----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:19:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.075616125000000 2.075616125000000 10.863393860000000 b 2.075616125000000 -2.075616125000000 10.863393860000000 c 2.075616125000000 2.075616125000000 -10.863393860000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 *2 Ba 0.31425027290765 0.31425027290765 0.00000000000000 137.327 3 Ba 0.68574972709235 0.68574972709235 0.00000000000000 137.327 *4 Hf 0.09666756179482 0.09666756179482 0.00000000000000 178.490 5 Hf 0.90333243820518 0.90333243820518 0.00000000000000 178.490 *6 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *7 O 0.40436657543556 0.90436657543556 0.50000000000000 15.999 8 O 0.09563342456444 0.59563342456444 0.50000000000000 15.999 *9 O 0.19192015092511 0.19192015092511 0.00000000000000 15.999 10 O 0.80807984907489 0.80807984907489 0.00000000000000 15.999 11 O 0.90436657543556 0.40436657543556 0.50000000000000 15.999 12 O 0.59563342456444 0.09563342456444 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.151232250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.151232250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.726787720000001 Atomic positions (fractional): *1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 1 *2 Ba 0.00000000000000 0.00000000000000 0.31425027290765 137.327 > 2 3 Ba 0.50000000000000 0.50000000000000 0.18574972709235 137.327 > 3 4 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 5 Ba 0.50000000000000 0.50000000000000 0.81425027290765 137.327 > 2 6 Ba 0.00000000000000 0.00000000000000 0.68574972709235 137.327 > 3 *7 Hf 0.00000000000000 0.00000000000000 0.09666756179482 178.490 > 4 8 Hf 0.50000000000000 0.50000000000000 0.40333243820518 178.490 > 5 9 Hf 0.50000000000000 0.50000000000000 0.59666756179482 178.490 > 4 10 Hf 0.00000000000000 0.00000000000000 0.90333243820518 178.490 > 5 *11 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 6 *12 O 0.50000000000000 0.00000000000000 0.40436657543556 15.999 > 7 13 O 0.50000000000000 0.00000000000000 0.09563342456444 15.999 > 8 *14 O 0.00000000000000 0.00000000000000 0.19192015092511 15.999 > 9 15 O 0.50000000000000 0.50000000000000 0.30807984907489 15.999 > 10 16 O 0.00000000000000 0.50000000000000 0.40436657543556 15.999 > 11 17 O 0.00000000000000 0.50000000000000 0.09563342456444 15.999 > 12 18 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 6 19 O 0.00000000000000 0.50000000000000 0.90436657543556 15.999 > 7 20 O 0.00000000000000 0.50000000000000 0.59563342456444 15.999 > 8 21 O 0.50000000000000 0.50000000000000 0.69192015092511 15.999 > 9 22 O 0.00000000000000 0.00000000000000 0.80807984907489 15.999 > 10 23 O 0.50000000000000 0.00000000000000 0.90436657543556 15.999 > 11 24 O 0.50000000000000 0.00000000000000 0.59563342456444 15.999 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.302464499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.302464499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.726787720000001 Atomic positions (fractional): *1 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 *5 Ba 0.00000000000000 0.00000000000000 0.31425027290765 137.327 > 2 6 Ba 0.50000000000000 0.00000000000000 0.31425027290765 137.327 > 2 7 Ba 0.00000000000000 0.50000000000000 0.31425027290765 137.327 > 2 8 Ba 0.50000000000000 0.50000000000000 0.31425027290765 137.327 > 2 9 Ba 0.25000000000000 0.25000000000000 0.18574972709235 137.327 > 3 10 Ba 0.75000000000000 0.25000000000000 0.18574972709235 137.327 > 3 11 Ba 0.25000000000000 0.75000000000000 0.18574972709235 137.327 > 3 12 Ba 0.75000000000000 0.75000000000000 0.18574972709235 137.327 > 3 13 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 14 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 15 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 16 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 17 Ba 0.25000000000000 0.25000000000000 0.81425027290765 137.327 > 2 18 Ba 0.75000000000000 0.25000000000000 0.81425027290765 137.327 > 2 19 Ba 0.25000000000000 0.75000000000000 0.81425027290765 137.327 > 2 20 Ba 0.75000000000000 0.75000000000000 0.81425027290765 137.327 > 2 21 Ba 0.00000000000000 0.00000000000000 0.68574972709235 137.327 > 3 22 Ba 0.50000000000000 0.00000000000000 0.68574972709235 137.327 > 3 23 Ba 0.00000000000000 0.50000000000000 0.68574972709235 137.327 > 3 24 Ba 0.50000000000000 0.50000000000000 0.68574972709235 137.327 > 3 *25 Hf 0.00000000000000 0.00000000000000 0.09666756179482 178.490 > 4 26 Hf 0.50000000000000 0.00000000000000 0.09666756179482 178.490 > 4 27 Hf 0.00000000000000 0.50000000000000 0.09666756179482 178.490 > 4 28 Hf 0.50000000000000 0.50000000000000 0.09666756179482 178.490 > 4 29 Hf 0.25000000000000 0.25000000000000 0.40333243820518 178.490 > 5 30 Hf 0.75000000000000 0.25000000000000 0.40333243820518 178.490 > 5 31 Hf 0.25000000000000 0.75000000000000 0.40333243820518 178.490 > 5 32 Hf 0.75000000000000 0.75000000000000 0.40333243820518 178.490 > 5 33 Hf 0.25000000000000 0.25000000000000 0.59666756179482 178.490 > 4 34 Hf 0.75000000000000 0.25000000000000 0.59666756179482 178.490 > 4 35 Hf 0.25000000000000 0.75000000000000 0.59666756179482 178.490 > 4 36 Hf 0.75000000000000 0.75000000000000 0.59666756179482 178.490 > 4 37 Hf 0.00000000000000 0.00000000000000 0.90333243820518 178.490 > 5 38 Hf 0.50000000000000 0.00000000000000 0.90333243820518 178.490 > 5 39 Hf 0.00000000000000 0.50000000000000 0.90333243820518 178.490 > 5 40 Hf 0.50000000000000 0.50000000000000 0.90333243820518 178.490 > 5 *41 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 6 42 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 6 43 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 6 44 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 6 *45 O 0.25000000000000 0.00000000000000 0.40436657543556 15.999 > 7 46 O 0.75000000000000 0.00000000000000 0.40436657543556 15.999 > 7 47 O 0.25000000000000 0.50000000000000 0.40436657543556 15.999 > 7 48 O 0.75000000000000 0.50000000000000 0.40436657543556 15.999 > 7 49 O 0.25000000000000 0.00000000000000 0.09563342456444 15.999 > 8 50 O 0.75000000000000 0.00000000000000 0.09563342456444 15.999 > 8 51 O 0.25000000000000 0.50000000000000 0.09563342456444 15.999 > 8 52 O 0.75000000000000 0.50000000000000 0.09563342456444 15.999 > 8 *53 O 0.00000000000000 0.00000000000000 0.19192015092511 15.999 > 9 54 O 0.50000000000000 0.00000000000000 0.19192015092511 15.999 > 9 55 O 0.00000000000000 0.50000000000000 0.19192015092511 15.999 > 9 56 O 0.50000000000000 0.50000000000000 0.19192015092511 15.999 > 9 57 O 0.25000000000000 0.25000000000000 0.30807984907489 15.999 > 10 58 O 0.75000000000000 0.25000000000000 0.30807984907489 15.999 > 10 59 O 0.25000000000000 0.75000000000000 0.30807984907489 15.999 > 10 60 O 0.75000000000000 0.75000000000000 0.30807984907489 15.999 > 10 61 O 0.00000000000000 0.25000000000000 0.40436657543556 15.999 > 11 62 O 0.50000000000000 0.25000000000000 0.40436657543556 15.999 > 11 63 O 0.00000000000000 0.75000000000000 0.40436657543556 15.999 > 11 64 O 0.50000000000000 0.75000000000000 0.40436657543556 15.999 > 11 65 O 0.00000000000000 0.25000000000000 0.09563342456444 15.999 > 12 66 O 0.50000000000000 0.25000000000000 0.09563342456444 15.999 > 12 67 O 0.00000000000000 0.75000000000000 0.09563342456444 15.999 > 12 68 O 0.50000000000000 0.75000000000000 0.09563342456444 15.999 > 12 69 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 6 70 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 6 71 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 6 72 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 6 73 O 0.00000000000000 0.25000000000000 0.90436657543556 15.999 > 7 74 O 0.50000000000000 0.25000000000000 0.90436657543556 15.999 > 7 75 O 0.00000000000000 0.75000000000000 0.90436657543556 15.999 > 7 76 O 0.50000000000000 0.75000000000000 0.90436657543556 15.999 > 7 77 O 0.00000000000000 0.25000000000000 0.59563342456444 15.999 > 8 78 O 0.50000000000000 0.25000000000000 0.59563342456444 15.999 > 8 79 O 0.00000000000000 0.75000000000000 0.59563342456444 15.999 > 8 80 O 0.50000000000000 0.75000000000000 0.59563342456444 15.999 > 8 81 O 0.25000000000000 0.25000000000000 0.69192015092511 15.999 > 9 82 O 0.75000000000000 0.25000000000000 0.69192015092511 15.999 > 9 83 O 0.25000000000000 0.75000000000000 0.69192015092511 15.999 > 9 84 O 0.75000000000000 0.75000000000000 0.69192015092511 15.999 > 9 85 O 0.00000000000000 0.00000000000000 0.80807984907489 15.999 > 10 86 O 0.50000000000000 0.00000000000000 0.80807984907489 15.999 > 10 87 O 0.00000000000000 0.50000000000000 0.80807984907489 15.999 > 10 88 O 0.50000000000000 0.50000000000000 0.80807984907489 15.999 > 10 89 O 0.25000000000000 0.00000000000000 0.90436657543556 15.999 > 11 90 O 0.75000000000000 0.00000000000000 0.90436657543556 15.999 > 11 91 O 0.25000000000000 0.50000000000000 0.90436657543556 15.999 > 11 92 O 0.75000000000000 0.50000000000000 0.90436657543556 15.999 > 11 93 O 0.25000000000000 0.00000000000000 0.59563342456444 15.999 > 12 94 O 0.75000000000000 0.00000000000000 0.59563342456444 15.999 > 12 95 O 0.25000000000000 0.50000000000000 0.59563342456444 15.999 > 12 96 O 0.75000000000000 0.50000000000000 0.59563342456444 15.999 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5383284 0.0000000 0.0000000 0.0000000 4.5383284 0.0000000 0.0000000 0.0000000 4.5730957 -------------------------- Born effective charges -------------------------- 1 Ba 2.7794822 0.0000000 0.0000000 0.0000000 2.7794822 0.0000000 0.0000000 0.0000000 2.6682983 2 Ba 2.5547788 0.0000000 0.0000000 0.0000000 2.5547788 0.0000000 0.0000000 0.0000000 2.9523489 3 Ba 2.5547788 0.0000000 0.0000000 0.0000000 2.5547788 0.0000000 0.0000000 0.0000000 2.9523489 4 Hf 5.7154440 0.0000000 0.0000000 0.0000000 5.7154440 0.0000000 0.0000000 0.0000000 5.3283834 5 Hf 5.7154440 0.0000000 0.0000000 0.0000000 5.7154440 0.0000000 0.0000000 0.0000000 5.3283834 6 O -2.0500447 0.0000000 0.0000000 0.0000000 -2.0500447 0.0000000 0.0000000 0.0000000 -4.3568231 7 O -2.0379792 0.0000000 0.0000000 0.0000000 -4.4869662 0.0000000 0.0000000 0.0000000 -1.8749580 8 O -4.4869662 0.0000000 0.0000000 0.0000000 -2.0379792 0.0000000 0.0000000 0.0000000 -1.8749580 9 O -2.1099962 0.0000000 0.0000000 0.0000000 -2.1099962 0.0000000 0.0000000 0.0000000 -3.6865540 10 O -2.1099962 0.0000000 0.0000000 0.0000000 -2.1099962 0.0000000 0.0000000 0.0000000 -3.6865540 11 O -4.4869662 0.0000000 0.0000000 0.0000000 -2.0379792 0.0000000 0.0000000 0.0000000 -1.8749580 12 O -2.0379792 0.0000000 0.0000000 0.0000000 -4.4869662 0.0000000 0.0000000 0.0000000 -1.8749580 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6444/6444 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 462 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (462, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (6, 6), data: True |-- (19, 19), data: True |-- (102, 102), data: True |-- (134, 128), data: True |-- (199, 192), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.309 Solver_block: 160 / 160 - Time: 0.232 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.550 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6444/6444 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 462 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (462, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (6, 6), data: True |-- (19, 19), data: True |-- (102, 102), data: True |-- (134, 128), data: True |-- (199, 192), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:19:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:19:11]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.075616125000000 2.075616125000000 10.863393860000000 b 2.075616125000000 -2.075616125000000 10.863393860000000 c 2.075616125000000 2.075616125000000 -10.863393860000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.31425027290765 0.31425027290765 0.00000000000000 137.327 3 Ba 0.68574972709235 0.68574972709235 0.00000000000000 137.327 4 Hf 0.09666756179482 0.09666756179482 0.00000000000000 178.490 5 Hf 0.90333243820518 0.90333243820518 0.00000000000000 178.490 6 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 7 O 0.40436657543556 0.90436657543556 0.50000000000000 15.999 8 O 0.09563342456444 0.59563342456444 0.50000000000000 15.999 9 O 0.19192015092511 0.19192015092511 0.00000000000000 15.999 10 O 0.80807984907489 0.80807984907489 0.00000000000000 15.999 11 O 0.90436657543556 0.40436657543556 0.50000000000000 15.999 12 O 0.59563342456444 0.09563342456444 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.302464499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.302464499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.726787720000001 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.31425027290765 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.31425027290765 137.327 > 5 7 Ba 0.00000000000000 0.50000000000000 0.31425027290765 137.327 > 5 8 Ba 0.50000000000000 0.50000000000000 0.31425027290765 137.327 > 5 9 Ba 0.25000000000000 0.25000000000000 0.18574972709235 137.327 > 9 10 Ba 0.75000000000000 0.25000000000000 0.18574972709235 137.327 > 9 11 Ba 0.25000000000000 0.75000000000000 0.18574972709235 137.327 > 9 12 Ba 0.75000000000000 0.75000000000000 0.18574972709235 137.327 > 9 13 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 14 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 15 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 16 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 17 Ba 0.25000000000000 0.25000000000000 0.81425027290765 137.327 > 5 18 Ba 0.75000000000000 0.25000000000000 0.81425027290765 137.327 > 5 19 Ba 0.25000000000000 0.75000000000000 0.81425027290765 137.327 > 5 20 Ba 0.75000000000000 0.75000000000000 0.81425027290765 137.327 > 5 21 Ba 0.00000000000000 0.00000000000000 0.68574972709235 137.327 > 9 22 Ba 0.50000000000000 0.00000000000000 0.68574972709235 137.327 > 9 23 Ba 0.00000000000000 0.50000000000000 0.68574972709235 137.327 > 9 24 Ba 0.50000000000000 0.50000000000000 0.68574972709235 137.327 > 9 25 Hf 0.00000000000000 0.00000000000000 0.09666756179482 178.490 > 25 26 Hf 0.50000000000000 0.00000000000000 0.09666756179482 178.490 > 25 27 Hf 0.00000000000000 0.50000000000000 0.09666756179482 178.490 > 25 28 Hf 0.50000000000000 0.50000000000000 0.09666756179482 178.490 > 25 29 Hf 0.25000000000000 0.25000000000000 0.40333243820518 178.490 > 29 30 Hf 0.75000000000000 0.25000000000000 0.40333243820518 178.490 > 29 31 Hf 0.25000000000000 0.75000000000000 0.40333243820518 178.490 > 29 32 Hf 0.75000000000000 0.75000000000000 0.40333243820518 178.490 > 29 33 Hf 0.25000000000000 0.25000000000000 0.59666756179482 178.490 > 25 34 Hf 0.75000000000000 0.25000000000000 0.59666756179482 178.490 > 25 35 Hf 0.25000000000000 0.75000000000000 0.59666756179482 178.490 > 25 36 Hf 0.75000000000000 0.75000000000000 0.59666756179482 178.490 > 25 37 Hf 0.00000000000000 0.00000000000000 0.90333243820518 178.490 > 29 38 Hf 0.50000000000000 0.00000000000000 0.90333243820518 178.490 > 29 39 Hf 0.00000000000000 0.50000000000000 0.90333243820518 178.490 > 29 40 Hf 0.50000000000000 0.50000000000000 0.90333243820518 178.490 > 29 41 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 41 42 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 41 43 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 41 44 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 41 45 O 0.25000000000000 0.00000000000000 0.40436657543556 15.999 > 45 46 O 0.75000000000000 0.00000000000000 0.40436657543556 15.999 > 45 47 O 0.25000000000000 0.50000000000000 0.40436657543556 15.999 > 45 48 O 0.75000000000000 0.50000000000000 0.40436657543556 15.999 > 45 49 O 0.25000000000000 0.00000000000000 0.09563342456444 15.999 > 49 50 O 0.75000000000000 0.00000000000000 0.09563342456444 15.999 > 49 51 O 0.25000000000000 0.50000000000000 0.09563342456444 15.999 > 49 52 O 0.75000000000000 0.50000000000000 0.09563342456444 15.999 > 49 53 O 0.00000000000000 0.00000000000000 0.19192015092511 15.999 > 53 54 O 0.50000000000000 0.00000000000000 0.19192015092511 15.999 > 53 55 O 0.00000000000000 0.50000000000000 0.19192015092511 15.999 > 53 56 O 0.50000000000000 0.50000000000000 0.19192015092511 15.999 > 53 57 O 0.25000000000000 0.25000000000000 0.30807984907489 15.999 > 57 58 O 0.75000000000000 0.25000000000000 0.30807984907489 15.999 > 57 59 O 0.25000000000000 0.75000000000000 0.30807984907489 15.999 > 57 60 O 0.75000000000000 0.75000000000000 0.30807984907489 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.40436657543556 15.999 > 61 62 O 0.50000000000000 0.25000000000000 0.40436657543556 15.999 > 61 63 O 0.00000000000000 0.75000000000000 0.40436657543556 15.999 > 61 64 O 0.50000000000000 0.75000000000000 0.40436657543556 15.999 > 61 65 O 0.00000000000000 0.25000000000000 0.09563342456444 15.999 > 65 66 O 0.50000000000000 0.25000000000000 0.09563342456444 15.999 > 65 67 O 0.00000000000000 0.75000000000000 0.09563342456444 15.999 > 65 68 O 0.50000000000000 0.75000000000000 0.09563342456444 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 41 70 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 41 71 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 41 72 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 41 73 O 0.00000000000000 0.25000000000000 0.90436657543556 15.999 > 45 74 O 0.50000000000000 0.25000000000000 0.90436657543556 15.999 > 45 75 O 0.00000000000000 0.75000000000000 0.90436657543556 15.999 > 45 76 O 0.50000000000000 0.75000000000000 