----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:00:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.227030740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.227030740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.971286370000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.00000000000000 0.09586446305310 137.327 *2 Ba 0.50000000000000 0.00000000000000 0.35335463203941 137.327 3 Ba 0.00000000000000 0.50000000000000 0.64664536796059 137.327 4 Ba 0.00000000000000 0.50000000000000 0.90413553694690 137.327 *5 In 0.50000000000000 0.00000000000000 0.78561592223948 114.818 6 In 0.00000000000000 0.50000000000000 0.21438407776052 114.818 *7 Cl 0.50000000000000 0.00000000000000 0.57453300852308 35.453 8 Cl 0.00000000000000 0.50000000000000 0.42546699147692 35.453 *9 O 0.00000000000000 0.50000000000000 0.07457625719811 15.999 *10 O 0.00000000000000 0.00000000000000 0.23891445925789 15.999 11 O 0.50000000000000 0.50000000000000 0.76108554074211 15.999 12 O 0.50000000000000 0.00000000000000 0.92542374280189 15.999 13 O 0.00000000000000 0.00000000000000 0.76108554074211 15.999 14 O 0.50000000000000 0.50000000000000 0.23891445925789 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.227030740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.227030740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.971286370000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.00000000000000 0.09586446305310 137.327 > 1 *2 Ba 0.50000000000000 0.00000000000000 0.35335463203941 137.327 > 2 3 Ba 0.00000000000000 0.50000000000000 0.64664536796059 137.327 > 3 4 Ba 0.00000000000000 0.50000000000000 0.90413553694690 137.327 > 4 *5 In 0.50000000000000 0.00000000000000 0.78561592223948 114.818 > 5 6 In 0.00000000000000 0.50000000000000 0.21438407776052 114.818 > 6 *7 Cl 0.50000000000000 0.00000000000000 0.57453300852308 35.453 > 7 8 Cl 0.00000000000000 0.50000000000000 0.42546699147692 35.453 > 8 *9 O 0.00000000000000 0.50000000000000 0.07457625719811 15.999 > 9 *10 O 0.00000000000000 0.00000000000000 0.23891445925789 15.999 > 10 11 O 0.50000000000000 0.50000000000000 0.76108554074211 15.999 > 11 12 O 0.50000000000000 0.00000000000000 0.92542374280189 15.999 > 12 13 O 0.00000000000000 0.00000000000000 0.76108554074211 15.999 > 13 14 O 0.50000000000000 0.50000000000000 0.23891445925789 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.681092220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.681092220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.971286370000000 Atomic positions (fractional): *1 Ba 0.16666666666667 0.00000000000000 0.09586446305310 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.09586446305310 137.327 > 1 3 Ba 0.83333333333333 0.00000000000000 0.09586446305310 137.327 > 1 4 Ba 0.16666666666667 0.33333333333333 0.09586446305310 137.327 > 1 5 Ba 0.50000000000000 0.33333333333333 0.09586446305310 137.327 > 1 6 Ba 0.83333333333333 0.33333333333333 0.09586446305310 137.327 > 1 7 Ba 0.16666666666667 0.66666666666667 0.09586446305310 137.327 > 1 8 Ba 0.50000000000000 0.66666666666667 0.09586446305310 137.327 > 1 9 Ba 0.83333333333333 0.66666666666667 0.09586446305310 137.327 > 1 *10 Ba 0.16666666666667 0.00000000000000 0.35335463203941 137.327 > 2 11 Ba 0.50000000000000 0.00000000000000 0.35335463203941 137.327 > 2 12 Ba 0.83333333333333 0.00000000000000 0.35335463203941 137.327 > 2 13 Ba 0.16666666666667 0.33333333333333 0.35335463203941 137.327 > 2 14 Ba 0.50000000000000 0.33333333333333 0.35335463203941 137.327 > 2 15 Ba 0.83333333333333 0.33333333333333 0.35335463203941 137.327 > 2 16 Ba 0.16666666666667 0.66666666666667 0.35335463203941 137.327 > 2 17 Ba 0.50000000000000 0.66666666666667 0.35335463203941 137.327 > 2 18 Ba 0.83333333333333 0.66666666666667 0.35335463203941 137.327 > 2 19 Ba 0.00000000000000 0.16666666666667 0.64664536796059 137.327 > 3 20 Ba 0.33333333333333 0.16666666666667 0.64664536796059 137.327 > 3 21 Ba 0.66666666666667 0.16666666666667 0.64664536796059 137.327 > 3 22 Ba 0.00000000000000 0.50000000000000 0.64664536796059 137.327 > 3 23 Ba 0.33333333333333 0.50000000000000 0.64664536796059 137.327 > 3 24 Ba 0.66666666666667 0.50000000000000 0.64664536796059 137.327 > 3 25 Ba 0.00000000000000 0.83333333333333 0.64664536796059 137.327 > 3 26 Ba 0.33333333333333 0.83333333333333 0.64664536796059 137.327 > 3 27 Ba 0.66666666666667 0.83333333333333 