387 18.110) 39.923 3.815 ( 3.694 35.387 18.110) 39.923 4.895 ( -4.264 -1.763 0.296) 4.623 4.895 ( 4.264 -1.763 0.296) 4.623 6.205 ( -9.248 2.177 16.883) 19.373 6.205 ( 9.248 2.177 16.883) 19.373 6.808 ( -14.659 1.205 0.388) 14.713 6.808 ( 14.659 1.205 0.388) 14.713 7.416 ( -7.380 3.005 2.972) 8.505 7.416 ( 7.380 3.005 2.972) 8.505 8.123 ( -2.281 -1.836 3.847) 4.834 8.123 ( 2.281 -1.836 3.847) 4.834 8.733 ( -8.913 3.893 -5.384) 11.117 8.733 ( 8.913 3.893 -5.384) 11.117 10.231 ( -4.621 -18.586 5.832) 20.020 10.231 ( 4.621 -18.586 5.832) 20.020 11.123 ( -10.672 21.035 -3.828) 23.896 11.123 ( 10.672 21.035 -3.828) 23.896 12.064 ( -14.274 -5.719 -2.236) 15.538 12.064 ( 14.274 -5.719 -2.236) 15.538 12.591 ( -2.410 6.722 -14.578) 16.233 12.591 ( 2.410 6.722 -14.578) 16.233 16.287 ( -10.329 -5.792 -4.614) 12.709 16.287 ( 10.329 -5.792 -4.614) 12.709 16.869 ( -3.371 -5.862 -3.936) 7.824 16.869 ( 3.371 -5.862 -3.936) 7.824 18.760 ( -5.511 4.894 15.267) 16.953 18.760 ( 5.511 4.894 15.267) 16.953 24.937 ( -8.909 -3.824 57.833) 58.640 24.937 ( 8.909 -3.824 57.833) 58.640 28.942 ( -8.377 -1.059 0.643) 8.468 28.942 ( 8.377 -1.059 0.643) 8.468 29.396 ( -2.335 1.646 -1.436) 3.197 29.396 ( 2.335 1.646 -1.436) 3.197 31.543 ( -4.219 1.772 -7.794) 9.038 31.543 ( 4.219 1.772 -7.794) 9.038 34.527 ( -25.361 7.471 -20.126) 33.227 34.527 ( 25.361 7.471 -20.126) 33.227 ======================= Grid point 263 (55/105) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 14.845 14.845 -9.059) 22.865 2.819 ( 9.348 9.348 26.030) 29.195 3.255 ( 17.662 17.662 10.738) 27.189 4.129 ( -7.551 -7.551 -22.510) 24.915 4.358 ( 20.164 20.164 14.165) 31.840 4.433 ( 15.144 15.144 11.396) 24.260 4.713 ( 3.345 3.345 8.227) 9.490 4.734 ( 1.692 1.692 -1.749) 2.964 5.604 ( 23.674 23.674 11.087) 35.268 6.142 ( 10.709 10.709 27.269) 31.192 6.310 ( 7.572 7.572 1.903) 10.877 6.913 ( 5.496 5.496 -9.549) 12.313 7.193 ( -2.660 -2.660 9.926) 10.615 7.818 ( 0.434 0.434 1.646) 1.757 7.981 ( -1.049 -1.049 -2.995) 3.342 8.136 ( -0.925 -0.925 5.424) 5.579 8.241 ( 12.252 12.252 0.284) 17.329 8.874 ( 4.104 4.104 -1.386) 5.968 10.106 ( -10.154 -10.154 2.810) 14.632 10.233 ( -10.585 -10.585 9.736) 17.857 11.294 ( 10.301 10.301 -4.887) 15.366 11.385 ( 3.799 3.799 1.086) 5.481 11.643 ( 7.481 7.481 -10.723) 15.063 12.324 ( -5.450 -5.450 -9.351) 12.117 12.510 ( 8.336 8.336 -12.277) 17.020 12.688 ( 2.629 2.629 -9.551) 10.249 16.085 ( -9.250 -9.250 -1.614) 13.181 16.656 ( -12.332 -12.332 -5.516) 18.292 16.742 ( 0.001 0.001 -3.458) 3.458 16.854 ( -4.779 -4.779 -3.467) 7.595 18.611 ( 7.877 7.877 15.981) 19.481 18.906 ( 2.830 2.830 12.801) 13.412 24.772 ( -0.755 -0.755 58.150) 58.160 25.293 ( -17.042 -17.042 56.839) 61.738 28.707 ( 2.193 2.193 2.088) 3.738 29.260 ( -0.764 -0.764 -1.678) 1.996 29.270 ( -3.402 -3.402 0.215) 4.816 29.562 ( -1.272 -1.272 -2.512) 3.089 31.398 ( 8.589 8.589 -14.989) 19.293 31.546 ( 2.424 2.424 -5.181) 6.212 33.660 ( 31.236 31.236 -20.273) 48.605 35.064 ( -2.287 -2.287 -16.510) 16.824 ======================= Grid point 264 (56/105) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 19.514 7.016 -12.636) 24.283 2.997 ( 8.576 5.527 16.363) 19.283 3.465 ( 4.656 10.473 6.020) 12.946 3.871 ( -16.916 -2.551 -19.136) 25.668 4.480 ( 1.211 27.881 23.579) 36.535 4.594 ( 0.573 29.346 12.213) 31.791 4.777 ( 6.274 1.604 -2.404) 6.908 4.870 ( 4.366 -1.413 9.270) 10.344 6.032 ( 17.164 10.413 11.952) 23.364 6.330 ( 4.726 8.958 21.453) 23.723 6.589 ( 18.427 8.028 7.075) 21.309 6.937 ( -0.581 -1.331 2.554) 2.938 7.306 ( 11.223 6.168 -1.557) 12.901 7.691 ( -9.196 9.198 -3.458) 13.458 8.026 ( 2.895 -5.396 0.182) 6.126 8.111 ( -1.675 -1.987 4.067) 4.827 8.553 ( 17.603 7.563 -3.698) 19.513 8.916 ( -0.067 5.176 -2.904) 5.935 9.928 ( -7.098 -13.845 3.496) 15.946 10.037 ( -9.579 -14.966 7.360) 19.233 11.351 ( 3.654 16.413 -1.410) 16.874 11.589 ( 2.818 7.847 -8.289) 11.757 11.722 ( 8.213 0.421 -4.433) 9.342 12.193 ( -8.728 -3.836 -6.501) 11.540 12.652 ( 6.090 7.798 -13.039) 16.368 12.739 ( 1.838 6.669 -13.208) 14.911 15.990 ( 0.652 -10.440 -2.147) 10.679 16.378 ( -15.121 -11.675 -5.119) 19.777 16.749 ( 0.678 -2.030 -3.585) 4.175 16.794 ( -2.025 -5.415 -3.415) 6.714 18.756 ( 6.858 6.859 16.352) 19.013 18.924 ( -1.071 4.081 14.523) 15.123 24.779 ( 1.794 -2.089 57.883) 57.948 25.016 ( -11.373 -8.913 57.703) 59.484 28.792 ( 6.272 1.497 1.598) 6.643 29.118 ( -9.014 0.902 0.442) 9.070 29.313 ( 3.407 -3.976 -1.145) 5.360 29.491 ( -5.061 -1.007 -1.903) 5.500 31.516 ( 4.312 4.197 -10.021) 11.689 31.588 ( 1.188 0.724 -6.630) 6.775 34.262 ( 29.005 21.231 -22.433) 42.371 34.975 ( -7.884 4.401 -19.021) 21.056 ======================= Grid point 265 (57/105) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( -4.185 3.388 -0.929) 5.464 3.077 ( 4.185 3.388 -0.929) 5.464 3.565 ( -10.959 3.623 -6.785) 13.389 3.565 ( 10.959 3.623 -6.785) 13.389 4.539 ( -4.264 30.924 19.869) 37.003 4.539 ( 4.264 30.924 19.869) 37.003 4.876 ( -3.005 1.368 3.987) 5.177 4.876 ( 3.005 1.368 3.987) 5.177 6.276 ( -8.718 4.769 15.324) 18.264 6.276 ( 8.718 4.769 15.324) 18.264 6.872 ( -8.904 6.707 7.375) 13.366 6.872 ( 8.904 6.707 7.375) 13.366 7.514 ( -9.556 7.117 -4.152) 12.618 7.514 ( 9.556 7.117 -4.152) 12.618 8.074 ( -2.110 -3.357 2.368) 4.618 8.074 ( 2.110 -3.357 2.368) 4.618 8.832 ( -9.718 6.194 -5.101) 12.602 8.832 ( 9.718 6.194 -5.101) 12.602 9.892 ( -3.937 -16.283 5.187) 17.537 9.892 ( 3.937 -16.283 5.187) 17.537 11.477 ( -8.382 13.361 -4.534) 16.411 11.477 ( 8.382 13.361 -4.534) 16.411 11.977 ( -13.404 -1.458 -4.601) 14.246 11.977 ( 13.404 -1.458 -4.601) 14.246 12.736 ( -2.342 7.704 -13.984) 16.136 12.736 ( 2.342 7.704 -13.984) 16.136 16.113 ( -11.201 -11.665 -3.899) 16.635 16.113 ( 11.201 -11.665 -3.899) 16.635 16.766 ( -1.053 -3.898 -3.536) 5.367 16.766 ( 1.053 -3.898 -3.536) 5.367 18.868 ( -4.565 5.574 15.884) 17.442 18.868 ( 4.565 5.574 15.884) 17.442 24.851 ( -5.915 -4.475 57.794) 58.268 24.851 ( 5.915 -4.475 57.794) 58.268 28.940 ( -8.844 0.986 1.071) 8.963 28.940 ( 8.844 0.986 1.071) 8.963 29.393 ( -4.771 -2.338 -1.402) 5.495 29.393 ( 4.771 -2.338 -1.402) 5.495 31.579 ( -2.068 1.717 -7.681) 8.138 31.579 ( 2.068 1.717 -7.681) 8.138 34.726 ( -18.446 12.246 -21.393) 30.787 34.726 ( 18.446 12.246 -21.393) 30.787 ======================= Grid point 273 (58/105) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 11.839 11.839 -14.572) 22.196 3.117 ( 6.306 6.306 6.294) 10.916 3.560 ( 0.341 0.341 -1.510) 1.585 3.741 ( -9.788 -9.788 -19.083) 23.575 4.755 ( 4.517 4.517 30.146) 30.815 4.798 ( 1.631 1.631 14.956) 15.133 4.957 ( 7.266 7.266 6.579) 12.201 4.967 ( 8.670 8.670 7.841) 14.553 6.215 ( 7.873 7.873 11.972) 16.350 6.436 ( -0.953 -0.953 17.173) 17.226 6.848 ( 16.612 16.612 12.195) 26.470 7.011 ( 7.799 7.799 9.636) 14.646 7.477 ( 10.592 10.592 -7.422) 16.718 7.819 ( -0.306 -0.306 -5.504) 5.522 7.918 ( -1.414 -1.414 -3.317) 3.873 8.062 ( -3.242 -3.242 1.473) 4.816 8.754 ( 12.432 12.432 -4.016) 18.035 9.000 ( 2.942 2.942 -3.432) 5.393 9.687 ( -10.237 -10.237 2.899) 14.764 9.774 ( -12.037 -12.037 5.083) 17.765 11.513 ( 2.966 2.966 0.011) 4.194 11.693 ( -3.643 -3.643 -5.580) 7.594 11.805 ( 13.696 13.696 -6.705) 20.497 12.151 ( -2.315 -2.315 -7.223) 7.931 12.789 ( 6.064 6.064 -14.206) 16.593 12.849 ( 4.024 4.024 -15.633) 16.636 15.842 ( -3.348 -3.348 -1.614) 5.002 16.116 ( -14.043 -14.043 -4.167) 20.292 16.726 ( -0.610 -0.610 -3.804) 3.901 16.733 ( -1.404 -1.404 -3.739) 4.234 18.877 ( 5.365 5.365 16.840) 18.470 18.974 ( 0.833 0.833 15.783) 15.827 24.755 ( -0.141 -0.141 57.723) 57.724 24.867 ( -6.210 -6.210 57.777) 58.441 28.855 ( 4.860 4.860 1.651) 7.069 29.099 ( -4.589 -4.589 1.993) 6.789 29.258 ( 0.477 0.477 -2.116) 2.221 29.424 ( -5.160 -5.160 -1.659) 7.484 31.577 ( 2.149 2.149 -8.623) 9.143 31.605 ( 0.684 0.684 -6.496) 6.568 34.668 ( 19.065 19.065 -23.275) 35.618 35.032 ( 0.327 0.327 -21.148) 21.153 ======================= Grid point 274 (59/105) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.173 ( -3.304 6.065 -6.472) 9.465 3.173 ( 3.304 6.065 -6.472) 9.465 3.573 ( -4.598 -2.442 -12.201) 13.266 3.573 ( 4.598 -2.442 -12.201) 13.266 4.807 ( -1.166 3.037 26.949) 27.145 4.807 ( 1.166 3.037 26.949) 27.145 5.031 ( -0.643 9.035 6.710) 11.273 5.031 ( 0.643 9.035 6.710) 11.273 6.349 ( -6.305 2.125 14.028) 15.526 6.349 ( 6.305 2.125 14.028) 15.526 7.075 ( -4.292 12.059 12.869) 18.151 7.075 ( 4.292 12.059 12.869) 18.151 7.677 ( -9.718 9.012 -7.968) 15.464 7.677 ( 9.718 9.012 -7.968) 15.464 7.988 ( -4.395 -5.562 -1.380) 7.222 7.988 ( 4.395 -5.562 -1.380) 7.222 8.970 ( -7.556 7.768 -4.747) 11.831 8.970 ( 7.556 7.768 -4.747) 11.831 9.607 ( -3.387 -12.884 3.452) 13.762 9.607 ( 3.387 -12.884 3.452) 13.762 11.590 ( -5.351 0.216 -1.973) 5.707 11.590 ( 5.351 0.216 -1.973) 5.707 12.043 ( -9.338 6.184 -6.967) 13.190 12.043 ( 9.338 6.184 -6.967) 13.190 12.871 ( -1.890 5.763 -15.928) 17.043 12.871 ( 1.890 5.763 -15.928) 17.043 15.890 ( -8.060 -9.810 -2.694) 12.979 15.890 ( 8.060 -9.810 -2.694) 12.979 16.721 ( -0.120 -1.038 -3.961) 4.096 16.721 ( 0.120 -1.038 -3.961) 4.096 18.956 ( -2.637 3.208 16.694) 17.203 18.956 ( 2.637 3.208 16.694) 17.203 24.780 ( -2.833 -2.647 57.701) 57.831 24.780 ( 2.833 -2.647 57.701) 57.831 28.972 ( -7.026 1.941 1.908) 7.535 28.972 ( 7.026 1.941 1.908) 7.535 29.321 ( -4.923 -4.190 -1.805) 6.711 29.321 ( 4.923 -4.190 -1.805) 6.711 31.605 ( -0.751 0.946 -7.188) 7.289 31.605 ( 0.751 0.946 -7.188) 7.289 34.949 ( -9.457 9.445 -22.781) 26.412 34.949 ( 9.457 9.445 -22.781) 26.412 ======================= Grid point 287 (60/105) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.254 ( 0.000 0.000 -6.521) 6.521 3.254 ( 0.000 0.000 -6.521) 6.521 3.526 ( 0.000 0.000 -17.309) 17.309 3.526 ( 0.000 0.000 -17.309) 17.309 4.835 ( -0.000 -0.000 31.353) 31.353 4.835 ( 0.000 0.000 31.353) 31.353 5.108 ( 0.000 0.000 7.196) 7.196 5.108 ( 0.000 0.000 7.196) 7.196 6.366 ( 0.000 0.000 14.135) 14.135 6.366 ( 0.000 0.000 14.135) 14.135 7.213 ( 0.000 0.000 14.138) 14.138 7.213 ( 0.000 0.000 14.138) 14.138 7.808 ( -0.000 -0.000 -9.009) 9.009 7.808 ( -0.000 -0.000 -9.009) 9.009 7.891 ( 0.000 0.000 -2.475) 2.475 7.891 ( 0.000 0.000 -2.475) 2.475 9.075 ( 0.000 0.000 -5.397) 5.397 9.075 ( 0.000 0.000 -5.397) 5.397 9.452 ( 0.000 0.000 2.750) 2.750 9.452 ( 0.000 0.000 2.750) 2.750 11.581 ( -0.000 -0.000 -0.974) 0.974 11.581 ( -0.000 -0.000 -0.974) 0.974 12.114 ( 0.000 0.000 -7.097) 7.097 12.114 ( 0.000 0.000 -7.097) 7.097 12.932 ( 0.000 0.000 -17.358) 17.358 12.932 ( 0.000 0.000 -17.358) 17.358 15.787 ( 0.000 0.000 -2.133) 2.133 15.787 ( 0.000 0.000 -2.133) 2.133 16.713 ( -0.000 -0.000 -4.229) 4.229 16.713 ( 0.000 0.000 -4.229) 4.229 18.987 ( 0.000 0.000 17.054) 17.054 18.987 ( 0.000 0.000 17.054) 17.054 24.754 ( -0.000 -0.000 57.650) 57.650 24.754 ( 0.000 0.000 57.650) 57.650 28.996 ( -0.000 -0.000 2.892) 2.892 28.996 ( 0.000 0.000 2.892) 2.892 29.272 ( 0.000 0.000 -2.623) 2.623 29.272 ( 0.000 0.000 -2.623) 2.623 31.614 ( 0.000 0.000 -6.899) 6.899 31.614 ( 0.000 0.000 -6.899) 6.899 35.047 ( 0.000 0.000 -23.363) 23.363 35.047 ( 0.000 0.000 -23.363) 