0.90436657543556 15.999 > 45 77 O 0.00000000000000 0.25000000000000 0.59563342456444 15.999 > 49 78 O 0.50000000000000 0.25000000000000 0.59563342456444 15.999 > 49 79 O 0.00000000000000 0.75000000000000 0.59563342456444 15.999 > 49 80 O 0.50000000000000 0.75000000000000 0.59563342456444 15.999 > 49 81 O 0.25000000000000 0.25000000000000 0.69192015092511 15.999 > 53 82 O 0.75000000000000 0.25000000000000 0.69192015092511 15.999 > 53 83 O 0.25000000000000 0.75000000000000 0.69192015092511 15.999 > 53 84 O 0.75000000000000 0.75000000000000 0.69192015092511 15.999 > 53 85 O 0.00000000000000 0.00000000000000 0.80807984907489 15.999 > 57 86 O 0.50000000000000 0.00000000000000 0.80807984907489 15.999 > 57 87 O 0.00000000000000 0.50000000000000 0.80807984907489 15.999 > 57 88 O 0.50000000000000 0.50000000000000 0.80807984907489 15.999 > 57 89 O 0.25000000000000 0.00000000000000 0.90436657543556 15.999 > 61 90 O 0.75000000000000 0.00000000000000 0.90436657543556 15.999 > 61 91 O 0.25000000000000 0.50000000000000 0.90436657543556 15.999 > 61 92 O 0.75000000000000 0.50000000000000 0.90436657543556 15.999 > 61 93 O 0.25000000000000 0.00000000000000 0.59563342456444 15.999 > 65 94 O 0.75000000000000 0.00000000000000 0.59563342456444 15.999 > 65 95 O 0.25000000000000 0.50000000000000 0.59563342456444 15.999 > 65 96 O 0.75000000000000 0.50000000000000 0.59563342456444 15.999 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5383284 0.0000000 0.0000000 0.0000000 4.5383284 0.0000000 0.0000000 0.0000000 4.5730957 -------------------------- Born effective charges -------------------------- 1 Ba 2.7794822 0.0000000 0.0000000 0.0000000 2.7794822 0.0000000 0.0000000 0.0000000 2.6682983 2 Ba 2.5547788 0.0000000 0.0000000 0.0000000 2.5547788 0.0000000 0.0000000 0.0000000 2.9523489 3 Ba 2.5547788 0.0000000 0.0000000 0.0000000 2.5547788 0.0000000 0.0000000 0.0000000 2.9523489 4 Hf 5.7154440 0.0000000 0.0000000 0.0000000 5.7154440 0.0000000 0.0000000 0.0000000 5.3283834 5 Hf 5.7154440 0.0000000 0.0000000 0.0000000 5.7154440 0.0000000 0.0000000 0.0000000 5.3283834 6 O -2.0500447 0.0000000 0.0000000 0.0000000 -2.0500447 0.0000000 0.0000000 0.0000000 -4.3568231 7 O -2.0379792 0.0000000 0.0000000 0.0000000 -4.4869662 0.0000000 0.0000000 0.0000000 -1.8749580 8 O -4.4869662 0.0000000 0.0000000 0.0000000 -2.0379792 0.0000000 0.0000000 0.0000000 -1.8749580 9 O -2.1099962 0.0000000 0.0000000 0.0000000 -2.1099962 0.0000000 0.0000000 0.0000000 -3.6865540 10 O -2.1099962 0.0000000 0.0000000 0.0000000 -2.1099962 0.0000000 0.0000000 0.0000000 -3.6865540 11 O -4.4869662 0.0000000 0.0000000 0.0000000 -2.0379792 0.0000000 0.0000000 0.0000000 -1.8749580 12 O -2.0379792 0.0000000 0.0000000 0.0000000 -4.4869662 0.0000000 0.0000000 0.0000000 -1.8749580 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, 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[ 25, 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[ 41, 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[ 45, 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[ 53, 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: -0.00000013 (xzx) -0.00000013 (xzx) -0.00000013 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:19:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:19:19]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.075616125000000 2.075616125000000 10.863393860000000 b 2.075616125000000 -2.075616125000000 10.863393860000000 c 2.075616125000000 2.075616125000000 -10.863393860000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 2 Ba 0.31425027290765 0.31425027290765 0.00000000000000 137.327 3 Ba 0.68574972709235 0.68574972709235 0.00000000000000 137.327 4 Hf 0.09666756179482 0.09666756179482 0.00000000000000 178.490 5 Hf 0.90333243820518 0.90333243820518 0.00000000000000 178.490 6 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 7 O 0.40436657543556 0.90436657543556 0.50000000000000 15.999 8 O 0.09563342456444 0.59563342456444 0.50000000000000 15.999 9 O 0.19192015092511 0.19192015092511 0.00000000000000 15.999 10 O 0.80807984907489 0.80807984907489 0.00000000000000 15.999 11 O 0.90436657543556 0.40436657543556 0.50000000000000 15.999 12 O 0.59563342456444 0.09563342456444 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.302464499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.302464499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.726787720000001 Atomic positions (fractional): 1 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 1 2 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 1 3 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 1 4 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.31425027290765 137.327 > 5 6 Ba 0.50000000000000 0.00000000000000 0.31425027290765 137.327 > 5 7 Ba 0.00000000000000 0.50000000000000 0.31425027290765 137.327 > 5 8 Ba 0.50000000000000 0.50000000000000 0.31425027290765 137.327 > 5 9 Ba 0.25000000000000 0.25000000000000 0.18574972709235 137.327 > 9 10 Ba 0.75000000000000 0.25000000000000 0.18574972709235 137.327 > 9 11 Ba 0.25000000000000 0.75000000000000 0.18574972709235 137.327 > 9 12 Ba 0.75000000000000 0.75000000000000 0.18574972709235 137.327 > 9 13 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 14 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 1 15 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 1 16 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 1 17 Ba 0.25000000000000 0.25000000000000 0.81425027290765 137.327 > 5 18 Ba 0.75000000000000 0.25000000000000 0.81425027290765 137.327 > 5 19 Ba 0.25000000000000 0.75000000000000 0.81425027290765 137.327 > 5 20 Ba 0.75000000000000 0.75000000000000 0.81425027290765 137.327 > 5 21 Ba 0.00000000000000 0.00000000000000 0.68574972709235 137.327 > 9 22 Ba 0.50000000000000 0.00000000000000 0.68574972709235 137.327 > 9 23 Ba 0.00000000000000 0.50000000000000 0.68574972709235 137.327 > 9 24 Ba 0.50000000000000 0.50000000000000 0.68574972709235 137.327 > 9 25 Hf 0.00000000000000 0.00000000000000 0.09666756179482 178.490 > 25 26 Hf 0.50000000000000 0.00000000000000 0.09666756179482 178.490 > 25 27 Hf 0.00000000000000 0.50000000000000 0.09666756179482 178.490 > 25 28 Hf 0.50000000000000 0.50000000000000 0.09666756179482 178.490 > 25 29 Hf 0.25000000000000 0.25000000000000 0.40333243820518 178.490 > 29 30 Hf 0.75000000000000 0.25000000000000 0.40333243820518 178.490 > 29 31 Hf 0.25000000000000 0.75000000000000 0.40333243820518 178.490 > 29 32 Hf 0.75000000000000 0.75000000000000 0.40333243820518 178.490 > 29 33 Hf 0.25000000000000 0.25000000000000 0.59666756179482 178.490 > 25 34 Hf 0.75000000000000 0.25000000000000 0.59666756179482 178.490 > 25 35 Hf 0.25000000000000 0.75000000000000 0.59666756179482 178.490 > 25 36 Hf 0.75000000000000 0.75000000000000 0.59666756179482 178.490 > 25 37 Hf 0.00000000000000 0.00000000000000 0.90333243820518 178.490 > 29 38 Hf 0.50000000000000 0.00000000000000 0.90333243820518 178.490 > 29 39 Hf 0.00000000000000 0.50000000000000 0.90333243820518 178.490 > 29 40 Hf 0.50000000000000 0.50000000000000 0.90333243820518 178.490 > 29 41 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 41 42 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 41 43 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 41 44 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 41 45 O 0.25000000000000 0.00000000000000 0.40436657543556 15.999 > 45 46 O 0.75000000000000 0.00000000000000 0.40436657543556 15.999 > 45 47 O 0.25000000000000 0.50000000000000 0.40436657543556 15.999 > 45 48 O 0.75000000000000 0.50000000000000 0.40436657543556 15.999 > 45 49 O 0.25000000000000 0.00000000000000 0.09563342456444 15.999 > 49 50 O 0.75000000000000 0.00000000000000 0.09563342456444 15.999 > 49 51 O 0.25000000000000 0.50000000000000 0.09563342456444 15.999 > 49 52 O 0.75000000000000 0.50000000000000 0.09563342456444 15.999 > 49 53 O 0.00000000000000 0.00000000000000 0.19192015092511 15.999 > 53 54 O 0.50000000000000 0.00000000000000 0.19192015092511 15.999 > 53 55 O 0.00000000000000 0.50000000000000 0.19192015092511 15.999 > 53 56 O 0.50000000000000 0.50000000000000 0.19192015092511 15.999 > 53 57 O 0.25000000000000 0.25000000000000 0.30807984907489 15.999 > 57 58 O 0.75000000000000 0.25000000000000 0.30807984907489 15.999 > 57 59 O 0.25000000000000 0.75000000000000 0.30807984907489 15.999 > 57 60 O 0.75000000000000 0.75000000000000 0.30807984907489 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.40436657543556 15.999 > 61 62 O 0.50000000000000 0.25000000000000 0.40436657543556 15.999 > 61 63 O 0.00000000000000 0.75000000000000 0.40436657543556 15.999 > 61 64 O 0.50000000000000 0.75000000000000 0.40436657543556 15.999 > 61 65 O 0.00000000000000 0.25000000000000 0.09563342456444 15.999 > 65 66 O 0.50000000000000 0.25000000000000 0.09563342456444 15.999 > 65 67 O 0.00000000000000 0.75000000000000 0.09563342456444 15.999 > 65 68 O 0.50000000000000 0.75000000000000 0.09563342456444 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 41 70 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 41 71 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 41 72 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 41 73 O 0.00000000000000 0.25000000000000 0.90436657543556 15.999 > 45 74 O 0.50000000000000 0.25000000000000 0.90436657543556 15.999 > 45 75 O 0.00000000000000 0.75000000000000 0.90436657543556 15.999 > 45 76 O 0.50000000000000 0.75000000000000 0.90436657543556 15.999 > 45 77 O 0.00000000000000 0.25000000000000 0.59563342456444 15.999 > 49 78 O 0.50000000000000 0.25000000000000 0.59563342456444 15.999 > 49 79 O 0.00000000000000 0.75000000000000 0.59563342456444 15.999 > 49 80 O 0.50000000000000 0.75000000000000 0.59563342456444 15.999 > 49 81 O 0.25000000000000 0.25000000000000 0.69192015092511 15.999 > 53 82 O 0.75000000000000 0.25000000000000 0.69192015092511 15.999 > 53 83 O 0.25000000000000 0.75000000000000 0.69192015092511 15.999 > 53 84 O 0.75000000000000 0.75000000000000 0.69192015092511 15.999 > 53 85 O 0.00000000000000 0.00000000000000 0.80807984907489 15.999 > 57 86 O 0.50000000000000 0.00000000000000 0.80807984907489 15.999 > 57 87 O 0.00000000000000 0.50000000000000 0.80807984907489 15.999 > 57 88 O 0.50000000000000 0.50000000000000 0.80807984907489 15.999 > 57 89 O 0.25000000000000 0.00000000000000 0.90436657543556 15.999 > 61 90 O 0.75000000000000 0.00000000000000 0.90436657543556 15.999 > 61 91 O 0.25000000000000 0.50000000000000 0.90436657543556 15.999 > 61 92 O 0.75000000000000 0.50000000000000 0.90436657543556 15.999 > 61 93 O 0.25000000000000 0.00000000000000 0.59563342456444 15.999 > 65 94 O 0.75000000000000 0.00000000000000 0.59563342456444 15.999 > 65 95 O 0.25000000000000 0.50000000000000 0.59563342456444 15.999 > 65 96 O 0.75000000000000 0.50000000000000 0.59563342456444 15.999 > 65 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5383284 0.0000000 0.0000000 0.0000000 4.5383284 0.0000000 0.0000000 0.0000000 4.5730957 -------------------------- Born effective charges -------------------------- 1 Ba 2.7794822 0.0000000 0.0000000 0.0000000 2.7794822 0.0000000 0.0000000 0.0000000 2.6682983 2 Ba 2.5547788 0.0000000 0.0000000 0.0000000 2.5547788 0.0000000 0.0000000 0.0000000 2.9523489 3 Ba 2.5547788 0.0000000 0.0000000 0.0000000 2.5547788 0.0000000 0.0000000 0.0000000 2.9523489 4 Hf 5.7154440 0.0000000 0.0000000 0.0000000 5.7154440 0.0000000 0.0000000 0.0000000 5.3283834 5 Hf 5.7154440 0.0000000 0.0000000 0.0000000 5.7154440 0.0000000 0.0000000 0.0000000 5.3283834 6 O -2.0500447 0.0000000 0.0000000 0.0000000 -2.0500447 0.0000000 0.0000000 0.0000000 -4.3568231 7 O -2.0379792 0.0000000 0.0000000 0.0000000 -4.4869662 0.0000000 0.0000000 0.0000000 -1.8749580 8 O -4.4869662 0.0000000 0.0000000 0.0000000 -2.0379792 0.0000000 0.0000000 0.0000000 -1.8749580 9 O -2.1099962 0.0000000 0.0000000 0.0000000 -2.1099962 0.0000000 0.0000000 0.0000000 -3.6865540 10 O -2.1099962 0.0000000 0.0000000 0.0000000 -2.1099962 0.0000000 0.0000000 0.0000000 -3.6865540 11 O -4.4869662 0.0000000 0.0000000 0.0000000 -2.0379792 0.0000000 0.0000000 0.0000000 -1.8749580 12 O -2.0379792 0.0000000 0.0000000 0.0000000 -4.4869662 0.0000000 0.0000000 0.0000000 -1.8749580 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000013 (xzx) -0.00000013 (xzx) -0.00000013 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... Generalized regular grid: [ 2 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 2 2 0 ] 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: 0.73, Number of G-points: 275, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/77) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.643 ( 0.000 0.000 0.000) 0.000 6.643 ( 0.000 0.000 0.000) 0.000 7.182 ( 0.000 0.000 0.000) 0.000 7.595 ( 0.000 0.000 0.000) 0.000 7.595 ( 0.000 0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 8.021 ( 0.000 0.000 0.000) 0.000 11.926 ( 0.000 0.000 0.000) 0.000 13.921 ( 0.000 0.000 0.000) 0.000 15.807 ( 0.000 0.000 0.000) 0.000 15.807 ( 0.000 0.000 0.000) 0.000 15.967 ( 0.000 0.000 0.000) 0.000 15.967 ( 0.000 0.000 0.000) 0.000 16.447 ( 0.000 0.000 0.000) 0.000 20.102 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/77) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( -0.000 0.000 -0.000) 0.000 2.453 ( 0.000 -0.000 0.000) 0.000 2.458 ( 0.000 -0.000 0.000) 0.000 2.467 ( -0.000 0.000 -0.000) 0.000 2.560 ( 0.000 -0.000 0.000) 0.000 2.801 ( 0.000 -0.000 0.000) 0.000 3.021 ( 0.000 -0.000 0.000) 0.000 3.049 ( -0.000 0.000 0.000) 0.000 3.085 ( 0.000 -0.000 0.000) 0.000 3.282 ( 0.000 -0.000 0.000) 0.000 3.838 ( 0.000 -0.000 -0.000) 0.000 4.043 ( 0.000 -0.000 0.000) 0.000 4.531 ( 0.000 -0.000 0.000) 0.000 5.077 ( 0.000 -0.000 0.000) 0.000 5.434 ( 0.000 -0.000 0.000) 0.000 5.690 ( 0.000 -0.000 0.000) 0.000 5.989 ( 0.000 -0.000 0.000) 0.000 6.065 ( 0.000 -0.000 0.000) 0.000 6.573 ( 0.000 -0.000 -0.000) 0.000 7.233 ( 0.000 -0.000 0.000) 0.000 7.634 ( 0.000 -0.000 0.000) 0.000 8.135 ( 0.000 -0.000 0.000) 0.000 8.526 ( 0.000 -0.000 0.000) 0.000 8.739 ( 0.000 -0.000 -0.000) 0.000 8.828 ( 0.000 -0.000 0.000) 0.000 9.111 ( 0.000 -0.000 -0.000) 0.000 11.000 ( 0.000 -0.000 0.000) 0.000 11.094 ( -0.000 0.000 0.000) 0.000 12.364 ( 0.000 -0.000 0.000) 0.000 13.919 ( 0.000 -0.000 0.000) 0.000 14.686 ( 0.000 -0.000 -0.000) 0.000 15.431 ( 0.000 -0.000 -0.000) 0.000 15.623 ( 0.000 -0.000 0.000) 0.000 16.641 ( 0.000 -0.000 0.000) 0.000 22.194 ( 0.000 -0.000 0.000) 0.000 22.647 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 3 (3/77) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 19.778 19.778 0.000) 27.970 1.072 ( 23.522 23.522 0.000) 33.265 1.567 ( 36.001 36.001 0.000) 50.912 2.155 ( 9.819 9.819 0.000) 13.885 2.172 ( 9.638 9.638 0.000) 13.630 2.320 ( -4.240 -4.240 0.000) 5.996 2.499 ( 2.814 2.814 0.000) 3.980 3.284 ( -3.471 -3.471 0.000) 4.909 3.503 ( 9.125 9.125 0.000) 12.905 3.509 ( 9.391 9.391 0.000) 13.281 3.572 ( -5.782 -5.782 0.000) 8.176 3.854 ( 2.097 2.097 0.000) 2.966 4.213 ( 8.551 8.551 0.000) 12.092 4.235 ( 5.352 5.352 0.000) 7.569 4.655 ( 0.061 0.061 0.000) 0.087 5.386 ( 7.158 7.158 0.000) 10.123 5.941 ( -0.473 -0.473 0.000) 0.669 6.056 ( 15.384 15.384 0.000) 21.756 6.070 ( 0.651 0.651 0.000) 0.921 6.253 ( 0.693 0.693 0.000) 0.980 6.548 ( -2.850 -2.850 0.000) 4.031 6.778 ( -18.879 -18.879 0.000) 26.698 7.275 ( 29.929 29.929 0.000) 42.327 7.376 ( -7.880 -7.880 0.000) 11.144 7.581 ( 16.217 16.217 0.000) 22.934 8.225 ( 9.827 9.827 0.000) 13.897 8.598 ( 23.107 23.107 0.000) 32.678 11.342 ( 1.722 1.722 0.000) 2.435 11.986 ( 2.400 2.400 0.000) 3.394 13.883 ( -1.648 -1.648 0.000) 2.331 15.899 ( 4.032 4.032 0.000) 5.703 15.912 ( 5.198 5.198 0.000) 7.351 16.051 ( 4.268 4.268 0.000) 6.037 16.098 ( -14.888 -14.888 0.000) 21.055 19.982 ( 15.156 15.156 0.000) 21.434 20.371 ( 12.945 12.945 0.000) 18.307 ======================= Grid point 4 (4/77) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( -8.542 1.675 2.248) 8.990 2.373 ( -7.920 2.252 -1.506) 8.370 2.440 ( -2.902 0.499 0.023) 2.944 2.511 ( -3.632 2.083 0.926) 4.288 2.577 ( 2.443 6.071 -1.974) 6.835 2.823 ( -1.352 -0.522 -2.300) 2.719 2.955 ( -2.693 3.212 1.316) 4.393 3.112 ( 4.027 0.032 -3.923) 5.622 3.380 ( 6.116 12.642 5.866) 15.220 3.582 ( 3.472 20.662 -2.026) 21.049 3.908 ( -0.364 3.120 -9.207) 9.729 3.995 ( 4.563 -0.049 6.711) 8.115 4.513 ( -6.048 4.434 0.646) 7.528 5.014 ( -1.680 -4.592 0.147) 4.892 5.361 ( -1.971 -2.814 0.626) 3.492 5.581 ( -10.849 -0.296 2.403) 11.116 5.878 ( -4.257 -5.869 0.963) 7.314 6.233 ( -5.579 7.025 -1.218) 9.053 6.321 ( -1.788 -4.630 3.291) 5.955 6.868 ( -5.849 -26.673 -1.693) 27.360 7.556 ( -2.642 -37.390 -0.391) 37.485 7.894 ( -4.654 12.220 -1.188) 13.130 8.046 ( -9.001 -23.870 -2.222) 25.607 8.470 ( -13.590 6.193 0.726) 14.953 9.296 ( -0.870 31.028 1.786) 31.092 9.477 ( -12.794 27.483 0.644) 30.322 10.652 ( -24.661 3.829 -2.836) 25.117 11.297 ( 8.141 -0.194 1.456) 8.272 12.286 ( -2.022 -5.152 -0.075) 5.535 13.899 ( 1.834 -3.596 -6.771) 7.883 14.674 ( 4.729 -5.509 9.404) 11.881 15.637 ( 2.666 16.168 -0.216) 16.388 15.872 ( 2.452 20.580 -0.015) 20.726 16.631 ( -1.087 0.335 -2.057) 2.351 22.093 ( -14.809 4.901 -0.264) 15.602 22.507 ( -17.456 4.325 0.335) 17.987 ======================= Grid point 5 (5/77) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 16.350 16.350 0.000) 23.122 1.823 ( 13.922 13.922 0.000) 19.688 2.192 ( 0.509 0.509 0.000) 0.719 2.516 ( 6.640 6.640 0.000) 9.390 2.539 ( 8.156 8.156 0.000) 11.534 2.644 ( 4.123 4.123 0.000) 5.831 2.772 ( 18.382 18.382 0.000) 25.997 3.079 ( -4.620 -4.620 