0.64664536796059 137.327 > 3 28 Ba 0.00000000000000 0.16666666666667 0.90413553694690 137.327 > 4 29 Ba 0.33333333333333 0.16666666666667 0.90413553694690 137.327 > 4 30 Ba 0.66666666666667 0.16666666666667 0.90413553694690 137.327 > 4 31 Ba 0.00000000000000 0.50000000000000 0.90413553694690 137.327 > 4 32 Ba 0.33333333333333 0.50000000000000 0.90413553694690 137.327 > 4 33 Ba 0.66666666666667 0.50000000000000 0.90413553694690 137.327 > 4 34 Ba 0.00000000000000 0.83333333333333 0.90413553694690 137.327 > 4 35 Ba 0.33333333333333 0.83333333333333 0.90413553694690 137.327 > 4 36 Ba 0.66666666666667 0.83333333333333 0.90413553694690 137.327 > 4 *37 In 0.16666666666667 0.00000000000000 0.78561592223948 114.818 > 5 38 In 0.50000000000000 0.00000000000000 0.78561592223948 114.818 > 5 39 In 0.83333333333333 0.00000000000000 0.78561592223948 114.818 > 5 40 In 0.16666666666667 0.33333333333333 0.78561592223948 114.818 > 5 41 In 0.50000000000000 0.33333333333333 0.78561592223948 114.818 > 5 42 In 0.83333333333333 0.33333333333333 0.78561592223948 114.818 > 5 43 In 0.16666666666667 0.66666666666667 0.78561592223948 114.818 > 5 44 In 0.50000000000000 0.66666666666667 0.78561592223948 114.818 > 5 45 In 0.83333333333333 0.66666666666667 0.78561592223948 114.818 > 5 46 In 0.00000000000000 0.16666666666667 0.21438407776052 114.818 > 6 47 In 0.33333333333333 0.16666666666667 0.21438407776052 114.818 > 6 48 In 0.66666666666667 0.16666666666667 0.21438407776052 114.818 > 6 49 In 0.00000000000000 0.50000000000000 0.21438407776052 114.818 > 6 50 In 0.33333333333333 0.50000000000000 0.21438407776052 114.818 > 6 51 In 0.66666666666667 0.50000000000000 0.21438407776052 114.818 > 6 52 In 0.00000000000000 0.83333333333333 0.21438407776052 114.818 > 6 53 In 0.33333333333333 0.83333333333333 0.21438407776052 114.818 > 6 54 In 0.66666666666667 0.83333333333333 0.21438407776052 114.818 > 6 *55 Cl 0.16666666666667 0.00000000000000 0.57453300852308 35.453 > 7 56 Cl 0.50000000000000 0.00000000000000 0.57453300852308 35.453 > 7 57 Cl 0.83333333333333 0.00000000000000 0.57453300852308 35.453 > 7 58 Cl 0.16666666666667 0.33333333333333 0.57453300852308 35.453 > 7 59 Cl 0.50000000000000 0.33333333333333 0.57453300852308 35.453 > 7 60 Cl 0.83333333333333 0.33333333333333 0.57453300852308 35.453 > 7 61 Cl 0.16666666666667 0.66666666666667 0.57453300852308 35.453 > 7 62 Cl 0.50000000000000 0.66666666666667 0.57453300852308 35.453 > 7 63 Cl 0.83333333333333 0.66666666666667 0.57453300852308 35.453 > 7 64 Cl 0.00000000000000 0.16666666666667 0.42546699147692 35.453 > 8 65 Cl 0.33333333333333 0.16666666666667 0.42546699147692 35.453 > 8 66 Cl 0.66666666666667 0.16666666666667 0.42546699147692 35.453 > 8 67 Cl 0.00000000000000 0.50000000000000 0.42546699147692 35.453 > 8 68 Cl 0.33333333333333 0.50000000000000 0.42546699147692 35.453 > 8 69 Cl 0.66666666666667 0.50000000000000 0.42546699147692 35.453 > 8 70 Cl 0.00000000000000 0.83333333333333 0.42546699147692 35.453 > 8 71 Cl 0.33333333333333 0.83333333333333 0.42546699147692 35.453 > 8 72 Cl 0.66666666666667 0.83333333333333 0.42546699147692 35.453 > 8 *73 O 0.00000000000000 0.16666666666667 0.07457625719811 15.999 > 9 74 O 0.33333333333333 0.16666666666667 0.07457625719811 15.999 > 9 75 O 0.66666666666667 0.16666666666667 0.07457625719811 15.999 > 9 76 O 0.00000000000000 0.50000000000000 0.07457625719811 15.999 > 9 77 O 0.33333333333333 0.50000000000000 0.07457625719811 15.999 > 9 78 O 0.66666666666667 0.50000000000000 0.07457625719811 15.999 > 9 79 O 0.00000000000000 0.83333333333333 0.07457625719811 15.999 > 9 80 O 0.33333333333333 0.83333333333333 0.07457625719811 15.999 > 9 81 O 0.66666666666667 0.83333333333333 0.07457625719811 15.999 > 9 *82 O 0.00000000000000 0.00000000000000 0.23891445925789 15.999 > 10 83 O 0.33333333333333 0.00000000000000 0.23891445925789 15.999 > 10 84 O 0.66666666666667 0.00000000000000 0.23891445925789 15.999 > 10 85 O 0.00000000000000 0.33333333333333 0.23891445925789 15.999 > 10 86 O 0.33333333333333 0.33333333333333 0.23891445925789 15.999 > 10 87 O 0.66666666666667 0.33333333333333 0.23891445925789 15.999 > 10 88 O 0.00000000000000 0.66666666666667 0.23891445925789 15.999 > 10 89 O 0.33333333333333 0.66666666666667 0.23891445925789 15.999 > 10 90 O 0.66666666666667 0.66666666666667 0.23891445925789 15.999 > 10 91 O 0.16666666666667 0.16666666666667 