23.363 ======================= Grid point 324 (61/105) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( -0.000 0.000 4.835) 4.835 1.722 ( 0.000 -0.000 4.835) 4.835 2.325 ( 0.000 0.000 17.042) 17.042 3.440 ( 0.000 -0.000 -5.058) 5.058 3.440 ( 0.000 0.000 -5.058) 5.058 4.345 ( 0.000 -0.000 -6.695) 6.695 4.345 ( -0.000 0.000 -6.695) 6.695 4.370 ( 0.000 0.000 42.786) 42.786 5.369 ( 0.000 0.000 12.850) 12.850 5.810 ( -0.000 0.000 -12.908) 12.908 5.810 ( 0.000 0.000 -12.908) 12.908 7.164 ( 0.000 0.000 26.303) 26.303 7.795 ( 0.000 0.000 6.928) 6.928 7.795 ( 0.000 0.000 6.928) 6.928 8.134 ( 0.000 0.000 8.975) 8.975 8.172 ( 0.000 0.000 0.876) 0.876 8.172 ( 0.000 0.000 0.876) 0.876 8.268 ( 0.000 0.000 5.242) 5.242 10.280 ( 0.000 0.000 -2.988) 2.988 10.906 ( 0.000 0.000 10.607) 10.607 10.906 ( -0.000 -0.000 10.607) 10.607 11.468 ( 0.000 0.000 6.893) 6.893 11.468 ( 0.000 0.000 6.893) 6.893 11.534 ( 0.000 0.000 -16.426) 16.426 12.098 ( 0.000 0.000 -15.000) 15.000 12.753 ( 0.000 0.000 -3.050) 3.050 16.636 ( 0.000 0.000 -3.089) 3.089 16.636 ( 0.000 0.000 -3.089) 3.089 17.053 ( 0.000 0.000 -4.746) 4.746 17.053 ( -0.000 -0.000 -4.746) 4.746 18.416 ( -0.000 -0.000 11.167) 11.167 18.852 ( 0.000 0.000 7.605) 7.605 25.921 ( 0.000 0.000 46.305) 46.305 27.863 ( 0.000 0.000 19.023) 19.023 28.794 ( 0.000 0.000 0.405) 0.405 29.315 ( 0.000 0.000 -1.171) 1.171 29.315 ( 0.000 0.000 -1.171) 1.171 29.376 ( 0.000 -0.000 -0.741) 0.741 29.376 ( 0.000 0.000 -0.741) 0.741 31.309 ( 0.000 0.000 -2.978) 2.978 32.284 ( 0.000 0.000 1.599) 1.599 35.020 ( 0.000 0.000 -11.054) 11.054 ======================= Grid point 325 (62/105) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 9.222 0.000 2.510) 9.558 2.297 ( 46.772 0.000 6.684) 47.247 2.459 ( 12.338 0.000 15.472) 19.789 3.430 ( -1.072 0.000 -5.162) 5.272 3.764 ( 27.407 0.000 -9.935) 29.152 4.188 ( -5.731 0.000 19.881) 20.690 4.278 ( -7.155 0.000 -6.760) 9.844 4.733 ( 27.365 0.000 18.627) 33.103 5.305 ( -4.333 0.000 10.498) 11.358 5.870 ( 6.447 0.000 -11.291) 13.002 5.961 ( 14.473 0.000 -8.589) 16.830 7.054 ( -7.726 0.000 25.780) 26.913 7.739 ( -6.615 0.000 7.078) 9.688 7.875 ( -4.933 0.000 8.600) 9.914 7.965 ( 4.691 0.000 8.091) 9.353 8.101 ( -3.693 0.000 0.839) 3.787 8.315 ( 2.218 0.000 4.642) 5.145 8.429 ( 13.722 0.000 -1.336) 13.787 10.321 ( 4.078 0.000 -2.146) 4.608 10.889 ( -1.762 0.000 10.266) 10.416 10.941 ( 2.356 0.000 6.504) 6.917 11.173 ( -15.570 0.000 -2.771) 15.815 11.517 ( 5.124 0.000 6.307) 8.126 11.808 ( 14.005 0.000 -6.985) 15.650 12.112 ( 1.520 0.000 -14.074) 14.156 12.710 ( -4.436 0.000 -2.801) 5.247 16.526 ( -10.428 0.000 -2.863) 10.813 16.653 ( 1.654 0.000 -3.178) 3.583 16.957 ( -9.244 0.000 -4.423) 10.248 17.038 ( -1.593 0.000 -4.691) 4.955 18.501 ( 8.007 0.000 11.138) 13.718 18.902 ( 4.591 0.000 7.742) 9.001 25.907 ( -1.229 0.000 46.080) 46.096 27.364 ( -36.918 0.000 26.766) 45.600 28.783 ( -0.179 0.000 0.723) 0.745 29.301 ( -1.674 0.000 -0.713) 1.819 29.317 ( 0.225 0.000 -1.153) 1.175 29.374 ( -0.231 0.000 -0.763) 0.797 29.989 ( 46.195 0.000 -8.023) 46.886 31.338 ( 2.831 0.000 -3.188) 4.263 32.397 ( 12.334 0.000 0.317) 12.338 34.971 ( -5.014 0.000 -11.288) 12.351 ======================= Grid point 326 (63/105) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 20.580 0.000 -3.189) 20.826 2.734 ( 14.712 0.000 12.550) 19.338 3.132 ( 34.802 0.000 13.424) 37.301 3.395 ( -2.693 0.000 -5.644) 6.253 4.061 ( -15.250 0.000 -6.142) 16.441 4.094 ( -4.033 0.000 14.926) 15.462 4.260 ( 20.801 0.000 -9.242) 22.762 5.152 ( -0.096 0.000 10.887) 10.887 5.497 ( 36.594 0.000 15.786) 39.854 6.065 ( 13.734 0.000 -7.359) 15.581 6.351 ( 25.092 0.000 1.371) 25.129 6.962 ( -0.944 0.000 19.064) 19.088 7.524 ( -15.136 0.000 5.663) 16.160 7.701 ( -8.254 0.000 8.461) 11.820 8.081 ( 1.365 0.000 1.290) 1.878 8.182 ( 12.983 0.000 5.926) 14.272 8.327 ( -0.985 0.000 4.259) 4.371 8.638 ( 7.178 0.000 -3.092) 7.816 10.424 ( 6.143 0.000 0.087) 6.144 10.838 ( -11.815 0.000 -0.686) 11.835 10.839 ( -3.354 0.000 9.284) 9.871 11.028 ( -1.341 0.000 -2.153) 2.537 11.663 ( 9.769 0.000 4.700) 10.840 12.032 ( 9.179 0.000 -8.240) 12.335 12.157 ( 3.049 0.000 -12.513) 12.879 12.584 ( -8.513 0.000 -2.079) 8.763 16.301 ( -10.796 0.000 -2.599) 11.104 16.698 ( 3.043 0.000 -3.414) 4.573 16.732 ( -13.282 0.000 -4.401) 13.992 16.993 ( -2.956 0.000 -4.539) 5.417 18.684 ( 9.939 0.000 11.505) 15.204 18.993 ( 3.882 0.000 8.573) 9.411 25.887 ( -0.375 0.000 45.525) 45.527 26.713 ( -28.693 0.000 35.688) 45.793 28.796 ( 1.733 0.000 1.034) 2.018 29.243 ( -4.482 0.000 0.250) 4.489 29.323 ( 0.431 0.000 -1.106) 1.187 29.367 ( -0.437 0.000 -0.822) 0.931 30.781 ( 31.723 0.000 -10.954) 33.561 31.406 ( 3.655 0.000 -4.257) 5.610 32.794 ( 29.114 0.000 -5.342) 29.600 34.825 ( -10.294 0.000 -12.156) 15.929 ======================= Grid point 327 (64/105) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 25.549 0.000 -9.371) 27.213 2.990 ( 10.858 0.000 9.301) 14.297 3.323 ( -4.498 0.000 -6.860) 8.203 3.609 ( 16.429 0.000 19.806) 25.733 3.705 ( -20.746 0.000 -2.303) 20.874 3.993 ( -6.456 0.000 17.258) 18.426 4.606 ( 15.741 0.000 -8.008) 17.661 5.064 ( -7.352 0.000 2.612) 7.802 6.184 ( 29.583 0.000 20.270) 35.862 6.388 ( 19.188 0.000 -3.003) 19.422 6.736 ( 5.502 0.000 24.501) 25.111 7.086 ( 17.599 0.000 -5.077) 18.317 7.182 ( -19.709 0.000 3.412) 20.002 7.583 ( -4.608 0.000 4.530) 6.462 8.133 ( 3.670 0.000 2.131) 4.244 8.284 ( -3.223 0.000 3.625) 4.850 8.435 ( 12.464 0.000 1.705) 12.580 8.700 ( -0.498 0.000 -2.385) 2.437 10.546 ( 6.296 0.000 2.922) 6.941 10.676 ( -3.181 0.000 -0.085) 3.182 10.761 ( -4.639 0.000 7.715) 9.003 10.936 ( -8.658 0.000 -3.849) 9.475 11.884 ( 12.804 0.000 2.606) 13.066 12.166 ( 4.798 0.000 -10.266) 11.332 12.212 ( 2.018 0.000 -12.080) 12.247 12.387 ( -11.731 0.000 -0.928) 11.767 16.174 ( -1.427 0.000 -3.144) 3.452 16.469 ( -13.276 0.000 -4.551) 14.034 16.767 ( 3.950 0.000 -3.721) 5.427 16.927 ( -3.888 0.000 -4.312) 5.806 18.860 ( 7.953 0.000 11.867) 14.286 19.030 ( -0.275 0.000 10.090) 10.093 25.909 ( 3.058 0.000 44.685) 44.789 26.271 ( -17.452 0.000 40.739) 44.319 28.858 ( 4.857 0.000 1.393) 5.053 29.127 ( -7.264 0.000 1.168) 7.357 29.333 ( 0.583 0.000 -1.043) 1.195 29.357 ( -0.585 0.000 -0.897) 1.072 31.203 ( 14.065 0.000 -6.903) 15.668 31.448 ( -0.039 0.000 -5.212) 5.213 33.456 ( 36.405 0.000 -12.404) 38.460 34.556 ( -18.239 0.000 -13.603) 22.752 ======================= Grid point 328 (65/105) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.994 ( -15.574 0.000 -10.490) 18.777 2.994 ( 15.574 0.000 -10.490) 18.777 3.348 ( -12.156 0.000 4.661) 13.019 3.348 ( 12.156 0.000 4.661) 13.019 3.843 ( -9.239 0.000 19.837) 21.883 3.843 ( 9.239 0.000 19.837) 21.883 4.875 ( -12.049 0.000 -2.767) 12.362 4.875 ( 12.049 0.000 -2.767) 12.362 6.609 ( -14.960 0.000 22.715) 27.199 6.609 ( 14.960 0.000 22.715) 27.199 6.783 ( -21.120 0.000 0.632) 21.129 6.783 ( 21.120 0.000 0.632) 21.129 7.435 ( -13.191 0.000 -1.628) 13.291 7.435 ( 13.191 0.000 -1.628) 13.291 8.211 ( -4.120 0.000 2.889) 5.032 8.211 ( 4.120 0.000 2.889) 5.032 8.628 ( -6.958 0.000 -1.394) 7.097 8.628 ( 6.958 0.000 -1.394) 7.097 10.662 ( -5.624 0.000 5.577) 7.920 10.662 ( 5.624 0.000 5.577) 7.920 10.742 ( -9.008 0.000 -1.386) 9.114 10.742 ( 9.008 0.000 -1.386) 9.114 12.141 ( -13.398 0.000 0.641) 13.413 12.141 ( 13.398 0.000 0.641) 13.413 12.222 ( -1.096 0.000 -11.720) 11.771 12.222 ( 1.096 0.000 -11.720) 11.771 16.249 ( -8.583 0.000 -4.117) 9.519 16.249 ( 8.583 0.000 -4.117) 9.519 16.847 ( -4.242 0.000 -4.033) 5.853 16.847 ( 4.242 0.000 -4.033) 5.853 18.982 ( -4.545 0.000 11.425) 12.296 18.982 ( 4.545 0.000 11.425) 12.296 26.021 ( -8.912 0.000 43.293) 44.201 26.021 ( 8.912 0.000 43.293) 44.201 28.980 ( -7.455 0.000 1.548) 7.614 28.980 ( 7.455 0.000 1.548) 7.614 29.345 ( -0.640 0.000 -0.973) 1.165 29.345 ( 0.640 0.000 -0.973) 1.165 31.390 ( -6.111 0.000 -5.245) 8.053 31.390 ( 6.111 0.000 -5.245) 8.053 34.102 ( -29.001 0.000 -14.536) 32.440 34.102 ( 29.001 0.000 -14.536) 32.440 ======================= Grid point 334 (66/105) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 6.625 6.625 -1.288) 9.457 2.595 ( 32.858 32.858 11.856) 47.957 2.695 ( 19.666 19.666 13.886) 31.085 3.714 ( 13.014 13.014 -1.902) 18.503 3.716 ( 6.386 6.386 -16.964) 19.218 4.092 ( -2.752 -2.752 2.720) 4.748 4.594 ( 15.060 15.060 6.338) 22.222 4.740 ( 10.226 10.226 22.666) 26.886 5.260 ( -2.113 -2.113 8.537) 9.045 5.982 ( 7.250 7.250 -6.926) 12.373 6.020 ( 10.175 10.175 -8.395) 16.660 6.981 ( -5.316 -5.316 25.097) 26.198 7.718 ( -8.282 -8.282 10.064) 15.442 7.872 ( 3.319 3.319 4.740) 6.671 7.940 ( -0.106 -0.106 8.298) 8.300 8.128 ( -0.994 -0.994 0.786) 1.611 8.250 ( 0.353 0.353 4.049) 4.079 8.575 ( 9.350 9.350 -1.814) 13.347 10.331 ( 0.647 0.647 -1.336) 1.620 10.780 ( -6.587 -6.587 9.747) 13.482 11.067 ( 7.495 7.495 3.343) 11.114 11.107 ( -6.185 -6.185 -4.287) 9.741 11.492 ( 1.209 1.209 5.804) 6.051 11.951 ( 10.791 10.791 -6.070) 16.424 12.121 ( 0.985 0.985 -13.211) 13.284 12.675 ( -3.521 -3.521 -2.621) 5.628 16.429 ( -9.386 -9.386 -2.766) 13.559 16.657 ( 0.797 0.797 -3.013) 3.217 16.922 ( -6.523 -6.523 -4.272) 10.166 16.961 ( -4.323 -4.323 -4.472) 7.574 18.578 ( 7.287 7.287 11.115) 15.158 18.952 ( 4.472 4.472 7.853) 10.083 25.893 ( -1.269 -1.269 45.903) 45.938 27.065 ( -25.378 -25.378 30.981) 47.412 28.745 ( -1.355 -1.355 1.689) 2.555 29.280 ( -1.479 -1.479 -1.146) 2.385 29.326 ( 0.118 0.118 -0.314) 0.356 29.463 ( 3.022 3.022 -1.819) 4.645 30.312 ( 30.099 30.099 -10.983) 43.960 31.361 ( 2.292 2.292 -3.317) 4.638 32.523 ( 13.545 13.545 -1.309) 19.200 34.930 ( -4.173 -4.173 -11.526) 12.949 ======================= Grid point 335 (67/105) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 15.236 2.041 -7.039) 16.907 3.008 ( 15.604 25.596 14.340) 33.231 3.258 ( 23.480 9.206 19.173) 31.681 3.626 ( -5.740 14.234 -15.508) 21.818 4.018 ( 4.045 10.396 0.181) 11.157 4.187 ( 13.808 3.641 -10.562) 17.761 4.561 ( -4.716 26.684 13.604) 30.320 5.091 ( 3.120 -4.994 11.698) 13.097 5.532 ( 36.644 4.888 13.072) 39.211 6.142 ( 11.609 7.557 -4.653) 14.613 6.371 ( 23.857 2.852 0.325) 24.029 6.916 ( -1.022 -3.195 19.182) 19.473 7.519 ( -11.276 -3.306 9.271) 14.968 7.734 ( -10.931 5.377 3.592) 12.700 8.089 ( 4.883 -6.210 1.917) 8.129 8.148 ( 7.690 3.100 3.323) 8.933 8.289 ( 2.668 -2.202 5.437) 6.445 8.720 ( 4.907 6.444 -3.031) 8.648 10.324 ( -1.807 -8.567 0.358) 8.763 10.645 ( -7.449 -11.693 8.193) 16.104 10.983 ( -4.252 9.966 -2.783) 11.187 11.193 ( 3.915 11.176 -2.432) 12.089 11.591 ( 8.250 -4.719 3.430) 10.104 12.136 ( 4.833 4.704 -8.996) 11.243 12.156 ( 5.220 3.398 -9.331) 11.219 12.579 ( -6.225 -0.520 -2.352) 6.674 16.224 ( -9.931 -7.632 -2.400) 12.753 16.685 ( 1.937 -1.006 -3.162) 3.842 16.704 ( -13.562 -3.362 -4.263) 14.608 16.908 ( -2.713 -7.720 -4.200) 9.197 18.747 ( 9.381 6.144 11.421) 16.006 19.040 ( 3.868 4.382 8.605) 10.402 25.871 ( -0.546 -1.466 45.462) 45.489 26.571 ( -23.350 -13.031 37.325) 45.915 28.756 ( 2.343 -2.149 1.938) 3.723 29.234 ( -3.936 -0.459 -0.324) 3.976 29.324 ( 0.103 -0.647 -0.240) 0.697 29.463 ( -1.902 6.159 -1.780) 6.687 30.893 ( 25.208 10.861 -11.407) 29.724 31.417 ( 3.017 1.106 -4.163) 5.259 32.937 ( 28.957 14.701 -7.042) 33.230 34.808 ( -8.701 -1.735 -12.406) 15.252 ======================= Grid point 336 (68/105) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 22.884 -2.694 -11.725) 25.854 3.213 ( 1.866 13.351 7.324) 15.342 3.465 ( -3.805 9.779 -5.603) 11.895 3.492 ( -0.287 -0.558 9.467) 9.488 4.097 ( 4.297 31.903 6.719) 32.885 4.271 ( -4.591 25.632 14.244) 29.681 4.644 ( 12.698 5.649 -2.958) 14.209 5.053 ( -5.470 0.038 3.638) 6.569 6.203 ( 27.724 2.338 17.852) 33.057 6.441 ( 18.738 5.670 -0.349) 19.580 6.767 ( 5.622 3.239 23.681) 24.554 6.959 ( 8.197 -6.980 -2.841) 11.134 7.299 ( -8.353 5.763 1.434) 10.249 7.562 ( -6.183 -0.941 2.036) 6.578 8.141 ( 2.734 -1.032 2.663) 3.954 8.236 ( -0.556 -3.660 2.335) 4.377 8.447 ( 12.580 1.713 2.111) 12.871 8.752 ( -1.577 4.877 -2.835) 5.857 10.279 ( -1.256 -16.079 2.134) 16.268 10.489 ( -8.742 -16.432 5.924) 19.533 10.974 ( 3.185 17.768 -0.638) 18.063 11.194 ( -3.723 16.020 -3.074) 16.732 11.786 ( 11.373 -7.203 0.174) 13.463 12.138 ( -3.204 -5.132 -9.064) 10.898 12.283 ( 5.395 8.604 -7.821) 12.818 12.455 ( -5.809 5.199 -3.673) 8.618 16.111 ( -0.744 -6.423 -2.866) 7.073 16.431 ( -13.862 -4.236 -4.386) 15.144 16.732 ( 2.755 -3.038 -3.433) 5.348 16.850 ( -3.171 -6.894 -3.927) 8.544 18.916 ( 7.667 5.392 11.725) 15.011 19.079 ( -0.157 4.570 10.019) 11.013 25.887 ( 2.569 -2.058 44.763) 44.884 26.200 ( -14.979 -6.620 41.388) 44.511 28.833 ( 5.598 -1.534 1.829) 6.086 29.121 ( -7.455 -0.238 0.983) 7.524 29.338 ( 1.280 -0.260 -0.717) 1.490 29.416 ( -2.563 4.204 -1.368) 5.110 31.242 ( 12.143 3.814 -7.404) 14.725 31.453 ( 0.080 0.498 -5.182) 5.207 33.571 ( 34.023 11.608 -13.104) 38.263 34.575 ( -16.085 1.996 -13.861) 21.326 ======================= Grid point 337 (69/105) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.967 ( -21.537 -3.370 -12.588) 25.173 2.967 ( 21.537 -3.370 -12.588) 25.173 3.476 ( -2.901 9.541 8.470) 13.084 3.476 ( 2.901 9.541 8.470) 13.084 4.175 ( -4.288 32.339 15.804) 36.248 4.175 ( 4.288 32.339 15.804) 36.248 4.890 ( -11.184 2.369 -1.049) 11.480 4.890 ( 11.184 2.369 -1.049) 11.480 6.598 ( -13.766 -0.672 19.305) 23.720 6.598 ( 13.766 -0.672 19.305) 23.720 6.836 ( -16.274 5.301 3.552) 17.480 6.836 ( 16.274 5.301 3.552) 17.480 7.420 ( -10.897 -1.108 -2.646) 11.269 7.420 ( 10.897 -1.108 -2.646) 11.269 8.198 ( -2.841 -1.962 3.074) 4.622 8.198 ( 2.841 -1.962 3.074) 4.622 8.658 ( -8.191 3.380 -1.945) 9.072 8.658 ( 8.191 3.380 -1.945) 9.072 10.330 ( -6.528 -18.542 3.856) 20.032 10.330 ( 6.528 -18.542 3.856) 20.032 11.080 ( -6.848 18.939 -0.720) 20.152 11.080 ( 6.848 18.939 -0.720) 20.152 12.002 ( -10.148 -7.995 -3.923) 13.501 12.002 ( 10.148 -7.995 -3.923) 13.501 12.367 ( -3.811 8.717 -7.132) 11.890 12.367 ( 3.811 8.717 -7.132) 11.890 16.199 ( -9.249 -5.362 -3.895) 11.378 16.199 ( 9.249 -5.362 -3.895) 11.378 16.789 ( -3.130 -5.170 -3.681) 7.076 16.789 ( 3.130 -5.170 -3.681) 7.076 19.034 ( -4.372 4.929 11.285) 13.068 19.034 ( 4.372 4.929 11.285) 13.068 25.984 ( -7.767 -3.500 43.563) 44.388 25.984 ( 7.767 -3.500 43.563) 44.388 28.966 ( -7.944 -0.790 1.619) 8.146 28.966 ( 7.944 -0.790 1.619) 8.146 29.371 ( -2.078 1.583 -1.026) 2.806 29.371 ( 2.078 1.583 -1.026) 2.806 31.405 ( -5.240 1.406 -5.577) 7.781 31.405 ( 5.240 1.406 -5.577) 7.781 34.167 ( -26.464 6.623 -14.832) 31.051 34.167 ( 26.464 6.623 -14.832) 31.051 ======================= Grid point 344 (70/105) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 9.658 9.658 -11.797) 18.048 3.335 ( 2.282 2.282 23.567) 23.786 3.463 ( 13.499 13.499 8.487) 20.892 3.683 ( -5.575 -5.575 -19.575) 21.103 4.371 ( 15.591 15.591 -8.535) 23.643 4.459 ( 25.078 25.078 0.307) 35.466 4.899 ( 0.906 0.906 9.420) 9.506 5.112 ( 8.519 8.519 24.358) 27.174 5.808 ( 25.633 25.633 8.876) 37.322 6.335 ( 12.112 12.112 0.487) 17.136 6.526 ( 15.106 15.106 -0.869) 21.381 6.879 ( -0.840 -0.840 16.904) 16.945 7.412 ( -5.885 -5.885 10.632) 13.502 7.865 ( -3.459 -3.459 2.683) 5.579 7.887 ( -2.197 -2.197 -5.644) 6.443 8.240 ( -1.764 -1.764 4.269) 4.944 8.300 ( 9.638 9.638 4.804) 14.452 8.830 ( 4.156 4.156 -2.712) 6.474 10.140 ( -9.801 -9.801 0.538) 13.871 10.413 ( -12.392 -12.392 7.647) 19.120 11.187 ( 9.661 9.661 -5.296) 14.653 11.364 ( 6.249 6.249 -2.530) 9.193 11.560 ( 2.262 2.262 0.776) 3.292 12.122 ( -1.906 -1.906 -9.293) 9.676 12.316 ( 7.985 7.985 -6.676) 13.118 12.566 ( -0.757 -0.757 -3.497) 3.657 16.048 ( -8.823 -8.823 -1.828) 12.612 16.559 ( -12.144 -12.144 -3.971) 17.628 16.673 ( -0.185 -0.185 -3.128) 3.139 16.776 ( -4.494 -4.494 -3.893) 7.453 18.894 ( 8.287 8.287 11.516) 16.431 19.131 ( 4.138 4.138 9.126) 10.842 25.843 ( -1.063 -1.063 45.290) 45.315 26.290 ( -14.370 -14.370 40.379) 45.205 28.753 ( 2.025 2.025 2.323) 3.687 29.231 ( -0.835 -0.835 -1.147) 1.647 29.285 ( -2.539 -2.539 1.198) 3.785 29.515 ( -0.903 -0.903 -2.020) 2.390 31.136 ( 12.417 12.417 -10.425) 20.422 31.446 ( 1.667 1.667 -4.426) 5.014 33.343 ( 26.179 26.179 -11.338) 38.720 34.755 ( -4.148 -4.148 -13.328) 14.562 ======================= Grid point 345 (71/105) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.522 ( 19.090 4.107 -14.197) 24.142 3.266 ( -11.552 -1.168 3.708) 12.189 3.524 ( -2.128 -3.647 -5.585) 7.002 3.619 ( -0.636 3.927 5.809) 7.040 4.679 ( 14.257 14.356 -2.534) 20.390 4.784 ( 8.122 32.507 8.986) 34.690 4.915 ( 3.450 16.738 10.892) 20.266 5.160 ( -2.932 13.476 17.567) 22.334 6.294 ( 19.823 7.458 13.044) 24.874 6.636 ( 17.284 15.443 4.371) 23.586 6.830 ( -3.905 -0.023 16.831) 17.279 6.904 ( 18.043 4.597 -1.185) 18.657 7.349 ( -0.266 0.843 4.357) 4.446 7.610 ( -12.575 6.098 -4.258) 14.610 8.016 ( 6.320 -10.584 -1.461) 12.414 8.182 ( -3.419 -3.634 2.390) 5.532 8.534 ( 13.136 7.568 1.799) 15.267 8.861 ( -1.339 5.753 -2.231) 6.314 9.980 ( -5.425 -14.707 1.592) 15.756 10.172 ( -12.140 -16.291 5.654) 21.089 11.319 ( 4.917 17.294 -2.001) 18.090 11.454 ( 1.366 9.788 -4.428) 10.830 11.669 ( 9.450 -4.174 -1.326) 10.416 12.051 ( -6.033 -3.212 -6.890) 9.705 12.444 ( 5.175 7.442 -7.414) 11.711 12.551 ( -0.955 4.323 -5.804) 7.300 15.947 ( -0.499 -9.359 -2.012) 9.586 16.287 ( -14.557 -10.898 -3.763) 18.570 16.676 ( 0.495 -2.292 -3.386) 4.119 16.719 ( -1.967 -5.430 -3.701) 6.860 19.044 ( 6.841 7.189 11.666) 15.316 19.178 ( 0.488 4.955 10.237) 11.384 25.843 ( 1.373 -2.091 44.923) 44.993 26.051 ( -10.017 -7.882 42.743) 44.603 28.830 ( 5.780 1.532 2.044) 6.320 29.132 ( -7.918 1.501 0.824) 8.101 29.298 ( 2.791 -4.074 -0.270) 4.946 29.455 ( -4.411 -0.814 -1.534) 4.740 31.332 ( 7.683 4.909 -7.677) 11.919 31.467 ( 0.126 0.885 -5.195) 5.272 33.879 ( 27.410 19.178 -14.976) 36.652 34.625 ( -10.074 2.615 -14.810) 18.101 ======================= Grid point 346 (72/105) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( -21.108 0.248 -12.344) 24.454 2.923 ( 21.108 0.248 -12.344) 24.454 3.560 ( -4.102 -1.936 5.121) 6.841 3.560 ( 4.102 -1.936 5.121) 6.841 4.839 ( -1.873 25.512 6.942) 26.506 4.839 ( 1.873 25.513 6.942) 26.506 5.039 ( -8.362 17.165 12.877) 23.029 5.039 ( 8.362 17.165 12.877) 23.029 6.601 ( -12.984 1.229 15.077) 19.935 6.601 ( 12.984 1.229 15.077) 19.935 6.990 ( -10.381 10.705 5.347) 15.842 6.990 ( 10.381 10.705 5.347) 15.842 7.423 ( -7.747 2.462 -4.801) 9.441 7.423 ( 7.747 2.462 -4.801) 9.441 8.114 ( -3.925 -6.754 0.930) 7.867 8.114 ( 3.925 -6.754 0.930) 7.867 8.761 ( -9.180 6.916 -1.570) 11.600 8.761 ( 9.180 6.916 -1.570) 11.600 9.982 ( -5.973 -17.381 3.580) 18.724 9.982 ( 5.973 -17.381 3.580) 18.724 11.411 ( -4.453 14.102 -2.034) 14.928 11.411 ( 4.453 14.102 -2.034) 14.928 11.883 ( -10.969 -3.417 -4.411) 12.306 11.883 ( 10.969 -3.417 -4.411) 12.306 12.518 ( -2.632 6.665 -7.456) 10.341 12.518 ( 2.632 6.665 -7.456) 10.341 16.041 ( -9.754 -10.466 -3.052) 14.629 16.041 ( 9.754 -10.466 -3.052) 14.629 16.691 ( -1.037 -4.155 -3.573) 5.577 16.691 ( 1.037 -4.155 -3.573) 5.577 19.147 ( -3.620 6.072 11.274) 13.307 19.147 ( 3.620 6.072 11.274) 13.307 25.905 ( -5.233 -4.108 44.155) 44.653 25.905 ( 5.233 -4.108 44.155) 44.653 28.969 ( -8.311 1.256 1.634) 8.563 28.969 ( 8.311 1.256 1.634) 8.563 29.368 ( -4.275 -2.305 -0.963) 4.952 29.368 ( 4.275 -2.305 -0.963) 4.952 31.437 ( -3.398 1.819 -5.965) 7.102 31.437 ( 3.398 1.819 -5.965) 7.102 34.341 ( -19.591 10.673 -15.859) 27.372 34.341 ( 19.591 10.673 -15.859) 27.372 ======================= Grid point 354 (73/105) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( 13.216 13.216 -14.526) 23.671 3.263 ( -2.838 -2.838 7.772) 8.747 3.358 ( -7.939 -7.939 -17.602) 20.878 3.579 ( -6.755 -6.755 2.967) 10.003 4.943 ( 12.866 12.866 3.067) 18.452 5.095 ( 7.201 7.201 6.532) 12.099 5.259 ( 12.778 12.778 17.523) 25.171 5.377 ( 5.046 5.046 26.815) 27.748 6.468 ( 9.400 9.400 12.489) 18.240 6.768 ( -4.857 -4.857 13.683) 15.311 7.004 ( 17.399 17.399 3.285) 24.824 7.081 ( 11.788 11.788 -1.694) 16.757 7.417 ( 6.207 6.207 2.087) 9.023 7.717 ( -3.770 -3.770 -4.377) 6.898 7.830 ( 0.152 0.152 -5.515) 5.519 8.081 ( -6.207 -6.207 -0.210) 8.781 8.718 ( 10.691 10.691 0.696) 15.136 8.948 ( 2.346 2.346 -1.307) 3.566 9.731 ( -9.945 -9.945 1.386) 14.132 9.871 ( -14.276 -14.276 4.196) 20.621 11.524 ( 2.654 2.654 0.709) 3.819 11.613 ( -0.405 -0.405 -2.195) 2.268 11.673 ( 13.042 13.042 -5.901) 19.366 12.009 ( -2.344 -2.344 -6.370) 7.181 12.560 ( 4.579 4.579 -8.329) 10.550 12.613 ( 1.955 1.955 -7.933) 8.401 15.808 ( -3.581 -3.581 -1.577) 5.304 16.042 ( -12.977 -12.977 -2.976) 18.593 16.646 ( -0.923 -0.923 -3.759) 3.979 16.653 ( -1.751 -1.751 -3.903) 4.623 19.171 ( 5.495 5.495 11.767) 14.102 19.247 ( 1.887 1.887 10.922) 11.244 25.819 ( -0.246 -0.246 44.963) 44.964 25.918 ( -5.601 -5.601 43.939) 44.647 28.893 ( 4.881 4.881 1.924) 7.165 29.146 ( -3.891 -3.891 2.471) 6.032 29.218 ( 0.044 0.044 -1.715) 1.716 29.393 ( -4.996 -4.996 -1.308) 7.185 31.417 ( 3.718 3.718 -6.766) 8.569 31.481 ( 0.291 0.291 -5.419) 5.435 34.254 ( 18.195 18.195 -16.769) 30.713 34.645 ( -1.524 -1.524 -16.253) 16.395 ======================= Grid point 355 (74/105) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.997 ( -17.111 7.344 -11.203) 21.731 2.997 ( 17.111 7.344 -11.203) 21.731 3.423 ( -7.866 -10.887 -1.598) 13.526 3.423 ( 7.866 -10.887 -1.598) 13.526 5.128 ( -4.735 10.825 5.836) 13.179 5.128 ( 4.735 10.825 5.836) 13.179 5.387 ( -2.760 10.530 24.798) 27.082 5.387 ( 2.760 10.530 24.798) 27.082 6.637 ( -8.031 1.871 13.616) 15.919 6.637 ( 8.031 1.871 13.616) 15.919 7.216 ( -2.850 10.877 1.106) 11.298 7.216 ( 2.850 10.877 1.106) 11.298 7.539 ( -7.533 8.357 -5.075) 12.343 7.539 ( 7.533 8.357 -5.075) 12.343 7.959 ( -6.807 -7.981 -1.907) 10.661 7.959 ( 6.807 -7.981 -1.907) 10.661 8.906 ( -7.194 7.517 -1.039) 10.457 8.906 ( 7.194 7.517 -1.039) 10.457 9.669 ( -4.693 -14.323 2.550) 15.286 9.669 ( 4.693 -14.323 2.550) 15.286 11.569 ( -2.643 2.387 -0.240) 3.570 11.569 ( 2.643 2.387 -0.240) 3.570 11.907 ( -8.981 5.001 -6.076) 11.941 11.907 ( 8.981 5.001 -6.076) 11.941 12.619 ( -1.424 3.681 -8.956) 9.787 12.619 ( 1.424 3.681 -8.956) 9.787 15.840 ( -6.814 -8.937 -2.149) 11.442 15.840 ( 6.814 -8.937 -2.149) 11.442 16.638 ( -0.055 -1.511 -3.982) 4.259 16.638 ( 0.055 -1.511 -3.982) 4.259 19.245 ( -2.084 3.730 11.571) 12.334 19.245 ( 2.084 3.730 11.571) 12.334 25.840 ( -2.538 -2.441 44.673) 44.811 25.840 ( 2.538 -2.441 44.673) 44.811 29.013 ( -7.330 3.062 1.951) 8.180 29.013 ( 7.330 3.062 1.951) 8.180 29.289 ( -5.179 -5.123 -1.212) 7.385 29.289 ( 5.179 -5.123 -1.212) 7.385 31.470 ( -1.620 1.354 -5.846) 6.216 31.470 ( 1.620 1.354 -5.846) 6.216 34.535 ( -10.232 8.194 -17.207) 21.631 34.535 ( 10.232 8.194 -17.207) 21.631 ======================= Grid point 368 (75/105) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.180 ( -0.000 -0.000 -15.893) 15.893 3.180 ( 0.000 0.000 -15.893) 15.893 3.202 ( 0.000 0.000 0.872) 0.872 3.202 ( 0.000 0.000 0.872) 0.872 5.253 ( -0.000 -0.000 6.582) 6.582 5.253 ( 0.000 0.000 6.582) 6.582 5.461 ( -0.000 -0.000 28.504) 28.504 5.461 ( 0.000 0.000 28.504) 28.504 6.656 ( 0.000 0.000 13.862) 13.862 6.656 ( 0.000 0.000 13.862) 13.862 7.341 ( 0.000 0.000 -0.900) 0.900 7.341 ( 0.000 0.000 -0.900) 0.900 7.627 ( -0.000 -0.000 -8.568) 8.568 7.627 ( 0.000 0.000 -8.568) 8.568 7.878 ( 0.000 0.000 0.395) 0.395 7.878 ( 0.000 0.000 0.395) 0.395 9.001 ( 0.000 0.000 -1.387) 1.387 9.001 ( -0.000 -0.000 -1.387) 1.387 9.502 ( 0.000 0.000 2.074) 2.074 9.502 ( 0.000 0.000 2.074) 2.074 11.579 ( -0.000 -0.000 0.669) 0.669 11.579 ( -0.000 -0.000 0.669) 0.669 11.972 ( 0.000 0.000 -6.479) 6.479 11.972 ( 0.000 0.000 -6.479) 6.479 12.656 ( 0.000 0.000 -9.902) 9.902 12.656 ( 0.000 0.000 -9.902) 9.902 15.746 ( 0.000 0.000 -1.826) 1.826 15.746 ( 0.000 0.000 -1.826) 1.826 16.624 ( -0.000 -0.000 -4.200) 4.200 16.624 ( 0.000 0.000 -4.200) 4.200 19.282 ( 0.000 0.000 11.757) 11.757 19.282 ( 0.000 0.000 11.757) 11.757 25.816 ( -0.000 -0.000 44.869) 44.869 25.816 ( 0.000 0.000 44.869) 44.869 29.058 ( -0.000 -0.000 3.028) 3.028 29.058 ( 0.000 0.000 3.028) 3.028 29.221 ( 0.000 0.000 -2.268) 2.268 29.221 ( 0.000 0.000 -2.268) 2.268 31.484 ( 0.000 0.000 -5.676) 5.676 31.484 ( 0.000 0.000 -5.676) 5.676 34.620 ( 0.000 0.000 -17.827) 17.827 34.620 ( 0.000 0.000 -17.827) 17.827 ======================= Grid point 405 (76/105) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 0.000 0.000 0.096) 0.096 1.763 ( 0.000 -0.000 0.096) 0.096 2.592 ( 0.000 0.000 9.010) 9.010 3.265 ( 0.000 0.000 -9.098) 9.098 3.265 ( 0.000 0.000 -9.098) 9.098 4.333 ( 0.000 0.000 2.840) 2.840 4.333 ( 0.000 0.000 2.840) 2.840 5.048 ( -0.000 -0.000 22.991) 22.991 5.583 ( 0.000 0.000 7.665) 7.665 5.590 ( 0.000 0.000 -8.059) 8.059 5.590 ( -0.000 -0.000 -8.059) 8.059 7.570 ( 0.000 0.000 13.227) 13.227 7.935 ( -0.000 -0.000 6.321) 6.321 7.935 ( 0.000 0.000 6.321) 6.321 8.164 ( -0.000 -0.000 -1.580) 1.580 8.164 ( -0.000 -0.000 -1.580) 1.580 8.302 ( 0.000 0.000 6.701) 6.701 8.354 ( 0.000 0.000 3.059) 3.059 10.230 ( -0.000 -0.000 -1.781) 1.781 11.075 ( -0.000 -0.000 5.753) 5.753 11.075 ( -0.000 -0.000 5.753) 5.753 11.266 ( 0.000 0.000 -9.371) 9.371 11.579 ( -0.000 -0.000 3.821) 3.821 11.579 ( -0.000 -0.000 3.821) 3.821 11.855 ( 0.000 0.000 -8.430) 8.430 12.702 ( -0.000 -0.000 -1.806) 1.806 16.585 ( -0.000 0.000 -1.847) 1.847 16.585 ( 0.000 0.000 -1.847) 1.847 16.976 ( -0.000 -0.000 -2.717) 2.717 16.976 ( 0.000 0.000 -2.717) 2.717 18.590 ( 0.000 0.000 5.817) 5.817 18.972 ( 0.000 0.000 4.090) 4.090 26.655 ( 0.000 0.000 24.895) 24.895 28.175 ( 0.000 0.000 10.904) 10.904 28.804 ( 0.000 0.000 0.443) 0.443 29.299 ( 0.000 -0.000 -0.426) 0.426 29.299 ( 0.000 0.000 -0.426) 0.426 29.363 ( 0.000 0.000 -0.502) 0.502 29.363 ( 0.000 0.000 -0.502) 0.502 31.261 ( 0.000 0.000 -1.705) 1.705 32.317 ( 0.000 0.000 1.433) 1.433 34.836 ( 0.000 0.000 -6.566) 6.566 ======================= Grid point 406 (77/105) ======================= q-point: ( 0.12 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 5.515 0.000 -1.131) 5.630 2.366 ( 49.722 0.000 1.023) 49.733 2.704 ( 10.358 0.000 8.315) 13.283 3.248 ( -1.798 0.000 -9.461) 9.631 3.516 ( 21.745 0.000 -10.695) 24.233 4.263 ( -7.323 0.000 2.481) 7.732 4.471 ( 9.607 0.000 9.821) 13.739 5.171 ( 16.997 0.000 18.019) 24.770 5.455 ( -6.391 0.000 3.511) 7.292 5.683 ( 9.615 0.000 -6.614) 11.671 5.810 ( 16.321 0.000 -4.871) 17.032 7.475 ( -6.476 0.000 14.619) 15.990 7.885 ( -7.318 0.000 6.848) 10.022 8.028 ( -3.127 0.000 5.744) 6.540 8.089 ( -3.404 0.000 -2.013) 3.955 8.119 ( 5.984 0.000 6.334) 8.714 8.392 ( 1.855 0.000 2.703) 3.278 8.396 ( 7.794 0.000 -1.770) 7.992 10.284 ( 5.329 0.000 -1.390) 5.507 11.039 ( -7.614 0.000 1.237) 7.714 11.052 ( -2.364 0.000 5.533) 6.017 11.083 ( -8.500 0.000 -2.723) 8.925 11.620 ( 4.293 0.000 3.586) 5.593 11.747 ( 11.208 0.000 -0.368) 11.214 11.889 ( 3.241 0.000 -7.502) 8.172 12.664 ( -3.968 0.000 -1.627) 4.289 16.477 ( -10.123 0.000 -1.751) 10.274 16.599 ( 1.507 0.000 -1.899) 2.424 16.884 ( -8.967 0.000 -2.546) 9.321 16.961 ( -1.511 0.000 -2.692) 3.087 18.675 ( 8.107 0.000 5.817) 9.978 19.025 ( 4.903 0.000 4.168) 6.436 26.638 ( -1.588 0.000 24.766) 24.817 27.780 ( -29.186 0.000 13.864) 32.312 28.798 ( 0.127 0.000 0.666) 0.678 29.292 ( -0.960 0.000 -0.193) 0.979 29.301 ( 0.233 0.000 -0.431) 0.490 29.361 ( -0.256 0.000 -0.506) 0.568 29.881 ( 40.267 0.000 -3.092) 40.385 31.286 ( 2.380 0.000 -1.820) 2.996 32.410 ( 9.974 0.000 0.742) 10.001 34.784 ( -5.373 0.000 -6.654) 8.552 ======================= Grid point 407 (78/105) ======================= q-point: ( 0.25 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 15.104 0.000 -4.384) 15.728 2.937 ( 12.478 0.000 7.123) 14.368 3.191 ( -4.150 0.000 -10.498) 11.289 3.285 ( 40.355 0.000 3.130) 40.476 3.954 ( 21.762 0.000 -9.352) 23.687 4.057 ( -13.600 0.000 2.516) 13.831 4.537 ( -1.786 0.000 16.726) 16.821 5.302 ( -8.810 0.000 4.004) 9.677 5.795 ( 41.381 0.000 11.179) 42.865 5.953 ( 17.907 0.000 -3.604) 18.266 6.249 ( 28.931 0.000 -7.046) 29.777 7.368 ( -4.826 0.000 16.480) 17.173 7.632 ( -17.355 0.000 4.360) 17.895 7.860 ( -10.297 0.000 6.543) 12.200 8.094 ( 2.692 0.000 0.084) 2.694 8.305 ( 9.711 0.000 5.965) 11.397 8.395 ( -1.473 0.000 2.385) 2.803 8.556 ( 7.454 0.000 -5.098) 9.030 10.420 ( 8.264 0.000 -0.319) 8.271 10.805 ( -10.967 0.000 -2.161) 11.178 10.985 ( -4.493 0.000 4.905) 6.652 11.009 ( -4.090 0.000 -0.026) 4.090 11.742 ( 8.255 0.000 2.882) 8.744 11.925 ( 6.791 0.000 -2.798) 7.345 11.963 ( 4.024 0.000 -6.375) 7.539 12.551 ( -7.629 0.000 -1.115) 7.710 16.257 ( -10.824 0.000 -1.610) 10.943 16.641 ( 2.804 0.000 -2.033) 3.464 16.659 ( -13.476 0.000 -2.535) 13.712 16.919 ( -2.806 0.000 -2.621) 3.840 18.864 ( 10.377 0.000 6.023) 11.998 19.128 ( 4.891 0.000 4.588) 6.706 26.609 ( -0.979 0.000 24.438) 24.458 27.262 ( -23.054 0.000 18.101) 29.311 28.818 ( 2.115 0.000 0.941) 2.315 29.252 ( -3.484 0.000 0.478) 3.517 29.308 ( 0.441 0.000 -0.447) 0.628 29.353 ( -0.474 0.000 -0.514) 0.699 30.626 ( 33.225 0.000 -4.624) 33.545 31.337 ( 2.488 0.000 -2.403) 3.458 32.724 ( 22.987 0.000 -1.907) 23.066 34.626 ( -11.186 0.000 -7.002) 13.197 ======================= Grid point 408 (79/105) ======================= q-point: ( 0.38 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 20.458 0.000 -8.071) 21.993 3.015 ( -9.020 0.000 -8.441) 12.354 3.222 ( 11.383 0.000 2.993) 11.770 3.763 ( -15.923 0.000 3.968) 16.410 3.870 ( 21.291 0.000 6.751) 22.335 4.267 ( 4.901 0.000 5.944) 7.704 4.537 ( 8.076 0.000 3.723) 8.893 5.096 ( -12.570 0.000 0.864) 12.600 6.352 ( 22.736 0.000 -0.816) 22.751 6.549 ( 33.012 0.000 13.368) 35.616 6.859 ( 31.208 0.000 -6.871) 31.955 7.250 ( -21.787 0.000 2.761) 21.961 7.259 ( -7.478 0.000 16.447) 18.067 7.654 ( -11.529 0.000 2.811) 11.867 8.166 ( 4.448 0.000 1.031) 4.566 8.342 ( -3.836 0.000 1.987) 4.320 8.482 ( 8.390 0.000 2.441) 8.738 8.645 ( 1.346 0.000 -3.287) 3.552 10.586 ( 8.644 0.000 1.144) 8.720 10.671 ( -2.051 0.000 -0.357) 2.082 10.881 ( -6.267 0.000 3.926) 7.396 10.895 ( -7.856 0.000 -0.673) 7.885 11.931 ( 11.054 0.000 1.825) 11.204 12.013 ( 2.753 0.000 -5.053) 5.754 12.026 ( 2.120 0.000 -5.807) 6.182 12.374 ( -10.483 0.000 -0.327) 10.488 16.121 ( -2.194 0.000 -1.873) 2.884 16.394 ( -13.244 0.000 -2.647) 13.505 16.705 ( 3.687 0.000 -2.204) 4.295 16.855 ( -3.687 0.000 -2.511) 4.461 19.046 ( 8.018 0.000 6.241) 10.160 19.189 ( 0.999 0.000 5.356) 5.448 26.615 ( 2.034 0.000 23.865) 23.951 26.903 ( -14.244 0.000 21.031) 25.401 28.887 ( 5.203 0.000 1.264) 5.355 29.153 ( -6.594 0.000 1.148) 6.693 29.318 ( 0.593 0.000 -0.473) 0.759 29.343 ( -0.616 0.000 -0.514) 0.802 31.103 ( 16.619 0.000 -2.976) 16.883 31.365 ( -0.144 0.000 -2.933) 2.937 33.273 ( 31.995 0.000 -5.779) 32.513 34.337 ( -19.241 0.000 -7.566) 20.675 ======================= Grid point 409 (80/105) ======================= q-point: (-0.50 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.744 ( -17.974 0.000 -10.602) 20.868 2.744 ( 17.974 0.000 -10.602) 20.868 3.471 ( -13.995 0.000 5.070) 14.885 3.471 ( 13.995 0.000 5.070) 14.885 4.168 ( -10.756 0.000 11.467) 15.722 4.168 ( 10.756 0.000 11.467) 15.722 4.818 ( -15.966 0.000 -2.407) 16.146 4.818 ( 15.966 0.000 -2.407) 16.146 6.806 ( -23.750 0.000 1.235) 23.782 6.806 ( 23.750 0.000 1.235) 23.782 7.027 ( -17.074 0.000 16.110) 23.475 7.027 ( 17.074 0.000 16.110) 23.475 7.366 ( -19.745 0.000 -3.669) 20.083 7.366 ( 19.745 0.000 -3.669) 20.083 8.257 ( -4.770 0.000 1.547) 5.014 8.257 ( 4.770 0.000 1.547) 5.014 8.611 ( -4.544 0.000 -0.709) 4.599 8.611 ( 4.544 0.000 -0.709) 4.599 10.732 ( -7.435 0.000 0.111) 7.436 10.732 ( 7.435 0.000 0.111) 7.436 10.745 ( -7.701 0.000 2.641) 8.142 10.745 ( 7.701 0.000 2.641) 8.142 12.042 ( -0.361 0.000 -5.872) 5.883 12.042 ( 0.361 0.000 -5.872) 5.883 12.156 ( -11.824 0.000 0.684) 11.844 12.156 ( 11.824 0.000 0.684) 11.844 16.181 ( -7.897 0.000 -2.410) 8.257 16.181 ( 7.897 0.000 -2.410) 8.257 16.780 ( -4.000 0.000 -2.370) 4.649 16.780 ( 4.000 0.000 -2.370) 4.649 19.162 ( -3.789 0.000 6.036) 7.127 19.162 ( 3.789 0.000 6.036) 7.127 26.700 ( -7.108 0.000 22.817) 23.898 26.700 ( 7.108 0.000 22.817) 23.898 29.013 ( -7.408 0.000 1.420) 7.542 29.013 ( 7.408 0.000 1.420) 7.542 29.330 ( -0.658 0.000 -0.499) 0.825 29.330 ( 0.658 0.000 -0.499) 0.825 31.311 ( -5.986 0.000 -2.527) 6.498 31.311 ( 5.986 0.000 -2.527) 6.498 33.874 ( -28.496 0.000 -7.638) 29.502 33.874 ( 28.496 0.000 -7.638) 29.502 ======================= Grid point 415 (81/105) ======================= q-point: ( 0.12 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 2.363 2.363 -3.119) 4.571 2.741 ( 39.249 39.249 3.363) 55.608 2.916 ( 17.785 17.785 7.562) 26.264 3.392 ( 2.370 2.370 -12.671) 13.107 3.563 ( 14.112 14.112 -8.655) 21.754 4.190 ( -6.126 -6.126 6.201) 10.654 4.753 ( 21.476 21.476 7.375) 31.254 5.193 ( 6.855 6.855 17.452) 19.964 5.375 ( -5.117 -5.117 2.532) 7.667 5.836 ( 11.474 11.474 -8.270) 18.212 5.884 ( 10.067 10.067 -2.464) 14.449 7.415 ( -4.406 -4.406 15.927) 17.102 7.893 ( -7.087 -7.087 6.225) 11.799 7.959 ( -2.204 -2.204 3.223) 4.484 8.105 ( -0.577 -0.577 7.671) 7.714 8.138 ( 2.639 2.639 0.395) 3.752 8.296 ( 0.381 0.381 -0.015) 0.539 8.541 ( 6.864 6.864 -1.237) 9.785 10.304 ( 1.635 1.635 -1.129) 2.573 10.931 ( -7.236 -7.236 4.510) 11.184 11.006 ( -5.789 -5.789 -4.054) 9.135 11.128 ( 3.154 