0.000) 6.534 3.386 ( -0.591 -0.591 0.000) 0.836 3.971 ( 2.919 2.919 0.000) 4.128 4.004 ( 14.614 14.614 0.000) 20.667 4.022 ( 14.861 14.861 0.000) 21.016 4.559 ( 8.031 8.031 0.000) 11.357 4.673 ( 4.296 4.296 0.000) 6.075 4.673 ( 11.011 11.011 0.000) 15.572 5.374 ( -10.916 -10.916 0.000) 15.438 5.958 ( 0.364 0.364 0.000) 0.515 6.016 ( -1.972 -1.972 0.000) 2.789 6.182 ( -9.342 -9.342 0.000) 13.212 6.417 ( -3.531 -3.531 0.000) 4.994 6.472 ( -3.057 -3.057 0.000) 4.323 6.511 ( 11.860 11.860 0.000) 16.772 7.291 ( 10.987 10.987 0.000) 15.537 8.304 ( 18.508 18.508 0.000) 26.175 8.468 ( 20.383 20.383 0.000) 28.825 8.901 ( 27.810 27.810 0.000) 39.330 9.465 ( 19.582 19.582 0.000) 27.693 11.423 ( 1.786 1.786 0.000) 2.526 12.062 ( 0.928 0.928 0.000) 1.312 13.806 ( -2.160 -2.160 0.000) 3.054 15.452 ( -15.759 -15.759 0.000) 22.286 16.072 ( 3.918 3.918 0.000) 5.542 16.218 ( 9.839 9.839 0.000) 13.915 16.314 ( 8.774 8.774 0.000) 12.408 20.731 ( 21.344 21.344 0.000) 30.186 21.081 ( 21.501 21.501 0.000) 30.408 ======================= Grid point 6 (6/77) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -11.658 5.421 0.232) 12.859 2.288 ( -7.105 5.143 -2.802) 9.208 2.393 ( -5.898 3.469 -0.673) 6.876 2.546 ( -1.648 6.221 5.526) 8.483 2.713 ( -2.585 3.723 -3.776) 5.899 2.828 ( 0.631 4.864 -2.635) 5.568 2.974 ( -2.028 1.878 2.647) 3.827 3.113 ( 1.495 -5.078 -8.011) 9.602 3.561 ( 0.969 -1.271 6.743) 6.930 3.961 ( 2.567 11.686 -2.287) 12.181 4.142 ( -0.948 20.813 -4.553) 21.326 4.358 ( 13.451 8.680 2.704) 16.235 4.498 ( -8.843 10.980 3.936) 14.637 4.867 ( -0.147 -5.061 -0.986) 5.158 5.237 ( -11.732 -3.171 -3.052) 12.530 5.279 ( -10.246 -2.044 4.281) 11.291 5.640 ( 0.838 -11.040 4.995) 12.146 5.949 ( -2.323 -7.114 1.928) 7.728 6.176 ( -4.094 -23.836 0.606) 24.192 6.451 ( -2.853 -12.127 -2.048) 12.625 6.961 ( -4.478 2.303 -0.376) 5.049 7.041 ( -21.517 -21.008 0.549) 30.077 8.061 ( -22.208 1.856 3.828) 22.612 8.550 ( -2.325 27.209 -4.500) 27.677 9.550 ( -21.959 13.794 -1.461) 25.973 9.835 ( -5.202 26.974 3.030) 27.637 10.295 ( -26.237 13.892 -7.782) 30.691 11.388 ( 2.569 -1.034 3.431) 4.409 12.122 ( -1.797 -5.769 0.324) 6.051 13.863 ( 3.806 -5.356 -10.639) 12.504 14.666 ( 8.641 -8.648 14.899) 19.273 16.059 ( 3.148 15.673 -1.999) 16.110 16.421 ( 0.968 26.147 -0.046) 26.165 16.633 ( -4.530 6.189 -1.984) 7.922 21.831 ( -26.385 12.295 -0.319) 29.110 22.190 ( -27.915 12.280 0.580) 30.502 ======================= Grid point 7 (7/77) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 10.854 10.854 0.000) 15.350 2.230 ( 6.938 6.938 0.000) 9.811 2.338 ( 6.237 6.237 0.000) 8.821 2.653 ( 0.722 0.722 0.000) 1.020 2.782 ( 3.941 3.941 0.000) 5.574 2.806 ( 3.625 3.625 0.000) 5.126 2.899 ( -4.052 -4.052 0.000) 5.730 3.056 ( 3.620 3.620 0.000) 5.119 3.619 ( 4.314 4.314 0.000) 6.101 4.074 ( 2.026 2.026 0.000) 2.865 4.447 ( -3.688 -3.688 0.000) 5.215 4.556 ( 11.474 11.474 0.000) 16.226 4.656 ( -1.139 -1.139 0.000) 1.611 4.879 ( -2.637 -2.637 0.000) 3.729 4.977 ( 10.993 10.993 0.000) 15.546 5.048 ( 1.065 1.065 0.000) 1.507 5.707 ( -14.337 -14.337 0.000) 20.276 5.729 ( -14.161 -14.161 0.000) 20.027 6.085 ( 7.913 7.913 0.000) 11.191 6.095 ( -10.320 -10.320 0.000) 14.595 6.463 ( 6.855 6.855 0.000) 9.694 7.126 ( 16.088 16.088 0.000) 22.752 7.917 ( 14.640 14.640 0.000) 20.704 8.993 ( 15.231 15.231 0.000) 21.540 9.047 ( 11.564 11.564 0.000) 16.354 10.077 ( 26.205 26.205 0.000) 37.060 10.144 ( 14.127 14.127 0.000) 19.978 11.437 ( -1.595 -1.595 0.000) 2.256 12.058 ( -0.667 -0.667 0.000) 0.943 13.700 ( -3.226 -3.226 0.000) 4.562 14.886 ( -12.287 -12.287 0.000) 17.376 16.179 ( 1.262 1.262 0.000) 1.784 16.672 ( 12.275 12.275 0.000) 17.359 16.741 ( 12.085 12.085 0.000) 17.091 21.653 ( 24.016 24.016 0.000) 33.964 22.019 ( 24.179 24.179 0.000) 34.195 ======================= Grid point 8 (8/77) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -9.828 9.828 -0.828) 13.923 2.282 ( -6.552 6.552 -4.416) 10.265 2.357 ( -5.524 5.524 -1.118) 7.892 2.617 ( -4.732 4.732 8.323) 10.680 2.701 ( -2.596 2.596 -4.280) 5.640 2.910 ( -2.916 2.916 -3.397) 5.343 2.952 ( -0.072 0.072 -0.522) 0.532 3.065 ( 1.343 -1.343 -4.497) 4.882 3.552 ( -0.041 0.041 5.714) 5.714 4.123 ( -6.374 6.374 -3.940) 9.838 4.344 ( -1.659 1.659 4.167) 4.783 4.555 ( 3.556 -3.556 7.894) 9.360 4.664 ( -13.178 13.178 -3.604) 18.981 4.905 ( -10.948 10.948 3.255) 15.822 4.973 ( 9.477 -9.477 -8.864) 16.068 5.057 ( -3.243 3.243 0.854) 4.666 5.559 ( 12.330 -12.330 9.748) 19.977 5.775 ( 14.017 -14.017 -1.199) 19.859 6.083 ( 0.137 -0.137 -1.292) 1.306 6.135 ( 0.397 -0.397 -1.034) 1.177 6.404 ( -4.088 4.088 3.381) 6.697 7.220 ( -16.967 16.967 -5.985) 24.730 7.685 ( -13.337 13.337 12.719) 22.749 8.961 ( -15.228 15.228 2.268) 21.655 9.305 ( -15.181 15.181 -14.070) 25.669 10.107 ( -24.783 24.783 -2.753) 35.156 10.151 ( -14.084 14.084 -0.454) 19.922 11.392 ( 1.788 -1.788 3.217) 4.092 12.039 ( 1.551 -1.551 1.082) 2.445 13.846 ( 5.221 -5.221 -11.726) 13.857 14.668 ( 10.107 -10.107 16.458) 21.798 16.253 ( -0.126 0.126 -4.595) 4.598 16.674 ( -12.256 12.256 -0.139) 17.334 16.739 ( -12.092 12.092 0.094) 17.101 21.658 ( -24.418 24.418 -0.383) 34.535 22.008 ( -24.166 24.166 0.730) 34.184 ======================= Grid point 9 (9/77) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 1.808 1.808 0.000) 2.557 2.409 ( 4.400 4.400 0.000) 6.222 2.589 ( 3.811 3.811 0.000) 5.390 2.722 ( 3.299 3.299 0.000) 4.666 2.758 ( -1.388 -1.388 0.000) 1.962 2.861 ( 0.175 0.175 0.000) 0.247 2.904 ( 0.632 0.632 0.000) 0.894 3.243 ( 4.516 4.516 0.000) 6.386 3.601 ( -3.201 -3.201 0.000) 4.526 3.818 ( -17.836 -17.836 0.000) 25.224 4.118 ( 0.021 0.021 0.000) 0.029 4.496 ( -6.555 -6.555 0.000) 9.270 4.702 ( -13.783 -13.783 0.000) 19.492 4.799 ( -10.630 -10.630 0.000) 15.032 4.924 ( -14.199 -14.199 0.000) 20.081 5.090 ( -5.211 -5.211 0.000) 7.370 5.222 ( 0.181 0.181 0.000) 0.256 5.365 ( 6.827 6.827 0.000) 9.655 5.804 ( -3.887 -3.887 0.000) 5.497 6.563 ( 13.022 13.022 0.000) 18.416 6.833 ( 10.113 10.113 0.000) 14.302 7.714 ( 12.733 12.733 0.000) 18.007 8.331 ( 6.084 6.084 0.000) 8.604 9.448 ( 8.528 8.528 0.000) 12.060 9.504 ( 10.124 10.124 0.000) 14.317 10.600 ( 8.675 8.675 0.000) 12.268 10.913 ( 15.417 15.417 0.000) 21.803 11.282 ( -5.704 -5.704 0.000) 8.067 12.052 ( 0.539 0.539 0.000) 0.762 13.548 ( -4.185 -4.185 0.000) 5.919 14.467 ( -8.570 -8.570 0.000) 12.120 16.178 ( -1.058 -1.058 0.000) 1.496 17.153 ( 11.019 11.019 0.000) 15.583 17.236 ( 11.836 11.836 0.000) 16.739 22.595 ( 21.849 21.849 0.000) 30.900 22.940 ( 20.703 20.703 0.000) 29.279 ======================= Grid point 11 (10/77) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( -6.686 -6.686 0.000) 9.456 2.514 ( -4.529 -4.529 0.000) 6.404 2.538 ( 2.444 2.444 0.000) 3.456 2.812 ( -3.618 -3.618 0.000) 5.117 2.827 ( -1.188 -1.188 0.000) 1.680 2.840 ( 2.580 2.580 0.000) 3.648 2.846 ( 2.048 2.048 0.000) 2.896 3.343 ( -4.576 -4.576 0.000) 6.472 3.377 ( 2.070 2.070 0.000) 2.927 3.492 ( -1.744 -1.744 0.000) 2.467 3.813 ( -21.810 -21.810 0.000) 30.845 4.073 ( -2.170 -2.170 0.000) 3.068 4.178 ( -17.060 -17.060 0.000) 24.126 4.229 ( -5.284 -5.284 0.000) 7.472 4.378 ( -8.277 -8.277 0.000) 11.706 5.117 ( 1.133 1.133 0.000) 1.603 5.315 ( 1.218 1.218 0.000) 1.722 5.520 ( 2.107 2.107 0.000) 2.979 5.714 ( -1.971 -1.971 0.000) 2.787 6.999 ( 7.903 7.903 0.000) 11.176 7.187 ( 6.720 6.720 0.000) 9.503 8.120 ( 7.189 7.189 0.000) 10.167 8.465 ( 1.436 1.436 0.000) 2.031 9.729 ( 5.281 5.281 0.000) 7.468 9.807 ( 5.014 5.014 0.000) 7.091 10.853 ( 4.080 4.080 0.000) 5.769 11.049 ( -4.925 -4.925 0.000) 6.965 11.339 ( 6.290 6.290 0.000) 8.895 12.084 ( 0.742 0.742 0.000) 1.049 13.391 ( -3.220 -3.220 0.000) 4.553 14.204 ( -4.423 -4.423 0.000) 6.255 16.122 ( -1.380 -1.380 0.000) 1.951 17.511 ( 6.394 6.394 0.000) 9.043 17.632 ( 7.273 7.273 0.000) 10.285 23.319 ( 13.203 13.203 0.000) 18.672 23.609 ( 11.911 11.911 0.000) 16.845 ======================= Grid point 13 (11/77) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.331 ( 0.000 0.000 0.000) 0.000 5.604 ( -0.000 -0.000 0.000) 0.000 5.619 ( 0.000 0.000 0.000) 0.000 7.162 ( 0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 8.268 ( 0.000 0.000 0.000) 0.000 8.489 ( 0.000 0.000 0.000) 0.000 9.842 ( 0.000 0.000 0.000) 0.000 9.908 ( 0.000 0.000 0.000) 0.000 10.934 ( 0.000 0.000 0.000) 0.000 10.943 ( 0.000 0.000 0.000) 0.000 11.458 ( 0.000 0.000 0.000) 0.000 12.099 ( 0.000 0.000 0.000) 0.000 13.321 ( 0.000 0.000 0.000) 0.000 14.115 ( 0.000 0.000 0.000) 0.000 16.091 ( 0.000 0.000 0.000) 0.000 17.643 ( 0.000 0.000 0.000) 0.000 17.783 ( 0.000 0.000 0.000) 0.000 23.593 ( 0.000 0.000 0.000) 0.000 23.854 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 27 (12/77) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -28.974 0.000 0.000) 28.974 0.627 ( -29.979 0.000 0.000) 29.979 1.217 ( -57.569 0.000 0.000) 57.569 1.987 ( -6.473 0.000 0.000) 6.473 2.110 ( -15.710 0.000 0.000) 15.710 2.397 ( 3.535 -0.000 -0.000) 3.535 2.440 ( -0.122 0.000 0.000) 0.122 3.325 ( -0.617 0.000 0.000) 0.617 3.327 ( -0.720 0.000 0.000) 0.720 3.391 ( -4.983 0.000 0.000) 4.983 3.723 ( 0.857 -0.000 -0.000) 0.857 3.842 ( -2.018 0.000 0.000) 2.018 4.143 ( -14.768 0.000 0.000) 14.768 4.189 ( -1.934 0.000 0.000) 1.934 4.656 ( -0.123 0.000 0.000) 0.123 5.253 ( -5.257 0.000 0.000) 5.257 5.765 ( -4.990 0.000 0.000) 4.990 5.979 ( 2.176 -0.000 -0.000) 2.176 6.019 ( -5.102 0.000 0.000) 5.102 6.400 ( -15.100 0.000 0.000) 15.100 6.779 ( -13.374 0.000 0.000) 13.374 6.792 ( -19.243 0.000 0.000) 19.243 6.938 ( 33.128 -0.000 -0.000) 33.128 7.366 ( -12.722 0.000 0.000) 12.722 7.633 ( -3.694 0.000 0.000) 3.694 8.146 ( -14.105 0.000 0.000) 14.105 8.227 ( -24.720 0.000 0.000) 24.720 11.313 ( -0.701 0.000 0.000) 0.701 11.961 ( -3.388 0.000 0.000) 3.388 13.901 ( 1.773 -0.000 -0.000) 1.773 15.786 ( 2.046 -0.000 -0.000) 2.046 15.922 ( -10.475 0.000 0.000) 10.475 15.948 ( 1.888 -0.000 -0.000) 1.888 16.261 ( 16.871 -0.000 -0.000) 16.871 19.869 ( -21.148 0.000 0.000) 21.148 20.243 ( -14.094 0.000 0.000) 14.094 ======================= Grid point 28 (13/77) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 9.788 -0.000 -1.670) 9.929 2.342 ( 9.499 -0.000 1.595) 9.632 2.448 ( 2.694 -0.000 2.261) 3.517 2.485 ( 5.900 -0.000 -0.630) 5.933 2.498 ( -0.919 0.000 0.028) 0.920 2.840 ( 2.604 -0.000 1.510) 3.011 2.925 ( -1.283 0.000 -0.467) 1.365 3.091 ( -5.591 0.000 -1.711) 5.847 3.260 ( -9.244 0.000 -0.697) 9.270 3.297 ( -1.337 0.000 0.911) 1.618 3.905 ( 0.561 0.000 12.193) 12.206 4.014 ( -3.712 0.000 -9.695) 10.381 4.468 ( 5.899 -0.000 -0.471) 5.918 5.060 ( 1.760 -0.000 -0.204) 1.772 5.401 ( 3.304 -0.000 0.670) 3.371 5.587 ( 9.971 -0.000 -4.427) 10.910 5.937 ( 4.952 -0.000 -1.223) 5.101 6.015 ( 4.884 -0.000 2.604) 5.535 6.527 ( 4.509 -0.000 -2.962) 5.395 7.166 ( 6.631 -0.000 1.496) 6.797 7.633 ( 0.064 0.000 3.319) 3.319 8.098 ( 3.712 -0.000 1.000) 3.844 8.385 ( 13.757 -0.000 -0.069) 13.758 8.597 ( 13.827 -0.000 -0.418) 13.834 8.826 ( 0.469 -0.000 -1.973) 2.028 8.981 ( 12.496 -0.000 -0.313) 12.500 10.612 ( 26.109 -0.000 -0.398) 26.112 11.302 ( -8.377 0.000 0.599) 8.398 12.340 ( 2.351 -0.000 0.126) 2.354 13.937 ( -1.715 0.000 7.284) 7.483 14.736 ( -5.045 0.000 -9.835) 11.053 15.462 ( -2.960 0.000 0.029) 2.960 15.651 ( -2.665 0.000 -0.008) 2.665 16.631 ( 1.097 -0.000 2.315) 2.562 22.046 ( 14.559 -0.000 0.211) 14.561 22.465 ( 17.658 -0.000 -0.313) 17.661 ======================= Grid point 30 (14/77) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -0.000 -0.464 0.000) 0.464 2.456 ( 0.000 0.521 -0.000) 0.521 2.491 ( -0.000 1.792 0.000) 1.792 2.512 ( 0.000 4.487 -0.000) 4.487 2.556 ( 0.000 0.498 0.000) 0.498 2.826 ( 0.000 1.921 0.000) 1.921 3.010 ( 0.000 -0.024 0.000) 0.024 3.070 ( 0.000 2.535 0.000) 2.535 3.299 ( 0.000 16.017 0.000) 16.017 3.545 ( 0.000 20.015 -0.000) 20.015 3.831 ( 0.000 1.261 -0.000) 1.261 4.025 ( 0.000 1.221 0.000) 1.221 4.577 ( 0.000 4.413 0.000) 4.413 5.030 ( 0.000 -4.755 -0.000) 4.755 5.380 ( 0.000 -3.558 0.000) 3.558 5.692 ( 0.000 -0.066 0.000) 0.066 5.923 ( 0.000 -6.781 -0.000) 6.781 6.302 ( 0.000 19.141 0.000) 19.141 6.328 ( 0.000 -18.178 0.000) 18.178 6.929 ( 0.000 -27.672 0.000) 27.672 7.583 ( 0.000 -37.809 0.000) 37.809 7.922 ( 0.000 23.607 0.000) 23.607 8.157 ( 0.000 -35.068 0.000) 35.068 8.610 ( 0.000 5.761 0.000) 5.761 9.303 ( 0.000 31.095 0.000) 31.095 9.608 ( 0.000 27.204 -0.000) 27.204 11.050 ( 0.000 4.615 0.000) 4.615 11.068 ( -0.000 -2.105 -0.000) 2.105 12.307 ( 0.000 -5.471 0.000) 5.471 13.881 ( 0.000 -3.746 0.000) 3.746 14.627 ( 0.000 -5.244 0.000) 5.244 15.609 ( 0.000 16.481 -0.000) 16.481 15.846 ( 0.000 20.868 0.000) 20.868 16.640 ( 0.000 0.322 0.000) 0.322 22.244 ( 0.000 5.129 0.000) 5.129 22.686 ( 0.000 4.117 -0.000) 4.117 ======================= Grid point 32 (15/77) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 11.105 23.183 -0.000) 25.705 1.472 ( 20.744 18.481 -0.000) 27.783 2.219 ( -2.212 3.496 0.000) 4.137 2.291 ( 12.008 7.068 -0.000) 13.933 2.420 ( 11.615 33.705 0.000) 35.650 2.443 ( 3.260 11.809 0.000) 12.251 2.540 ( 6.054 1.787 -0.000) 6.312 3.193 ( -6.668 -5.353 0.000) 8.550 3.408 ( 2.144 -5.509 -0.000) 5.912 3.636 ( 16.790 2.322 -0.000) 16.950 3.735 ( 7.990 6.289 -0.000) 10.168 3.975 ( 0.169 9.271 0.000) 9.273 4.446 ( 7.791 16.268 -0.000) 18.038 4.487 ( 0.438 17.710 0.000) 17.715 4.664 ( -0.592 1.221 0.000) 1.357 5.474 ( 0.675 -1.578 -0.000) 1.717 5.915 ( 2.022 -3.626 -0.000) 4.151 5.966 ( 24.774 -11.193 -0.000) 27.186 6.081 ( -4.775 3.561 0.000) 5.957 6.377 ( -9.817 -4.698 0.000) 10.883 6.708 ( -21.981 16.786 0.000) 27.658 6.776 ( -7.270 28.262 0.000) 29.182 7.377 ( -20.375 5.231 0.000) 21.036 7.794 ( 24.682 6.545 -0.000) 25.535 7.943 ( 32.024 32.362 -0.000) 45.528 8.640 ( 2.736 30.790 0.000) 30.911 8.996 ( 25.856 15.749 -0.000) 30.275 11.374 ( 2.838 1.568 -0.000) 3.242 12.053 ( 0.131 4.096 0.000) 4.098 13.845 ( -1.545 -1.934 0.000) 2.475 15.732 ( -11.044 -19.728 0.000) 22.609 15.856 ( 11.668 -3.137 -0.000) 12.083 16.072 ( 13.686 -1.531 -0.000) 13.771 16.164 ( -0.260 13.174 0.000) 13.177 20.452 ( 6.407 29.312 0.000) 30.004 20.764 ( 10.105 25.880 -0.000) 27.783 ======================= Grid point 33 (16/77) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( -6.136 2.670 0.884) 6.750 2.419 ( -6.002 2.159 -1.285) 6.506 2.482 ( -2.611 3.816 1.492) 4.858 2.568 ( -1.161 3.788 2.032) 4.453 2.711 ( 3.204 6.740 -2.520) 7.877 2.831 ( -1.468 0.858 -2.673) 3.168 3.008 ( -0.721 0.048 0.404) 0.828 3.110 ( -1.528 1.479 -5.348) 5.755 3.514 ( 2.786 -0.400 5.970) 6.600 3.787 ( 10.072 -1.059 -0.507) 10.140 4.160 ( 3.123 16.129 -1.682) 16.515 4.230 ( -1.992 23.693 -0.463) 23.781 4.642 ( -5.141 7.898 1.037) 9.481 4.876 ( -0.414 -9.045 0.213) 9.057 5.300 ( -1.346 -3.818 0.657) 4.101 5.553 ( -9.803 -3.992 1.801) 10.737 5.648 ( -0.960 -18.364 0.903) 18.411 5.997 ( -2.026 -11.314 1.198) 11.556 6.258 ( -3.402 -27.268 0.439) 27.483 6.502 ( -1.945 -14.844 -1.066) 15.009 7.022 ( -1.972 3.115 0.097) 3.688 7.411 ( -13.608 -22.394 0.446) 26.209 8.355 ( -6.360 12.258 -1.295) 13.870 8.633 ( -6.374 15.036 -0.409) 16.337 9.865 ( -4.666 20.760 0.897) 21.297 9.920 ( -8.422 19.175 0.144) 20.944 10.765 ( -20.008 7.724 -7.175) 22.616 11.302 ( 6.353 0.609 4.950) 8.077 12.153 ( -1.137 -7.356 0.204) 7.446 13.801 ( 2.250 -5.991 -5.476) 8.422 14.539 ( 4.075 -7.466 8.176) 11.798 16.007 ( 1.879 16.790 -0.930) 16.920 16.396 ( 1.197 29.432 -0.040) 29.456 16.687 ( -1.288 7.275 -1.132) 7.474 22.256 ( -15.074 11.757 -0.352) 19.120 22.651 ( -16.677 10.372 0.360) 19.643 ======================= Grid point 34 (17/77) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 10.236 16.503 -0.000) 19.419 2.065 ( 9.797 10.647 -0.000) 14.468 2.248 ( 2.502 4.975 -0.000) 5.569 2.598 ( 6.056 2.470 -0.000) 6.540 2.691 ( 3.988 5.625 -0.000) 6.895 2.699 ( 6.728 1.315 -0.000) 6.855 2.993 ( -4.751 3.187 0.000) 5.721 3.017 ( -0.328 -1.297 -0.000) 1.338 3.485 ( 8.281 9.787 -0.000) 12.821 3.972 ( 10.336 -0.403 -0.000) 10.344 4.154 ( 22.782 -1.313 -0.000) 22.820 4.298 ( 12.163 12.103 -0.000) 17.159 4.651 ( 3.238 -6.185 -0.000) 6.981 4.849 ( -2.490 14.904 0.000) 15.110 4.952 ( 7.329 12.514 -0.000) 14.502 5.109 ( -9.383 -6.848 0.000) 11.616 5.830 ( -0.853 -8.770 -0.000) 8.811 6.044 ( -16.063 -2.571 0.000) 16.267 6.055 ( -3.934 3.368 0.000) 5.179 6.366 ( -3.215 0.573 0.000) 3.266 6.607 ( -20.088 19.034 0.000) 27.674 6.819 ( -0.472 9.712 0.000) 9.723 7.696 ( 7.915 25.678 0.000) 26.870 8.413 ( 30.238 0.133 -0.000) 30.239 9.008 ( 7.337 28.437 0.000) 29.368 9.554 ( 22.322 33.111 -0.000) 39.933 9.764 ( 23.515 10.298 -0.000) 25.672 11.445 ( 1.058 0.465 -0.000) 1.155 12.090 ( -2.419 1.780 0.000) 3.004 13.763 ( -2.884 -2.019 0.000) 3.521 15.137 ( -12.217 -14.992 0.000) 19.339 16.066 ( 11.630 -1.844 -0.000) 11.775 16.416 ( 19.643 2.015 -0.000) 19.746 16.453 ( 6.915 10.281 -0.000) 12.390 21.257 ( 14.428 29.105 -0.000) 32.485 21.605 ( 16.267 29.487 -0.000) 33.677 ======================= Grid point 35 (18/77) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( -8.579 6.262 -0.353) 10.627 2.385 ( -3.841 4.335 -3.218) 6.626 2.483 ( -6.250 5.324 -0.005) 8.210 2.664 ( -0.099 5.219 5.678) 7.713 2.760 ( -3.418 1.473 -4.367) 5.738 2.924 ( 1.576 3.609 -2.301) 4.561 2.933 ( 0.951 -5.254 -6.295) 8.254 3.105 ( -3.854 3.824 1.354) 5.596 3.529 ( 2.041 -1.625 8.265) 8.667 4.044 ( 16.344 -0.363 -2.620) 16.557 4.327 ( -1.638 -2.568 -9.433) 9.913 4.476 ( 2.214 -5.244 13.650) 14.790 4.760 ( -0.496 6.320 -0.619) 6.370 4.846 ( 1.589 11.614 -2.798) 12.051 5.106 ( -3.853 -8.160 -3.418) 9.649 5.236 ( -9.998 -3.155 2.862) 10.867 5.306 ( 10.848 -21.047 