0.76108554074211 15.999 > 11 92 O 0.50000000000000 0.16666666666667 0.76108554074211 15.999 > 11 93 O 0.83333333333333 0.16666666666667 0.76108554074211 15.999 > 11 94 O 0.16666666666667 0.50000000000000 0.76108554074211 15.999 > 11 95 O 0.50000000000000 0.50000000000000 0.76108554074211 15.999 > 11 96 O 0.83333333333333 0.50000000000000 0.76108554074211 15.999 > 11 97 O 0.16666666666667 0.83333333333333 0.76108554074211 15.999 > 11 98 O 0.50000000000000 0.83333333333333 0.76108554074211 15.999 > 11 99 O 0.83333333333333 0.83333333333333 0.76108554074211 15.999 > 11 100 O 0.16666666666667 0.00000000000000 0.92542374280189 15.999 > 12 101 O 0.50000000000000 0.00000000000000 0.92542374280189 15.999 > 12 102 O 0.83333333333333 0.00000000000000 0.92542374280189 15.999 > 12 103 O 0.16666666666667 0.33333333333333 0.92542374280189 15.999 > 12 104 O 0.50000000000000 0.33333333333333 0.92542374280189 15.999 > 12 105 O 0.83333333333333 0.33333333333333 0.92542374280189 15.999 > 12 106 O 0.16666666666667 0.66666666666667 0.92542374280189 15.999 > 12 107 O 0.50000000000000 0.66666666666667 0.92542374280189 15.999 > 12 108 O 0.83333333333333 0.66666666666667 0.92542374280189 15.999 > 12 109 O 0.00000000000000 0.00000000000000 0.76108554074211 15.999 > 13 110 O 0.33333333333333 0.00000000000000 0.76108554074211 15.999 > 13 111 O 0.66666666666667 0.00000000000000 0.76108554074211 15.999 > 13 112 O 0.00000000000000 0.33333333333333 0.76108554074211 15.999 > 13 113 O 0.33333333333333 0.33333333333333 0.76108554074211 15.999 > 13 114 O 0.66666666666667 0.33333333333333 0.76108554074211 15.999 > 13 115 O 0.00000000000000 0.66666666666667 0.76108554074211 15.999 > 13 116 O 0.33333333333333 0.66666666666667 0.76108554074211 15.999 > 13 117 O 0.66666666666667 0.66666666666667 0.76108554074211 15.999 > 13 118 O 0.16666666666667 0.16666666666667 0.23891445925789 15.999 > 14 119 O 0.50000000000000 0.16666666666667 0.23891445925789 15.999 > 14 120 O 0.83333333333333 0.16666666666667 0.23891445925789 15.999 > 14 121 O 0.16666666666667 0.50000000000000 0.23891445925789 15.999 > 14 122 O 0.50000000000000 0.50000000000000 0.23891445925789 15.999 > 14 123 O 0.83333333333333 0.50000000000000 0.23891445925789 15.999 > 14 124 O 0.16666666666667 0.83333333333333 0.23891445925789 15.999 > 14 125 O 0.50000000000000 0.83333333333333 0.23891445925789 15.999 > 14 126 O 0.83333333333333 0.83333333333333 0.23891445925789 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2806416 0.0000000 0.0000000 0.0000000 4.2806416 0.0000000 0.0000000 0.0000000 4.2185904 -------------------------- Born effective charges -------------------------- 1 Ba 2.4619543 0.0000000 0.0000000 0.0000000 2.4619543 0.0000000 0.0000000 0.0000000 2.7682307 2 Ba 2.5750058 0.0000000 0.0000000 0.0000000 2.5750058 0.0000000 0.0000000 0.0000000 2.7672351 3 Ba 2.5750058 0.0000000 0.0000000 0.0000000 2.5750058 0.0000000 0.0000000 0.0000000 2.7672351 4 Ba 2.4619543 0.0000000 0.0000000 0.0000000 2.4619543 0.0000000 0.0000000 0.0000000 2.7682307 5 In 3.4756968 0.0000000 0.0000000 0.0000000 3.4756968 0.0000000 0.0000000 0.0000000 2.5245734 6 In 3.4756968 0.0000000 0.0000000 0.0000000 3.4756968 0.0000000 0.0000000 0.0000000 2.5245734 7 Cl -1.2830226 0.0000000 0.0000000 0.0000000 -1.2830226 0.0000000 0.0000000 0.0000000 -1.6635413 8 Cl -1.2830226 0.0000000 0.0000000 0.0000000 -1.2830226 0.0000000 0.0000000 0.0000000 -1.6635413 9 O -2.0924909 0.0000000 0.0000000 0.0000000 -2.0924909 0.0000000 0.0000000 0.0000000 -2.7135687 10 O -2.1956614 0.0000000 0.0000000 0.0000000 -2.9414820 0.0000000 0.0000000 0.0000000 -1.8414647 11 O -2.1956614 0.0000000 0.0000000 0.0000000 -2.9414820 0.0000000 0.0000000 0.0000000 -1.8414647 12 O -2.0924909 0.0000000 0.0000000 0.0000000 -2.0924909 0.0000000 0.0000000 0.0000000 -2.7135687 13 O -2.9414820 0.0000000 0.0000000 0.0000000 -2.1956614 0.0000000 0.0000000 0.0000000 -1.8414647 14 O -2.9414820 0.0000000 0.0000000 0.0000000 -2.1956614 0.0000000 0.0000000 0.0000000 -1.8414647 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 620 Number of blocks in projector: 627 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (620, 607), data: False |-- (56, 56), data: True |-- (144, 138), data: True |-- (196, 196), data: True |-- (224, 217), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.555 Solver_block: 160 / 160 - Time: 0.381 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.948 