3.154 2.137) 4.945 11.586 ( 0.306 0.306 3.278) 3.307 11.890 ( 9.914 9.914 -0.837) 14.046 11.915 ( 2.503 2.503 -6.738) 7.611 12.633 ( -3.154 -3.154 -1.466) 4.696 16.382 ( -9.089 -9.089 -1.739) 12.971 16.607 ( 0.847 0.847 -1.769) 2.136 16.854 ( -6.278 -6.278 -2.359) 9.187 16.885 ( -4.181 -4.181 -2.702) 6.501 18.752 ( 7.343 7.343 5.799) 11.894 19.076 ( 4.720 4.720 4.217) 7.896 26.621 ( -1.539 -1.539 24.674) 24.770 27.542 ( -20.215 -20.215 15.757) 32.643 28.775 ( -0.713 -0.713 1.143) 1.525 29.264 ( -1.488 -1.488 -0.490) 2.161 29.325 ( 0.781 0.781 0.110) 1.109 29.434 ( 2.584 2.584 -1.014) 3.792 30.162 ( 27.048 27.048 -4.377) 38.501 31.307 ( 1.971 1.971 -1.894) 3.370 32.512 ( 10.848 10.848 -0.045) 15.341 34.740 ( -4.531 -4.531 -6.737) 9.298 ======================= Grid point 416 (82/105) ======================= q-point: ( 0.25 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 10.526 -2.089 -6.225) 12.406 3.215 ( 10.533 22.706 4.885) 25.502 3.318 ( -3.089 10.131 -10.280) 14.759 3.553 ( 33.801 22.831 8.564) 41.679 3.963 ( 20.623 2.944 -8.749) 22.594 4.059 ( -4.112 4.591 3.253) 6.969 4.873 ( -4.606 29.060 14.156) 32.651 5.243 ( -6.507 -2.676 3.188) 7.724 5.781 ( 42.895 -0.684 9.637) 43.970 6.060 ( 14.666 10.382 -3.568) 18.320 6.265 ( 26.576 2.026 -6.139) 27.351 7.339 ( -3.651 -1.991 17.625) 18.109 7.656 ( -15.912 0.785 3.450) 16.300 7.818 ( -10.343 -3.284 4.379) 11.702 8.135 ( 2.290 -6.177 2.742) 7.135 8.202 ( 3.639 2.326 1.451) 4.556 8.384 ( 6.644 -1.960 3.449) 7.738 8.651 ( 4.244 7.172 -3.381) 8.993 10.320 ( -0.547 -8.685 -0.568) 8.721 10.776 ( -8.907 -10.559 4.620) 14.566 10.915 ( -1.860 7.233 -3.306) 8.168 11.175 ( 1.429 8.616 -0.030) 8.734 11.649 ( 5.652 -5.323 2.078) 8.037 11.967 ( 2.370 0.676 -5.786) 6.289 12.063 ( 7.481 9.372 -2.003) 12.158 12.544 ( -5.912 -0.731 -1.090) 6.056 16.182 ( -9.824 -7.258 -1.525) 12.310 16.632 ( -0.838 -1.109 -1.923) 2.373 16.635 ( -11.181 -2.651 -2.330) 11.725 16.838 ( -2.487 -7.471 -2.523) 8.269 18.926 ( 9.735 6.039 5.942) 12.905 19.176 ( 4.778 4.466 4.569) 7.979 26.592 ( -1.025 -1.530 24.430) 24.500 27.146 ( -18.861 -10.629 18.994) 28.801 28.791 ( 2.394 -1.390 1.372) 3.090 29.229 ( -2.648 -1.264 -0.130) 2.938 29.326 ( -0.324 0.604 0.321) 0.757 29.434 ( -1.596 5.405 -0.983) 5.721 30.728 ( 27.162 10.263 -5.063) 29.475 31.349 ( 2.017 1.124 -2.358) 3.300 32.841 ( 23.302 12.127 -2.712) 26.408 34.606 ( -9.595 -2.099 -7.078) 12.107 ======================= Grid point 417 (83/105) ======================= q-point: ( 0.38 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 19.853 -4.737 -8.852) 22.247 3.066 ( -15.159 2.419 -11.300) 19.061 3.490 ( 9.745 20.774 5.483) 23.592 3.769 ( -5.415 -0.120 10.288) 11.626 4.196 ( 16.181 30.606 2.874) 34.739 4.359 ( 15.828 9.315 -2.044) 18.479 4.767 ( -3.840 23.541 11.210) 26.355 5.084 ( -10.075 1.601 -0.161) 10.203 6.390 ( 20.661 3.745 0.213) 20.999 6.566 ( 32.941 2.401 11.082) 34.838 6.826 ( 27.753 -2.665 -5.394) 28.398 7.222 ( -11.413 -0.358 13.146) 17.413 7.333 ( -14.177 4.797 4.531) 15.637 7.610 ( -11.381 -3.925 2.560) 12.308 8.183 ( 2.750 -2.642 1.539) 4.112 8.250 ( 0.926 -4.629 -0.742) 4.779 8.519 ( 7.084 1.906 3.972) 8.342 8.692 ( -0.227 5.518 -3.150) 6.357 10.305 ( 0.598 -16.396 0.550) 16.416 10.582 ( -10.857 -16.014 3.165) 19.605 10.957 ( 5.335 16.344 -0.903) 17.217 11.168 ( -2.533 13.765 -0.186) 13.997 11.784 ( 7.767 -8.177 -0.250) 11.281 11.985 ( -0.951 -2.875 -5.333) 6.133 12.182 ( 5.217 9.566 -2.549) 11.190 12.414 ( -7.179 3.403 -0.937) 8.000 16.063 ( -1.480 -5.905 -1.712) 6.324 16.360 ( -13.805 -3.822 -2.485) 14.538 16.674 ( 2.505 -2.745 -2.042) 4.240 16.784 ( -2.944 -6.543 -2.369) 7.556 19.099 ( 7.697 5.157 6.109) 11.097 19.236 ( 1.031 4.462 5.265) 6.978 26.595 ( 1.692 -1.872 23.955) 24.088 26.844 ( -12.241 -5.523 21.463) 25.318 28.868 ( 5.565 -1.177 1.436) 5.866 29.141 ( -6.452 -0.654 0.856) 6.542 29.329 ( 0.810 0.320 -0.143) 0.883 29.394 ( -2.210 3.777 -0.739) 4.438 31.132 ( 14.647 2.958 -3.461) 15.338 31.370 ( -0.293 0.533 -2.883) 2.946 33.376 ( 30.274 10.456 -6.149) 32.614 34.353 ( -17.089 1.622 -7.638) 18.788 ======================= Grid point 418 (84/105) ======================= q-point: (-0.50 0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( -21.060 -3.034 -10.553) 23.751 2.707 ( 21.060 -3.034 -10.553) 23.751 3.644 ( -6.800 10.857 6.470) 14.352 3.644 ( 6.800 10.857 6.470) 14.352 4.433 ( -7.365 26.515 9.056) 28.970 4.433 ( 7.365 26.515 9.056) 28.970 4.861 ( -11.983 6.895 -1.412) 13.897 4.861 ( 11.983 6.895 -1.412) 13.897 6.800 ( -20.089 -0.366 2.447) 20.241 6.800 ( 20.089 -0.366 2.447) 20.241 7.061 ( -15.980 3.253 14.294) 21.685 7.061 ( 15.980 3.253 14.294) 21.685 7.342 ( -17.280 -1.892 -3.790) 17.792 7.342 ( 17.280 -1.892 -3.790) 17.792 8.235 ( -2.241 -3.403 0.608) 4.120 8.235 ( 2.241 -3.403 0.608) 4.120 8.641 ( -4.887 3.728 -0.254) 6.152 8.641 ( 4.887 3.728 -0.254) 6.152 10.388 ( -8.073 -18.277 1.914) 20.072 10.388 ( 8.073 -18.277 1.914) 20.072 11.078 ( -6.261 17.085 0.219) 18.197 11.078 ( 6.261 17.085 0.219) 18.197 11.921 ( -5.675 -7.366 -3.366) 9.889 11.921 ( 5.675 -7.366 -3.366) 9.889 12.285 ( -5.917 8.071 -1.781) 10.165 12.285 ( 5.917 8.071 -1.781) 10.165 16.135 ( -8.527 -4.867 -2.237) 10.070 16.135 ( 8.527 -4.867 -2.237) 10.070 16.727 ( -2.913 -4.836 -2.214) 6.064 16.727 ( 2.913 -4.836 -2.214) 6.064 19.210 ( -3.648 4.695 5.902) 8.378 19.210 ( 3.648 4.695 5.902) 8.378 26.669 ( -6.185 -2.986 23.033) 24.035 26.669 ( 6.185 -2.986 23.033) 24.035 28.999 ( -7.631 -0.844 1.363) 7.798 28.999 ( 7.631 -0.844 1.363) 7.798 29.355 ( -1.758 1.602 -0.485) 2.428 29.355 ( 1.758 1.602 -0.485) 2.428 31.319 ( -5.515 0.836 -2.805) 6.244 31.319 ( 5.516 0.836 -2.805) 6.244 33.935 ( -26.090 6.156 -7.745) 27.903 33.935 ( 26.090 6.156 -7.745) 27.903 ======================= Grid point 425 (85/105) ======================= q-point: ( 0.25 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 6.535 6.535 -8.746) 12.724 3.315 ( -5.163 -5.163 -12.493) 14.470 3.641 ( 12.873 12.873 5.466) 19.009 3.721 ( -5.328 -5.328 12.660) 14.733 4.244 ( 22.133 22.133 -1.875) 31.358 4.435 ( 30.508 30.508 -2.796) 43.235 5.069 ( -2.188 -2.188 6.547) 7.242 5.513 ( 8.924 8.924 14.377) 19.131 5.951 ( 29.554 29.554 4.780) 42.068 6.337 ( 13.215 13.215 -0.027) 18.689 6.364 ( 14.564 14.564 -8.977) 22.468 7.308 ( -1.739 -1.739 18.660) 18.821 7.588 ( -7.568 -7.568 5.535) 12.049 7.777 ( -4.811 -4.811 -4.574) 8.199 7.925 ( -6.698 -6.698 3.170) 9.989 8.290 ( -3.081 -3.081 0.502) 4.386 8.402 ( 9.052 9.052 4.352) 13.521 8.777 ( 5.210 5.210 -2.112) 7.665 10.136 ( -9.430 -9.430 -0.673) 13.353 10.536 ( -13.716 -13.716 4.285) 19.865 11.094 ( 10.050 10.050 -3.515) 14.641 11.321 ( 6.191 6.191 -1.405) 8.867 11.595 ( 0.151 0.151 1.785) 1.798 11.974 ( -0.318 -0.318 -4.921) 4.942 12.228 ( 7.271 7.271 -2.380) 10.555 12.520 ( -1.766 -1.766 -1.241) 2.789 16.016 ( -8.466 -8.466 -1.214) 12.034 16.497 ( -11.935 -11.935 -2.059) 17.003 16.621 ( -0.367 -0.367 -1.824) 1.896 16.708 ( -4.336 -4.336 -2.530) 6.634 19.072 ( 8.415 8.415 5.916) 13.290 19.273 ( 4.781 4.781 4.751) 8.264 26.562 ( -1.248 -1.248 24.379) 24.443 26.916 ( -11.774 -11.774 20.806) 26.648 28.795 ( 1.976 1.976 1.588) 3.214 29.213 ( -0.945 -0.945 -0.575) 1.455 29.311 ( -1.909 -1.909 1.117) 2.922 29.482 ( -0.669 -0.669 -1.121) 1.467 30.979 ( 13.957 13.957 -5.066) 20.378 31.373 ( 1.129 1.129 -2.537) 2.997 33.181 ( 22.298 22.298 -4.914) 31.914 34.540 ( -5.072 -5.072 -7.420) 10.321 ======================= Grid point 426 (86/105) ======================= q-point: ( 0.38 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 18.586 3.036 -9.815) 21.237 3.086 ( -17.920 0.433 -10.726) 20.889 3.642 ( -0.603 -11.340 8.010) 13.896 3.749 ( -0.754 2.392 5.141) 5.720 4.638 ( 18.054 18.111 -1.169) 25.599 4.919 ( 14.379 36.033 4.395) 39.045 5.066 ( 3.918 11.122 4.426) 12.595 5.468 ( -7.509 29.912 11.342) 32.860 6.497 ( 16.836 8.022 4.848) 19.269 6.688 ( 27.930 11.179 2.625) 30.199 6.794 ( 21.452 0.719 -3.336) 21.722 7.216 ( -8.167 -1.619 12.759) 15.235 7.432 ( -8.041 4.744 3.689) 10.038 7.552 ( -12.844 0.382 -0.641) 12.866 7.975 ( 6.676 -14.640 -2.067) 16.223 8.196 ( -5.154 -5.680 -0.830) 7.715 8.598 ( 9.800 7.141 3.401) 12.593 8.830 ( -0.216 7.582 -0.907) 7.639 9.997 ( -3.636 -15.181 0.216) 15.612 10.262 ( -14.037 -17.045 3.082) 22.295 11.275 ( 7.992 16.424 -1.930) 18.367 11.402 ( 1.825 9.835 -1.228) 10.078 11.658 ( 6.175 -4.761 0.015) 7.797 11.935 ( -4.254 -1.941 -4.143) 6.247 12.342 ( 4.693 6.753 -2.914) 8.725 12.477 ( -2.687 2.605 -1.940) 4.215 15.913 ( -1.068 -8.629 -1.240) 8.783 16.228 ( -14.320 -10.142 -1.990) 17.660 16.620 ( 0.232 -2.528 -2.018) 3.243 16.655 ( -1.773 -5.584 -2.364) 6.317 19.224 ( 6.796 7.163 5.955) 11.531 19.336 ( 1.423 5.259 5.253) 7.568 26.555 ( 0.845 -1.906 24.141) 24.231 26.721 ( -8.205 -6.535 22.416) 24.749 28.868 ( 5.486 1.423 1.465) 5.854 29.145 ( -6.437 1.255 0.418) 6.571 29.301 ( 1.543 -3.666 0.376) 3.995 29.431 ( -3.892 -0.691 -0.831) 4.040 31.212 ( 9.575 5.042 -3.947) 11.519 31.383 ( -0.422 0.723 -2.927) 3.044 33.654 ( 25.094 17.294 -7.232) 31.323 34.389 ( -11.113 1.648 -8.002) 13.793 ======================= Grid point 427 (87/105) ======================= q-point: (-0.50 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( -22.710 1.279 -9.807) 24.770 2.679 ( 22.710 1.279 -9.807) 24.770 3.685 ( -4.053 -6.793 5.601) 9.692 3.685 ( 4.053 -6.793 5.601) 9.692 4.907 ( -9.115 17.885 1.439) 20.125 4.907 ( 9.115 17.885 1.439) 20.125 5.278 ( -11.880 34.001 8.709) 37.054 5.278 ( 11.880 34.001 8.709) 37.054 6.810 ( -15.059 1.889 4.803) 15.919 6.810 ( 15.059 1.889 4.803) 15.919 7.127 ( -14.272 2.474 7.026) 16.099 7.127 ( 14.272 2.474 7.026) 16.099 7.344 ( -8.712 3.893 -1.906) 9.730 7.344 ( 8.712 3.893 -1.906) 9.730 8.100 ( -5.475 -10.166 -1.959) 11.712 8.100 ( 5.475 -10.166 -1.959) 11.712 8.761 ( -6.609 8.054 0.956) 10.462 8.761 ( 6.609 8.054 0.956) 10.463 10.036 ( -7.854 -18.011 1.750) 19.727 10.036 ( 7.854 -18.011 1.750) 19.727 11.386 ( -3.397 14.084 -0.634) 14.502 11.386 ( 3.397 14.084 -0.634) 14.502 11.808 ( -8.262 -3.690 -2.643) 9.427 11.808 ( 8.262 -3.690 -2.643) 9.427 12.418 ( -3.407 5.464 -2.784) 7.015 12.418 ( 3.407 5.464 -2.784) 7.015 15.992 ( -8.974 -9.560 -1.698) 13.222 15.992 ( 8.974 -9.560 -1.698) 13.222 16.630 ( -0.862 -4.411 -2.203) 5.006 16.630 ( 0.862 -4.411 -2.203) 5.006 19.321 ( -3.017 6.114 5.757) 8.923 19.321 ( 3.017 6.114 5.757) 8.923 26.602 ( -4.148 -3.460 23.519) 24.132 26.602 ( 4.148 -3.460 23.519) 24.132 28.999 ( -7.801 1.119 1.184) 7.969 28.999 ( 7.801 1.119 1.184) 7.969 29.354 ( -3.655 -2.195 -0.388) 4.281 29.354 ( 3.655 -2.195 -0.388) 4.281 31.343 ( -4.110 1.583 -3.206) 5.447 31.343 ( 4.110 1.583 -3.206) 5.447 34.094 ( -19.533 9.581 -8.229) 23.261 34.094 ( 19.533 9.581 -8.229) 23.261 ======================= Grid point 435 (88/105) ======================= q-point: ( 0.38 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( 14.323 14.323 -9.582) 22.408 3.060 ( -6.632 -6.632 -10.807) 14.310 3.409 ( -7.395 -7.395 5.821) 11.969 3.655 ( -9.827 -9.827 3.671) 14.374 4.986 ( 16.425 16.425 1.386) 23.269 5.206 ( 6.875 6.875 