6.584) 24.576 5.583 ( 2.744 -21.473 -1.946) 21.735 6.010 ( 1.199 -17.854 -1.064) 17.925 6.198 ( -2.150 18.991 1.137) 19.146 6.744 ( -21.697 -6.802 1.925) 22.820 7.400 ( -3.842 25.823 -2.290) 26.207 8.066 ( -20.557 -0.337 8.337) 22.186 9.083 ( -0.602 24.689 -2.930) 24.869 9.685 ( -19.320 1.518 -10.057) 21.834 10.313 ( -4.644 19.915 1.400) 20.497 10.594 ( -21.133 14.721 -3.179) 25.951 11.355 ( 1.968 -2.329 3.263) 4.466 12.024 ( 0.061 -3.437 1.666) 3.820 13.746 ( 4.593 -6.051 -7.879) 10.945 14.493 ( 7.055 -8.216 12.044) 16.196 16.226 ( 1.986 1.823 -3.049) 4.070 16.875 ( -7.121 15.637 -0.248) 17.184 16.907 ( -5.152 20.850 0.044) 21.477 22.164 ( -24.205 20.345 -0.575) 31.625 22.514 ( -24.517 19.497 0.606) 31.331 ======================= Grid point 36 (19/77) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 5.455 8.388 -0.000) 10.005 2.347 ( 3.857 4.701 -0.000) 6.081 2.482 ( 5.900 7.508 -0.000) 9.549 2.666 ( 2.355 1.090 -0.000) 2.595 2.818 ( 0.619 -2.010 -0.000) 2.103 2.829 ( 2.878 0.775 -0.000) 2.980 2.862 ( -1.423 0.024 0.000) 1.423 3.137 ( 5.713 3.996 -0.000) 6.972 3.638 ( -0.694 -2.738 -0.000) 2.825 4.094 ( 2.810 0.428 -0.000) 2.842 4.103 ( -7.964 -19.810 0.000) 21.351 4.715 ( -11.846 3.471 0.000) 12.344 4.741 ( 7.552 6.675 -0.000) 10.079 4.815 ( 20.230 -1.985 -0.000) 20.327 5.024 ( -9.867 -2.005 0.000) 10.069 5.265 ( -5.500 7.964 0.000) 9.679 5.391 ( -19.652 -14.709 0.000) 24.547 5.557 ( -21.483 0.601 0.000) 21.492 5.997 ( -17.433 -1.222 0.000) 17.476 6.212 ( 15.624 3.969 -0.000) 16.120 6.783 ( -4.294 20.245 0.000) 20.695 7.341 ( 22.929 6.157 -0.000) 23.741 8.252 ( 2.439 16.810 0.000) 16.986 8.976 ( 27.101 -1.793 -0.000) 27.160 9.552 ( -3.169 23.582 0.000) 23.793 10.333 ( 17.780 5.011 -0.000) 18.473 10.552 ( 20.004 20.725 -0.000) 28.805 11.397 ( -4.620 -2.149 0.000) 5.095 12.058 ( -1.670 0.309 0.000) 1.699 13.640 ( -4.736 -2.603 0.000) 5.404 14.658 ( -10.222 -10.222 0.000) 14.456 16.178 ( 2.146 -0.692 -0.000) 2.255 16.871 ( 16.030 7.095 -0.000) 17.530 16.908 ( 20.897 5.108 -0.000) 21.512 22.156 ( 20.291 24.245 -0.000) 31.616 22.522 ( 19.444 24.361 -0.000) 31.169 ======================= Grid point 38 (20/77) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( -1.854 -1.872 0.000) 2.634 2.483 ( 2.866 2.986 -0.000) 4.139 2.635 ( -5.229 2.062 0.000) 5.621 2.764 ( 2.752 0.089 -0.000) 2.753 2.779 ( 3.690 0.810 -0.000) 3.778 2.850 ( 0.002 0.174 0.000) 0.174 2.883 ( 0.012 -1.056 -0.000) 1.056 3.310 ( 4.493 2.067 -0.000) 4.946 3.490 ( -4.465 -6.613 0.000) 7.979 3.563 ( -10.331 -6.608 0.000) 12.263 4.103 ( -1.684 -1.550 0.000) 2.289 4.394 ( -31.638 -11.929 0.000) 33.812 4.423 ( -14.900 -1.730 0.000) 15.000 4.611 ( -15.225 -8.202 0.000) 17.293 4.655 ( -29.007 -9.902 0.000) 30.651 5.088 ( 2.007 2.106 -0.000) 2.909 5.172 ( 13.528 -2.231 -0.000) 13.711 5.557 ( -5.488 7.529 0.000) 9.316 5.771 ( -4.855 -0.500 0.000) 4.881 6.686 ( 21.421 2.295 -0.000) 21.543 7.104 ( 1.529 12.030 0.000) 12.127 7.857 ( 18.724 2.948 -0.000) 18.955 8.469 ( -2.000 5.797 0.000) 6.133 9.428 ( 20.266 -0.586 -0.000) 20.275 9.849 ( -4.804 14.150 0.000) 14.943 10.688 ( 12.084 0.883 -0.000) 12.116 11.164 ( 11.160 9.524 -0.000) 14.671 11.197 ( -8.683 -2.842 0.000) 9.136 12.059 ( 1.310 -0.197 -0.000) 1.325 13.482 ( -5.626 -2.062 0.000) 5.992 14.321 ( -7.071 -5.862 0.000) 9.184 16.158 ( -1.806 -0.682 0.000) 1.931 17.308 ( 14.045 4.676 -0.000) 14.803 17.398 ( 16.393 4.828 -0.000) 17.089 22.968 ( 20.364 13.968 -0.000) 24.694 23.293 ( 18.252 13.186 -0.000) 22.517 ======================= Grid point 40 (21/77) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( -9.797 2.386 0.000) 10.084 2.479 ( -8.710 0.350 0.000) 8.717 2.574 ( 1.569 1.042 -0.000) 1.883 2.778 ( -1.781 1.016 0.000) 2.050 2.782 ( 2.161 -2.952 -0.000) 3.658 2.886 ( -0.379 1.590 0.000) 1.635 2.891 ( 0.066 1.768 0.000) 1.769 3.294 ( -2.275 -1.249 0.000) 2.596 3.393 ( 2.151 -0.077 -0.000) 2.153 3.453 ( 0.044 -2.111 -0.000) 2.111 3.577 ( -24.747 -0.766 0.000) 24.759 4.000 ( -19.646 -0.138 0.000) 19.647 4.053 ( -4.992 0.671 0.000) 5.037 4.181 ( -6.393 -0.043 0.000) 6.393 4.273 ( -5.607 -2.464 0.000) 6.125 5.142 ( -0.334 1.411 0.000) 1.451 5.316 ( 2.982 0.499 -0.000) 3.024 5.574 ( -0.151 1.776 0.000) 1.783 5.672 ( -3.208 -2.023 0.000) 3.792 7.061 ( 11.471 0.193 -0.000) 11.473 7.272 ( 3.575 -0.627 -0.000) 3.629 8.189 ( 9.259 1.186 -0.000) 9.334 8.468 ( 0.477 -2.801 -0.000) 2.841 9.750 ( 10.322 1.035 -0.000) 10.374 9.931 ( -3.587 2.785 0.000) 4.541 10.873 ( 6.386 -0.116 -0.000) 6.387 10.998 ( -5.515 -1.940 0.000) 5.846 11.419 ( 3.966 1.773 -0.000) 4.344 12.079 ( 1.852 -1.249 -0.000) 2.234 13.363 ( -4.073 0.655 0.000) 4.125 14.146 ( -3.038 -1.330 0.000) 3.316 16.111 ( -1.918 0.422 0.000) 1.964 17.574 ( 7.010 0.011 -0.000) 7.010 17.703 ( 8.138 -0.008 -0.000) 8.138 23.458 ( 12.878 0.104 -0.000) 12.879 23.733 ( 11.519 -0.087 -0.000) 11.520 ======================= Grid point 46 (22/77) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 3.183 -13.718 -0.401) 14.088 2.173 ( 6.286 -11.953 3.606) 13.978 2.352 ( 0.347 -5.155 1.786) 5.466 2.422 ( 5.827 -5.326 -4.625) 9.150 2.599 ( 6.690 -0.507 2.341) 7.106 2.755 ( 2.522 -3.948 0.991) 4.789 2.972 ( -3.056 3.282 -1.247) 4.655 3.202 ( -2.415 4.365 4.264) 6.562 3.499 ( 11.015 5.252 -5.820) 13.520 3.667 ( 17.316 3.560 1.573) 17.748 3.713 ( 9.021 -13.794 7.642) 18.168 4.232 ( 3.379 5.922 -2.836) 7.385 4.391 ( 1.669 1.445 -2.198) 3.115 4.954 ( -3.236 -4.949 -1.476) 6.094 5.261 ( -0.678 -16.758 0.417) 16.777 5.322 ( -2.014 -4.562 -1.286) 5.150 5.770 ( -3.186 -5.552 -4.352) 7.740 6.094 ( 7.197 -7.965 0.577) 10.750 6.252 ( -0.758 -4.896 -4.154) 6.465 6.707 ( -23.304 -9.777 3.063) 25.457 7.478 ( -35.918 -5.415 1.059) 36.339 7.610 ( -28.856 -21.247 -0.916) 35.846 7.920 ( 11.987 -7.895 4.362) 15.002 8.109 ( 11.748 -18.613 -0.003) 22.011 9.105 ( 29.014 -23.195 -1.239) 37.167 9.261 ( 29.447 -3.696 -3.553) 29.890 10.074 ( 7.734 -32.559 2.590) 33.565 11.403 ( -0.552 2.905 -0.082) 2.958 12.228 ( -4.163 -3.633 0.157) 5.528 13.953 ( -3.389 3.506 12.849) 13.743 14.823 ( -6.457 10.295 -16.419) 20.427 15.709 ( 15.416 4.317 0.483) 16.016 15.937 ( 19.697 3.858 0.037) 20.072 16.588 ( 0.155 -3.511 3.811) 5.184 21.667 ( 4.566 -26.975 -0.205) 27.360 22.020 ( 5.081 -29.826 -0.394) 30.258 ======================= Grid point 48 (23/77) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 8.600 -13.654 2.722) 16.365 2.123 ( 9.292 -9.470 4.936) 14.156 2.275 ( 2.603 -5.060 1.804) 5.969 2.485 ( 8.287 -4.667 -8.500) 12.756 2.633 ( 4.326 -5.366 0.465) 6.908 2.818 ( 5.925 -1.905 3.792) 7.287 2.956 ( -1.716 0.160 -1.362) 2.197 3.142 ( -4.922 0.560 8.590) 9.916 3.515 ( 3.933 -5.757 1.127) 7.063 3.912 ( 15.115 -3.159 -2.175) 15.594 4.139 ( 18.339 -2.240 -0.980) 18.502 4.291 ( 16.402 -11.224 -4.480) 20.373 4.566 ( 1.353 -2.398 -5.181) 5.867 4.828 ( 1.154 -17.484 -1.838) 17.618 4.895 ( 5.160 0.824 0.178) 5.229 5.247 ( -9.428 4.269 7.935) 13.041 5.711 ( -2.676 7.215 -9.914) 12.550 5.920 ( 1.257 -0.579 -3.528) 3.790 6.123 ( -17.827 -0.286 0.441) 17.835 6.408 ( -4.828 -0.518 2.584) 5.501 6.606 ( -20.363 -18.246 -0.072) 27.342 6.850 ( 2.730 -8.382 1.947) 9.028 7.545 ( 3.234 -26.613 -7.405) 27.812 8.485 ( 28.238 -5.299 2.441) 28.834 9.039 ( 16.100 -28.051 1.912) 32.400 9.569 ( 26.093 -25.861 1.225) 36.757 9.813 ( 20.247 -17.350 3.463) 26.888 11.422 ( -1.047 1.083 -1.564) 2.171 12.087 ( -3.040 -1.550 -0.216) 3.419 13.951 ( -5.160 5.057 15.225) 16.852 14.885 ( -11.100 13.005 -18.865) 25.460 16.129 ( 14.167 3.713 3.365) 15.027 16.416 ( 19.522 -2.094 -0.015) 19.635 16.486 ( 3.623 -10.464 2.360) 11.323 21.246 ( 15.643 -30.447 -0.666) 34.237 21.598 ( 15.898 -29.209 -0.487) 33.259 ======================= Grid point 53 (24/77) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -26.835 0.000 0.000) 26.835 1.187 ( -25.600 0.000 0.000) 25.600 2.146 ( -8.592 0.000 0.000) 8.592 2.226 ( -29.732 0.000 0.000) 29.732 2.365 ( -13.393 0.000 0.000) 13.393 2.409 ( -12.401 0.000 0.000) 12.401 2.444 ( -0.250 0.000 0.000) 0.250 3.335 ( -0.240 0.000 0.000) 0.240 3.335 ( 0.167 -0.000 -0.000) 0.167 3.387 ( 5.552 -0.000 -0.000) 5.552 3.702 ( 1.923 -0.000 -0.000) 1.923 3.973 ( -8.602 0.000 0.000) 8.602 4.369 ( -17.279 0.000 0.000) 17.279 4.497 ( -17.448 0.000 0.000) 17.448 4.684 ( -4.501 0.000 0.000) 4.501 5.400 ( -9.076 0.000 0.000) 9.076 5.715 ( 15.888 -0.000 -0.000) 15.888 5.894 ( 4.214 -0.000 -0.000) 4.214 6.154 ( -7.972 0.000 0.000) 7.972 6.499 ( 3.976 -0.000 -0.000) 3.976 6.822 ( -25.885 0.000 0.000) 25.885 7.161 ( -23.811 0.000 0.000) 23.811 7.332 ( -27.489 0.000 0.000) 27.489 7.561 ( -9.552 0.000 0.000) 9.552 7.737 ( -6.439 0.000 0.000) 6.439 8.621 ( -14.431 0.000 0.000) 14.431 8.623 ( -31.802 0.000 0.000) 31.802 11.337 ( -1.640 0.000 0.000) 1.640 12.052 ( -5.400 0.000 0.000) 5.400 13.861 ( 1.943 -0.000 -0.000) 1.943 15.727 ( 3.794 -0.000 -0.000) 3.794 15.857 ( 21.486 -0.000 -0.000) 21.486 15.893 ( 3.488 -0.000 -0.000) 3.488 16.168 ( -12.552 0.000 0.000) 12.552 20.410 ( -30.875 0.000 0.000) 30.875 20.665 ( -27.508 0.000 0.000) 27.508 ======================= Grid point 54 (25/77) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 14.529 -0.000 -0.434) 14.536 2.089 ( 15.226 -0.000 4.452) 15.863 2.350 ( 7.632 -0.000 -5.052) 9.152 2.365 ( 5.013 -0.000 3.499) 6.113 2.511 ( -0.510 0.000 1.699) 1.774 2.728 ( 5.431 -0.000 -0.008) 5.431 3.057 ( -8.040 0.000 -0.359) 8.048 3.202 ( -4.982 0.000 -1.745) 5.279 3.328 ( -1.545 0.000 1.143) 1.922 3.430 ( -6.973 0.000 0.212) 6.977 3.697 ( 15.819 -0.000 7.478) 17.498 4.202 ( -1.063 0.000 -4.225) 4.356 4.379 ( -5.767 0.000 -1.243) 5.900 4.988 ( 6.901 -0.000 -2.221) 7.250 5.271 ( 12.875 -0.000 1.436) 12.955 5.355 ( 7.535 -0.000 -3.137) 8.162 5.811 ( 6.648 -0.000 -4.863) 8.237 5.878 ( 8.493 -0.000 4.976) 9.843 6.399 ( 7.924 -0.000 -5.616) 9.712 6.974 ( 12.110 -0.000 2.718) 12.412 7.628 ( 0.733 0.000 4.998) 5.052 7.945 ( 17.940 -0.000 3.810) 18.340 8.041 ( 13.311 -0.000 -1.988) 13.458 8.211 ( 23.434 -0.000 -0.866) 23.450 8.600 ( 23.041 -0.000 -0.254) 23.042 8.824 ( 2.007 -0.000 -3.711) 4.219 9.994 ( 35.233 -0.000 -2.245) 35.305 11.409 ( -2.842 0.000 1.776) 3.351 12.272 ( 4.319 -0.000 0.273) 4.327 13.989 ( -3.566 0.000 13.814) 14.267 14.896 ( -11.113 0.000 -16.924) 20.246 15.541 ( -4.691 0.000 0.052) 4.692 15.723 ( -4.254 0.000 -0.009) 4.254 16.589 ( 3.316 -0.000 4.328) 5.452 21.625 ( 26.842 -0.000 -0.499) 26.847 21.971 ( 30.343 -0.000 -0.278) 30.345 ======================= Grid point 58 (26/77) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( 0.000 0.859 0.000) 0.859 2.482 ( 0.000 2.206 0.000) 2.206 2.509 ( 0.000 1.103 0.000) 1.103 2.612 ( -0.000 4.270 0.000) 4.270 2.635 ( 0.000 7.258 -0.000) 7.258 2.851 ( 0.000 0.168 0.000) 0.168 3.013 ( 0.000 -0.117 0.000) 0.117 3.137 ( 0.000 3.639 0.000) 3.639 3.480 ( 0.000 0.676 0.000) 0.676 3.674 ( 0.000 -3.539 -0.000) 3.539 4.121 ( 0.000 19.890 -0.000) 19.890 4.262 ( 0.000 21.411 0.000) 21.411 4.695 ( 0.000 6.482 0.000) 6.482 4.880 ( 0.000 -10.252 -0.000) 10.252 5.313 ( 0.000 -3.676 0.000) 3.676 5.655 ( 0.000 -5.566 0.000) 5.566 5.657 ( 0.000 -21.255 -0.000) 21.255 6.019 ( 0.000 -12.104 0.000) 12.104 6.294 ( 0.000 -28.261 0.000) 28.261 6.523 ( 0.000 -15.545 0.000) 15.545 7.042 ( 0.000 2.818 0.000) 2.818 7.552 ( 0.000 -22.550 0.000) 22.550 8.399 ( 0.000 19.246 0.000) 19.246 8.717 ( 0.000 7.474 0.000) 7.474 9.885 ( 0.000 25.643 0.000) 25.643 10.031 ( 0.000 13.900 -0.000) 13.900 11.051 ( 0.000 1.735 0.000) 1.735 11.157 ( -0.000 5.013 -0.000) 5.013 12.165 ( 0.000 -7.874 0.000) 7.874 13.777 ( 0.000 -6.277 0.000) 6.277 14.499 ( 0.000 -7.149 0.000) 7.149 15.988 ( 0.000 17.227 0.000) 17.227 16.383 ( 0.000 30.426 0.000) 30.426 16.698 ( 0.000 7.516 0.000) 7.516 22.411 ( 0.000 11.804 0.000) 11.804 22.823 ( 0.000 9.816 0.000) 9.816 ======================= Grid point 60 (27/77) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 6.270 21.275 0.000) 22.180 1.826 ( 13.281 16.529 -0.000) 21.203 2.242 ( -1.760 2.271 0.000) 2.873 2.425 ( 9.392 5.822 -0.000) 11.050 2.550 ( 7.464 0.180 -0.000) 7.467 2.629 ( 2.380 7.052 0.000) 7.443 3.058 ( -1.020 21.795 0.000) 21.819 3.082 ( -6.191 -5.408 0.000) 8.221 3.344 ( 4.155 2.110 -0.000) 4.660 3.632 ( 19.889 -1.744 -0.000) 19.966 3.763 ( 13.643 -3.018 -0.000) 13.973 4.154 ( 3.175 8.164 -0.000) 8.759 4.601 ( 1.563 -6.540 -0.000) 6.724 4.831 ( 3.907 19.455 0.000) 19.843 4.928 ( -5.098 20.728 0.000) 21.345 5.236 ( -4.009 -13.730 -0.000) 14.304 5.849 ( -0.380 -1.946 -0.000) 1.983 5.927 ( 24.391 6.075 -0.000) 25.137 6.189 ( -9.378 6.035 0.000) 11.152 6.460 ( -16.326 9.580 0.000) 18.929 7.139 ( -30.302 24.480 0.000) 38.954 7.275 ( -23.908 16.024 0.000) 28.781 7.606 ( -3.646 20.424 0.000) 20.747 7.848 ( 24.012 1.042 -0.000) 24.035 8.586 ( 31.043 30.113 -0.000) 43.249 9.226 ( 28.689 7.455 -0.000) 29.642 9.338 ( 2.154 36.289 0.000) 36.353 11.403 ( 2.550 1.101 -0.000) 2.778 12.142 ( -2.225 4.520 0.000) 5.038 13.811 ( -1.778 -1.323 0.000) 2.217 15.352 ( -8.506 -17.561 0.000) 19.513 15.782 ( 13.094 -4.061 -0.000) 13.710 16.015 ( 17.819 -3.684 -0.000) 18.196 16.392 ( 0.817 9.061 0.000) 9.097 21.079 ( 4.002 31.646 0.000) 31.898 21.372 ( 7.145 33.227 0.000) 33.986 ======================= Grid point 61 (28/77) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( -1.814 1.589 -1.433) 2.805 2.468 ( -5.173 3.099 -2.454) 6.510 2.574 ( -1.508 4.501 2.949) 5.588 2.660 ( -1.121 4.917 2.282) 5.535 2.814 ( -1.097 1.256 -1.912) 2.537 2.852 ( 4.481 2.475 -1.479) 5.328 2.950 ( -2.444 -3.958 -5.737) 7.386 3.176 ( -2.695 3.800 0.688) 4.709 3.484 ( 2.048 -1.079 6.012) 6.443 3.716 ( 12.686 -4.409 -0.825) 13.455 4.361 ( -0.871 1.191 -10.724) 10.825 4.448 ( 0.797 -12.548 12.585) 17.790 4.760 ( -0.090 0.478 1.127) 1.228 4.833 ( 0.553 14.154 -1.353) 14.229 5.113 ( 4.120 -30.368 0.488) 30.650 5.192 ( -0.953 -9.233 -0.469) 9.294 5.283 ( 1.716 -26.185 0.112) 26.242 5.671 ( -6.724 -9.541 0.041) 11.673 6.008 ( -0.402 -20.656 -0.624) 20.669 6.241 ( -1.850 18.014 1.367) 18.160 7.110 ( -13.088 -5.983 0.634) 14.404 7.449 ( -1.632 24.588 -0.074) 24.642 8.405 ( -12.030 -2.239 3.473) 12.720 9.069 ( 1.060 23.462 -3.105) 23.690 10.001 ( -11.303 -1.041 -4.761) 12.309 10.357 ( -0.544 19.646 1.258) 19.694 10.953 ( -14.588 9.546 -3.659) 17.814 11.303 ( 3.653 -0.824 3.411) 5.066 12.028 ( -0.271 -4.234 1.245) 4.421 13.670 ( 2.808 -6.784 -3.852) 8.292 14.387 ( 3.499 -7.393 6.259) 10.300 16.190 ( 1.375 2.117 -1.506) 2.940 16.967 ( -2.493 18.620 -0.176) 18.786 16.969 ( -1.567 25.746 -0.002) 25.794 22.567 ( -14.662 18.759 -0.362) 23.812 22.926 ( -15.166 16.701 0.329) 22.561 ======================= Grid point 62 (29/77) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 5.233 13.374 -0.000) 14.361 2.255 ( 5.318 8.312 -0.000) 9.868 2.377 ( 4.309 7.239 -0.000) 8.424 2.613 ( 3.617 -0.589 -0.000) 3.665 2.699 ( 7.589 -1.187 -0.000) 7.681 2.767 ( 2.399 2.243 -0.000) 3.285 2.994 ( -8.054 -1.348 0.000) 8.166 3.028 ( 4.624 2.039 -0.000) 5.053 3.635 ( 0.821 1.686 -0.000) 1.876 3.961 ( 12.446 -0.624 -0.000) 12.461 4.077 ( 16.152 -3.605 -0.000) 16.550 4.380 ( 10.180 -14.999 -0.000) 18.127 4.492 ( 14.106 7.419 -0.000) 15.937 4.962 ( -8.248 3.299 0.000) 8.883 5.148 ( -2.148 6.730 0.000) 7.064 5.330 ( -1.679 16.374 0.000) 16.460 5.689 ( -10.361 -4.732 0.000) 11.391 6.066 ( -26.313 3.621 0.000) 26.560 6.113 ( -4.805 2.160 0.000) 5.268 6.423 ( -12.229 3.962 0.000) 12.855 6.956 ( 2.447 4.776 -0.000) 5.367 7.044 ( -22.603 21.961 0.000) 31.514 8.197 ( 3.706 22.407 0.000) 22.711 8.407 ( 28.870 -0.130 -0.000) 28.870 9.530 ( 8.771 22.725 -0.000) 24.359 9.892 ( 25.871 3.070 -0.000) 26.053 10.172 ( 14.730 27.903 -0.000) 31.552 11.438 ( 0.483 -1.414 -0.000) 1.494 12.128 ( -4.956 1.817 0.000) 5.279 13.730 ( -4.031 -1.154 0.000) 4.193 14.864 ( -9.928 -12.053 0.000) 15.616 16.025 ( 14.132 -2.013 -0.000) 14.274 16.421 ( 26.208 -0.986 -0.000) 26.227 16.603 ( 8.174 4.978 -0.000) 9.571 21.827 ( 11.972 26.088 -0.000) 28.704 22.199 ( 12.371 27.846 -0.000) 30.470 ======================= Grid point 63 (30/77) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( -5.723 5.723 -1.824) 8.296 2.450 ( -1.781 1.781 -3.723) 4.495 2.586 ( -4.023 4.023 0.113) 5.690 2.740 ( -1.301 1.301 7.183) 7.415 2.771 ( -0.102 0.102 -3.833) 3.835 2.860 ( 0.242 -0.242 -7.474) 7.482 2.956 ( 0.924 -0.924 -1.949) 2.347 3.187 ( -3.684 3.684 3.656) 6.365 3.500 ( 1.143 -1.143 7.427) 7.601 3.989 ( 13.877 -13.877 -13.155) 23.626 4.027 ( 11.233 -11.233 7.134) 17.414 4.394 ( 2.234 -2.234 3.979) 5.081 4.712 ( 12.129 -12.129 -0.137) 17.154 4.877 ( 10.752 -10.752 12.694) 19.808 4.913 ( 14.468 -14.468 0.988) 20.485 4.976 ( 3.767 -3.767 -10.182) 11.491 5.326 ( -1.425 1.425 -4.198) 4.657 5.331 ( -6.726 6.726 3.356) 10.087 5.808 ( 4.433 -4.433 -0.643) 6.302 6.623 ( -13.409 13.409 -4.125) 19.407 6.729 ( -10.112 10.112 6.372) 15.656 7.828 ( -12.946 12.946 -7.216) 19.679 8.109 ( -7.702 7.702 13.048) 16.997 9.471 ( -10.131 10.131 2.283) 14.508 9.713 ( -5.764 5.764 -15.980) 17.940 10.605 ( -8.654 8.654 -0.375) 12.245 10.861 ( -11.767 11.767 3.519) 17.010 11.313 ( 1.071 -1.071 -1.324) 2.012 11.988 ( 0.436 -0.436 2.973) 3.036 13.629 ( 5.400 -5.400 -4.955) 9.104 14.347 ( 6.130 -6.130 8.203) 11.935 16.213 ( 1.886 -1.886 -2.233) 3.478 17.154 ( -10.993 10.993 -0.070) 15.547 17.235 ( -11.854 11.854 0.053) 16.765 22.602 ( -21.727 21.727 -0.503) 30.731 22.933 ( -20.843 20.843 0.457) 29.480 ======================= Grid point 64 (31/77) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 0.241 2.432 0.000) 2.444 2.430 ( 2.239 3.687 -0.000) 4.314 2.620 ( 4.905 5.891 -0.000) 7.665 2.694 ( 4.688 0.560 -0.000) 4.721 2.775 ( 2.276 -2.357 -0.000) 3.276 2.833 ( 1.508 0.853 -0.000) 1.733 2.858 ( -2.840 0.074 0.000) 2.841 3.203 ( 5.950 2.439 -0.000) 6.431 3.528 ( -1.309 -6.245 -0.000) 6.381 3.806 ( -10.664 -10.078 0.000) 14.672 4.102 ( 2.353 0.570 -0.000) 2.422 4.754 ( 5.359 0.118 -0.000) 5.360 4.792 ( -3.373 -1.778 0.000) 3.813 4.811 ( 1.460 1.865 -0.000) 2.369 5.025 ( -7.894 2.483 0.000) 8.276 5.155 ( -26.515 -8.466 0.000) 27.833 5.277 ( -28.961 -1.750 0.000) 29.014 5.700 ( -9.894 7.693 0.000) 12.533 5.999 ( -20.342 0.760 0.000) 20.356 6.261 ( 17.124 1.135 -0.000) 17.162 7.135 ( -5.887 12.995 0.000) 14.266 7.412 ( 24.148 1.650 -0.000) 24.205 8.523 ( -2.696 9.055 0.000) 9.447 8.963 ( 25.542 0.700 -0.000) 25.552 9.943 ( -3.256 14.851 0.000) 15.204 10.373 ( 19.297 -0.165 -0.000) 19.298 10.902 ( 14.119 14.146 -0.000) 19.986 11.346 ( -4.869 -3.408 0.000) 5.943 12.061 ( -2.286 -0.187 0.000) 2.294 13.605 ( -6.268 -0.661 0.000) 6.303 14.480 ( -8.588 -7.403 0.000) 11.339 16.167 ( 2.193 -0.199 -0.000) 2.202 16.964 ( 18.682 2.614 -0.000) 18.864 16.969 ( 25.991 1.534 -0.000) 26.037 22.561 ( 18.790 14.886 -0.000) 23.972 22.931 ( 16.653 14.945 -0.000) 22.376 ======================= Grid point 66 (32/77) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( -5.148 2.597 0.000) 5.766 2.532 ( 2.601 2.002 -0.000) 3.282 2.681 ( -9.011 1.324 0.000) 9.108 2.725 ( 3.576 -4.853 -0.000) 6.028 2.765 ( 2.349 1.997 -0.000) 3.083 2.886 ( 2.323 0.438 -0.000) 2.364 2.891 ( -0.080 2.444 0.000) 2.445 3.331 ( 3.953 0.309 -0.000) 3.965 3.438 ( -11.482 -1.520 0.000) 11.583 3.447 ( 0.402 -2.636 -0.000) 2.666 4.070 ( -9.923 -0.292 0.000) 9.927 4.288 ( -28.371 0.651 0.000) 28.378 4.412 ( -18.459 0.707 0.000) 18.473 4.478 ( -15.929 -4.857 0.000) 16.653 4.552 ( -32.625 -0.336 0.000) 32.627 5.135 ( 1.561 2.212 -0.000) 2.707 5.156 ( 13.259 0.680 -0.000) 13.276 5.640 ( -5.827 0.571 0.000) 5.855 5.759 ( -6.439 -0.667 0.000) 6.474 6.703 ( 22.489 -0.268 -0.000) 22.490 7.225 ( 0.900 -0.698 -0.000) 1.139 7.884 ( 20.189 0.545 -0.000) 20.196 8.502 ( -3.504 -3.356 0.000) 4.852 9.448 ( 19.074 2.451 -0.000) 19.230 10.035 ( -6.025 4.156 0.000) 7.320 10.680 ( 12.864 -0.675 -0.000) 12.882 11.136 ( -7.224 -4.186 0.000) 8.349 11.299 ( 7.801 4.167 -0.000) 8.844 12.039 ( 1.626 -1.795 -0.000) 2.422 13.475 ( -6.774 1.515 0.000) 6.941 14.233 ( -5.529 -2.833 0.000) 6.213 16.158 ( -2.358 0.830 0.000) 2.500 17.353 ( 15.088 0.029 -0.000) 15.088 17.444 ( 17.921 -0.013 -0.000) 17.921 23.116 ( 19.869 0.205 -0.000) 19.870 23.429 ( 17.485 -0.174 -0.000) 17.486 ======================= Grid point 69 (33/77) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( -10.861 10.861 0.000) 15.360 2.517 ( -4.336 4.336 0.000) 6.133 2.585 ( -0.031 0.031 0.000) 0.043 2.707 ( 4.483 -4.483 -0.000) 6.340 2.821 ( -1.472 1.472 0.000) 2.082 2.909 ( -0.749 0.749 0.000) 1.060 2.915 ( -1.088 1.088 0.000) 1.539 3.299 ( -2.093 2.093 0.000) 2.960 3.377 ( 1.681 -1.681 -0.000) 2.377 3.428 ( -1.184 1.184 0.000) 1.675 3.775 ( -19.006 19.006 0.000) 26.879 4.121 ( -6.515 6.515 0.000) 9.213 4.172 ( -16.531 16.531 0.000) 23.378 4.230 ( -5.838 5.838 0.000) 8.256 4.270 ( -2.230 2.230 0.000) 3.154 5.168 ( -0.972 0.972 0.000) 1.374 5.334 ( 0.404 -0.404 -0.000) 0.571 5.547 ( 3.071 -3.071 -0.000) 4.343 5.677 ( -2.602 2.602 0.000) 3.680 7.013 ( 7.125 -7.125 -0.000) 10.076 7.155 ( 8.422 -8.422 -0.000) 11.911 8.181 ( 4.241 -4.241 -0.000) 5.998 8.342 ( 7.209 -7.209 -0.000) 10.195 9.741 ( 5.035 -5.035 -0.000) 7.121 9.943 ( -1.402 1.402 0.000) 1.983 10.863 ( 4.053 -4.053 -0.000) 5.732 10.953 ( -0.068 0.068 0.000) 0.096 11.414 ( 2.157 -2.157 -0.000) 3.051 12.038 ( 2.583 -2.583 -0.000) 3.652 13.419 ( -4.758 4.758 0.000) 6.729 14.149 ( -1.577 1.577 0.000) 2.230 16.139 ( -2.217 2.217 0.000) 3.135 17.512 ( 6.369 -6.369 -0.000) 9.008 17.632 ( 7.292 -7.292 -0.000) 10.312 23.323 ( 12.998 -12.998 -0.000) 18.382 23.606 ( 12.086 -12.086 -0.000) 17.093 ======================= Grid point 75 (34/77) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( 4.901 -16.703 4.777) 18.051 1.901 ( 12.207 -14.837 6.190) 20.186 2.253 ( 0.035 -4.813 0.777) 4.875 2.297 ( 9.153 -6.715 -8.443) 14.148 2.551 ( 3.113 -4.295 -0.142) 5.306 2.691 ( 5.937 -2.611 3.223) 7.242 3.036 ( -6.103 0.077 -0.148) 6.106 3.226 ( -2.845 -7.728 9.330) 12.444 3.389 ( 7.792 -8.426 4.998) 12.517 3.588 ( 13.807 3.111 -3.483) 14.576 3.743 ( 17.558 1.888 -0.863) 17.680 4.083 ( 4.740 -10.956 -8.895) 14.887 4.539 ( 0.975 -7.381 -4.202) 8.549 4.776 ( 2.069 -6.788 -0.210) 7.100 4.906 ( -3.588 -14.848 -2.592) 15.493 5.357 ( -2.466 7.933 7.683) 11.316 5.722 ( 0.529 3.571 -7.937) 8.720 5.931 ( 10.272 -7.708 -0.477) 12.851 6.138 ( 2.662 -6.135 -4.300) 7.951 6.503 ( -17.128 -9.554 3.458) 19.916 7.122 ( -29.063 -24.308 -0.755) 37.896 7.325 ( -25.946 -15.866 3.036) 30.563 7.529 ( -6.594 -19.572 -3.581) 20.961 7.934 ( 24.110 -4.981 4.128) 24.963 8.562 ( 29.967 -30.133 -1.584) 42.527 9.094 ( 23.005 -17.919 -6.830) 29.950 9.401 ( 17.500 -29.708 2.554) 34.573 11.435 ( -0.390 0.832 1.687) 1.921 12.146 ( -2.458 -4.337 0.328) 4.996 14.047 ( -4.015 6.188 18.622) 20.030 15.089 ( -8.444 15.967 -19.553) 26.619 15.802 ( 14.665 4.792 0.826) 15.451 16.016 ( 17.890 3.680 0.053) 18.265 16.476 ( -0.812 -7.813 5.199) 9.420 21.038 ( 5.584 -34.890 -2.592) 35.429 21.376 ( 6.560 -32.293 0.135) 32.953 ======================= Grid point 77 (35/77) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 12.641 -12.641 7.417) 19.355 1.904 ( 12.771 -12.771 6.706) 19.265 2.202 ( 2.486 -2.486 0.179) 3.520 2.357 ( 8.367 -8.367 -10.575) 15.869 2.503 ( 6.809 -6.809 -0.670) 9.653 2.753 ( 4.435 -4.435 4.395) 7.659 2.903 ( 9.580 -9.580 9.136) 16.341 3.123 ( -0.401 0.401 4.988) 5.020 3.417 ( 1.474 -1.474 3.179) 3.801 3.876 ( 2.362 -2.362 -7.801) 8.486 3.990 ( 12.593 -12.593 -0.772) 17.827 4.027 ( 16.249 -16.249 0.155) 22.980 4.247 ( 15.487 -15.487 -19.587) 29.383 4.667 ( 4.391 -4.391 4.539) 7.692 4.841 ( 4.421 -4.421 2.891) 6.888 5.394 ( -6.254 6.254 1.377) 8.951 5.898 ( 1.845 -1.845 -7.587) 8.023 5.911 ( -8.171 8.171 -2.937) 11.922 6.197 ( -7.461 7.461 0.483) 10.562 6.428 ( -2.197 2.197 1.157) 3.315 6.507 ( -3.299 3.299 1.843) 5.017 6.546 ( 13.290 -13.290 2.210) 18.925 7.164 ( 6.917 -6.917 -7.071) 12.070 8.271 ( 18.547 -18.547 -2.290) 26.329 8.473 ( 26.523 -26.523 -0.062) 37.510 8.943 ( 31.834 -31.834 2.677) 45.100 9.474 ( 19.487 -19.487 0.633) 27.567 11.440 ( -0.815 0.815 0.781) 1.392 12.065 ( 0.543 -0.543 0.193) 0.791 14.070 ( -6.887 6.887 20.186) 22.413 15.171 ( -14.699 14.699 -19.944) 28.808 16.200 ( 2.207 -2.207 6.895) 7.569 16.220 ( 9.847 -9.847 0.154) 13.927 16.313 ( 8.757 -8.757 -0.080) 12.384 20.674 ( 24.914 -24.914 -3.546) 35.411 21.088 ( 20.331 -20.331 0.258) 28.753 ======================= Grid point 80 (36/77) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -21.010 0.000 0.000) 21.010 1.658 ( -23.224 0.000 0.000) 23.224 2.282 ( -0.351 0.000 0.000) 0.351 2.310 ( -7.455 0.000 0.000) 7.455 2.451 ( -0.466 0.000 0.000) 0.466 2.603 ( -7.443 0.000 0.000) 7.443 3.060 ( -31.134 0.000 0.000) 31.134 3.234 ( 8.611 -0.000 -0.000) 8.611 3.310 ( 2.500 -0.000 -0.000) 2.500 3.330 ( 0.811 -0.000 -0.000) 0.811 3.632 ( 4.883 -0.000 -0.000) 4.883 4.126 ( -7.043 0.000 0.000) 7.043 4.586 ( 5.759 -0.000 -0.000) 5.759 4.794 ( -21.567 0.000 0.000) 21.567 5.006 ( -21.603 0.000 0.000) 21.603 5.295 ( 17.910 -0.000 -0.000) 17.910 5.603 ( -10.740 0.000 0.000) 10.740 5.849 ( 0.071 -0.000 -0.000) 0.071 6.322 ( -8.378 0.000 0.000) 8.378 6.662 ( -14.091 0.000 0.000) 14.091 7.385 ( -28.732 0.000 0.000) 28.732 7.531 ( -1.255 0.000 0.000) 1.255 7.690 ( -27.632 0.000 0.000) 27.632 7.883 ( -7.903 0.000 0.000) 7.903 8.056 ( -30.421 0.000 0.000) 30.421 8.817 ( -5.633 0.000 0.000) 5.633 9.328 ( -36.487 0.000 0.000) 36.487 11.372 ( -1.469 0.000 0.000) 1.469 12.166 ( -5.622 0.000 0.000) 5.622 13.830 ( 1.124 -0.000 -0.000) 1.124 15.447 ( 18.698 -0.000 -0.000) 18.698 15.639 ( 4.842 -0.000 -0.000) 4.842 15.812 ( 4.427 -0.000 -0.000) 4.427 16.386 ( -8.750 0.000 0.000) 8.750 21.049 ( -31.563 0.000 0.000) 31.563 21.303 ( -34.480 0.000 0.000) 34.480 ======================= Grid point 81 (37/77) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 19.152 -0.000 7.114) 20.430 1.748 ( 17.499 -0.000 5.668) 18.394 2.179 ( 9.276 -0.000 -8.555) 12.619 2.268 ( 4.545 -0.000 -0.765) 4.609 2.520 ( -0.338 0.000 3.201) 3.219 2.621 ( 5.695 -0.000 1.219) 5.824 3.140 ( 14.485 -0.000 4.344) 15.122 3.279 ( -2.505 0.000 -1.423) 2.881 3.301 ( 5.070 -0.000 8.305) 9.731 3.352 ( -0.707 0.000 0.814) 1.078 3.588 ( -4.157 0.000 -2.629) 4.919 4.044 ( 9.997 -0.000 -9.611) 13.868 4.530 ( 8.554 -0.000 -3.739) 9.335 4.757 ( 6.585 -0.000 0.710) 6.624 4.963 ( 16.654 -0.000 -5.243) 17.460 5.380 ( -9.896 0.000 6.652) 11.923 5.690 ( 9.801 -0.000 6.908) 11.991 5.738 ( -2.004 0.000 -8.162) 8.405 6.222 ( 9.372 -0.000 -7.657) 12.102 6.705 ( 13.816 -0.000 3.342) 14.215 7.426 ( 28.725 -0.000 2.412) 28.826 7.583 ( 4.707 -0.000 3.071) 5.620 7.658 ( 27.679 -0.000 -1.707) 27.732 7.895 ( 7.688 -0.000 0.526) 7.706 8.066 ( 28.756 -0.000 1.254) 28.784 8.738 ( 8.419 -0.000 -6.584) 10.688 9.218 ( 40.706 -0.000 -5.630) 41.093 11.439 ( -0.746 0.000 3.426) 3.507 12.173 ( 5.386 -0.000 0.519) 5.411 14.092 ( -7.286 0.000 20.476) 21.734 15.186 ( -17.642 0.000 -19.704) 26.448 15.639 ( -4.849 0.000 0.066) 4.850 15.812 ( -4.433 0.000 -0.004) 4.433 16.487 ( 7.036 -0.000 5.976) 9.231 20.989 ( 36.151 -0.000 -3.713) 36.341 21.314 ( 33.041 -0.000 0.492) 33.044 ======================= Grid point 87 (38/77) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 0.000 -1.178 0.000) 1.178 2.537 ( 0.000 2.798 0.000) 2.798 2.560 ( 0.000 3.478 -0.000) 3.478 2.696 ( 0.000 3.858 0.000) 3.858 2.780 ( 0.000 6.243 -0.000) 6.243 2.829 ( 0.000 -2.230 0.000) 2.230 2.986 ( 0.000 -2.535 0.000) 2.535 3.203 ( 0.000 2.841 0.000) 2.841 3.462 ( 0.000 -0.243 0.000) 0.243 3.584 ( 0.000 -4.379 -0.000) 4.379 4.367 ( 0.000 4.249 -0.000) 4.249 4.441 ( 0.000 -17.688 0.000) 17.688 4.763 ( 0.000 -0.487 0.000) 0.487 4.824 ( 0.000 13.709 0.000) 13.709 5.064 ( 0.000 -36.110 -0.000) 36.110 5.212 ( 0.000 -5.640 0.000) 5.640 5.260 ( 0.000 -34.159 0.000) 34.159 5.745 ( 0.000 -7.120 0.000) 7.120 6.013 ( 0.000 -21.478 -0.000) 21.478 6.261 ( 0.000 17.474 0.000) 17.474 7.241 ( 0.000 -4.140 0.000) 4.140 7.468 ( 0.000 22.272 0.000) 22.272 8.527 ( 0.000 -1.925 -0.000) 1.925 9.058 ( 0.000 22.109 0.000) 22.109 10.117 ( 0.000 -1.448 0.000) 1.448 10.360 ( 0.000 19.145 0.000) 19.145 11.162 ( 0.000 8.514 0.000) 8.514 11.207 ( -0.000 -0.944 -0.000) 0.944 12.031 ( 0.000 -4.468 0.000) 4.468 13.640 ( 0.000 -7.054 0.000) 7.054 14.352 ( 0.000 -7.201 0.000) 7.201 16.175 ( 0.000 2.146 0.000) 2.146 16.983 ( 0.000 27.575 0.000) 27.575 16.990 ( 0.000 19.353 0.000) 19.353 22.718 ( 0.000 18.431 0.000) 18.431 23.084 ( 0.000 15.824 -0.000) 15.824 ======================= Grid point 89 (39/77) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 3.272 17.054 0.000) 17.365 2.128 ( 7.128 13.395 -0.000) 15.173 2.318 ( 1.264 5.025 0.000) 5.181 2.509 ( 5.915 2.389 -0.000) 6.379 2.547 ( 6.859 -0.383 -0.000) 6.869 2.741 ( 0.830 4.319 0.000) 4.398 2.988 ( -1.714 -3.465 0.000) 3.866 3.148 ( -6.694 -3.640 0.000) 7.620 3.586 ( 21.156 -2.421 -0.000) 21.294 3.617 ( 3.809 15.167 0.000) 15.638 3.641 ( 15.838 -7.835 -0.000) 17.671 4.304 ( 4.684 6.621 -0.000) 8.110 4.345 ( -1.131 -15.163 -0.000) 15.205 5.076 ( -3.753 0.360 0.000) 3.770 5.154 ( 0.386 11.877 0.000) 11.884 5.362 ( -2.176 17.072 0.000) 17.210 5.846 ( -4.586 1.520 0.000) 4.832 6.078 ( 20.464 7.641 -0.000) 21.844 6.298 ( -12.408 4.388 0.000) 13.161 6.678 ( -22.816 10.966 0.000) 25.315 7.463 ( -35.231 5.861 0.000) 35.715 7.622 ( -28.638 21.775 0.000) 35.976 7.871 ( 19.197 1.882 -0.000) 19.289 8.092 ( 6.173 23.610 0.000) 24.403 9.125 ( 28.931 22.973 -0.000) 36.943 9.314 ( 30.477 1.973 -0.000) 30.541 10.036 ( 1.152 32.270 0.000) 32.291 11.403 ( 2.213 -1.602 -0.000) 2.732 12.226 ( -4.010 3.706 0.000) 5.460 13.795 ( -2.353 -0.150 0.000) 2.358 15.039 ( -6.956 -13.602 0.000) 15.278 15.700 ( 14.606 -3.950 -0.000) 15.130 15.937 ( 19.623 -3.843 -0.000) 19.996 16.528 ( 1.093 4.817 0.000) 4.939 21.670 ( 4.186 26.095 0.000) 26.429 22.025 ( 5.227 29.961 0.000) 30.414 ======================= Grid point 90 (40/77) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 3.046 -0.705 -2.848) 4.229 2.535 ( -3.505 2.562 -3.774) 5.752 2.618 ( -0.180 -1.338 1.230) 1.827 2.739 ( -0.027 1.177 4.530) 4.681 2.784 ( 0.265 -0.001 -1.004) 1.039 2.888 ( 0.827 0.045 -3.765) 3.855 2.915 ( -0.901 0.043 -2.606) 2.758 3.238 ( -1.285 2.174 3.237) 4.105 3.487 ( 0.155 1.355 3.989) 4.216 3.635 ( 12.088 -3.375 -2.632) 12.823 3.960 ( 2.479 -25.288 1.199) 25.437 4.357 ( 1.421 -3.845 1.521) 4.372 4.407 ( 12.077 -33.644 -0.657) 35.752 4.640 ( 10.006 -27.051 0.746) 28.852 4.785 ( 2.685 -2.145 9.561) 10.160 4.930 ( 1.210 -6.692 -8.376) 10.789 5.275 ( 1.207 12.070 -1.297) 12.199 5.556 ( -8.137 -4.536 -0.057) 9.316 5.762 ( 1.132 -5.971 0.209) 6.081 6.694 ( -1.390 23.235 0.101) 23.277 7.063 ( -13.618 0.247 1.134) 13.668 7.922 ( -0.724 21.069 -1.698) 21.150 8.346 ( -10.931 -2.890 5.187) 12.440 9.499 ( 1.989 18.625 -1.984) 18.836 9.921 ( -9.787 -5.390 -6.351) 12.852 10.683 ( -0.580 12.715 0.470) 12.737 11.052 ( -6.771 -1.221 3.877) 7.897 11.321 ( -1.330 4.237 -3.542) 5.681 11.990 ( -0.314 -0.010 2.346) 2.367 13.539 ( 3.244 -5.906 -2.298) 7.120 14.253 ( 3.232 -5.821 4.066) 7.801 16.175 ( 1.533 -2.201 -1.133) 2.912 17.308 ( -4.650 14.018 -0.039) 14.769 17.398 ( -4.848 16.393 0.022) 17.095 22.972 ( -13.781 20.279 -0.275) 24.520 23.290 ( -13.352 18.330 0.237) 22.679 ======================= Grid point 91 (41/77) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 1.058 5.425 0.000) 5.528 2.399 ( 1.659 5.968 0.000) 6.194 2.514 ( 4.949 6.041 -0.000) 7.809 2.598 ( 4.594 -0.660 -0.000) 4.641 2.658 ( 6.776 -2.689 -0.000) 7.290 2.802 ( 1.226 2.109 -0.000) 2.440 2.970 ( -5.762 -0.673 0.000) 5.801 3.078 ( 6.236 2.666 -0.000) 6.782 3.549 ( -0.357 -6.787 -0.000) 6.796 3.955 ( 14.259 0.234 -0.000) 14.261 3.991 ( -8.274 -7.646 0.000) 11.266 4.223 ( 28.708 0.381 -0.000) 28.711 4.602 ( 13.961 3.567 -0.000) 14.409 5.033 ( -7.028 3.354 0.000) 7.787 5.214 ( -7.929 -0.010 0.000) 7.929 5.584 ( -4.228 8.338 0.000) 9.349 5.642 ( -17.721 -0.361 0.000) 17.725 6.135 ( -4.911 -0.058 0.000) 4.911 6.151 ( -30.267 4.058 0.000) 30.537 6.497 ( -17.417 3.053 0.000) 17.683 7.024 ( 2.755 2.106 -0.000) 3.467 7.412 ( -22.894 13.337 0.000) 26.495 8.421 ( 27.943 1.638 -0.000) 27.991 8.547 ( 0.974 11.672 0.000) 11.713 9.893 ( 10.956 12.827 -0.000) 16.870 9.913 ( 26.440 -0.426 -0.000) 26.443 10.663 ( 7.480 20.936 -0.000) 22.232 11.373 ( 1.687 -5.575 -0.000) 5.825 12.158 ( -6.657 1.032 0.000) 6.736 13.724 ( -5.345 0.757 0.000) 5.398 14.654 ( -8.377 -8.919 0.000) 12.236 15.993 ( 16.030 -1.061 -0.000) 16.066 16.396 ( 29.448 -1.175 -0.000) 29.471 16.670 ( 8.267 2.043 -0.000) 8.515 22.251 ( 11.712 15.234 -0.000) 19.215 22.657 ( 10.375 16.456 -0.000) 19.453 ======================= Grid point 93 (42/77) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -1.752 2.123 0.000) 2.753 2.474 ( 2.912 1.187 -0.000) 3.144 2.641 ( 4.534 -5.346 -0.000) 7.010 2.694 ( 3.908 -1.057 -0.000) 4.048 2.752 ( 5.381 3.065 -0.000) 6.193 2.878 ( -5.201 1.800 0.000) 5.504 2.887 ( 0.527 3.408 0.000) 3.449 3.239 ( 5.016 1.483 -0.000) 5.231 3.442 ( -0.114 -3.466 -0.000) 3.468 3.669 ( -10.603 -2.370 0.000) 10.865 4.124 ( 1.577 1.724 -0.000) 2.336 4.714 ( -11.180 -5.153 0.000) 12.310 4.751 ( 13.342 0.004 -0.000) 13.342 4.859 ( -9.240 2.425 0.000) 9.553 5.041 ( -15.576 -2.157 0.000) 15.725 5.094 ( -16.184 2.635 0.000) 16.397 5.259 ( -33.939 0.093 0.000) 33.940 5.779 ( -9.071 -0.127 0.000) 9.072 6.013 ( -21.217 0.486 0.000) 21.222 6.260 ( 18.177 -1.176 -0.000) 18.215 7.265 ( -6.262 -0.513 0.000) 6.283 7.425 ( 24.186 -0.062 -0.000) 24.186 8.587 ( -4.353 -3.017 0.000) 5.296 9.005 ( 24.680 3.282 -0.000) 24.897 10.130 ( -1.839 3.473 0.000) 3.930 10.355 ( 19.595 -1.121 -0.000) 19.627 11.125 ( 8.557 8.254 -0.000) 11.889 11.237 ( -1.699 -7.983 -0.000) 8.162 12.048 ( -3.309 -1.029 0.000) 3.465 13.623 ( -7.621 2.656 0.000) 8.070 14.361 ( -6.977 -4.493 0.000) 8.299 16.175 ( 2.141 1.097 -0.000) 2.406 16.983 ( 27.575 0.004 -0.000) 27.575 16.990 ( 19.357 0.145 -0.000) 19.358 22.718 ( 18.431 0.280 -0.000) 18.433 23.084 ( 15.824 -0.246 -0.000) 15.826 ======================= Grid point 96 (43/77) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( -0.862 6.980 0.000) 7.033 2.563 ( 2.503 0.897 -0.000) 2.659 2.607 ( 5.242 -6.649 -0.000) 8.467 2.666 ( -4.073 -2.461 0.000) 4.759 2.825 ( -1.846 1.692 0.000) 2.504 2.917 ( 1.599 3.798 -0.000) 4.121 2.922 ( -0.558 0.474 0.000) 0.732 3.316 ( 0.376 -6.268 -0.000) 6.279 3.332 ( 2.637 -0.034 -0.000) 2.637 3.583 ( -11.763 12.806 0.000) 17.389 4.126 ( -8.163 5.454 0.000) 9.818 4.356 ( -12.510 1.940 0.000) 12.660 4.451 ( -25.121 6.403 0.000) 25.924 4.452 ( -17.807 3.446 0.000) 18.137 4.644 ( -28.419 9.432 0.000) 29.943 5.168 ( 1.371 0.930 -0.000) 1.656 5.195 ( 13.378 3.005 -0.000) 13.711 5.560 ( -4.231 -8.395 0.000) 9.401 5.765 ( -6.868 1.406 0.000) 7.010 6.682 ( 22.964 -1.575 -0.000) 23.018 7.070 ( 1.054 -14.508 -0.000) 14.547 7.897 ( 21.152 1.063 -0.000) 21.179 8.321 ( -2.918 -14.604 -0.000) 14.893 9.502 ( 17.470 1.685 -0.000) 17.551 10.026 ( -5.230 -4.140 0.000) 6.670 10.673 ( 13.502 -0.386 -0.000) 13.507 11.007 ( -2.960 -8.803 -0.000) 9.287 11.340 ( 4.905 0.108 -0.000) 4.906 11.995 ( 1.066 -2.224 -0.000) 2.466 13.546 ( -7.715 5.553 0.000) 9.506 14.205 ( -3.859 -0.063 0.000) 3.859 16.191 ( -2.571 2.329 0.000) 3.469 17.309 ( 13.991 -4.624 -0.000) 14.736 17.397 ( 16.394 -4.869 -0.000) 17.102 22.976 ( 20.190 -13.584 -0.000) 24.335 23.287 ( 18.413 -13.527 -0.000) 22.847 ======================= Grid point 105 (44/77) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 7.954 -16.866 12.340) 22.360 1.587 ( 18.191 -16.297 9.105) 26.066 2.116 ( 9.686 -8.529 -9.471) 16.008 2.184 ( 3.905 -6.532 -7.891) 10.963 2.419 ( 0.820 -10.405 3.868) 11.131 2.623 ( 9.640 -14.050 10.505) 20.017 2.669 ( 7.107 -15.814 10.837) 20.446 3.203 ( -6.318 4.571 0.675) 7.828 3.402 ( 3.475 3.382 0.113) 4.851 3.613 ( 14.436 -1.659 -2.842) 14.806 3.708 ( 12.011 -6.209 -1.345) 13.588 3.896 ( 1.829 -6.282 -12.198) 13.842 4.091 ( 1.714 -25.959 -11.960) 28.633 4.610 ( 0.758 -12.133 1.838) 12.295 4.777 ( 1.929 -0.308 5.865) 6.181 5.471 ( -1.895 1.126 -0.726) 2.321 5.815 ( 13.158 -3.017 -4.698) 14.294 5.984 ( -1.619 5.931 -0.360) 6.159 6.047 ( 10.759 7.703 -1.572) 13.325 6.396 ( -9.718 2.815 1.372) 10.210 6.692 ( -19.713 -16.747 -0.633) 25.874 6.791 ( -8.267 -29.096 0.104) 30.248 7.351 ( -24.396 -3.514 -1.047) 24.670 7.781 ( 25.632 -12.575 -0.999) 28.568 7.931 ( 28.605 -30.534 -0.791) 41.848 8.417 ( 19.460 -41.621 -11.966) 47.478 9.011 ( 25.699 -16.651 0.851) 30.634 11.455 ( -0.705 1.533 3.440) 3.832 12.063 ( -0.176 -3.713 0.725) 3.788 14.224 ( -7.907 12.383 26.647) 30.429 15.439 ( -11.206 17.703 -18.717) 28.094 15.897 ( 13.900 4.505 0.814) 14.635 16.072 ( 13.720 1.451 0.032) 13.796 16.280 ( -3.177 -10.723 6.248) 12.810 20.296 ( 12.137 -38.263 -8.716) 41.077 20.805 ( 8.078 -22.842 1.588) 24.280 ======================= Grid point 108 (45/77) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -16.809 0.000 0.000) 16.809 2.077 ( -18.274 0.000 0.000) 18.274 2.316 ( -2.785 0.000 0.000) 2.785 2.435 ( -4.808 0.000 0.000) 4.808 2.464 ( -0.941 0.000 0.000) 0.941 2.729 ( -5.592 0.000 0.000) 5.592 3.060 ( 8.493 -0.000 -0.000) 8.493 3.234 ( 5.015 -0.000 -0.000) 5.015 3.306 ( 1.411 -0.000 -0.000) 1.411 3.419 ( 2.161 -0.000 -0.000) 2.161 3.624 ( -10.757 0.000 0.000) 10.757 4.262 ( -6.310 0.000 0.000) 6.310 4.362 ( 12.729 -0.000 -0.000) 12.729 5.117 ( 1.694 -0.000 -0.000) 1.694 5.150 ( -13.014 0.000 0.000) 13.014 5.407 ( -17.034 0.000 0.000) 17.034 5.813 ( -9.769 0.000 0.000) 9.769 5.885 ( -3.276 0.000 0.000) 3.276 6.475 ( -6.456 0.000 0.000) 6.456 6.950 ( -13.430 0.000 0.000) 13.430 7.543 ( -0.557 0.000 0.000) 0.557 7.892 ( -17.926 0.000 0.000) 17.926 8.073 ( -13.297 0.000 0.000) 13.297 8.218 ( -23.773 0.000 0.000) 23.773 8.609 ( -23.753 0.000 0.000) 23.753 8.872 ( -0.515 0.000 0.000) 0.515 10.033 ( -32.878 0.000 0.000) 32.878 11.377 ( 1.537 -0.000 -0.000) 1.537 12.269 ( -4.440 0.000 0.000) 4.440 13.820 ( -0.199 0.000 0.000) 0.199 15.116 ( 14.276 -0.000 -0.000) 14.276 15.541 ( 4.678 -0.000 -0.000) 4.678 15.723 ( 4.252 -0.000 -0.000) 4.252 16.520 ( -4.903 0.000 0.000) 4.903 21.633 ( -25.625 0.000 0.000) 25.625 21.975 ( -30.607 0.000 0.000) 30.607 ======================= Grid point 109 (46/77) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 22.448 -0.000 10.542) 24.800 1.390 ( 17.739 -0.000 15.373) 23.473 1.984 ( 9.864 -0.000 -11.166) 14.899 2.152 ( 9.504 -0.000 -9.642) 13.538 2.427 ( 26.120 -0.000 13.024) 29.187 2.525 ( -0.162 0.000 4.256) 4.259 2.586 ( 16.870 -0.000 10.758) 20.008 3.304 ( -0.189 -0.000 -1.144) 1.160 3.354 ( 0.430 -0.000 0.332) 0.543 3.398 ( -5.057 0.000 -0.047) 5.057 3.616 ( 2.574 -0.000 -5.814) 6.358 3.871 ( 7.430 -0.000 -14.951) 16.695 4.094 ( 22.836 -0.000 -6.545) 23.756 4.617 ( 15.234 -0.000 -0.441) 15.241 4.759 ( -0.346 0.000 6.683) 6.692 5.503 ( 8.445 -0.000 8.282) 11.828 5.553 ( -4.856 0.000 -8.023) 9.378 5.990 ( -16.359 0.000 4.308) 16.916 6.039 ( 8.461 -0.000 -8.811) 12.216 6.510 ( -0.767 0.000 0.944) 1.216 6.868 ( 25.401 -0.000 2.744) 25.549 7.117 ( 24.604 -0.000 -2.723) 24.754 7.310 ( 25.984 -0.000 -1.544) 26.030 7.583 ( 15.633 -0.000 2.321) 15.804 7.756 ( 6.162 -0.000 1.150) 6.269 8.196 ( 46.903 -0.000 -23.196) 52.325 8.634 ( 16.541 -0.000 0.407) 16.546 11.464 ( -2.244 0.000 4.746) 5.249 12.066 ( 4.955 -0.000 0.990) 5.053 14.324 ( -17.711 0.000 30.927) 35.639 15.580 ( -20.142 0.000 -18.072) 27.061 15.728 ( -3.797 0.000 0.073) 3.797 15.893 ( -3.495 0.000 0.005) 3.495 16.316 ( 8.866 -0.000 6.945) 11.262 20.179 ( 44.777 -0.000 -12.017) 46.362 20.732 ( 22.952 -0.000 2.163) 23.054 ======================= Grid point 117 (47/77) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 0.000 -4.263 0.000) 4.263 2.566 ( 0.000 -1.436 0.000) 1.436 2.629 ( 0.000 3.155 -0.000) 3.155 2.735 ( 0.000 -5.418 -0.000) 5.418 2.766 ( 0.000 3.171 0.000) 3.171 2.874 ( 0.000 1.239 -0.000) 1.239 2.945 ( 0.000 -0.664 0.000) 0.664 3.248 ( 0.000 1.563 -0.000) 1.563 3.490 ( 0.000 2.617 0.000) 2.617 3.517 ( 0.000 -2.178 0.000) 2.178 3.930 ( 0.000 -26.617 -0.000) 26.617 4.286 ( 0.000 -38.337 -0.000) 38.337 4.342 ( 0.000 -4.744 0.000) 4.744 4.537 ( 0.000 -31.455 0.000) 31.455 4.756 ( 0.000 -2.404 -0.000) 2.404 4.918 ( 0.000 -6.315 0.000) 6.315 5.264 ( 0.000 10.482 0.000) 10.482 5.641 ( 0.000 -4.620 -0.000) 4.620 5.749 ( 0.000 -6.964 0.000) 6.964 6.709 ( 0.000 23.146 -0.000) 23.146 7.204 ( 0.000 0.349 0.000) 0.349 7.926 ( 0.000 20.864 0.000) 20.864 8.461 ( 0.000 -3.532 -0.000) 3.532 9.474 ( 0.000 18.393 -0.000) 18.393 10.024 ( 0.000 -6.030 0.000) 6.030 10.682 ( 0.000 12.817 0.000) 12.817 11.121 ( 0.000 -6.544 0.000) 6.544 11.339 ( 0.000 8.077 -0.000) 8.077 11.994 ( 0.000 0.198 0.000) 0.198 13.506 ( 0.000 -6.066 0.000) 6.066 14.220 ( 0.000 -5.775 0.000) 5.775 16.159 ( 0.000 -2.356 0.000) 2.356 17.353 ( 0.000 15.088 -0.000) 15.088 17.444 ( 0.000 17.921 0.000) 17.921 23.116 ( 0.000 19.869 0.000) 19.869 23.429 ( 0.000 17.485 -0.000) 17.485 ======================= Grid point 119 (48/77) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 2.544 8.784 0.000) 9.145 2.382 ( 0.591 8.886 0.000) 8.906 2.428 ( 3.817 5.112 -0.000) 6.380 2.523 ( 2.625 -0.588 -0.000) 2.690 2.541 ( 4.329 0.119 -0.000) 4.330 2.798 ( -1.098 1.362 0.000) 1.750 2.968 ( 4.226 2.070 -0.000) 4.706 3.063 ( -3.592 -4.145 0.000) 5.485 3.458 ( 12.069 -9.003 -0.000) 15.057 3.548 ( 21.900 -1.033 -0.000) 21.924 3.798 ( 8.480 1.274 -0.000) 8.576 4.146 ( -6.857 -2.632 0.000) 7.345 4.411 ( 4.979 3.817 -0.000) 6.274 5.114 ( -1.944 2.560 0.000) 3.215 5.298 ( -1.563 2.731 0.000) 3.147 5.630 ( -1.816 8.948 0.000) 9.130 5.893 ( -7.307 2.493 0.000) 7.720 6.206 ( 17.717 4.754 -0.000) 18.343 6.356 ( -14.872 1.256 0.000) 14.925 6.866 ( -26.130 7.191 0.000) 27.101 7.550 ( -37.167 2.959 0.000) 37.285 7.869 ( 23.270 3.286 -0.000) 23.501 8.025 ( -33.381 12.067 0.000) 35.495 8.472 ( 5.954 13.335 -0.000) 14.604 9.325 ( 31.108 -0.471 -0.000) 31.112 9.485 ( 27.651 12.404 -0.000) 30.306 10.612 ( -0.483 24.786 0.000) 24.791 11.319 ( 2.738 -7.261 -0.000) 7.760 12.285 ( -5.082 2.074 0.000) 5.489 13.810 ( -3.105 1.835 0.000) 3.607 14.802 ( -5.972 -10.061 0.000) 11.700 15.633 ( 15.842 -2.452 -0.000) 16.031 15.872 ( 20.539 -2.441 -0.000) 20.683 16.599 ( 0.768 2.592 0.000) 2.703 22.089 ( 4.834 14.830 0.000) 15.598 22.512 ( 4.350 17.284 0.000) 17.823 ======================= Grid point 120 (49/77) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 4.691 -4.691 -5.521) 8.631 2.452 ( 7.119 -7.119 2.555) 10.387 2.630 ( -2.844 2.844 -4.742) 6.218 2.723 ( 1.495 -1.495 6.741) 7.065 2.822 ( -1.195 1.195 0.578) 1.786 2.870 ( 1.854 -1.854 -3.276) 4.196 2.915 ( -0.874 0.874 -2.958) 3.206 3.264 ( -0.572 0.572 2.905) 3.015 3.524 ( -1.597 1.597 3.098) 3.834 3.565 ( 6.246 -6.246 -16.892) 19.062 3.600 ( 6.616 -6.616 18.331) 20.580 3.831 ( 21.151 -21.151 -2.275) 29.998 4.175 ( 16.932 -16.932 0.194) 23.947 4.280 ( 3.008 -3.008 0.712) 4.314 4.763 ( 1.605 -1.605 22.651) 22.764 4.810 ( 3.739 -3.739 -22.273) 22.892 5.474 ( -2.608 2.608 -6.256) 7.263 5.480 ( -1.666 1.666 4.415) 5.004 5.689 ( 2.358 -2.358 1.284) 3.574 7.071 ( -8.096 8.096 -5.263) 12.601 7.092 ( -6.936 6.936 5.849) 11.421 8.238 ( -7.184 7.184 -7.460) 12.604 8.323 ( -3.219 3.219 9.537) 10.568 9.775 ( -5.028 5.028 2.260) 7.461 9.844 ( -1.639 1.639 -7.205) 7.568 10.858 ( -4.066 4.066 -0.330) 5.760 10.992 ( 1.861 -1.861 3.088) 4.057 11.421 ( -4.204 4.204 -2.588) 6.484 12.002 ( -0.700 0.700 1.797) 2.052 13.443 ( 3.462 -3.462 -1.027) 5.003 14.161 ( 3.193 -3.193 1.952) 4.919 16.131 ( 1.804 -1.804 -0.576) 2.616 17.512 ( -6.382 6.382 -0.016) 9.025 17.632 ( -7.282 7.282 0.012) 10.299 23.321 ( -13.102 13.102 -0.142) 18.529 23.607 ( -11.998 11.998 0.120) 16.968 ======================= Grid point 121 (50/77) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 1.404 -1.052 -0.000) 1.755 2.479 ( -0.561 1.500 0.000) 1.602 2.555 ( 3.741 -4.288 -0.000) 5.691 2.598 ( 5.487 -2.917 -0.000) 6.214 2.625 ( 5.714 5.335 -0.000) 7.817 2.868 ( 1.527 3.452 -0.000) 3.775 2.970 ( -3.000 0.340 0.000) 3.019 3.139 ( 4.647 3.830 -0.000) 6.022 3.443 ( 1.126 -3.911 -0.000) 4.070 3.855 ( -6.608 -3.207 0.000) 7.345 3.976 ( 14.936 1.934 -0.000) 15.061 4.265 ( 23.184 1.786 -0.000) 23.253 4.632 ( 12.954 -0.665 -0.000) 12.971 5.092 ( -6.712 2.495 0.000) 7.161 5.169 ( -9.233 -3.867 0.000) 10.010 5.644 ( -20.423 -0.184 0.000) 20.424 5.658 ( -5.807 -1.061 0.000) 5.903 6.110 ( -4.264 -2.403 0.000) 4.895 6.207 ( -30.431 1.179 0.000) 30.454 6.535 ( -19.547 0.625 0.000) 19.557 7.043 ( 2.369 -0.145 -0.000) 2.373 7.546 ( -22.873 -0.370 0.000) 22.876 8.474 ( 27.629 3.560 -0.000) 27.857 8.647 ( -0.825 -1.977 0.000) 2.142 9.893 ( 26.428 -1.349 -0.000) 26.462 10.029 ( 13.320 0.519 -0.000) 13.331 11.011 ( 1.911 13.803 0.000) 13.935 11.198 ( 4.716 -12.152 -0.000) 13.035 12.167 ( -7.554 -0.161 0.000) 7.556 13.769 ( -6.617 3.934 0.000) 7.698 14.504 ( -7.007 -6.049 0.000) 9.257 15.988 ( 17.219 0.662 -0.000) 17.231 16.383 ( 30.425 0.033 -0.000) 30.425 16.697 ( 7.527 0.865 -0.000) 7.577 22.411 ( 11.804 0.299 -0.000) 11.808 22.823 ( 9.816 -0.280 -0.000) 9.820 ======================= Grid point 124 (51/77) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 5.639 -3.340 -0.000) 6.554 2.497 ( 1.630 1.002 -0.000) 1.914 2.516 ( 3.832 -4.525 -0.000) 5.930 2.624 ( 4.860 -4.501 -0.000) 6.624 2.851 ( 4.308 4.867 -0.000) 6.500 2.922 ( -4.145 2.355 0.000) 4.767 2.926 ( 0.332 0.152 -0.000) 0.365 3.279 ( 2.424 2.724 -0.000) 3.647 3.325 ( -1.793 -7.352 -0.000) 7.567 3.784 ( -8.143 13.585 0.000) 15.838 4.171 ( 1.965 2.862 -0.000) 3.472 4.596 ( -10.030 -6.640 0.000) 12.029 4.755 ( 15.482 0.338 -0.000) 15.486 4.905 ( -11.962 2.210 0.000) 12.164 5.042 ( -13.017 2.011 0.000) 13.172 5.140 ( -13.512 2.055 0.000) 13.667 5.272 ( -26.194 0.552 0.000) 26.200 5.700 ( -12.431 -6.898 0.000) 14.216 6.018 ( -20.404 0.074 0.000) 20.405 6.220 ( 19.411 -2.466 -0.000) 19.567 7.113 ( -6.643 -14.275 0.000) 15.744 7.419 ( 25.123 -0.467 -0.000) 25.127 8.400 ( -4.355 -15.378 -0.000) 15.983 9.077 ( 24.288 3.206 -0.000) 24.498 10.083 ( 1.407 -7.929 -0.000) 8.053 10.334 ( 20.285 -1.176 -0.000) 20.319 11.011 ( 3.359 -14.683 -0.000) 15.062 11.245 ( 3.583 3.982 -0.000) 5.357 12.024 ( -4.310 -1.188 0.000) 4.471 13.716 ( -8.861 6.676 0.000) 11.095 14.298 ( -5.274 -1.802 0.000) 5.573 16.211 ( 2.081 2.421 -0.000) 3.193 16.969 ( 25.932 -1.561 -0.000) 25.978 16.970 ( 18.125 -2.403 -0.000) 18.284 22.572 ( 18.725 -14.423 -0.000) 23.636 22.921 ( 16.751 -15.401 -0.000) 22.755 ======================= Grid point 127 (52/77) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 7.363 -7.363 -0.000) 10.412 2.557 ( 1.974 -1.974 -0.000) 2.791 2.584 ( 4.126 -4.126 -0.000) 5.835 2.589 ( 1.200 -1.200 -0.000) 1.697 2.870 ( -3.424 3.424 0.000) 4.842 2.918 ( 0.537 -0.537 -0.000) 0.760 2.980 ( -1.121 1.121 0.000) 1.586 3.208 ( 3.795 -3.795 -0.000) 5.367 3.333 ( -0.253 0.253 0.000) 0.358 3.920 ( -17.220 17.220 0.000) 24.353 4.250 ( -4.930 4.930 0.000) 6.972 4.347 ( -0.441 0.441 0.000) 0.623 4.594 ( -12.586 12.586 0.000) 17.800 4.752 ( -20.494 20.494 0.000) 28.983 4.898 ( -13.348 13.348 0.000) 18.877 5.165 ( 1.465 -1.465 -0.000) 2.072 5.223 ( 6.099 -6.099 -0.000) 8.625 5.375 ( 2.228 -2.228 -0.000) 3.151 5.822 ( -5.030 5.030 0.000) 7.113 6.643 ( 10.129 -10.129 -0.000) 14.324 6.685 ( 14.240 -14.240 -0.000) 20.138 7.928 ( 13.157 -13.157 -0.000) 18.607 7.934 ( 8.060 -8.060 -0.000) 11.399 9.437 ( 10.127 -10.127 -0.000) 14.322 9.930 ( 4.061 -4.061 -0.000) 5.743 10.611 ( 8.634 -8.634 -0.000) 12.211 10.808 ( 9.104 -9.104 -0.000) 12.875 11.319 ( 1.591 -1.591 -0.000) 2.250 11.967 ( 0.006 -0.006 -0.000) 0.009 13.693 ( -8.795 8.795 0.000) 12.438 14.227 ( -2.130 2.130 0.000) 3.012 16.244 ( -2.605 2.605 0.000) 3.684 17.155 ( 10.967 -10.967 -0.000) 15.510 17.234 ( 11.873 -11.873 -0.000) 16.792 22.609 ( 21.590 -21.590 -0.000) 30.533 22.926 ( 20.995 -20.995 -0.000) 29.692 ======================= Grid point 136 (53/77) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 13.290 -13.290 19.690) 27.221 1.230 ( 20.296 -20.296 12.232) 31.200 1.819 ( 23.304 -23.304 7.037) 33.700 1.967 ( 9.928 -9.928 -12.981) 19.121 2.060 ( 13.490 -13.490 8.277) 20.797 2.449 ( -1.224 1.224 5.889) 6.138 2.593 ( 3.125 -3.125 4.932) 6.622 3.290 ( -3.427 3.427 0.154) 4.848 3.475 ( -0.751 0.751 -6.309) 6.398 3.481 ( 9.619 -9.619 -0.841) 13.629 3.523 ( 9.208 -9.208 0.333) 13.026 3.663 ( 11.590 -11.590 -25.492) 30.307 3.883 ( -2.603 2.603 -2.769) 4.607 4.449 ( 3.945 -3.945 3.459) 6.564 4.772 ( -0.191 0.191 7.858) 7.863 5.442 ( 3.231 -3.231 4.246) 6.237 5.784 ( 6.078 -6.078 -9.618) 12.899 5.877 ( 4.465 -4.465 -4.386) 7.688 6.171 ( 10.918 -10.918 -0.971) 15.471 6.289 ( -1.114 1.114 2.083) 2.612 6.527 ( -1.464 1.464 -1.323) 2.457 6.793 ( -19.377 19.377 0.911) 27.418 7.243 ( 28.509 -28.509 -1.724) 40.354 7.385 ( -6.392 6.392 -0.023) 9.039 7.548 ( 16.076 -16.076 -2.247) 22.845 7.587 ( 36.807 -36.807 -24.386) 57.482 8.612 ( 22.964 -22.964 0.952) 32.490 11.502 ( -2.899 2.899 3.657) 5.494 12.005 ( 1.965 -1.965 1.319) 3.076 14.580 ( -23.138 23.138 37.592) 49.839 15.720 ( -8.555 8.555 -11.942) 17.000 15.913 ( 5.217 -5.217 0.107) 7.379 16.051 ( 4.247 -4.247 -0.018) 6.006 16.177 ( -4.015 4.015 3.403) 6.620 19.550 ( 33.827 -33.827 -18.793) 51.397 20.502 ( 7.283 -7.283 3.445) 10.860 ======================= Grid point 137 (54/77) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( -11.115 0.000 0.000) 11.115 2.375 ( -10.749 0.000 0.000) 10.749 2.382 ( -3.496 0.000 0.000) 3.496 2.495 ( -2.486 0.000 0.000) 2.486 2.496 ( -1.023 0.000 0.000) 1.023 2.825 ( -1.353 0.000 0.000) 1.353 2.927 ( 1.099 -0.000 -0.000) 1.099 3.117 ( 6.179 -0.000 -0.000) 6.179 3.271 ( 9.071 -0.000 -0.000) 9.071 3.282 ( 0.728 -0.000 -0.000) 0.728 3.754 ( -0.075 0.000 0.000) 0.075 4.227 ( 0.212 -0.000 -0.000) 0.212 4.366 ( -3.680 0.000 0.000) 3.680 5.131 ( -2.011 0.000 0.000) 2.011 5.310 ( -3.386 0.000 0.000) 3.386 5.663 ( -8.038 0.000 0.000) 8.038 5.958 ( -3.239 0.000 0.000) 3.239 5.979 ( -6.489 0.000 0.000) 6.489 6.569 ( -2.646 0.000 0.000) 2.646 7.171 ( -8.107 0.000 0.000) 8.107 7.565 ( -1.697 0.000 0.000) 1.697 8.081 ( -4.770 0.000 0.000) 4.770 8.389 ( -13.332 0.000 0.000) 13.332 8.601 ( -13.568 0.000 0.000) 13.568 8.860 ( 1.320 -0.000 -0.000) 1.320 8.982 ( -12.847 0.000 0.000) 12.847 10.623 ( -25.485 0.000 0.000) 25.485 11.288 ( 7.789 -0.000 -0.000) 7.789 12.339 ( -2.441 0.000 0.000) 2.441 13.842 ( -2.236 0.000 0.000) 2.236 14.869 ( 10.523 -0.000 -0.000) 10.523 15.461 ( 2.940 -0.000 -0.000) 2.940 15.651 ( 2.669 -0.000 -0.000) 2.669 16.595 ( -2.824 0.000 0.000) 2.824 22.043 ( -14.503 0.000 0.000) 14.503 22.470 ( -17.518 0.000 0.000) 17.518 ======================= Grid point 138 (55/77) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 21.467 -0.000 16.706) 27.202 1.029 ( 20.755 -0.000 22.197) 30.388 1.588 ( 36.101 -0.000 25.347) 44.110 1.805 ( 7.231 -0.000 -13.005) 14.881 1.948 ( 16.783 -0.000 -5.077) 17.534 2.508 ( -0.762 0.000 5.458) 5.511 2.526 ( -0.033 0.000 4.848) 4.848 3.296 ( 0.663 -0.000 -1.074) 1.262 3.340 ( 0.794 -0.000 0.039) 0.795 3.399 ( 5.647 -0.000 0.404) 5.661 3.511 ( 4.742 -0.000 -20.721) 21.257 3.587 ( 18.276 -0.000 -14.354) 23.239 3.938 ( -4.383 0.000 -2.436) 5.015 4.419 ( 4.143 -0.000 2.895) 5.054 4.784 ( -3.357 0.000 9.822) 10.380 5.366 ( 4.898 -0.000 9.126) 10.357 5.600 ( 2.155 -0.000 -6.155) 6.521 5.898 ( 5.254 -0.000 -9.016) 10.435 6.018 ( 8.280 -0.000 -0.551) 8.298 6.457 ( 14.582 -0.000 3.130) 14.914 6.719 ( 14.157 -0.000 -3.905) 14.686 6.766 ( 20.700 -0.000 -1.518) 20.756 6.930 ( -11.616 0.000 -5.487) 12.847 7.068 ( 33.653 -0.000 -22.224) 40.329 7.362 ( 18.423 -0.000 -3.565) 18.765 7.656 ( 3.559 -0.000 1.442) 3.840 8.249 ( 23.535 -0.000 0.957) 23.555 11.541 ( -5.148 0.000 2.243) 5.615 11.985 ( 2.814 -0.000 1.633) 3.253 14.940 ( -48.607 0.000 41.576) 63.963 15.787 ( -2.046 0.000 0.075) 2.048 15.841 ( -1.655 0.000 -6.510) 6.717 15.948 ( -1.892 0.000 0.013) 1.892 16.262 ( -6.787 0.000 -0.322) 6.795 19.142 ( 60.746 -0.000 -23.861) 65.264 20.452 ( 4.521 -0.000 3.399) 5.656 ======================= Grid point 148 (56/77) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 0.000 -4.283 0.000) 4.283 2.404 ( 0.000 -12.478 -0.000) 12.478 2.680 ( 0.000 1.757 0.000) 1.757 2.687 ( -0.000 0.265 -0.000) 0.265 2.820 ( 0.000 1.996 0.000) 1.996 2.860 ( 0.000 -1.468 -0.000) 1.468 2.929 ( 0.000 -1.516 0.000) 1.516 3.268 ( 0.000 0.572 -0.000) 0.572 3.492 ( 0.000 -0.585 0.000) 0.585 3.521 ( -0.000 -13.893 -0.000) 13.893 3.547 ( 0.000 1.058 0.000) 1.058 3.640 ( 0.000 -21.018 -0.000) 21.018 4.000 ( 0.000 -19.706 0.000) 19.706 4.249 ( 0.000 -3.609 -0.000) 3.609 4.734 ( 0.000 -0.737 -0.000) 0.737 4.783 ( 0.000 -5.465 0.000) 5.465 5.446 ( 0.000 6.694 0.000) 6.694 5.557 ( 0.000 -3.351 -0.000) 3.351 5.658 ( -0.000 -3.038 -0.000) 3.038 7.094 ( 0.000 13.907 -0.000) 13.907 7.224 ( 0.000 1.141 0.000) 1.141 8.263 ( 0.000 11.938 0.000) 