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 620 Number of blocks in projector: 627 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (620, 607), data: False |-- (56, 56), data: True |-- (144, 138), data: True |-- (196, 196), data: True |-- (224, 217), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 14:00:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:00:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.227030740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.227030740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.971286370000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.00000000000000 0.09586446305310 137.327 2 Ba 0.50000000000000 0.00000000000000 0.35335463203941 137.327 3 Ba 0.00000000000000 0.50000000000000 0.64664536796059 137.327 4 Ba 0.00000000000000 0.50000000000000 0.90413553694690 137.327 5 In 0.50000000000000 0.00000000000000 0.78561592223948 114.818 6 In 0.00000000000000 0.50000000000000 0.21438407776052 114.818 7 Cl 0.50000000000000 0.00000000000000 0.57453300852308 35.453 8 Cl 0.00000000000000 0.50000000000000 0.42546699147692 35.453 9 O 0.00000000000000 0.50000000000000 0.07457625719811 15.999 10 O 0.00000000000000 0.00000000000000 0.23891445925789 15.999 11 O 0.50000000000000 0.50000000000000 0.76108554074211 15.999 12 O 0.50000000000000 0.00000000000000 0.92542374280189 15.999 13 O 0.00000000000000 0.00000000000000 0.76108554074211 15.999 14 O 0.50000000000000 0.50000000000000 0.23891445925789 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.681092220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.681092220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.971286370000000 Atomic positions (fractional): 1 Ba 0.16666666666667 0.00000000000000 0.09586446305310 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.09586446305310 137.327 > 1 3 Ba 0.83333333333333 0.00000000000000 0.09586446305310 137.327 > 1 4 Ba 0.16666666666667 0.33333333333333 0.09586446305310 137.327 > 1 5 Ba 0.50000000000000 0.33333333333333 0.09586446305310 137.327 > 1 6 Ba 0.83333333333333 0.33333333333333 0.09586446305310 137.327 > 1 7 Ba 0.16666666666667 0.66666666666667 0.09586446305310 137.327 > 1 8 Ba 0.50000000000000 0.66666666666667 0.09586446305310 137.327 > 1 9 Ba 0.83333333333333 0.66666666666667 0.09586446305310 137.327 > 1 10 Ba 0.16666666666667 0.00000000000000 0.35335463203941 137.327 > 10 11 Ba 0.50000000000000 0.00000000000000 0.35335463203941 137.327 > 10 12 Ba 0.83333333333333 0.00000000000000 0.35335463203941 137.327 > 10 13 Ba 0.16666666666667 0.33333333333333 0.35335463203941 137.327 > 10 14 Ba 0.50000000000000 0.33333333333333 0.35335463203941 137.327 > 10 15 Ba 0.83333333333333 0.33333333333333 0.35335463203941 137.327 > 10 16 Ba 0.16666666666667 0.66666666666667 0.35335463203941 137.327 > 10 17 Ba 0.50000000000000 0.66666666666667 0.35335463203941 137.327 > 10 18 Ba 0.83333333333333 0.66666666666667 0.35335463203941 137.327 > 10 19 Ba 0.00000000000000 0.16666666666667 0.64664536796059 137.327 > 19 20 Ba 0.33333333333333 0.16666666666667 0.64664536796059 137.327 > 19 21 Ba 0.66666666666667 0.16666666666667 0.64664536796059 137.327 > 19 22 Ba 0.00000000000000 0.50000000000000 0.64664536796059 137.327 > 19 23 Ba 0.33333333333333 0.50000000000000 0.64664536796059 137.327 > 19 24 Ba 0.66666666666667 0.50000000000000 0.64664536796059 137.327 > 19 25 Ba 0.00000000000000 0.83333333333333 0.64664536796059 137.327 > 19 26 Ba 0.33333333333333 0.83333333333333 0.64664536796059 137.327 > 19 27 Ba 0.66666666666667 0.83333333333333 0.64664536796059 137.327 > 19 28 Ba 0.00000000000000 0.16666666666667 0.90413553694690 137.327 > 28 29 Ba 0.33333333333333 0.16666666666667 0.90413553694690 137.327 > 28 30 Ba 0.66666666666667 0.16666666666667 0.90413553694690 137.327 > 28 31 Ba 0.00000000000000 0.50000000000000 0.90413553694690 137.327 > 28 32 Ba 0.33333333333333 0.50000000000000 0.90413553694690 137.327 > 28 33 Ba 0.66666666666667 0.50000000000000 0.90413553694690 137.327 > 28 34 Ba 0.00000000000000 0.83333333333333 0.90413553694690 137.327 > 28 35 Ba 0.33333333333333 0.83333333333333 0.90413553694690 137.327 > 28 36 Ba 0.66666666666667 0.83333333333333 0.90413553694690 137.327 > 28 37 In 0.16666666666667 0.00000000000000 0.78561592223948 114.818 > 37 38 In 0.50000000000000 0.00000000000000 0.78561592223948 114.818 > 37 39 