4.050) 10.532 5.539 ( 21.026 21.026 9.374) 31.178 5.825 ( 6.384 6.384 16.183) 18.531 6.698 ( 10.193 10.193 9.303) 17.156 6.862 ( 9.412 9.412 -3.560) 13.779 7.014 ( 15.933 15.933 -1.165) 22.563 7.129 ( -5.177 -5.177 6.709) 9.931 7.495 ( 1.853 1.853 4.194) 4.945 7.650 ( -7.124 -7.124 -2.099) 10.291 7.704 ( 2.604 2.604 -6.093) 7.119 8.048 ( -8.128 -8.128 -2.546) 11.773 8.764 ( 9.117 9.117 2.858) 13.206 8.945 ( 3.335 3.335 0.630) 4.758 9.747 ( -9.309 -9.309 0.295) 13.169 9.938 ( -15.698 -15.698 2.338) 22.322 11.530 ( 3.789 3.789 -0.109) 5.359 11.577 ( 12.637 12.637 -3.344) 18.181 11.600 ( 0.049 0.049 0.481) 0.486 11.904 ( -2.130 -2.130 -3.686) 4.760 12.442 ( 3.754 3.754 -3.570) 6.398 12.506 ( 0.376 0.376 -3.052) 3.098 15.781 ( -3.642 -3.642 -0.975) 5.243 15.996 ( -12.393 -12.393 -1.544) 17.594 16.583 ( -1.266 -1.266 -2.259) 2.882 16.585 ( -1.863 -1.863 -2.474) 3.614 19.351 ( 5.477 5.477 5.921) 9.750 19.415 ( 2.455 2.455 5.506) 6.510 26.532 ( -0.336 -0.336 24.208) 24.213 26.611 ( -4.586 -4.586 23.339) 24.223 28.927 ( 4.700 4.700 1.281) 6.769 29.190 ( -0.330 -0.330 -0.958) 1.066 29.192 ( -3.516 -3.516 1.756) 5.273 29.373 ( -4.734 -4.734 -0.646) 6.726 31.310 ( 4.552 4.552 -3.658) 7.405 31.393 ( 0.054 0.054 -3.083) 3.084 33.996 ( 16.940 16.940 -8.453) 25.404 34.388 ( -2.563 -2.563 -8.633) 9.364 ======================= Grid point 436 (89/105) ======================= q-point: (-0.50 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( -18.931 8.316 -8.906) 22.513 2.775 ( 18.931 8.316 -8.906) 22.513 3.455 ( -8.945 -14.617 2.932) 17.386 3.455 ( 8.945 -14.617 2.932) 17.386 5.218 ( -6.301 13.514 3.023) 15.214 5.218 ( 6.301 13.514 3.023) 15.214 5.801 ( -7.369 16.479 14.742) 23.306 5.801 ( 7.369 16.479 14.742) 23.306 6.872 ( -8.387 3.571 8.602) 12.533 6.872 ( 8.387 3.571 8.602) 12.533 7.171 ( -6.468 4.024 -3.557) 8.406 7.171 ( 6.468 4.024 -3.557) 8.406 7.478 ( -0.512 5.835 -1.271) 5.993 7.478 ( 0.512 5.835 -1.271) 5.993 7.899 ( -8.734 -7.809 -3.626) 12.264 7.899 ( 8.734 -7.809 -3.626) 12.264 8.920 ( -5.935 7.716 1.672) 9.877 8.920 ( 5.935 7.716 1.672) 9.877 9.708 ( -6.174 -15.041 1.302) 16.311 9.708 ( 6.174 -15.041 1.302) 16.311 11.572 ( -1.315 4.176 0.322) 4.390 11.572 ( 1.315 4.176 0.322) 4.390 11.809 ( -8.503 3.765 -3.367) 9.890 11.809 ( 8.503 3.765 -3.367) 9.890 12.493 ( -1.658 2.391 -3.750) 4.746 12.493 ( 1.658 2.391 -3.750) 4.746 15.805 ( -6.205 -8.426 -1.197) 10.533 15.805 ( 6.205 -8.426 -1.197) 10.533 16.570 ( -0.051 -1.844 -2.444) 3.062 16.570 ( 0.051 -1.844 -2.444) 3.062 19.423 ( -1.729 3.935 5.802) 7.220 19.423 ( 1.729 3.935 5.802) 7.220 26.547 ( -1.998 -2.029 23.960) 24.129 26.547 ( 1.998 -2.029 23.960) 24.129 29.045 ( -7.290 3.544 1.077) 8.177 29.045 ( 7.290 3.544 1.077) 8.177 29.273 ( -5.021 -5.640 -0.365) 7.560 29.273 ( 5.021 -5.640 -0.365) 7.560 31.375 ( -2.083 1.519 -3.264) 4.159 31.375 ( 2.083 1.519 -3.264) 4.159 34.266 ( -10.350 7.212 -8.968) 15.477 34.266 ( 10.350 7.212 -8.968) 15.477 ======================= Grid point 449 (90/105) ======================= q-point: (-0.50 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.912 ( 0.000 0.000 -9.722) 9.722 2.912 ( 0.000 0.000 -9.722) 9.722 3.253 ( 0.000 0.000 3.132) 3.132 3.253 ( 0.000 0.000 3.132) 3.132 5.362 ( -0.000 -0.000 3.907) 3.907 5.362 ( 0.000 0.000 3.907) 3.907 5.941 ( 0.000 0.000 17.488) 17.488 5.941 ( 0.000 0.000 17.488) 17.488 6.907 ( 0.000 0.000 10.046) 10.046 6.907 ( 0.000 0.000 10.046) 10.046 7.262 ( -0.000 -0.000 -4.881) 4.881 7.262 ( -0.000 -0.000 -4.881) 4.881 7.471 ( 0.000 0.000 -6.320) 6.320 7.471 ( 0.000 0.000 -6.320) 6.320 7.859 ( 0.000 0.000 -2.217) 2.217 7.859 ( 0.000 0.000 -2.217) 2.217 9.014 ( -0.000 -0.000 1.834) 1.834 9.014 ( 0.000 0.000 1.834) 1.834 9.535 ( 0.000 0.000 1.080) 1.080 9.535 ( 0.000 0.000 1.080) 1.080 11.598 ( -0.000 -0.000 0.905) 0.905 11.598 ( 0.000 0.000 0.905) 0.905 11.866 ( 0.000 0.000 -3.716) 3.716 11.866 ( 0.000 0.000 -3.716) 3.716 12.515 ( 0.000 0.000 -4.229) 4.229 12.515 ( 0.000 0.000 -4.229) 4.229 15.716 ( 0.000 0.000 -1.045) 1.045 15.716 ( 0.000 0.000 -1.045) 1.045 16.553 ( -0.000 -0.000 -2.563) 2.563 16.553 ( 0.000 0.000 -2.563) 2.563 19.462 ( 0.000 0.000 5.863) 5.863 19.462 ( 0.000 0.000 5.863) 5.863 26.527 ( 0.000 0.000 24.132) 24.132 26.527 ( 0.000 0.000 24.132) 24.132 29.111 ( -0.000 -0.000 1.980) 1.980 29.111 ( 0.000 0.000 1.980) 1.980 29.184 ( -0.000 -0.000 -1.308) 1.308 29.184 ( 0.000 0.000 -1.308) 1.308 31.392 ( 0.000 0.000 -3.203) 3.203 31.392 ( 0.000 0.000 -3.203) 3.203 34.341 ( 0.000 0.000 -9.330) 9.330 34.341 ( 0.000 0.000 -9.330) 9.330 ======================= Grid point 486 (91/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( -0.000 -0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 3.161 ( -0.000 -0.000 0.000) 0.000 3.161 ( -0.000 -0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 5.285 ( -0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 5.664 ( -0.000 0.000 0.000) 0.000 7.703 ( -0.000 0.000 0.000) 0.000 8.017 ( 0.000 0.000 0.000) 0.000 8.017 ( -0.000 -0.000 0.000) 0.000 8.132 ( 0.000 0.000 0.000) 0.000 8.132 ( -0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 -0.000) 0.000 8.386 ( -0.000 -0.000 0.000) 0.000 10.211 ( 0.000 0.000 0.000) 0.000 11.134 ( -0.000 -0.000 0.000) 0.000 11.134 ( 0.000 0.000 0.000) 0.000 11.168 ( 0.000 0.000 0.000) 0.000 11.618 ( 0.000 0.000 0.000) 0.000 11.618 ( 0.000 -0.000 0.000) 0.000 11.767 ( 0.000 0.000 0.000) 0.000 12.683 ( 0.000 0.000 0.000) 0.000 16.565 ( 0.000 0.000 0.000) 0.000 16.565 ( 0.000 0.000 0.000) 0.000 16.948 ( 0.000 0.000 0.000) 0.000 16.948 ( 0.000 0.000 0.000) 0.000 18.650 ( 0.000 0.000 0.000) 0.000 19.014 ( 0.000 0.000 0.000) 0.000 26.911 ( -0.000 0.000 0.000) 0.000 28.288 ( 0.000 0.000 0.000) 0.000 28.809 ( -0.000 0.000 0.000) 0.000 29.295 ( 0.000 0.000 0.000) 0.000 29.295 ( 0.000 0.000 0.000) 0.000 29.358 ( -0.000 0.000 0.000) 0.000 29.358 ( 0.000 0.000 0.000) 0.000 31.243 ( 0.000 0.000 0.000) 0.000 32.333 ( 0.000 0.000 0.000) 0.000 34.767 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 488 (92/105) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 4.209 0.000 0.000) 4.209 2.371 ( 50.524 0.000 0.000) 50.524 2.790 ( 9.822 0.000 0.000) 9.822 3.140 ( -2.258 0.000 0.000) 2.258 3.400 ( 21.203 0.000 0.000) 21.203 4.297 ( -7.719 0.000 0.000) 7.719 4.579 ( 16.388 0.000 0.000) 16.388 5.366 ( 12.273 0.000 0.000) 12.273 5.470 ( -4.374 0.000 0.000) 4.374 5.614 ( 11.147 0.000 0.000) 11.147 5.769 ( 12.351 0.000 0.000) 12.351 7.627 ( -4.876 0.000 0.000) 4.876 7.988 ( -12.825 0.000 0.000) 12.825 8.037 ( 2.010 0.000 0.000) 2.010 8.089 ( -5.036 0.000 0.000) 5.036 8.190 ( 13.741 0.000 0.000) 13.741 8.373 ( 0.633 0.000 0.000) 0.633 8.420 ( 1.676 0.000 0.000) 1.676 10.269 ( 5.728 0.000 0.000) 5.728 11.006 ( -12.577 0.000 0.000) 12.577 11.095 ( -3.588 0.000 0.000) 3.588 11.109 ( -2.605 0.000 0.000) 2.605 11.657 ( 4.053 0.000 0.000) 4.053 11.749 ( 9.485 0.000 0.000) 9.485 11.812 ( 4.052 0.000 0.000) 4.052 12.647 ( -3.769 0.000 0.000) 3.769 16.459 ( -10.028 0.000 0.000) 10.028 16.579 ( 1.453 0.000 0.000) 1.453 16.858 ( -8.867 0.000 0.000) 8.867 16.933 ( -1.486 0.000 0.000) 1.486 18.735 ( 8.148 0.000 0.000) 8.148 19.068 ( 5.013 0.000 0.000) 5.013 26.892 ( -1.717 0.000 0.000) 1.717 27.922 ( -26.870 0.000 0.000) 26.870 28.806 ( 0.267 0.000 0.000) 0.267 29.291 ( -0.674 0.000 0.000) 0.674 29.297 ( 0.223 0.000 0.000) 0.223 29.355 ( -0.258 0.000 0.000) 0.258 29.851 ( 38.563 0.000 0.000) 38.563 31.267 ( 2.217 0.000 0.000) 2.217 32.419 ( 9.175 0.000 0.000) 9.175 34.714 ( -5.469 0.000 0.000) 5.469 ======================= Grid point 490 (93/105) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 13.081 0.000 0.000) 13.081 3.017 ( 12.818 0.000 0.000) 12.818 3.066 ( -5.694 0.000 -0.000) 5.694 3.310 ( 41.646 0.000 0.000) 41.646 3.855 ( 24.266 0.000 0.000) 24.266 4.089 ( -13.334 0.000 0.000) 13.334 4.733 ( -1.598 0.000 0.000) 1.598 5.333 ( -9.587 0.000 0.000) 9.587 5.912 ( 40.791 0.000 0.000) 40.791 5.917 ( 19.622 0.000 0.000) 19.622 6.163 ( 27.863 0.000 0.000) 27.863 7.546 ( -4.003 0.000 0.000) 4.003 7.680 ( -18.646 0.000 0.000) 18.646 7.933 ( -10.666 0.000 0.000) 10.666 8.093 ( 3.712 0.000 0.000) 3.712 8.420 ( -1.673 0.000 0.000) 1.673 8.422 ( 4.322 0.000 -0.000) 4.322 8.444 ( 11.109 0.000 0.000) 11.109 10.416 ( 8.960 0.000 0.000) 8.960 10.778 ( -9.763 0.000 0.000) 9.763 11.011 ( -5.067 0.000 0.000) 5.067 11.035 ( -4.941 0.000 0.000) 4.941 11.773 ( 7.781 0.000 0.000) 7.781 11.896 ( 4.054 0.000 0.000) 4.054 11.903 ( 5.857 0.000 -0.000) 5.857 12.539 ( -7.260 0.000 0.000) 7.260 16.240 ( -10.824 0.000 0.000) 10.824 16.620 ( 2.718 0.000 0.000) 2.718 16.633 ( -13.550 0.000 0.000) 13.550 16.892 ( -2.759 0.000 0.000) 2.759 18.925 ( 10.535 0.000 0.000) 10.535 19.176 ( 5.230 0.000 0.000) 5.230 26.860 ( -1.206 0.000 0.000) 1.206 27.446 ( -21.126 0.000 0.000) 21.126 28.828 ( 2.297 0.000 0.000) 2.297 29.258 ( -3.064 0.000 0.000) 3.064 29.304 ( 0.423 0.000 0.000) 0.423 29.348 ( -0.472 0.000 0.000) 0.472 30.580 ( 33.542 0.000 0.000) 33.542 31.312 ( 2.052 0.000 0.000) 2.052 32.706 ( 21.004 0.000 0.000) 21.004 34.553 ( -11.439 0.000 0.000) 11.439 ======================= Grid point 492 (94/105) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 18.631 0.000 0.000) 18.631 2.906 ( -11.225 0.000 0.000) 11.225 3.267 ( 13.002 0.000 0.000) 13.002 3.807 ( -15.154 0.000 0.000) 15.154 3.932 ( 23.942 0.000 0.000) 23.942 4.290 ( 18.116 0.000 0.000) 18.116 4.627 ( -5.522 0.000 0.000) 5.522 5.103 ( -14.209 0.000 0.000) 14.209 6.345 ( 24.037 0.000 0.000) 24.037 6.688 ( 35.152 0.000 0.000) 35.152 6.769 ( 32.140 0.000 0.000) 32.140 7.280 ( -22.560 0.000 0.000) 22.560 7.443 ( -7.607 0.000 0.000) 7.607 7.688 ( -14.958 0.000 0.000) 14.958 8.176 ( 4.809 0.000 0.000) 4.809 8.362 ( -4.068 0.000 0.000) 4.068 8.521 ( 5.334 0.000 -0.000) 5.334 8.590 ( 3.835 0.000 0.000) 3.835 10.597 ( 9.460 0.000 0.000) 9.460 10.666 ( -1.131 0.000 0.000) 1.131 10.891 ( -7.597 0.000 0.000) 7.597 10.920 ( -6.890 0.000 0.000) 6.890 11.951 ( 10.446 0.000 0.000) 10.446 11.957 ( 2.194 0.000 0.000) 2.194 11.973 ( 1.762 0.000 0.000) 1.762 12.371 ( -9.980 0.000 0.000) 9.980 16.102 ( -2.456 0.000 0.000) 2.456 16.366 ( -13.242 0.000 0.000) 13.242 16.682 ( 3.594 0.000 0.000) 3.594 16.829 ( -3.620 0.000 0.000) 3.620 19.110 ( 8.052 0.000 0.000) 8.052 19.244 ( 1.428 0.000 0.000) 1.428 26.861 ( 1.607 0.000 0.000) 1.607 27.118 ( -13.006 0.000 0.000) 13.006 28.902 ( 5.372 0.000 0.000) 5.372 29.166 ( -6.302 0.000 0.000) 6.302 29.313 ( 0.571 0.000 0.000) 0.571 29.337 ( -0.605 0.000 0.000) 0.605 31.075 ( 17.430 0.000 0.000) 17.430 31.334 ( -0.151 0.000 0.000) 0.151 33.215 ( 30.234 0.000 0.000) 30.234 34.258 ( -19.486 0.000 0.000) 19.486 ======================= Grid point 494 (95/105) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( -17.213 0.000 0.000) 17.213 2.629 ( 17.213 0.000 0.000) 17.213 3.525 ( -13.895 0.000 0.000) 13.895 3.525 ( 13.895 0.000 0.000) 13.895 4.288 ( -13.486 0.000 0.000) 13.486 4.288 ( 13.486 0.000 0.000) 13.486 4.792 ( -17.349 0.000 0.000) 17.349 4.792 ( 17.349 0.000 0.000) 17.349 6.821 ( -24.666 0.000 