11.938 8.405 ( 0.000 -1.945 -0.000) 1.945 9.769 ( 0.000 10.417 -0.000) 10.417 9.918 ( 0.000 -4.016 0.000) 4.016 10.874 ( 0.000 6.404 0.000) 6.404 10.993 ( 0.000 -5.176 -0.000) 5.176 11.465 ( 0.000 4.314 -0.000) 4.314 12.010 ( 0.000 0.837 0.000) 0.837 13.407 ( 0.000 -3.517 0.000) 3.517 14.128 ( 0.000 -3.204 0.000) 3.204 16.112 ( 0.000 -1.917 0.000) 1.917 17.574 ( 0.000 7.010 -0.000) 7.010 17.703 ( 0.000 8.138 0.000) 8.138 23.458 ( 0.000 12.878 0.000) 12.878 23.733 ( 0.000 11.519 -0.000) 11.519 ======================= Grid point 150 (57/77) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( -1.243 -3.270 0.000) 3.498 2.468 ( 1.898 0.112 -0.000) 1.901 2.499 ( 3.933 5.242 -0.000) 6.554 2.500 ( 1.796 -2.797 -0.000) 3.324 2.557 ( 0.623 0.017 -0.000) 0.623 2.828 ( 2.158 2.164 -0.000) 3.056 2.999 ( -0.500 -2.361 -0.000) 2.413 3.068 ( 2.075 7.281 0.000) 7.571 3.294 ( 14.419 -6.895 -0.000) 15.983 3.554 ( 22.539 1.658 -0.000) 22.600 3.790 ( 5.481 1.787 -0.000) 5.765 4.154 ( -6.752 0.279 0.000) 6.758 4.444 ( 5.278 -0.873 -0.000) 5.349 5.164 ( -1.545 2.318 0.000) 2.786 5.285 ( -2.691 -3.468 0.000) 4.389 5.707 ( -1.040 -1.500 0.000) 1.825 5.919 ( -7.758 -0.397 0.000) 7.768 6.264 ( 16.089 0.989 -0.000) 16.119 6.344 ( -16.200 -2.423 0.000) 16.380 6.951 ( -26.969 1.111 0.000) 26.992 7.583 ( -37.805 0.262 0.000) 37.806 7.919 ( 23.728 1.981 -0.000) 23.810 8.161 ( -33.566 0.806 0.000) 33.576 8.603 ( 4.784 -0.590 -0.000) 4.820 9.306 ( 31.149 -1.312 -0.000) 31.176 9.607 ( 27.260 -0.468 -0.000) 27.264 11.025 ( -1.906 16.385 0.000) 16.495 11.095 ( 4.482 -15.339 -0.000) 15.980 12.307 ( -5.480 0.056 0.000) 5.480 13.877 ( -3.888 4.984 0.000) 6.321 14.630 ( -5.190 -7.113 0.000) 8.805 15.609 ( 16.480 0.151 -0.000) 16.480 15.846 ( 20.869 0.010 -0.000) 20.869 16.640 ( 0.327 1.548 0.000) 1.582 22.244 ( 5.129 0.272 -0.000) 5.136 22.686 ( 4.117 -0.278 -0.000) 4.126 ======================= Grid point 153 (58/77) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 4.610 -5.925 -0.000) 7.508 2.448 ( 2.795 -4.793 -0.000) 5.549 2.456 ( 2.111 -3.285 -0.000) 3.905 2.538 ( 3.161 -3.251 -0.000) 4.534 2.738 ( 6.651 5.323 -0.000) 8.519 2.904 ( 1.705 0.328 -0.000) 1.736 2.954 ( 0.810 -2.850 -0.000) 2.963 3.242 ( 1.171 6.130 0.000) 6.240 3.368 ( -0.315 -3.347 -0.000) 3.362 3.932 ( -6.521 10.998 0.000) 12.785 4.026 ( 14.208 2.769 -0.000) 14.476 4.271 ( 23.475 -1.059 -0.000) 23.498 4.565 ( 12.247 -6.259 -0.000) 13.754 5.079 ( -5.932 -4.652 0.000) 7.539 5.137 ( -6.405 2.144 0.000) 6.754 5.540 ( -3.811 -10.685 0.000) 11.345 5.620 ( -18.645 -2.280 0.000) 18.784 6.043 ( -2.792 -4.121 0.000) 4.978 6.195 ( -30.034 -2.047 0.000) 30.104 6.524 ( -18.662 -1.581 0.000) 18.729 7.021 ( 2.646 -1.946 -0.000) 3.285 7.400 ( -22.796 -13.719 0.000) 26.606 8.468 ( -1.711 -15.535 -0.000) 15.629 8.548 ( 27.704 3.252 -0.000) 27.895 9.861 ( 26.731 -1.981 -0.000) 26.804 9.914 ( 15.841 -11.750 -0.000) 19.723 10.877 ( 9.120 -19.870 -0.000) 21.863 11.224 ( -1.521 7.745 0.000) 7.893 12.152 ( -7.488 -1.301 0.000) 7.600 13.888 ( -7.906 8.073 0.000) 11.299 14.410 ( -5.680 -3.299 0.000) 6.568 16.020 ( 17.497 2.507 -0.000) 17.676 16.397 ( 29.414 1.218 -0.000) 29.439 16.703 ( 6.373 -0.542 -0.000) 6.396 22.262 ( 11.802 -14.894 -0.000) 19.003 22.646 ( 10.369 -16.914 -0.000) 19.839 ======================= Grid point 156 (59/77) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 6.891 -9.150 -0.000) 11.455 2.468 ( 5.715 -4.091 -0.000) 7.029 2.483 ( 5.128 -2.071 -0.000) 5.530 2.539 ( 3.927 -3.772 -0.000) 5.445 2.894 ( 2.557 -1.726 -0.000) 3.085 2.908 ( 0.371 -1.217 -0.000) 1.272 2.960 ( 2.844 1.170 -0.000) 3.075 3.209 ( -4.426 -2.883 0.000) 5.282 3.344 ( -0.826 3.484 0.000) 3.581 4.152 ( -6.111 20.095 0.000) 21.003 4.229 ( 4.979 2.519 -0.000) 5.580 4.443 ( -5.176 -8.584 0.000) 10.024 4.766 ( 21.835 0.736 -0.000) 21.847 4.961 ( -16.231 4.479 0.000) 16.838 5.081 ( 4.488 0.469 -0.000) 4.512 5.187 ( -4.630 -12.240 0.000) 13.086 5.207 ( -20.084 5.468 0.000) 20.814 5.612 ( -22.455 2.128 0.000) 22.556 6.029 ( -17.642 1.618 0.000) 17.716 6.179 ( 20.961 -1.148 -0.000) 20.993 6.723 ( -7.734 -23.165 -0.000) 24.422 7.407 ( 27.352 -0.868 -0.000) 27.366 7.990 ( -3.128 -24.636 -0.000) 24.834 9.096 ( 22.504 -2.490 -0.000) 22.641 9.834 ( 7.580 -16.069 -0.000) 17.767 10.291 ( 21.309 -3.677 -0.000) 21.624 10.647 ( 9.168 -21.433 -0.000) 23.312 11.301 ( -0.302 2.061 0.000) 2.083 12.008 ( -4.128 -0.129 0.000) 4.130 13.889 ( -10.413 10.388 0.000) 14.708 14.287 ( -3.725 0.587 0.000) 3.771 16.268 ( 1.682 3.035 -0.000) 3.469 16.878 ( 15.204 -7.141 -0.000) 16.798 16.906 ( 20.814 -5.198 -0.000) 21.453 22.173 ( 20.389 -24.141 -0.000) 31.599 22.505 ( 19.556 -24.692 -0.000) 31.499 ======================= Grid point 167 (60/77) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( -2.572 0.000 0.000) 2.572 2.454 ( -3.121 0.000 0.000) 3.121 2.460 ( 3.236 -0.000 -0.000) 3.236 2.473 ( 3.310 -0.000 -0.000) 3.310 2.559 ( -1.460 0.000 0.000) 1.460 2.801 ( -1.775 0.000 0.000) 1.775 3.021 ( 1.931 -0.000 -0.000) 1.931 3.055 ( -9.480 0.000 0.000) 9.480 3.080 ( 9.926 -0.000 -0.000) 9.926 3.282 ( -0.789 0.000 0.000) 0.789 3.755 ( -2.793 0.000 0.000) 2.793 4.245 ( 0.179 -0.000 -0.000) 0.179 4.395 ( 1.168 -0.000 -0.000) 1.168 5.177 ( -2.316 0.000 0.000) 2.316 5.308 ( 3.085 -0.000 -0.000) 3.085 5.721 ( 2.351 -0.000 -0.000) 2.351 5.989 ( 0.623 -0.000 -0.000) 0.623 6.065 ( -1.924 0.000 0.000) 1.924 6.574 ( 2.194 -0.000 -0.000) 2.194 7.264 ( -0.970 0.000 0.000) 0.970 7.610 ( -2.730 0.000 0.000) 2.730 8.133 ( -0.639 0.000 0.000) 0.639 8.529 ( -0.044 0.000 0.000) 0.044 8.738 ( 0.300 -0.000 -0.000) 0.300 8.831 ( 1.479 -0.000 -0.000) 1.479 9.110 ( 0.251 -0.000 -0.000) 0.251 11.046 ( 16.622 -0.000 -0.000) 16.622 11.048 ( -16.871 0.000 0.000) 16.871 12.364 ( -0.090 0.000 0.000) 0.090 13.917 ( -5.393 0.000 0.000) 5.393 14.689 ( 7.494 -0.000 -0.000) 7.494 15.431 ( -0.022 0.000 0.000) 0.022 15.623 ( 0.006 -0.000 -0.000) 0.006 16.640 ( -1.737 0.000 0.000) 1.737 22.194 ( -0.251 0.000 0.000) 0.251 22.647 ( 0.270 -0.000 -0.000) 0.270 ======================= Grid point 168 (61/77) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -0.000 0.000 24.202) 24.202 0.601 ( -0.000 0.000 24.202) 24.202 1.249 ( -0.000 0.000 52.011) 52.011 1.726 ( 0.000 -0.000 -13.733) 13.733 1.726 ( 0.000 -0.000 -13.733) 13.733 2.527 ( -0.000 0.000 5.033) 5.033 2.527 ( -0.000 0.000 5.033) 5.033 3.288 ( 0.000 -0.000 -1.084) 1.084 3.288 ( 0.000 -0.000 -1.084) 1.084 3.331 ( 0.000 -0.000 -0.047) 0.047 3.331 ( 0.000 -0.000 -0.047) 0.047 3.467 ( 0.000 -0.000 -31.040) 31.040 4.043 ( 0.000 -0.000 -7.112) 7.112 4.394 ( -0.000 0.000 3.609) 3.609 4.934 ( -0.000 0.000 11.159) 11.159 5.315 ( -0.000 0.000 9.436) 9.436 5.315 ( -0.000 0.000 9.436) 9.436 5.842 ( 0.000 -0.000 -8.859) 8.859 5.842 ( 0.000 -0.000 -8.859) 8.859 6.308 ( -0.000 0.000 3.241) 3.241 6.308 ( -0.000 0.000 3.241) 3.241 6.574 ( 0.000 -0.000 -4.516) 4.516 6.574 ( 0.000 -0.000 -4.516) 4.516 7.162 ( 0.000 -0.000 -1.267) 1.267 7.619 ( -0.000 0.000 1.533) 1.533 7.619 ( -0.000 0.000 1.533) 1.533 7.722 ( -0.000 0.000 1.082) 1.082 11.612 ( 0.000 -0.000 -3.628) 3.628 11.958 ( -0.000 0.000 1.833) 1.833 15.808 ( -0.000 0.000 0.076) 0.076 15.808 ( -0.000 0.000 0.076) 0.076 15.967 ( -0.000 0.000 0.017) 0.017 15.967 ( -0.000 0.000 0.017) 0.017 16.368 ( 0.000 -0.000 -5.168) 5.168 18.066 ( -0.000 0.000 4.779) 4.779 20.456 ( 0.000 -0.000 -0.306) 0.306 ======================= Grid point 180 (62/77) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 0.000 0.000 -9.267) 9.267 2.245 ( 0.000 0.000 9.267) 9.267 2.697 ( 0.000 0.000 -5.522) 5.522 2.697 ( -0.000 -0.000 5.522) 5.522 2.841 ( -0.000 -0.000 -3.990) 3.990 2.841 ( 0.000 0.000 3.990) 3.990 2.909 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 -0.000) 0.000 3.305 ( -0.000 -0.000 -0.000) 0.000 3.487 ( 0.000 0.000 -17.651) 17.651 3.487 ( -0.000 -0.000 17.651) 17.651 3.577 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 -0.000) 0.000 4.725 ( 0.000 0.000 -25.701) 25.701 4.725 ( 0.000 0.000 25.701) 25.701 5.522 ( 0.000 0.000 -7.158) 7.158 5.522 ( 0.000 0.000 7.158) 7.158 5.620 ( 0.000 0.000 0.000) 0.000 7.237 ( -0.000 -0.000 -5.568) 5.568 7.237 ( 0.000 0.000 5.568) 5.568 8.385 ( -0.000 -0.000 -7.459) 7.459 8.385 ( -0.000 -0.000 7.459) 7.459 9.876 ( 0.000 0.000 -2.243) 2.243 9.876 ( 0.000 0.000 2.243) 2.243 10.939 ( -0.000 -0.000 -0.310) 0.310 10.939 ( 0.000 0.000 0.310) 0.310 11.509 ( -0.000 -0.000 -0.000) 0.000 12.019 ( 0.000 0.000 0.000) 0.000 13.371 ( 0.000 0.000 0.000) 0.000 14.095 ( 0.000 0.000 0.000) 0.000 16.091 ( -0.000 -0.000 0.000) 0.000 17.643 ( 0.000 0.000 -0.000) 0.000 17.783 ( 0.000 0.000 0.000) 0.000 23.593 ( -0.000 -0.000 0.000) 0.000 23.854 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 184 (63/77) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 1.415 -8.491 -0.000) 8.608 2.401 ( 2.203 -6.307 -0.000) 6.681 2.433 ( -0.357 -3.364 -0.000) 3.383 2.497 ( 1.400 -5.035 -0.000) 5.226 2.600 ( 6.611 3.893 -0.000) 7.672 2.880 ( -0.068 3.009 0.000) 3.010 2.914 ( 2.502 -7.136 -0.000) 7.562 3.231 ( -0.075 8.342 0.000) 8.342 3.231 ( 12.848 1.246 -0.000) 12.908 3.609 ( 23.067 3.555 -0.000) 23.340 3.917 ( 4.422 8.996 -0.000) 10.024 4.124 ( -5.867 -1.617 0.000) 6.086 4.364 ( 6.040 -7.320 -0.000) 9.491 5.179 ( -2.982 -6.608 0.000) 7.250 5.204 ( -1.479 1.648 0.000) 2.214 5.570 ( -0.326 -11.849 -0.000) 11.854 5.864 ( -6.493 -5.220 0.000) 8.331 6.248 ( 15.886 -2.477 -0.000) 16.078 6.260 ( -15.821 -5.912 0.000) 16.890 6.910 ( -25.770 -5.064 0.000) 26.262 7.562 ( -37.691 -2.280 0.000) 37.760 7.905 ( -0.589 -6.615 -0.000) 6.641 8.092 ( -8.558 -4.489 0.000) 9.663 8.448 ( 3.567 -14.577 -0.000) 15.008 9.273 ( 30.992 -2.102 -0.000) 31.063 9.466 ( 27.625 -13.316 -0.000) 30.667 10.695 ( 7.708 -24.605 -0.000) 25.785 11.276 ( -2.678 8.949 0.000) 9.341 12.287 ( -5.247 -1.968 0.000) 5.604 14.018 ( -4.737 9.322 0.000) 10.457 14.517 ( -4.558 -4.143 0.000) 6.159 15.639 ( 16.434 2.806 -0.000) 16.672 15.872 ( 20.620 2.467 -0.000) 20.767 16.659 ( -0.029 0.254 0.000) 0.255 22.097 ( 4.968 -14.770 -0.000) 15.583 22.502 ( 4.299 -17.640 -0.000) 18.156 ======================= Grid point 187 (64/77) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 5.652 -10.516 -0.000) 11.939 2.370 ( 5.757 -4.103 -0.000) 7.069 2.373 ( 3.516 -4.555 -0.000) 5.754 2.455 ( 4.189 -5.300 -0.000) 6.756 2.789 ( 7.062 -3.222 -0.000) 7.762 2.873 ( 5.324 -1.953 -0.000) 5.671 2.906 ( -0.476 0.486 0.000) 0.680 3.327 ( -4.939 -0.854 0.000) 5.012 3.366 ( -1.225 5.852 0.000) 5.979 4.070 ( 12.231 0.837 -0.000) 12.260 4.151 ( 13.747 0.532 -0.000) 13.757 4.326 ( 8.887 14.654 -0.000) 17.138 4.379 ( 13.103 -12.001 -0.000) 17.768 4.992 ( 0.181 -4.107 -0.000) 4.111 5.147 ( -1.703 -9.018 -0.000) 9.177 5.281 ( -4.900 -5.882 0.000) 7.656 5.553 ( -12.638 -4.298 0.000) 13.349 5.955 ( 0.356 -4.307 -0.000) 4.322 6.143 ( -26.608 -2.544 0.000) 26.729 6.480 ( -15.110 -2.541 0.000) 15.323 6.967 ( 3.903 -3.427 -0.000) 5.194 7.029 ( -23.160 -21.883 0.000) 31.863 8.043 ( -1.648 -26.157 -0.000) 26.208 8.581 ( 27.666 -0.550 -0.000) 27.671 9.572 ( 18.861 -21.799 -0.000) 28.826 9.798 ( 27.401 -5.017 -0.000) 27.856 10.406 ( 14.507 -26.640 -0.000) 30.334 11.337 ( -3.027 3.945 0.000) 4.972 12.118 ( -6.202 -1.860 0.000) 6.474 14.095 ( -9.684 12.531 0.000) 15.837 14.373 ( -4.770 -0.336 0.000) 4.782 16.085 ( 17.096 3.833 -0.000) 17.520 16.422 ( 26.086 0.950 -0.000) 26.103 16.662 ( 4.467 -4.038 -0.000) 6.021 21.836 ( 12.616 -26.653 -0.000) 29.488 22.182 ( 12.182 -27.995 -0.000) 30.531 ======================= Grid point 190 (65/77) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 8.852 -8.852 -0.000) 12.518 2.371 ( 4.761 -4.761 -0.000) 6.733 2.406 ( 5.636 -5.636 -0.000) 7.971 2.447 ( 5.720 -5.720 -0.000) 8.090 2.795 ( 6.925 -6.925 -0.000) 9.793 2.900 ( -0.666 0.666 0.000) 0.942 2.949 ( 2.559 -2.559 -0.000) 3.619 3.223 ( -3.545 3.545 0.000) 5.014 3.412 ( -3.220 3.220 0.000) 4.553 4.207 ( 8.436 -8.436 -0.000) 11.931 4.296 ( 3.269 -3.269 -0.000) 4.623 4.411 ( -1.740 1.740 0.000) 2.461 4.696 ( 14.823 -14.823 -0.000) 20.963 4.866 ( 7.664 -7.664 -0.000) 10.838 5.037 ( 5.216 -5.216 -0.000) 7.377 5.192 ( -16.511 16.511 0.000) 23.350 5.339 ( -6.615 6.615 0.000) 9.355 5.788 ( -13.694 13.694 0.000) 19.366 6.117 ( 12.235 -12.235 -0.000) 17.304 6.131 ( -10.596 10.596 0.000) 14.985 6.361 ( 1.615 -1.615 -0.000) 2.284 7.304 ( 17.646 -17.646 -0.000) 24.955 7.526 ( 12.218 -12.218 -0.000) 17.279 8.927 ( 15.213 -15.213 -0.000) 21.514 9.475 ( 19.001 -19.001 -0.000) 26.872 10.158 ( 14.042 -14.042 -0.000) 19.858 10.161 ( 22.971 -22.971 -0.000) 32.485 11.343 ( -2.408 2.408 0.000) 3.406 12.026 ( -1.981 1.981 0.000) 2.802 14.125 ( -12.859 12.859 0.000) 18.185 14.321 ( -2.853 2.853 0.000) 4.034 16.316 ( -0.643 0.643 0.000) 0.910 16.676 ( 12.237 -12.237 -0.000) 17.306 16.738 ( 12.100 -12.100 -0.000) 17.112 21.664 ( 24.800 -24.800 -0.000) 35.072 21.997 ( 24.152 -24.152 -0.000) 34.156 ======================= Grid point 199 (66/77) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 10.723 -0.000 -0.000) 10.723 2.368 ( 6.915 -0.000 -0.000) 6.915 2.473 ( 0.244 -0.000 -0.000) 0.244 2.474 ( 9.232 -0.000 -0.000) 9.232 2.498 ( -1.781 0.000 0.000) 1.781 2.882 ( 9.297 -0.000 -0.000) 9.297 2.900 ( -6.779 0.000 0.000) 6.779 3.066 ( -5.287 0.000 0.000) 5.287 3.251 ( -9.560 0.000 0.000) 9.560 3.309 ( -1.690 0.000 0.000) 1.690 3.890 ( -8.962 0.000 0.000) 8.962 4.203 ( 2.589 -0.000 -0.000) 2.589 4.307 ( 7.823 -0.000 -0.000) 7.823 5.206 ( 6.574 -0.000 -0.000) 6.574 5.218 ( -1.582 0.000 0.000) 1.582 5.572 ( 12.091 -0.000 -0.000) 12.091 5.922 ( 6.164 -0.000 -0.000) 6.164 6.056 ( 2.667 -0.000 -0.000) 2.667 6.481 ( 6.956 -0.000 -0.000) 6.956 7.210 ( 6.192 -0.000 -0.000) 6.192 7.665 ( -2.430 0.000 0.000) 2.430 8.110 ( 2.891 -0.000 -0.000) 2.891 8.388 ( 13.828 -0.000 -0.000) 13.828 8.589 ( 14.232 -0.000 -0.000) 14.232 8.802 ( 1.513 -0.000 -0.000) 1.513 8.974 ( 13.055 -0.000 -0.000) 13.055 10.611 ( 26.896 -0.000 -0.000) 26.896 11.306 ( -9.081 0.000 0.000) 9.081 12.342 ( 2.253 -0.000 -0.000) 2.253 14.068 ( -9.836 0.000 0.000) 9.836 14.569 ( 4.345 -0.000 -0.000) 4.345 15.462 ( -2.979 0.000 0.000) 2.979 15.651 ( -2.661 0.000 0.000) 2.661 16.663 ( -0.406 0.000 0.000) 0.406 22.049 ( 14.597 -0.000 -0.000) 14.597 22.461 ( 17.809 -0.000 -0.000) 17.809 ======================= Grid point 219 (67/77) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 3.324 -11.561 -0.000) 12.029 2.260 ( 4.882 -7.679 -0.000) 9.099 2.306 ( 4.603 -9.253 -0.000) 10.335 2.394 ( 0.478 -5.197 -0.000) 5.219 2.633 ( 7.710 -1.761 -0.000) 7.908 2.771 ( 4.097 -4.680 -0.000) 6.220 2.951 ( -4.549 4.031 0.000) 6.078 3.295 ( 8.286 3.804 -0.000) 9.117 3.386 ( -0.535 6.863 0.000) 6.884 3.684 ( 22.849 3.562 -0.000) 23.125 3.892 ( 3.487 -9.787 -0.000) 10.390 4.143 ( 7.174 -14.683 -0.000) 16.342 4.316 ( -1.275 17.391 0.000) 17.438 5.034 ( -2.309 -7.757 -0.000) 8.094 5.146 ( 0.497 -15.576 -0.000) 15.584 5.345 ( -1.772 -0.792 0.000) 1.941 5.714 ( -3.869 -9.359 0.000) 10.127 6.114 ( -13.476 -8.355 0.000) 15.857 6.170 ( 17.165 -5.021 -0.000) 17.884 6.760 ( -22.424 -9.421 0.000) 24.323 7.495 ( -36.902 -4.283 0.000) 37.150 7.595 ( -29.070 -21.758 0.000) 36.311 8.039 ( 2.147 -25.508 -0.000) 25.598 8.052 ( 20.994 -1.472 -0.000) 21.045 9.089 ( 28.353 -23.744 -0.000) 36.982 9.210 ( 30.314 -4.807 -0.000) 30.693 10.112 ( 12.962 -33.068 -0.000) 35.517 11.400 ( -2.692 3.944 0.000) 4.775 12.230 ( -4.361 -3.554 0.000) 5.625 14.258 ( -6.022 14.636 0.000) 15.827 14.470 ( -4.479 -0.280 0.000) 4.488 15.715 ( 15.973 4.473 -0.000) 16.587 15.938 ( 19.761 3.876 -0.000) 20.138 16.640 ( -0.524 -2.491 -0.000) 2.546 21.664 ( 4.936 -27.803 -0.000) 28.238 22.014 ( 4.935 -29.705 -0.000) 30.113 ======================= Grid point 222 (68/77) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 7.055 -10.783 -0.000) 12.887 2.264 ( 8.180 -6.537 -0.000) 10.472 2.282 ( 5.662 -4.867 -0.000) 7.466 2.320 ( 5.560 -7.751 -0.000) 9.539 2.646 ( 7.213 -8.293 -0.000) 10.991 2.862 ( 5.829 -1.366 -0.000) 5.987 2.938 ( -3.159 2.762 0.000) 4.196 3.318 ( -5.064 -0.432 0.000) 5.083 3.470 ( -2.361 4.336 0.000) 4.937 3.988 ( 11.288 -12.020 -0.000) 16.489 4.067 ( 27.535 -5.761 -0.000) 28.131 4.148 ( 15.194 -7.989 -0.000) 17.166 4.523 ( 2.191 -12.282 -0.000) 12.476 4.813 ( 1.321 -5.280 -0.000) 5.443 4.900 ( 5.683 -5.720 -0.000) 8.063 5.458 ( -5.311 -4.480 0.000) 6.948 5.461 ( -7.829 18.524 0.000) 20.110 5.878 ( 5.310 -3.582 -0.000) 6.405 6.121 ( -17.932 0.961 0.000) 17.958 6.442 ( -7.334 -0.352 0.000) 7.342 6.605 ( -20.656 -17.442 0.000) 27.035 6.875 ( 4.472 -6.632 -0.000) 7.999 7.465 ( 0.046 -29.260 -0.000) 29.260 8.501 ( 25.605 -8.064 -0.000) 26.845 9.063 ( 22.913 -28.310 -0.000) 36.420 9.589 ( 29.535 -19.922 -0.000) 35.626 9.866 ( 18.934 -23.345 -0.000) 30.059 11.399 ( -3.018 2.535 0.000) 3.942 12.084 ( -3.500 -1.389 0.000) 3.766 14.388 ( -12.759 16.435 0.000) 20.807 14.402 ( -5.137 3.354 0.000) 6.135 16.169 ( 16.600 4.452 -0.000) 17.187 16.416 ( 19.425 -2.154 -0.000) 19.544 16.521 ( 0.840 -10.286 -0.000) 10.320 21.237 ( 16.772 -31.659 -0.000) 35.827 21.591 ( 15.555 -28.973 -0.000) 32.884 ======================= Grid point 231 (69/77) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 12.325 -0.000 -0.000) 12.325 2.202 ( 9.422 -0.000 -0.000) 9.422 2.232 ( 14.255 -0.000 -0.000) 14.255 2.417 ( 5.576 -0.000 -0.000) 5.576 2.531 ( -1.520 0.000 0.000) 1.520 2.729 ( 5.688 -0.000 -0.000) 5.688 3.049 ( -7.699 0.000 0.000) 7.699 3.180 ( -5.216 0.000 0.000) 5.216 3.342 ( -1.422 0.000 0.000) 1.422 3.428 ( -7.847 0.000 0.000) 7.847 3.893 ( 10.038 -0.000 -0.000) 10.038 4.075 ( 