In 0.83333333333333 0.00000000000000 0.78561592223948 114.818 > 37 40 In 0.16666666666667 0.33333333333333 0.78561592223948 114.818 > 37 41 In 0.50000000000000 0.33333333333333 0.78561592223948 114.818 > 37 42 In 0.83333333333333 0.33333333333333 0.78561592223948 114.818 > 37 43 In 0.16666666666667 0.66666666666667 0.78561592223948 114.818 > 37 44 In 0.50000000000000 0.66666666666667 0.78561592223948 114.818 > 37 45 In 0.83333333333333 0.66666666666667 0.78561592223948 114.818 > 37 46 In 0.00000000000000 0.16666666666667 0.21438407776052 114.818 > 46 47 In 0.33333333333333 0.16666666666667 0.21438407776052 114.818 > 46 48 In 0.66666666666667 0.16666666666667 0.21438407776052 114.818 > 46 49 In 0.00000000000000 0.50000000000000 0.21438407776052 114.818 > 46 50 In 0.33333333333333 0.50000000000000 0.21438407776052 114.818 > 46 51 In 0.66666666666667 0.50000000000000 0.21438407776052 114.818 > 46 52 In 0.00000000000000 0.83333333333333 0.21438407776052 114.818 > 46 53 In 0.33333333333333 0.83333333333333 0.21438407776052 114.818 > 46 54 In 0.66666666666667 0.83333333333333 0.21438407776052 114.818 > 46 55 Cl 0.16666666666667 0.00000000000000 0.57453300852308 35.453 > 55 56 Cl 0.50000000000000 0.00000000000000 0.57453300852308 35.453 > 55 57 Cl 0.83333333333333 0.00000000000000 0.57453300852308 35.453 > 55 58 Cl 0.16666666666667 0.33333333333333 0.57453300852308 35.453 > 55 59 Cl 0.50000000000000 0.33333333333333 0.57453300852308 35.453 > 55 60 Cl 0.83333333333333 0.33333333333333 0.57453300852308 35.453 > 55 61 Cl 0.16666666666667 0.66666666666667 0.57453300852308 35.453 > 55 62 Cl 0.50000000000000 0.66666666666667 0.57453300852308 35.453 > 55 63 Cl 0.83333333333333 0.66666666666667 0.57453300852308 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.42546699147692 35.453 > 64 65 Cl 0.33333333333333 0.16666666666667 0.42546699147692 35.453 > 64 66 Cl 0.66666666666667 0.16666666666667 0.42546699147692 35.453 > 64 67 Cl 0.00000000000000 0.50000000000000 0.42546699147692 35.453 > 64 68 Cl 0.33333333333333 0.50000000000000 0.42546699147692 35.453 > 64 69 Cl 0.66666666666667 0.50000000000000 0.42546699147692 35.453 > 64 70 Cl 0.00000000000000 0.83333333333333 0.42546699147692 35.453 > 64 71 Cl 0.33333333333333 0.83333333333333 0.42546699147692 35.453 > 64 72 Cl 0.66666666666667 0.83333333333333 0.42546699147692 35.453 > 64 73 O 0.00000000000000 0.16666666666667 0.07457625719811 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.07457625719811 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.07457625719811 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.07457625719811 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.07457625719811 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.07457625719811 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.07457625719811 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.07457625719811 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.07457625719811 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.23891445925789 15.999 > 82 83 O 0.33333333333333 0.00000000000000 0.23891445925789 15.999 > 82 84 O 0.66666666666667 0.00000000000000 0.23891445925789 15.999 > 82 85 O 0.00000000000000 0.33333333333333 0.23891445925789 15.999 > 82 86 O 0.33333333333333 0.33333333333333 0.23891445925789 15.999 > 82 87 O 0.66666666666667 0.33333333333333 0.23891445925789 15.999 > 82 88 O 0.00000000000000 0.66666666666667 0.23891445925789 15.999 > 82 89 O 0.33333333333333 0.66666666666667 0.23891445925789 15.999 > 82 90 O 0.66666666666667 0.66666666666667 0.23891445925789 15.999 > 82 91 O 0.16666666666667 0.16666666666667 0.76108554074211 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.76108554074211 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.76108554074211 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.76108554074211 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.76108554074211 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.76108554074211 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.76108554074211 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.76108554074211 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.76108554074211 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.92542374280189 15.999 > 100 101 O 0.50000000000000 0.00000000000000 0.92542374280189 15.999 > 100 102 O 0.83333333333333 