0.000) 24.666 6.821 ( 24.666 0.000 0.000) 24.666 7.193 ( -15.269 0.000 0.000) 15.269 7.193 ( 15.269 0.000 0.000) 15.269 7.332 ( -20.635 0.000 0.000) 20.635 7.332 ( 20.635 0.000 0.000) 20.635 8.273 ( -5.022 0.000 0.000) 5.022 8.273 ( 5.022 0.000 0.000) 5.022 8.601 ( -2.280 0.000 0.000) 2.280 8.601 ( 2.280 0.000 0.000) 2.280 10.735 ( -7.273 0.000 0.000) 7.273 10.735 ( 7.273 0.000 0.000) 7.273 10.772 ( -8.465 0.000 0.000) 8.465 10.772 ( 8.465 0.000 0.000) 8.465 11.983 ( -0.544 0.000 0.000) 0.544 11.983 ( 0.544 0.000 0.000) 0.544 12.164 ( -11.226 0.000 0.000) 11.226 12.164 ( 11.226 0.000 0.000) 11.226 16.156 ( -7.651 0.000 0.000) 7.651 16.156 ( 7.651 0.000 0.000) 7.651 16.755 ( -3.918 0.000 0.000) 3.918 16.755 ( 3.918 0.000 0.000) 3.918 19.224 ( -3.539 0.000 0.000) 3.539 19.224 ( 3.539 0.000 0.000) 3.539 26.934 ( -6.347 0.000 0.000) 6.347 26.934 ( 6.347 0.000 0.000) 6.347 29.029 ( -7.393 0.000 0.000) 7.393 29.029 ( 7.393 0.000 0.000) 7.393 29.325 ( -0.638 0.000 0.000) 0.638 29.325 ( 0.638 0.000 0.000) 0.638 31.286 ( -5.649 0.000 0.000) 5.649 31.286 ( 5.649 0.000 0.000) 5.649 33.796 ( -28.101 0.000 0.000) 28.101 33.796 ( 28.101 0.000 0.000) 28.101 ======================= Grid point 506 (96/105) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 0.865 0.865 0.000) 1.224 2.769 ( 40.974 40.974 0.000) 57.946 2.995 ( 17.261 17.261 0.000) 24.410 3.255 ( 1.580 1.580 0.000) 2.235 3.465 ( 14.317 14.317 0.000) 20.248 4.265 ( -5.558 -5.558 0.000) 7.860 4.838 ( 23.934 23.934 0.000) 33.848 5.385 ( 5.292 5.292 0.000) 7.485 5.391 ( -6.277 -6.277 0.000) 8.877 5.734 ( 10.986 10.986 0.000) 15.537 5.866 ( 10.228 10.228 0.000) 14.465 7.586 ( -2.902 -2.902 0.000) 4.104 7.955 ( -7.167 -7.167 0.000) 10.135 7.992 ( -6.413 -6.413 0.000) 9.069 8.144 ( 6.196 6.196 0.000) 8.762 8.225 ( 5.946 5.946 -0.000) 8.409 8.255 ( -5.924 -5.924 0.000) 8.378 8.529 ( 5.528 5.528 0.000) 7.817 10.291 ( 1.843 1.843 0.000) 2.606 10.938 ( -5.480 -5.480 -0.000) 7.750 10.999 ( -7.122 -7.122 0.000) 10.072 11.149 ( 1.726 1.726 0.000) 2.442 11.620 ( 0.023 0.023 0.000) 0.033 11.847 ( 3.168 3.168 0.000) 4.480 11.886 ( 9.254 9.254 0.000) 13.088 12.618 ( -2.979 -2.979 0.000) 4.213 16.363 ( -8.995 -8.995 0.000) 12.721 16.588 ( 0.876 0.876 0.000) 1.240 16.829 ( -6.164 -6.164 0.000) 8.717 16.857 ( -4.169 -4.169 0.000) 5.896 18.811 ( 7.358 7.358 0.000) 10.405 19.119 ( 4.800 4.800 0.000) 6.788 26.874 ( -1.629 -1.629 0.000) 2.304 27.703 ( -18.568 -18.568 0.000) 26.260 28.787 ( -0.474 -0.474 0.000) 0.670 29.259 ( -1.513 -1.513 0.000) 2.140 29.327 ( 1.061 1.061 0.000) 1.500 29.423 ( 2.438 2.438 0.000) 3.448 30.119 ( 26.042 26.042 0.000) 36.830 31.287 ( 1.855 1.855 0.000) 2.623 32.513 ( 9.976 9.976 0.000) 14.108 34.669 ( -4.622 -4.622 0.000) 6.537 ======================= Grid point 508 (97/105) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 8.858 -3.533 0.000) 9.536 3.164 ( -8.356 6.045 0.000) 10.314 3.307 ( 15.484 25.430 0.000) 29.773 3.631 ( 39.340 31.019 0.000) 50.098 3.870 ( 21.925 2.698 0.000) 22.090 4.104 ( -8.866 0.860 0.000) 8.907 5.051 ( -3.094 32.154 0.000) 32.302 5.252 ( -8.107 -6.763 0.000) 10.558 5.887 ( 42.925 -2.246 0.000) 42.984 6.009 ( 16.997 9.051 0.000) 19.257 6.199 ( 24.814 3.907 0.000) 25.120 7.537 ( -2.533 -0.501 0.000) 2.582 7.681 ( -18.042 -0.136 0.000) 18.042 7.869 ( -9.104 -6.356 0.000) 11.104 8.192 ( 1.169 8.795 -0.000) 8.872 8.195 ( -0.175 -12.638 0.000) 12.639 8.418 ( 10.398 -2.390 0.000) 10.669 8.610 ( 2.846 8.826 0.000) 9.273 10.312 ( -0.198 -8.923 0.000) 8.925 10.830 ( -10.195 -11.416 0.000) 15.306 10.872 ( 0.109 8.156 0.000) 8.156 11.176 ( 0.901 7.334 0.000) 7.389 11.670 ( 4.680 -5.323 0.000) 7.088 11.909 ( 2.583 1.111 0.000) 2.811 12.046 ( 6.934 9.367 0.000) 11.654 12.533 ( -5.682 -0.705 0.000) 5.725 16.166 ( -9.768 -7.137 0.000) 12.098 16.610 ( -13.865 -2.856 0.000) 14.156 16.613 ( 1.692 -0.614 0.000) 1.800 16.811 ( -2.408 -7.448 0.000) 7.828 18.986 ( 9.854 5.979 0.000) 11.526 19.223 ( 5.074 4.473 0.000) 6.764 26.843 ( -1.202 -1.534 0.000) 1.949 27.340 ( -17.277 -9.776 0.000) 19.851 28.806 ( 2.460 -1.135 0.000) 2.710 29.228 ( -2.208 -1.590 0.000) 2.721 29.331 ( -0.429 1.099 0.000) 1.180 29.424 ( -1.484 5.143 0.000) 5.353 30.678 ( 27.592 9.913 0.000) 29.318 31.325 ( 1.654 1.132 0.000) 2.004 32.815 ( 21.441 11.288 0.000) 24.230 34.532 ( -9.843 -2.183 0.000) 10.082 ======================= Grid point 510 (98/105) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 18.717 -5.344 0.000) 19.465 2.941 ( -15.017 2.153 0.000) 15.171 3.550 ( 9.876 21.454 0.000) 23.618 3.876 ( -9.509 1.117 0.000) 9.575 4.222 ( 22.660 29.923 0.000) 37.535 4.330 ( 19.951 7.927 0.000) 21.468 4.913 ( -9.061 28.794 0.000) 30.186 5.068 ( -11.210 -2.212 0.000) 11.426 6.385 ( 21.653 4.193 0.000) 22.055 6.685 ( 34.942 0.158 0.000) 34.942 6.761 ( 30.467 -0.675 0.000) 30.475 7.293 ( -21.265 1.348 0.000) 21.308 7.457 ( -6.684 1.617 0.000) 6.877 7.642 ( -14.406 -4.444 0.000) 15.076 8.215 ( 1.330 2.328 -0.000) 2.681 8.220 ( 1.883 -11.467 0.000) 11.621 8.575 ( 5.564 -0.399 0.000) 5.579 8.643 ( 0.705 9.013 0.000) 9.041 10.309 ( 1.443 -16.553 0.000) 16.616 10.615 ( -11.690 -15.839 0.000) 19.686 10.946 ( 6.574 15.917 0.000) 17.222 11.168 ( -2.247 12.810 0.000) 13.006 11.781 ( 6.153 -8.048 0.000) 10.131 11.930 ( -0.571 -2.217 0.000) 2.289 12.159 ( 5.279 9.486 0.000) 10.856 12.406 ( -7.230 2.952 0.000) 7.809 16.045 ( -1.717 -5.720 0.000) 5.972 16.334 ( -13.794 -3.630 0.000) 14.263 16.653 ( 2.402 -2.636 0.000) 3.566 16.760 ( -2.859 -6.461 0.000) 7.065 19.161 ( 7.715 5.039 0.000) 9.214 19.290 ( 1.425 4.390 0.000) 4.616 26.842 ( 1.323 -1.774 0.000) 2.213 27.064 ( -11.162 -5.088 0.000) 12.266 28.884 ( 5.591 -1.086 0.000) 5.696 29.151 ( -5.971 -0.918 0.000) 6.041 29.329 ( 0.535 0.622 0.000) 0.820 29.387 ( -2.070 3.631 0.000) 4.180 31.098 ( 15.428 2.512 0.000) 15.632 31.340 ( -0.390 0.573 0.000) 0.693 33.314 ( 28.753 10.054 0.000) 30.460 34.274 ( -17.333 1.540 0.000) 17.401 ======================= Grid point 512 (99/105) ======================= q-point: (-0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( -20.290 -2.778 0.000) 20.479 2.593 ( 20.290 -2.778 0.000) 20.479 3.712 ( -7.749 11.835 0.000) 14.146 3.712 ( 7.749 11.835 0.000) 14.146 4.527 ( -6.306 23.121 0.000) 23.966 4.527 ( 6.306 23.121 0.000) 23.966 4.845 ( -8.219 9.426 0.000) 12.506 4.845 ( 8.219 9.426 0.000) 12.506 6.820 ( -22.059 0.217 0.000) 22.060 6.820 ( 22.059 0.217 0.000) 22.060 7.216 ( -9.160 1.777 0.000) 9.331 7.216 ( 9.160 1.777 0.000) 9.331 7.305 ( -15.072 -1.810 0.000) 15.180 7.305 ( 15.072 -1.810 0.000) 15.180 8.237 ( -0.472 -4.803 0.000) 4.826 8.237 ( 0.472 -4.803 0.000) 4.826 8.638 ( -1.383 4.546 0.000) 4.752 8.638 ( 1.383 4.546 0.000) 4.752 10.408 ( -8.736 -18.196 0.000) 20.185 10.408 ( 8.736 -18.196 0.000) 20.185 11.082 ( -6.444 16.413 0.000) 17.633 11.082 ( 6.444 16.413 0.000) 17.633 11.885 ( -4.118 -6.621 0.000) 7.797 11.885 ( 4.118 -6.621 0.000) 7.797 12.270 ( -6.486 7.340 0.000) 9.795 12.270 ( 6.486 7.340 0.000) 9.795 16.112 ( -8.281 -4.663 0.000) 9.504 16.112 ( 8.281 -4.663 0.000) 9.504 16.704 ( -2.824 -4.735 0.000) 5.514 16.704 ( 2.824 -4.735 0.000) 5.514 19.271 ( -3.410 4.575 0.000) 5.706 19.271 ( 3.410 4.575 0.000) 5.706 26.905 ( -5.508 -2.760 0.000) 6.161 26.905 ( 5.508 -2.760 0.000) 6.161 29.014 ( -7.498 -0.927 0.000) 7.555 29.014 ( 7.498 -0.927 0.000) 7.555 29.350 ( -1.598 1.635 0.000) 2.287 29.350 ( 1.598 1.635 0.000) 2.287 31.291 ( -5.423 0.571 0.000) 5.453 31.291 ( 5.423 0.571 0.000) 5.453 33.856 ( -25.755 6.028 0.000) 26.451 33.856 ( 25.755 6.028 0.000) 26.451 ======================= Grid point 526 (100/105) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 5.495 5.495 0.000) 7.771 3.181 ( -4.902 -4.902 0.000) 6.932 3.700 ( 12.810 12.810 0.000) 18.115 3.835 ( -6.789 -6.789 0.000) 9.602 4.272 ( 16.739 16.739 0.000) 23.672 4.378 ( 39.137 39.137 -0.000) 55.348 5.140 ( -3.758 -3.758 0.000) 5.315 5.670 ( 8.792 8.792 0.000) 12.433 5.998 ( 31.940 31.940 0.000) 45.170 6.255 ( 14.772 14.772 0.000) 20.891 6.338 ( 13.028 13.028 0.000) 18.424 7.535 ( 0.048 0.048 0.000) 0.068 7.619 ( -10.207 -10.207 0.000) 14.435 7.726 ( -6.153 -6.153 -0.000) 8.701 7.969 ( -8.375 -8.375 -0.000) 11.844 8.284 ( -3.490 -3.490 0.000) 4.936 8.450 ( 9.031 9.031 0.000) 12.772 8.755 ( 5.865 5.865 0.000) 8.294 10.126 ( -9.267 -9.267 0.000) 13.105 10.581 ( -14.292 -14.292 0.000) 20.212 11.056 ( 10.449 10.449 0.000) 14.777 11.307 ( 5.971 5.971 0.000) 8.444 11.615 ( -0.243 -0.243 0.000) 0.344 11.924 ( 0.028 0.028 0.000) 0.040 12.206 ( 6.902 6.902 0.000) 9.761 12.509 ( -1.936 -1.936 0.000) 2.738 16.003 ( -8.326 -8.326 0.000) 11.775 16.476 ( -11.848 -11.848 0.000) 16.755 16.602 ( -0.439 -0.439 0.000) 0.622 16.681 ( -4.286 -4.286 0.000) 6.062 19.133 ( 8.436 8.436 0.000) 11.930 19.321 ( 4.968 4.968 0.000) 7.026 26.813 ( -1.303 -1.303 0.000) 1.842 27.129 ( -10.786 -10.786 0.000) 15.253 28.812 ( 1.972 1.972 0.000) 2.788 29.207 ( -0.997 -0.997 0.000) 1.410 29.323 ( -1.674 -1.674 0.000) 2.367 29.471 ( -0.585 -0.585 0.000) 0.828 30.928 ( 14.310 14.310 0.000) 20.238 31.347 ( 0.931 0.931 0.000) 1.317 33.132 ( 20.921 20.921 0.000) 29.587 34.463 ( -5.325 -5.325 0.000) 7.530 ======================= Grid point 528 (101/105) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 18.466 2.827 0.000) 18.681 2.969 ( -16.863 0.940 0.000) 16.889 3.729 ( -2.313 -13.781 0.000) 13.974 3.803 ( -0.693 2.447 0.000) 2.544 4.628 ( 18.122 19.711 0.000) 26.776 4.963 ( 17.625 38.026 0.000) 41.912 5.109 ( 2.568 9.939 0.000) 10.266 5.590 ( -8.933 34.255 0.000) 35.401 6.519 ( 15.098 10.353 0.000) 18.307 6.738 ( 32.141 7.229 0.000) 32.944 6.756 ( 25.655 0.585 -0.000) 25.662 7.318 ( -17.326 -0.213 0.000) 17.327 7.507 ( -4.249 3.204 0.000) 5.322 7.550 ( -12.872 -2.975 0.000) 13.211 7.951 ( 4.960 -16.036 -0.000) 16.786 8.178 ( -5.737 -6.667 0.000) 8.796 8.637 ( 8.817 7.015 0.000) 11.267 8.821 ( 0.622 8.808 0.000) 8.830 9.997 ( -2.808 -15.331 0.000) 15.586 10.294 ( -14.743 -17.312 0.000) 22.739 11.253 ( 9.175 15.833 0.000) 18.300 11.391 ( 2.230 9.755 0.000) 10.007 11.660 ( 4.691 -4.448 0.000) 6.464 11.892 ( -3.776 -1.488 0.000) 4.058 12.314 ( 4.537 6.364 0.000) 7.816 12.459 ( -3.144 2.041 0.000) 3.749 15.900 ( -1.232 -8.368 0.000) 8.458 16.207 ( -14.267 -9.833 0.000) 17.327 16.599 ( 0.111 -2.616 0.000) 2.619 16.630 ( -1.671 -5.664 0.000) 5.906 19.285 ( 6.777 7.112 0.000) 9.824 19.390 ( 1.720 5.317 0.000) 5.589 26.804 ( 0.619 -1.809 0.000) 1.912 26.950 ( -7.453 -5.977 0.000) 9.553 28.883 ( 5.380 1.346 0.000) 5.546 29.149 ( -5.710 0.954 0.000) 5.789 29.306 ( 0.883 -3.344 0.000) 3.459 29.422 ( -3.680 -0.639 0.000) 3.735 31.172 ( 10.160 4.978 0.000) 11.313 31.353 ( -0.588 0.648 0.000) 0.875 33.581 ( 24.103 16.586 0.000) 29.258 34.307 ( -11.380 1.370 0.000) 11.462 ======================= Grid point 530 (102/105) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( -22.602 1.844 0.000) 22.677 2.573 ( 22.602 1.844 0.000) 22.677 3.748 ( -3.275 -8.213 0.000) 8.842 3.748 ( 3.275 -8.213 0.000) 8.842 4.920 ( -11.221 17.667 0.000) 20.929 4.920 ( 11.221 17.667 0.000) 20.929 5.369 ( -14.095 37.717 0.000) 