15.258 -0.000 -0.000) 15.258 4.331 ( -15.183 0.000 0.000) 15.183 5.058 ( 8.170 -0.000 -0.000) 8.170 5.142 ( 16.386 -0.000 -0.000) 16.386 5.363 ( -0.110 0.000 0.000) 0.110 5.746 ( 10.794 -0.000 -0.000) 10.794 5.966 ( 6.077 -0.000 -0.000) 6.077 6.303 ( 10.469 -0.000 -0.000) 10.469 7.026 ( 11.780 -0.000 -0.000) 11.780 7.692 ( 0.315 -0.000 -0.000) 0.315 7.997 ( 24.204 -0.000 -0.000) 24.204 8.023 ( 5.584 -0.000 -0.000) 5.584 8.190 ( 24.648 -0.000 -0.000) 24.648 8.606 ( 22.867 -0.000 -0.000) 22.867 8.760 ( 3.136 -0.000 -0.000) 3.136 9.967 ( 37.127 -0.000 -0.000) 37.127 11.430 ( -3.727 0.000 0.000) 3.727 12.276 ( 4.184 -0.000 -0.000) 4.184 14.320 ( -15.581 0.000 0.000) 15.581 14.523 ( -0.109 0.000 0.000) 0.109 15.542 ( -4.705 0.000 0.000) 4.705 15.722 ( -4.255 0.000 0.000) 4.255 16.648 ( 2.157 -0.000 -0.000) 2.157 21.618 ( 27.976 -0.000 -0.000) 27.976 21.967 ( 30.115 -0.000 -0.000) 30.115 ======================= Grid point 255 (70/77) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 3.862 -11.637 -0.000) 12.261 2.078 ( 12.660 -13.209 -0.000) 18.296 2.092 ( 8.147 -8.979 -0.000) 12.124 2.269 ( 1.015 -7.547 -0.000) 7.615 2.548 ( 1.622 -4.826 -0.000) 5.092 2.731 ( 6.642 -1.106 -0.000) 6.733 3.037 ( -7.009 4.207 0.000) 8.175 3.355 ( 4.350 1.569 -0.000) 4.625 3.491 ( 1.209 2.058 -0.000) 2.387 3.643 ( 9.284 -13.821 -0.000) 16.649 3.734 ( 20.602 0.634 -0.000) 20.612 3.797 ( 7.170 -17.393 -0.000) 18.813 4.497 ( 0.485 -14.028 -0.000) 14.037 4.794 ( 0.582 -3.699 -0.000) 3.745 4.858 ( -0.275 -10.211 -0.000) 10.214 5.527 ( -1.232 -7.750 -0.000) 7.847 5.543 ( -1.745 19.164 0.000) 19.243 5.938 ( -9.282 -8.823 0.000) 12.806 6.059 ( 19.914 -5.685 -0.000) 20.710 6.556 ( -16.759 -10.089 0.000) 19.562 7.114 ( -28.697 -24.385 0.000) 37.659 7.367 ( -27.718 -14.871 0.000) 31.455 7.489 ( -7.800 -21.607 0.000) 22.972 7.981 ( 23.717 -6.320 -0.000) 24.544 8.539 ( 28.547 -30.251 -0.000) 41.594 9.007 ( 27.382 -20.522 -0.000) 34.219 9.431 ( 22.133 -29.894 -0.000) 37.196 11.454 ( -2.146 1.826 0.000) 2.818 12.151 ( -2.753 -4.143 0.000) 4.974 14.519 ( -5.985 5.626 0.000) 8.214 14.609 ( -8.555 20.377 0.000) 22.100 15.811 ( 15.557 4.914 -0.000) 16.315 16.017 ( 17.936 3.683 -0.000) 18.310 16.546 ( -1.730 -7.120 -0.000) 7.327 21.003 ( 6.874 -37.480 -0.000) 38.105 21.377 ( 6.177 -31.749 -0.000) 32.344 ======================= Grid point 258 (71/77) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 8.446 -8.446 -0.000) 11.945 2.107 ( 9.136 -9.136 -0.000) 12.920 2.109 ( 11.681 -11.681 -0.000) 16.520 2.197 ( 6.495 -6.495 -0.000) 9.186 2.495 ( 5.531 -5.531 -0.000) 7.822 2.805 ( 4.139 -4.139 -0.000) 5.853 3.011 ( -4.071 4.071 0.000) 5.757 3.299 ( 1.705 -1.705 -0.000) 2.412 3.494 ( 5.994 -5.994 -0.000) 8.477 3.708 ( 8.625 -8.625 -0.000) 12.198 3.928 ( 16.307 -16.307 -0.000) 23.062 3.979 ( 11.422 -11.422 -0.000) 16.154 4.028 ( 16.809 -16.809 -0.000) 23.772 4.752 ( 7.989 -7.989 -0.000) 11.298 4.843 ( -1.037 1.037 0.000) 1.466 5.415 ( -0.740 0.740 0.000) 1.046 5.793 ( 4.327 -4.327 -0.000) 6.119 5.870 ( -15.777 15.777 0.000) 22.312 6.199 ( -6.545 6.545 0.000) 9.256 6.448 ( -3.000 3.000 0.000) 4.243 6.528 ( -2.381 2.381 0.000) 3.367 6.578 ( 16.035 -16.035 -0.000) 22.677 7.078 ( 3.754 -3.754 -0.000) 5.309 8.237 ( 18.567 -18.567 -0.000) 26.258 8.469 ( 29.808 -29.808 -0.000) 42.154 8.980 ( 35.788 -35.788 -0.000) 50.612 9.483 ( 19.398 -19.398 -0.000) 27.433 11.447 ( -2.271 2.271 0.000) 3.212 12.068 ( 0.169 -0.169 -0.000) 0.239 14.515 ( -8.060 8.060 0.000) 11.398 14.737 ( -17.695 17.695 0.000) 25.025 16.222 ( 9.857 -9.857 -0.000) 13.939 16.287 ( 1.901 -1.901 -0.000) 2.688 16.311 ( 8.738 -8.738 -0.000) 12.358 20.626 ( 27.585 -27.585 -0.000) 39.011 21.089 ( 19.657 -19.657 -0.000) 27.799 ======================= Grid point 264 (72/77) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 11.376 -0.000 -0.000) 11.376 1.913 ( 17.408 -0.000 -0.000) 17.408 1.995 ( 11.085 -0.000 -0.000) 11.085 2.260 ( 9.797 -0.000 -0.000) 9.797 2.558 ( -1.200 0.000 0.000) 1.200 2.639 ( 3.960 -0.000 -0.000) 3.960 3.180 ( -3.409 0.000 0.000) 3.409 3.261 ( -2.753 0.000 0.000) 2.753 3.361 ( -0.360 0.000 0.000) 0.360 3.553 ( -2.725 0.000 0.000) 2.725 3.604 ( 17.615 -0.000 -0.000) 17.615 3.727 ( 15.755 -0.000 -0.000) 15.755 4.496 ( 12.861 -0.000 -0.000) 12.861 4.789 ( 4.287 -0.000 -0.000) 4.287 4.866 ( 11.516 -0.000 -0.000) 11.516 5.534 ( 8.584 -0.000 -0.000) 8.584 5.560 ( -18.818 0.000 0.000) 18.818 5.827 ( 7.401 -0.000 -0.000) 7.401 6.076 ( 11.699 -0.000 -0.000) 11.699 6.758 ( 14.175 -0.000 -0.000) 14.175 7.454 ( 28.565 -0.000 -0.000) 28.565 7.621 ( 8.019 -0.000 -0.000) 8.019 7.641 ( 28.888 -0.000 -0.000) 28.888 7.899 ( 6.591 -0.000 -0.000) 6.591 8.097 ( 26.314 -0.000 -0.000) 26.314 8.624 ( 14.381 -0.000 -0.000) 14.381 9.156 ( 40.162 -0.000 -0.000) 40.162 11.477 ( -1.469 0.000 0.000) 1.469 12.181 ( 5.141 -0.000 -0.000) 5.141 14.593 ( -7.587 0.000 0.000) 7.587 14.701 ( -22.443 0.000 0.000) 22.443 15.640 ( -4.857 0.000 0.000) 4.857 15.812 ( -4.438 0.000 0.000) 4.438 16.566 ( 6.265 -0.000 -0.000) 6.265 20.938 ( 39.538 -0.000 -0.000) 39.538 21.319 ( 32.397 -0.000 -0.000) 32.397 ======================= Grid point 292 (73/77) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 3.670 -8.932 -0.000) 9.657 1.792 ( 19.204 -14.776 -0.000) 24.230 1.903 ( 10.476 -9.741 -0.000) 14.305 2.052 ( 5.921 -15.846 -0.000) 16.916 2.471 ( -2.788 -2.274 0.000) 3.597 2.701 ( 6.118 -1.896 -0.000) 6.405 3.047 ( 3.116 -10.049 -0.000) 10.521 3.251 ( 2.535 -13.544 -0.000) 13.779 3.302 ( 3.576 -10.387 -0.000) 10.986 3.470 ( 17.757 -0.659 -0.000) 17.769 3.683 ( 5.446 0.749 -0.000) 5.497 3.701 ( 8.056 -2.258 -0.000) 8.367 3.973 ( -1.668 -27.994 -0.000) 28.044 4.637 ( 3.089 -10.362 -0.000) 10.812 4.843 ( 0.406 2.119 0.000) 2.158 5.452 ( -1.232 0.495 0.000) 1.328 5.777 ( -3.786 -6.739 0.000) 7.730 5.945 ( 18.515 -3.691 -0.000) 18.880 6.047 ( 3.792 22.600 0.000) 22.916 6.417 ( -9.487 0.045 0.000) 9.487 6.685 ( -19.039 -16.677 0.000) 25.310 6.785 ( -8.060 -30.583 -0.000) 31.627 7.345 ( -27.454 -2.635 0.000) 27.580 7.765 ( 27.052 -17.393 -0.000) 32.161 7.920 ( 23.388 -28.587 -0.000) 36.935 8.272 ( 32.142 -46.323 -0.000) 56.382 9.022 ( 25.800 -16.859 -0.000) 30.820 11.487 ( -1.609 1.716 0.000) 2.352 12.074 ( -0.529 -3.344 -0.000) 3.385 14.717 ( -11.144 14.586 0.000) 18.356 15.060 ( -13.249 23.486 0.000) 26.965 15.904 ( 14.973 4.051 -0.000) 15.512 16.072 ( 13.675 1.424 -0.000) 13.749 16.359 ( -3.717 -10.753 -0.000) 11.378 20.185 ( 15.348 -43.133 -0.000) 45.782 20.820 ( 7.546 -21.930 -0.000) 23.192 ======================= Grid point 298 (74/77) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 19.490 -0.000 -0.000) 19.490 1.626 ( 7.893 -0.000 -0.000) 7.893 1.766 ( 11.455 -0.000 -0.000) 11.455 1.992 ( 18.879 -0.000 -0.000) 18.879 2.563 ( 3.095 -0.000 -0.000) 3.095 2.578 ( -0.767 0.000 0.000) 0.767 2.973 ( 24.905 -0.000 -0.000) 24.905 3.222 ( 19.002 -0.000 -0.000) 19.002 3.290 ( -0.322 0.000 0.000) 0.322 3.356 ( 0.745 -0.000 -0.000) 0.745 3.473 ( 1.337 -0.000 -0.000) 1.337 3.710 ( -5.571 0.000 0.000) 5.571 4.006 ( 26.297 -0.000 -0.000) 26.297 4.610 ( 11.986 -0.000 -0.000) 11.986 4.839 ( -2.906 0.000 0.000) 2.906 5.457 ( -1.145 0.000 0.000) 1.145 5.685 ( 6.389 -0.000 -0.000) 6.389 5.853 ( 10.081 -0.000 -0.000) 10.081 6.043 ( -21.518 0.000 0.000) 21.518 6.527 ( 2.948 -0.000 -0.000) 2.948 6.902 ( 25.154 -0.000 -0.000) 25.154 7.082 ( 25.491 -0.000 -0.000) 25.491 7.287 ( 25.238 -0.000 -0.000) 25.238 7.650 ( 17.376 -0.000 -0.000) 17.376 7.771 ( 5.844 -0.000 -0.000) 5.844 7.878 ( 55.014 -0.000 -0.000) 55.014 8.640 ( 16.111 -0.000 -0.000) 16.111 11.505 ( -1.590 0.000 0.000) 1.590 12.080 ( 4.567 -0.000 -0.000) 4.567 14.864 ( -20.384 0.000 0.000) 20.384 15.211 ( -27.375 0.000 0.000) 27.375 15.729 ( -3.800 0.000 0.000) 3.800 15.893 ( -3.502 0.000 0.000) 3.502 16.400 ( 9.595 -0.000 -0.000) 9.595 20.030 ( 51.107 -0.000 -0.000) 51.107 20.752 ( 22.087 -0.000 -0.000) 22.087 ======================= Grid point 330 (75/77) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 18.270 -18.270 -0.000) 25.837 1.519 ( 3.678 -3.678 -0.000) 5.201 1.624 ( 20.744 -20.744 -0.000) 29.336 1.705 ( 9.828 -9.828 -0.000) 13.899 2.476 ( -2.761 2.761 0.000) 3.904 2.644 ( 20.266 -20.266 -0.000) 28.661 2.655 ( 2.939 -2.939 -0.000) 4.157 2.998 ( 9.043 -9.043 -0.000) 12.789 3.293 ( -2.870 2.870 0.000) 4.059 3.471 ( 9.788 -9.788 -0.000) 13.843 3.522 ( 6.487 -6.487 -0.000) 9.174 3.525 ( 9.360 -9.360 -0.000) 13.237 3.792 ( -5.008 5.008 0.000) 7.082 4.494 ( 3.717 -3.717 -0.000) 5.256 4.877 ( -1.997 1.997 0.000) 2.824 5.514 ( -3.953 3.953 0.000) 5.590 5.684 ( 1.915 -1.915 -0.000) 2.708 5.807 ( 11.873 -11.873 -0.000) 16.790 6.129 ( 14.579 -14.579 -0.000) 20.618 6.315 ( -1.844 1.844 0.000) 2.608 6.509 ( -0.339 0.339 0.000) 0.479 6.805 ( -19.870 19.870 0.000) 28.100 7.223 ( 29.396 -29.396 -0.000) 41.573 7.324 ( 33.418 -33.418 -0.000) 47.260 7.407 ( -1.420 1.420 0.000) 2.009 7.515 ( 15.882 -15.882 -0.000) 22.460 8.626 ( 22.837 -22.837 -0.000) 32.296 11.523 ( -1.610 1.610 0.000) 2.276 12.023 ( 1.631 -1.631 -0.000) 2.306 15.105 ( -22.802 22.802 0.000) 32.247 15.484 ( -16.890 16.890 0.000) 23.886 15.915 ( 5.237 -5.237 -0.000) 7.406 16.051 ( 4.224 -4.224 -0.000) 5.974 16.215 ( 0.295 -0.295 -0.000) 0.417 19.342 ( 37.428 -37.428 -0.000) 52.931 20.533 ( 7.014 -7.014 -0.000) 9.919 ======================= Grid point 333 (76/77) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 16.371 -0.000 -0.000) 16.371 1.449 ( 33.357 -0.000 -0.000) 33.357 1.510 ( 3.821 -0.000 -0.000) 3.821 1.559 ( 8.322 -0.000 -0.000) 8.322 2.423 ( 25.056 -0.000 -0.000) 25.056 2.546 ( -1.793 0.000 0.000) 1.793 2.589 ( -0.340 0.000 0.000) 0.340 2.915 ( 10.460 -0.000 -0.000) 10.460 3.284 ( 0.653 -0.000 -0.000) 0.653 3.337 ( 0.947 -0.000 -0.000) 0.947 3.405 ( 5.835 -0.000 -0.000) 5.835 3.534 ( 20.405 -0.000 -0.000) 20.405 3.851 ( -7.527 0.000 0.000) 7.527 4.462 ( 2.409 -0.000 -0.000) 2.409 4.915 ( -6.088 0.000 0.000) 6.088 5.549 ( -6.393 0.000 0.000) 6.393 5.582 ( 3.617 -0.000 -0.000) 3.617 5.689 ( 5.843 -0.000 -0.000) 5.843 5.988 ( 20.639 -0.000 -0.000) 20.639 6.493 ( 14.611 -0.000 -0.000) 14.611 6.667 ( 14.875 -0.000 -0.000) 14.875 6.743 ( 40.220 -0.000 -0.000) 40.220 6.765 ( 22.789 -0.000 -0.000) 22.789 6.990 ( -29.827 0.000 0.000) 29.827 7.326 ( 14.969 -0.000 -0.000) 14.969 7.676 ( 3.424 -0.000 -0.000) 3.424 8.262 ( 23.225 -0.000 -0.000) 23.225 11.541 ( -1.797 0.000 0.000) 1.797 12.007 ( 2.555 -0.000 -0.000) 2.555 15.436 ( -35.508 0.000 0.000) 35.508 15.694 ( -16.098 0.000 0.000) 16.098 15.788 ( -2.047 0.000 0.000) 2.047 15.948 ( -1.897 0.000 0.000) 1.897 16.253 ( 1.911 -0.000 -0.000) 1.911 18.909 ( 57.710 -0.000 -0.000) 57.710 20.479 ( 5.393 -0.000 -0.000) 5.393 ======================= Grid point 369 (77/77) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.25e-05 5.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.000 -0.000 -0.000) 0.000 0.976 ( 0.000 -0.000 -0.000) 0.000 1.468 ( -0.000 0.000 0.000) 0.000 1.468 ( -0.000 0.000 0.000) 0.000 2.142 ( 0.000 -0.000 -0.000) 0.000 2.593 ( -0.000 0.000 0.000) 0.000 2.593 ( -0.000 0.000 0.000) 0.000 2.811 ( -0.000 0.000 0.000) 0.000 3.276 ( -0.000 0.000 0.000) 0.000 3.276 ( -0.000 0.000 0.000) 0.000 3.326 ( -0.000 0.000 0.000) 0.000 3.326 ( -0.000 0.000 0.000) 0.000 3.942 ( -0.000 0.000 0.000) 0.000 4.457 ( -0.000 0.000 0.000) 0.000 5.066 ( -0.000 0.000 0.000) 0.000 5.545 ( -0.000 0.000 0.000) 0.000 5.545 ( -0.000 0.000 0.000) 0.000 5.629 ( -0.000 0.000 0.000) 0.000 5.629 ( -0.000 0.000 0.000) 0.000 6.343 ( -0.000 0.000 0.000) 0.000 6.343 ( -0.000 0.000 0.000) 0.000 6.514 ( -0.000 0.000 0.000) 0.000 6.514 ( -0.000 0.000 0.000) 0.000 7.144 ( -0.000 0.000 0.000) 0.000 7.641 ( -0.000 0.000 0.000) 0.000 7.641 ( -0.000 0.000 0.000) 0.000 7.737 ( -0.000 0.000 0.000) 0.000 11.562 ( -0.000 0.000 0.000) 0.000 11.981 ( -0.000 0.000 0.000) 0.000 15.809 ( -0.000 0.000 0.000) 0.000 15.809 ( -0.000 0.000 0.000) 0.000 15.967 ( -0.000 0.000 0.000) 0.000 15.967 ( -0.000 0.000 0.000) 0.000 16.295 ( -0.000 0.000 0.000) 0.000 18.133 ( -0.000 0.000 0.000) 0.000 20.452 ( -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 3/20736 10.0 4174.616 4174.616 3109.636 0.000 -0.000 -0.000 3/20736 20.0 446.445 446.445 216.707 0.000 -0.000 -0.000 3/20736 30.0 132.918 132.918 55.004 0.000 -0.000 -0.000 3/20736 40.0 65.669 65.669 25.650 0.000 -0.000 -0.000 3/20736 50.0 41.750 41.750 15.774 0.000 -0.000 -0.000 3/20736 60.0 30.401 30.401 11.184 0.000 -0.000 -0.000 3/20736 70.0 24.022 24.022 8.615 0.000 -0.000 -0.000 3/20736 80.0 20.014 20.014 6.998 0.000 -0.000 -0.000 3/20736 90.0 17.280 17.280 5.895 0.000 -0.000 -0.000 3/20736 100.0 15.295 15.295 5.099 0.000 -0.000 -0.000 3/20736 110.0 13.781 13.781 4.497 0.000 -0.000 -0.000 3/20736 120.0 12.579 12.579 4.028 0.000 -0.000 -0.000 3/20736 130.0 11.595 11.595 3.651 0.000 -0.000 -0.000 3/20736 140.0 10.771 10.771 3.342 0.000 -0.000 -0.000 3/20736 150.0 10.067 10.067 3.084 0.000 -0.000 -0.000 3/20736 160.0 9.457 9.457 2.865 0.000 -0.000 -0.000 3/20736 170.0 8.921 8.921 2.676 0.000 -0.000 -0.000 3/20736 180.0 8.446 8.446 2.512 0.000 -0.000 -0.000 3/20736 190.0 8.021 8.021 2.368 0.000 -0.000 -0.000 3/20736 200.0 7.639 7.639 2.241 0.000 -0.000 -0.000 3/20736 210.0 7.292 7.292 2.127 0.000 -0.000 -0.000 3/20736 220.0 6.976 6.976 2.024 0.000 -0.000 -0.000 3/20736 230.0 6.687 6.687 1.931 0.000 -0.000 -0.000 3/20736 240.0 6.421 6.421 1.847 0.000 -0.000 -0.000 3/20736 250.0 6.176 6.176 1.770 0.000 -0.000 -0.000 3/20736 260.0 5.950 5.950 1.699 0.000 -0.000 -0.000 3/20736 270.0 5.739 5.739 1.634 0.000 -0.000 -0.000 3/20736 280.0 5.543 5.543 1.574 0.000 -0.000 -0.000 3/20736 290.0 5.360 5.360 1.518 0.000 -0.000 -0.000 3/20736 300.0 5.189 5.189 1.466 0.000 -0.000 -0.000 3/20736 310.0 5.028 5.028 1.418 0.000 -0.000 -0.000 3/20736 320.0 4.877 4.877 1.373 0.000 -0.000 -0.000 3/20736 330.0 4.735 4.735 1.330 0.000 -0.000 -0.000 3/20736 340.0 4.601 4.601 1.290 0.000 -0.000 -0.000 3/20736 350.0 4.474 4.474 1.253 0.000 -0.000 -0.000 3/20736 360.0 4.354 4.354 1.218 0.000 -0.000 -0.000 3/20736 370.0 4.240 4.240 1.184 0.000 -0.000 -0.000 3/20736 380.0 4.133 4.133 1.153 0.000 -0.000 -0.000 3/20736 390.0 4.030 4.030 1.123 0.000 -0.000 -0.000 3/20736 400.0 3.932 3.932 1.094 0.000 -0.000 -0.000 3/20736 410.0 3.839 3.839 1.068 0.000 -0.000 -0.000 3/20736 420.0 3.751 3.751 1.042 0.000 -0.000 -0.000 3/20736 430.0 3.666 3.666 1.017 0.000 -0.000 -0.000 3/20736 440.0 3.585 3.585 0.994 0.000 -0.000 -0.000 3/20736 450.0 3.507 3.507 0.972 0.000 -0.000 -0.000 3/20736 460.0 3.433 3.433 0.951 0.000 -0.000 -0.000 3/20736 470.0 3.362 3.362 0.930 0.000 -0.000 -0.000 3/20736 480.0 3.294 3.294 0.911 0.000 -0.000 -0.000 3/20736 490.0 3.228 3.228 0.892 0.000 -0.000 -0.000 3/20736 500.0 3.165 3.165 0.874 0.000 -0.000 -0.000 3/20736 510.0 3.104 3.104 0.857 0.000 -0.000 -0.000 3/20736 520.0 3.046 3.046 0.840 0.000 -0.000 -0.000 3/20736 530.0 2.990 2.990 0.824 0.000 -0.000 -0.000 3/20736 540.0 2.936 2.936 0.809 0.000 -0.000 -0.000 3/20736 550.0 2.883 2.883 0.794 0.000 -0.000 -0.000 3/20736 560.0 2.833 2.833 0.780 0.000 -0.000 -0.000 3/20736 570.0 2.784 2.784 0.766 0.000 -0.000 -0.000 3/20736 580.0 2.737 2.737 0.753 0.000 -0.000 -0.000 3/20736 590.0 2.691 2.691 0.740 0.000 -0.000 -0.000 3/20736 600.0 2.647 2.647 0.728 0.000 -0.000 -0.000 3/20736 610.0 2.605 2.605 0.716 0.000 -0.000 -0.000 3/20736 620.0 2.563 2.563 0.704 0.000 -0.000 -0.000 3/20736 630.0 2.523 2.523 0.693 0.000 -0.000 -0.000 3/20736 640.0 2.485 2.485 0.682 0.000 -0.000 -0.000 3/20736 650.0 2.447 2.447 0.672 0.000 -0.000 -0.000 3/20736 660.0 2.411 2.411 0.662 0.000 -0.000 -0.000 3/20736 670.0 2.375 2.375 0.652 0.000 -0.000 -0.000 3/20736 680.0 2.341 2.341 0.642 0.000 -0.000 -0.000 3/20736 690.0 2.307 2.307 0.633 0.000 -0.000 -0.000 3/20736 700.0 2.275 2.275 0.624 0.000 -0.000 -0.000 3/20736 710.0 2.243 2.243 0.615 0.000 -0.000 -0.000 3/20736 720.0 2.212 2.212 0.606 0.000 -0.000 -0.000 3/20736 730.0 2.183 2.183 0.598 0.000 -0.000 -0.000 3/20736 740.0 2.153 2.153 0.590 0.000 -0.000 -0.000 3/20736 750.0 2.125 2.125 0.582 0.000 -0.000 -0.000 3/20736 760.0 2.097 2.097 0.574 0.000 -0.000 -0.000 3/20736 770.0 2.071 2.071 0.567 0.000 -0.000 -0.000 3/20736 780.0 2.044 2.044 0.560 0.000 -0.000 -0.000 3/20736 790.0 2.019 2.019 0.552 0.000 -0.000 -0.000 3/20736 800.0 1.994 1.994 0.546 0.000 -0.000 -0.000 3/20736 810.0 1.969 1.969 0.539 0.000 -0.000 -0.000 3/20736 820.0 1.946 1.946 0.532 0.000 -0.000 -0.000 3/20736 830.0 1.922 1.922 0.526 0.000 -0.000 -0.000 3/20736 840.0 1.900 1.900 0.520 0.000 -0.000 -0.000 3/20736 850.0 1.878 1.878 0.513 0.000 -0.000 -0.000 3/20736 860.0 1.856 1.856 0.507 0.000 -0.000 -0.000 3/20736 870.0 1.835 1.835 0.502 0.000 -0.000 -0.000 3/20736 880.0 1.814 1.814 0.496 0.000 -0.000 -0.000 3/20736 890.0 1.794 1.794 0.490 0.000 -0.000 -0.000 3/20736 900.0 1.774 1.774 0.485 0.000 -0.000 -0.000 3/20736 910.0 1.755 1.755 0.480 0.000 -0.000 -0.000 3/20736 920.0 1.736 1.736 0.474 0.000 -0.000 -0.000 3/20736 930.0 1.718 1.718 0.469 0.000 -0.000 -0.000 3/20736 940.0 1.700 1.700 0.464 0.000 -0.000 -0.000 3/20736 950.0 1.682 1.682 0.459 0.000 -0.000 -0.000 3/20736 960.0 1.664 1.664 0.455 0.000 -0.000 -0.000 3/20736 970.0 1.647 1.647 0.450 0.000 -0.000 -0.000 3/20736 980.0 1.631 1.631 0.445 0.000 -0.000 -0.000 3/20736 990.0 1.614 1.614 0.441 0.000 -0.000 -0.000 3/20736 1000.0 1.598 1.598 0.436 0.000 -0.000 -0.000 3/20736 Thermal conductivity related properties were written into "kappa-m21224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:19:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|