0.00000000000000 0.92542374280189 15.999 > 100 103 O 0.16666666666667 0.33333333333333 0.92542374280189 15.999 > 100 104 O 0.50000000000000 0.33333333333333 0.92542374280189 15.999 > 100 105 O 0.83333333333333 0.33333333333333 0.92542374280189 15.999 > 100 106 O 0.16666666666667 0.66666666666667 0.92542374280189 15.999 > 100 107 O 0.50000000000000 0.66666666666667 0.92542374280189 15.999 > 100 108 O 0.83333333333333 0.66666666666667 0.92542374280189 15.999 > 100 109 O 0.00000000000000 0.00000000000000 0.76108554074211 15.999 > 109 110 O 0.33333333333333 0.00000000000000 0.76108554074211 15.999 > 109 111 O 0.66666666666667 0.00000000000000 0.76108554074211 15.999 > 109 112 O 0.00000000000000 0.33333333333333 0.76108554074211 15.999 > 109 113 O 0.33333333333333 0.33333333333333 0.76108554074211 15.999 > 109 114 O 0.66666666666667 0.33333333333333 0.76108554074211 15.999 > 109 115 O 0.00000000000000 0.66666666666667 0.76108554074211 15.999 > 109 116 O 0.33333333333333 0.66666666666667 0.76108554074211 15.999 > 109 117 O 0.66666666666667 0.66666666666667 0.76108554074211 15.999 > 109 118 O 0.16666666666667 0.16666666666667 0.23891445925789 15.999 > 118 119 O 0.50000000000000 0.16666666666667 0.23891445925789 15.999 > 118 120 O 0.83333333333333 0.16666666666667 0.23891445925789 15.999 > 118 121 O 0.16666666666667 0.50000000000000 0.23891445925789 15.999 > 118 122 O 0.50000000000000 0.50000000000000 0.23891445925789 15.999 > 118 123 O 0.83333333333333 0.50000000000000 0.23891445925789 15.999 > 118 124 O 0.16666666666667 0.83333333333333 0.23891445925789 15.999 > 118 125 O 0.50000000000000 0.83333333333333 0.23891445925789 15.999 > 118 126 O 0.83333333333333 0.83333333333333 0.23891445925789 15.999 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2806416 0.0000000 0.0000000 0.0000000 4.2806416 0.0000000 0.0000000 0.0000000 4.2185904 -------------------------- Born effective charges -------------------------- 1 Ba 2.4619543 0.0000000 0.0000000 0.0000000 2.4619543 0.0000000 0.0000000 0.0000000 2.7682307 2 Ba 2.5750058 0.0000000 0.0000000 0.0000000 2.5750058 0.0000000 0.0000000 0.0000000 2.7672351 3 Ba 2.5750058 0.0000000 0.0000000 0.0000000 2.5750058 0.0000000 0.0000000 0.0000000 2.7672351 4 Ba 2.4619543 0.0000000 0.0000000 0.0000000 2.4619543 0.0000000 0.0000000 0.0000000 2.7682307 5 In 3.4756968 0.0000000 0.0000000 0.0000000 3.4756968 0.0000000 0.0000000 0.0000000 2.5245734 6 In 3.4756968 0.0000000 0.0000000 0.0000000 3.4756968 0.0000000 0.0000000 0.0000000 2.5245734 7 Cl -1.2830226 0.0000000 0.0000000 0.0000000 -1.2830226 0.0000000 0.0000000 0.0000000 -1.6635413 8 Cl -1.2830226 0.0000000 0.0000000 0.0000000 -1.2830226 0.0000000 0.0000000 0.0000000 -1.6635413 9 O -2.0924909 0.0000000 0.0000000 0.0000000 -2.0924909 0.0000000 0.0000000 0.0000000 -2.7135687 10 O -2.1956614 0.0000000 0.0000000 0.0000000 -2.9414820 0.0000000 0.0000000 0.0000000 -1.8414647 11 O -2.1956614 0.0000000 0.0000000 0.0000000 -2.9414820 0.0000000 0.0000000 0.0000000 -1.8414647 12 O -2.0924909 0.0000000 0.0000000 0.0000000 -2.0924909 0.0000000 0.0000000 0.0000000 -2.7135687 13 O -2.9414820 0.0000000 0.0000000 0.0000000 -2.1956614 0.0000000 0.0000000 0.0000000 -1.8414647 14 O -2.9414820 0.0000000 0.0000000 0.0000000 -2.1956614 0.0000000 0.0000000 0.0000000 -1.8414647 ---------------------------------------------------------------------------- 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[ 10, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 82, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 14:01:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:01:11]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.227030740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.227030740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.971286370000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.00000000000000 0.09586446305310 137.327 2 Ba 0.50000000000000 0.00000000000000 0.35335463203941 137.327 3 Ba 0.00000000000000 0.50000000000000 0.64664536796059 137.327 4 Ba 0.00000000000000 0.50000000000000 0.90413553694690 137.327 5 In 0.50000000000000 0.00000000000000 0.78561592223948 114.818 6 In 0.00000000000000 0.50000000000000 0.21438407776052 114.818 7 Cl 0.50000000000000 0.00000000000000 0.57453300852308 35.453 8 Cl 0.00000000000000 0.50000000000000 0.42546699147692 35.453 9 O 0.00000000000000 0.50000000000000 0.07457625719811 