40.264 5.369 ( 14.095 37.717 0.000) 40.264 6.847 ( -17.046 3.198 0.000) 17.344 6.847 ( 17.046 3.198 0.000) 17.344 7.193 ( -14.273 -3.798 0.000) 14.770 7.193 ( 14.273 -3.798 0.000) 14.770 7.349 ( -7.962 6.259 0.000) 10.128 7.349 ( 7.962 6.259 0.000) 10.128 8.071 ( -5.991 -11.733 0.000) 13.174 8.071 ( 5.991 -11.733 0.000) 13.174 8.774 ( -5.167 8.703 0.000) 10.122 8.774 ( 5.167 8.703 0.000) 10.122 10.054 ( -8.662 -18.229 0.000) 20.183 10.054 ( 8.662 -18.229 0.000) 20.183 11.380 ( -3.544 13.987 0.000) 14.429 11.380 ( 3.544 13.987 0.000) 14.429 11.781 ( -7.022 -3.545 0.000) 7.866 11.781 ( 7.022 -3.545 0.000) 7.866 12.392 ( -3.714 4.902 0.000) 6.150 12.392 ( 3.714 4.902 0.000) 6.150 15.975 ( -8.737 -9.222 0.000) 12.704 15.975 ( 8.737 -9.222 0.000) 12.704 16.607 ( -0.767 -4.513 0.000) 4.577 16.607 ( 0.767 -4.513 0.000) 4.577 19.380 ( -2.821 6.078 0.000) 6.701 19.380 ( 2.821 6.078 0.000) 6.701 26.844 ( -3.667 -3.171 0.000) 4.847 26.844 ( 3.667 -3.171 0.000) 4.847 29.012 ( -7.553 0.977 0.000) 7.616 29.012 ( 7.553 0.977 0.000) 7.616 29.351 ( -3.341 -2.114 0.000) 3.954 29.351 ( 3.341 -2.114 0.000) 3.954 31.310 ( -4.285 1.436 0.000) 4.519 31.310 ( 4.285 1.436 0.000) 4.519 34.010 ( -19.354 9.218 0.000) 21.437 34.010 ( 19.354 9.218 0.000) 21.437 ======================= Grid point 546 (103/105) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 14.793 14.793 0.000) 20.920 2.946 ( -6.108 -6.108 0.000) 8.637 3.472 ( -8.565 -8.565 0.000) 12.112 3.697 ( -10.574 -10.574 0.000) 14.954 5.001 ( 17.388 17.388 0.000) 24.590 5.249 ( 6.680 6.680 0.000) 9.447 5.634 ( 24.295 24.295 0.000) 34.358 5.999 ( 7.115 7.115 0.000) 10.062 6.804 ( 10.163 10.163 0.000) 14.373 6.804 ( 13.156 13.156 0.000) 18.605 6.996 ( 15.446 15.446 0.000) 21.844 7.209 ( -9.535 -9.535 0.000) 13.484 7.547 ( -0.590 -0.590 0.000) 0.834 7.629 ( -8.903 -8.903 -0.000) 12.591 7.630 ( 3.433 3.433 0.000) 4.855 8.013 ( -8.671 -8.671 0.000) 12.263 8.798 ( 8.627 8.627 0.000) 12.200 8.955 ( 4.064 4.064 0.000) 5.747 9.749 ( -8.959 -8.959 0.000) 12.669 9.962 ( -16.186 -16.186 0.000) 22.890 11.528 ( 4.378 4.378 0.000) 6.192 11.543 ( 12.513 12.513 0.000) 17.697 11.608 ( -0.064 -0.064 0.000) 0.090 11.866 ( -2.004 -2.004 0.000) 2.834 12.407 ( 3.466 3.466 0.000) 4.901 12.476 ( -0.175 -0.175 0.000) 0.248 15.771 ( -3.644 -3.644 0.000) 5.153 15.980 ( -12.211 -12.211 0.000) 17.269 16.559 ( -1.881 -1.881 -0.000) 2.661 16.559 ( -1.405 -1.405 0.000) 1.987 19.411 ( 5.453 5.453 0.000) 7.712 19.471 ( 2.621 2.621 0.000) 3.707 26.781 ( -0.374 -0.374 0.000) 0.530 26.851 ( -4.139 -4.139 0.000) 5.854 28.940 ( 4.569 4.569 0.000) 6.462 29.180 ( -0.476 -0.476 0.000) 0.673 29.211 ( -3.407 -3.407 0.000) 4.819 29.366 ( -4.585 -4.585 0.000) 6.484 31.272 ( 4.792 4.792 0.000) 6.777 31.360 ( -0.026 -0.026 0.000) 0.037 33.911 ( 16.398 16.398 0.000) 23.191 34.300 ( -2.868 -2.868 0.000) 4.056 ======================= Grid point 548 (104/105) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( -18.754 8.587 0.000) 20.626 2.679 ( 18.754 8.587 0.000) 20.626 3.492 ( -8.475 -15.454 0.000) 17.626 3.492 ( 8.475 -15.454 0.000) 17.626 5.249 ( -7.121 14.525 0.000) 16.176 5.249 ( 7.121 14.525 0.000) 16.176 5.956 ( -9.819 19.483 0.000) 21.818 5.956 ( 9.819 19.483 0.000) 21.818 6.959 ( -10.727 7.524 0.000) 13.102 6.959 ( 10.727 7.524 0.000) 13.102 7.131 ( -11.096 -0.898 0.000) 11.132 7.131 ( 11.096 -0.898 0.000) 11.132 7.469 ( -3.732 2.385 0.000) 4.429 7.469 ( 3.732 2.385 0.000) 4.429 7.852 ( -9.754 -7.459 0.000) 12.279 7.852 ( 9.754 -7.459 0.000) 12.279 8.942 ( -5.263 7.981 0.000) 9.560 8.942 ( 5.263 7.981 0.000) 9.560 9.722 ( -6.835 -15.240 0.000) 16.702 9.722 ( 6.835 -15.240 0.000) 16.702 11.576 ( -1.212 4.941 0.000) 5.087 11.576 ( 1.212 4.941 0.000) 5.087 11.774 ( -8.167 3.195 0.000) 8.770 11.774 ( 8.167 3.195 0.000) 8.770 12.456 ( -1.812 1.932 0.000) 2.649 12.456 ( 1.812 1.932 0.000) 2.649 15.793 ( -6.031 -8.254 0.000) 10.223 15.793 ( 6.031 -8.254 0.000) 10.223 16.544 ( -0.114 -1.962 0.000) 1.965 16.544 ( 0.114 -1.962 0.000) 1.965 19.482 ( -1.614 3.978 0.000) 4.293 19.482 ( 1.614 3.978 0.000) 4.293 26.794 ( -1.749 -1.842 0.000) 2.540 26.794 ( 1.749 -1.842 0.000) 2.540 29.056 ( -7.108 3.552 0.000) 7.946 29.056 ( 7.108 3.552 0.000) 7.946 29.271 ( -4.780 -5.698 0.000) 7.437 29.271 ( 4.780 -5.698 0.000) 7.437 31.341 ( -2.215 1.551 0.000) 2.704 31.341 ( 2.215 1.551 0.000) 2.704 34.175 ( -10.307 6.859 0.000) 12.380 34.175 ( 10.307 6.859 0.000) 12.380 ======================= Grid point 574 (105/105) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 3.291 ( -0.000 -0.000 0.000) 0.000 5.403 ( -0.000 -0.000 0.000) 0.000 5.403 ( 0.000 0.000 0.000) 0.000 6.128 ( 0.000 0.000 0.000) 0.000 6.128 ( 0.000 0.000 0.000) 0.000 7.024 ( 0.000 0.000 0.000) 0.000 7.024 ( 0.000 0.000 0.000) 0.000 7.200 ( 0.000 0.000 0.000) 0.000 7.200 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 9.038 ( 0.000 0.000 0.000) 0.000 9.038 ( -0.000 -0.000 0.000) 0.000 9.546 ( 0.000 0.000 0.000) 0.000 9.546 ( 0.000 0.000 0.000) 0.000 11.608 ( 0.000 0.000 0.000) 0.000 11.608 ( 0.000 0.000 0.000) 0.000 11.827 ( 0.000 0.000 0.000) 0.000 11.827 ( 0.000 0.000 0.000) 0.000 12.474 ( 0.000 0.000 0.000) 0.000 12.474 ( 0.000 0.000 0.000) 0.000 15.705 ( 0.000 0.000 0.000) 0.000 15.705 ( 0.000 0.000 0.000) 0.000 16.526 ( 0.000 0.000 0.000) 0.000 16.526 ( 0.000 0.000 0.000) 0.000 19.521 ( 0.000 0.000 0.000) 0.000 19.521 ( 0.000 0.000 0.000) 0.000 26.776 ( 0.000 0.000 0.000) 0.000 26.776 ( 0.000 0.000 0.000) 0.000 29.132 ( -0.000 -0.000 0.000) 0.000 29.132 ( 0.000 0.000 0.000) 0.000 29.170 ( 0.000 0.000 0.000) 0.000 29.170 ( 0.000 0.000 0.000) 0.000 31.358 ( 0.000 0.000 0.000) 0.000 31.358 ( 0.000 0.000 0.000) 0.000 34.245 ( -0.000 -0.000 0.000) 0.000 34.245 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/32256 10.0 1602.104 1602.104 742.862 -0.000 -0.000 0.000 3/32256 20.0 294.877 294.877 176.185 -0.000 -0.000 0.000 3/32256 30.0 158.411 158.411 79.603 -0.000 -0.000 0.000 3/32256 40.0 109.183 109.183 48.864 -0.000 -0.000 0.000 3/32256 50.0 82.268 82.268 34.913 0.000 -0.000 0.000 3/32256 60.0 65.228 65.228 27.108 0.000 -0.000 0.000 3/32256 70.0 53.648 53.648 22.158 0.000 0.000 0.000 3/32256 80.0 45.384 45.384 18.755 0.000 0.000 0.000 3/32256 90.0 39.253 39.253 16.279 0.000 0.000 0.000 3/32256 100.0 34.554 34.554 14.404 0.000 0.000 0.000 3/32256 110.0 30.853 30.853 12.941 0.000 0.000 0.000 3/32256 120.0 27.870 27.870 11.772 0.000 0.000 0.000 3/32256 130.0 25.418 25.418 10.823 0.000 0.000 0.000 3/32256 140.0 23.369 23.369 10.043 0.000 0.000 0.000 3/32256 150.0 21.632 21.632 9.394 0.000 0.000 0.000 3/32256 160.0 20.142 20.142 8.850 0.000 0.000 0.000 3/32256 170.0 18.849 18.849 8.391 0.000 0.000 0.000 3/32256 180.0 17.717 17.717 8.000 0.000 0.000 0.000 3/32256 190.0 16.718 16.718 7.664 0.000 0.000 0.000 3/32256 200.0 15.830 15.830 7.374 0.000 0.000 0.000 3/32256 210.0 15.035 15.035 7.122 0.000 0.000 0.000 3/32256 220.0 14.319 14.319 6.900 0.000 0.000 0.000 3/32256 230.0 13.672 13.672 6.703 0.000 0.000 0.000 3/32256 240.0 13.083 13.083 6.527 0.000 0.000 0.000 3/32256 250.0 12.546 12.546 6.368 0.000 0.000 0.000 3/32256 260.0 12.053 12.053 6.224 0.000 0.000 0.000 3/32256 270.0 11.599 11.599 6.091 0.000 0.000 0.000 3/32256 280.0 11.180 11.180 5.968 0.000 0.000 0.000 3/32256 290.0 10.791 10.791 5.854 0.000 0.000 0.000 3/32256 300.0 10.431 10.431 5.746 0.000 0.000 0.000 3/32256 310.0 10.094 10.094 5.645 0.000 0.000 0.000 3/32256 320.0 9.780 9.780 5.548 0.000 0.000 0.000 3/32256 330.0 9.486 9.486 5.456 0.000 0.000 0.000 3/32256 340.0 9.210 9.210 5.368 0.000 0.000 0.000 3/32256 350.0 8.950 8.950 5.283 0.000 0.000 0.000 3/32256 360.0 8.706 8.706 5.201 0.000 0.000 0.000 3/32256 370.0 8.475 8.475 5.122 0.000 0.000 0.000 3/32256 380.0 8.256 8.256 5.046 0.000 0.000 0.000 3/32256 390.0 8.049 8.049 4.971 0.000 0.000 0.000 3/32256 400.0 7.852 7.852 4.899 0.000 0.000 0.000 3/32256 410.0 7.665 7.665 4.828 0.000 0.000 0.000 3/32256 420.0 7.487 7.487 4.759 0.000 0.000 0.000 3/32256 430.0 7.318 7.318 4.692 0.000 0.000 0.000 3/32256 440.0 7.156 7.156 4.627 0.000 0.000 0.000 3/32256 450.0 7.002 7.002 4.563 0.000 0.000 0.000 3/32256 460.0 6.854 6.854 4.500 0.000 0.000 0.000 3/32256 470.0 6.712 6.712 4.439 0.000 0.000 0.000 3/32256 480.0 6.577 6.577 4.379 0.000 0.000 0.000 3/32256 490.0 6.447 6.447 4.321 0.000 0.000 0.000 3/32256 500.0 6.322 6.322 4.263 0.000 0.000 0.000 3/32256 510.0 6.202 6.202 4.207 0.000 0.000 0.000 3/32256 520.0 6.086 6.086 4.152 0.000 0.000 0.000 3/32256 530.0 5.975 5.975 4.099 0.000 0.000 0.000 3/32256 540.0 5.868 5.868 4.046 0.000 0.000 0.000 3/32256 550.0 5.764 5.764 3.995 0.000 0.000 0.000 3/32256 560.0 5.664 5.664 3.944 0.000 0.000 0.000 3/32256 570.0 5.568 5.568 3.895 0.000 0.000 0.000 3/32256 580.0 5.475 5.475 3.846 0.000 0.000 0.000 3/32256 590.0 5.385 5.385 3.799 0.000 0.000 0.000 3/32256 600.0 5.298 5.298 3.753 0.000 0.000 0.000 3/32256 610.0 5.214 5.214 3.707 0.000 0.000 0.000 3/32256 620.0 5.132 5.132 3.662 0.000 0.000 0.000 3/32256 630.0 5.053 5.053 3.619 0.000 0.000 0.000 3/32256 640.0 4.977 4.977 3.576 0.000 0.000 0.000 3/32256 650.0 4.902 4.902 3.534 0.000 0.000 0.000 3/32256 660.0 4.830 4.830 3.493 0.000 0.000 0.000 3/32256 670.0 4.760 4.760 3.453 0.000 0.000 0.000 3/32256 680.0 4.692 4.692 3.413 0.000 0.000 0.000 3/32256 690.0 4.626 4.626 3.374 0.000 0.000 0.000 3/32256 700.0 4.562 4.562 3.336 0.000 0.000 0.000 3/32256 710.0 4.499 4.499 3.299 0.000 0.000 0.000 3/32256 720.0 4.439 4.439 3.263 0.000 0.000 0.000 3/32256 730.0 4.380 4.380 3.227 0.000 0.000 0.000 3/32256 740.0 4.322 4.322 3.192 0.000 0.000 0.000 3/32256 750.0 4.266 4.266 3.157 0.000 0.000 0.000 3/32256 760.0 4.211 4.211 3.123 0.000 0.000 0.000 3/32256 770.0 4.158 4.158 3.090 0.000 0.000 0.000 3/32256 780.0 4.106 4.106 3.058 0.000 0.000 0.000 3/32256 790.0 4.055 4.055 3.026 0.000 0.000 0.000 3/32256 800.0 4.006 4.006 2.994 0.000 0.000 0.000 3/32256 810.0 3.957 3.957 2.964 0.000 0.000 0.000 3/32256 820.0 3.910 3.910 2.933 0.000 0.000 0.000 3/32256 830.0 3.864 3.864 2.904 0.000 0.000 0.000 3/32256 840.0 3.819 3.819 2.875 0.000 0.000 0.000 3/32256 850.0 3.776 3.776 2.846 0.000 0.000 0.000 3/32256 860.0 3.733 3.733 2.818 0.000 0.000 0.000 3/32256 870.0 3.691 3.691 2.790 0.000 0.000 0.000 3/32256 880.0 3.650 3.650 2.763 0.000 0.000 0.000 3/32256 890.0 3.610 3.610 2.737 0.000 0.000 0.000 3/32256 900.0 3.570 3.570 2.711 0.000 0.000 0.000 3/32256 910.0 3.532 3.532 2.685 0.000 0.000 0.000 3/32256 920.0 3.494 3.494 2.660 0.000 0.000 0.000 3/32256 930.0 3.457 3.457 2.635 0.000 0.000 0.000 3/32256 940.0 3.421 3.421 2.611 0.000 0.000 0.000 3/32256 950.0 3.386 3.386 2.587 0.000 0.000 0.000 3/32256 960.0 3.352 3.352 2.563 0.000 0.000 0.000 3/32256 970.0 3.318 3.318 2.540 0.000 0.000 0.000 3/32256 980.0 3.284 3.284 2.517 0.000 0.000 0.000 3/32256 990.0 3.252 3.252 2.495 0.000 0.000 0.000 3/32256 1000.0 3.220 3.220 2.473 0.000 0.000 0.000 3/32256 Thermal conductivity related properties were written into "kappa-m8812.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:31:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|