15.999 10 O 0.00000000000000 0.00000000000000 0.23891445925789 15.999 11 O 0.50000000000000 0.50000000000000 0.76108554074211 15.999 12 O 0.50000000000000 0.00000000000000 0.92542374280189 15.999 13 O 0.00000000000000 0.00000000000000 0.76108554074211 15.999 14 O 0.50000000000000 0.50000000000000 0.23891445925789 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.681092220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.681092220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.971286370000000 Atomic positions (fractional): 1 Ba 0.16666666666667 0.00000000000000 0.09586446305310 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.09586446305310 137.327 > 1 3 Ba 0.83333333333333 0.00000000000000 0.09586446305310 137.327 > 1 4 Ba 0.16666666666667 0.33333333333333 0.09586446305310 137.327 > 1 5 Ba 0.50000000000000 0.33333333333333 0.09586446305310 137.327 > 1 6 Ba 0.83333333333333 0.33333333333333 0.09586446305310 137.327 > 1 7 Ba 0.16666666666667 0.66666666666667 0.09586446305310 137.327 > 1 8 Ba 0.50000000000000 0.66666666666667 0.09586446305310 137.327 > 1 9 Ba 0.83333333333333 0.66666666666667 0.09586446305310 137.327 > 1 10 Ba 0.16666666666667 0.00000000000000 0.35335463203941 137.327 > 10 11 Ba 0.50000000000000 0.00000000000000 0.35335463203941 137.327 > 10 12 Ba 0.83333333333333 0.00000000000000 0.35335463203941 137.327 > 10 13 Ba 0.16666666666667 0.33333333333333 0.35335463203941 137.327 > 10 14 Ba 0.50000000000000 0.33333333333333 0.35335463203941 137.327 > 10 15 Ba 0.83333333333333 0.33333333333333 0.35335463203941 137.327 > 10 16 Ba 0.16666666666667 0.66666666666667 0.35335463203941 137.327 > 10 17 Ba 0.50000000000000 0.66666666666667 0.35335463203941 137.327 > 10 18 Ba 0.83333333333333 0.66666666666667 0.35335463203941 137.327 > 10 19 Ba 0.00000000000000 0.16666666666667 0.64664536796059 137.327 > 19 20 Ba 0.33333333333333 0.16666666666667 0.64664536796059 137.327 > 19 21 Ba 0.66666666666667 0.16666666666667 0.64664536796059 137.327 > 19 22 Ba 0.00000000000000 0.50000000000000 0.64664536796059 137.327 > 19 23 Ba 0.33333333333333 0.50000000000000 0.64664536796059 137.327 > 19 24 Ba 0.66666666666667 0.50000000000000 0.64664536796059 137.327 > 19 25 Ba 0.00000000000000 0.83333333333333 0.64664536796059 137.327 > 19 26 Ba 0.33333333333333 0.83333333333333 0.64664536796059 137.327 > 19 27 Ba 0.66666666666667 0.83333333333333 0.64664536796059 137.327 > 19 28 Ba 0.00000000000000 0.16666666666667 0.90413553694690 137.327 > 28 29 Ba 0.33333333333333 0.16666666666667 0.90413553694690 137.327 > 28 30 Ba 0.66666666666667 0.16666666666667 0.90413553694690 137.327 > 28 31 Ba 0.00000000000000 0.50000000000000 0.90413553694690 137.327 > 28 32 Ba 0.33333333333333 0.50000000000000 0.90413553694690 137.327 > 28 33 Ba 0.66666666666667 0.50000000000000 0.90413553694690 137.327 > 28 34 Ba 0.00000000000000 0.83333333333333 0.90413553694690 137.327 > 28 35 Ba 0.33333333333333 0.83333333333333 0.90413553694690 137.327 > 28 36 Ba 0.66666666666667 0.83333333333333 0.90413553694690 137.327 > 28 37 In 0.16666666666667 0.00000000000000 0.78561592223948 114.818 > 37 38 In 0.50000000000000 0.00000000000000 0.78561592223948 114.818 > 37 39 In 0.83333333333333 0.00000000000000 0.78561592223948 114.818 > 37 40 In 0.16666666666667 0.33333333333333 0.78561592223948 114.818 > 37 41 In 0.50000000000000 0.33333333333333 0.78561592223948 114.818 > 37 42 In 0.83333333333333 0.33333333333333 0.78561592223948 114.818 > 37 43 In 0.16666666666667 0.66666666666667 0.78561592223948 114.818 > 37 44 In 0.50000000000000 0.66666666666667 0.78561592223948 114.818 > 37 45 In 0.83333333333333 0.66666666666667 0.78561592223948 114.818 > 37 46 In 0.00000000000000 0.16666666666667 0.21438407776052 114.818 > 46 47 In 0.33333333333333 0.16666666666667 0.21438407776052 114.818 > 46 48 In 0.66666666666667 0.16666666666667 0.21438407776052 114.818 > 46 49 In 0.00000000000000 0.50000000000000 0.21438407776052 114.818 > 46 50 In 0.33333333333333 0.50000000000000 0.21438407776052 114.818 > 46 51 In 0.66666666666667 0.50000000000000 0.21438407776052 114.818 > 46 52 In 0.00000000000000 0.83333333333333 0.21438407776052 114.818 > 46 53 In 0.33333333333333 0.83333333333333 0.21438407776052 114.818 > 46 54 In 0.66666666666667 0.83333333333333 0.21438407776052 114.818 > 46 55 Cl 0.16666666666667 0.00000000000000 0.57453300852308 35.453 > 55 56 Cl 0.50000000000000 0.00000000000000 0.57453300852308 35.453 > 55 57 Cl 0.83333333333333 0.00000000000000 0.57453300852308 35.453 > 55 58 Cl 0.16666666666667 0.33333333333333 0.57453300852308 35.453 > 55 59 Cl 0.50000000000000 0.33333333333333 0.57453300852308 35.453 > 55 60 Cl 0.83333333333333 0.33333333333333 0.57453300852308 35.453 > 55 61 Cl 0.16666666666667 0.66666666666667 0.57453300852308 35.453 > 55 62 Cl 0.50000000000000 0.66666666666667 0.57453300852308 35.453 > 55 63 Cl 0.83333333333333 0.66666666666667 0.57453300852308 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.42546699147692 35.453 > 64 65 Cl 0.33333333333333 0.16666666666667 0.42546699147692 35.453 > 64 66 Cl 0.66666666666667 0.16666666666667 0.42546699147692 35.453 > 64 67 Cl 0.00000000000000 0.50000000000000 0.42546699147692 35.453 > 64 68 Cl 0.33333333333333 0.50000000000000 0.42546699147692 35.453 > 64 69 Cl 0.66666666666667 0.50000000000000 0.42546699147692 35.453 > 64 70 Cl 0.00000000000000 0.83333333333333 0.42546699147692 35.453 > 64 71 Cl 0.33333333333333 0.83333333333333 0.42546699147692 35.453 > 64 72 Cl 0.66666666666667 0.83333333333333 0.42546699147692 35.453 > 64 73 O 0.00000000000000 0.16666666666667 0.07457625719811 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.07457625719811 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.07457625719811 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.07457625719811 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.07457625719811 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.07457625719811 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.07457625719811 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.07457625719811 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.07457625719811 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.23891445925789 15.999 > 82 83 O 0.33333333333333 0.00000000000000 0.23891445925789 15.999 > 82 84 O 0.66666666666667 0.00000000000000 0.23891445925789 15.999 > 82 85 O 0.00000000000000 0.33333333333333 0.23891445925789 15.999 > 82 86 O 0.33333333333333 0.33333333333333 0.23891445925789 15.999 > 82 87 O 0.66666666666667 0.33333333333333 0.23891445925789 15.999 > 82 88 O 0.00000000000000 0.66666666666667 0.23891445925789 15.999 > 82 89 O 0.33333333333333 0.66666666666667 0.23891445925789 15.999 > 82 90 O 0.66666666666667 0.66666666666667 0.23891445925789 15.999 > 82 91 O 0.16666666666667 0.16666666666667 0.76108554074211 15.999 > 91 92 O 0.50000000000000 0.16666666666667 0.76108554074211 15.999 > 91 93 O 0.83333333333333 0.16666666666667 0.76108554074211 15.999 > 91 94 O 0.16666666666667 0.50000000000000 0.76108554074211 15.999 > 91 95 O 0.50000000000000 0.50000000000000 0.76108554074211 15.999 > 91 96 O 0.83333333333333 0.50000000000000 0.76108554074211 15.999 > 91 97 O 0.16666666666667 0.83333333333333 0.76108554074211 15.999 > 91 98 O 0.50000000000000 0.83333333333333 0.76108554074211 15.999 > 91 99 O 0.83333333333333 0.83333333333333 0.76108554074211 15.999 > 91 100 O 0.16666666666667 0.00000000000000 0.92542374280189 15.999 > 100 101 O 0.50000000000000 0.00000000000000 0.92542374280189 15.999 > 100 102 O 0.83333333333333 0.00000000000000 0.92542374280189 15.999 > 100 103 O 0.16666666666667 0.33333333333333 0.92542374280189 15.999 > 100 104 O 0.50000000000000 0.33333333333333 0.92542374280189 15.999 > 100 105 O 0.83333333333333 0.33333333333333 0.92542374280189 15.999 > 100 106 O 0.16666666666667 0.66666666666667 0.92542374280189 15.999 > 100 107 O 0.50000000000000 0.66666666666667 0.92542374280189 15.999 > 100 108 O 0.83333333333333 0.66666666666667 0.92542374280189 15.999 > 100 109 O 0.00000000000000 0.00000000000000 0.76108554074211 15.999 > 109 110 O 0.33333333333333 0.00000000000000 0.76108554074211 15.999 > 109 111 O 0.66666666666667 0.00000000000000 0.76108554074211 15.999 > 109 112 O 0.00000000000000 0.33333333333333 0.76108554074211 15.999 > 109 113 O 0.33333333333333 0.33333333333333 0.76108554074211 15.999 > 109 114 O 0.66666666666667 0.33333333333333 0.76108554074211 15.999 > 109 115 O 0.00000000000000 0.66666666666667 0.76108554074211 15.999 > 109 116 O 0.33333333333333 0.66666666666667 0.76108554074211 15.999 > 109 117 O 0.66666666666667 0.66666666666667 0.76108554074211 15.999 > 109 118 O 0.16666666666667 0.16666666666667 0.23891445925789 15.999 > 118 119 O 0.50000000000000 0.16666666666667 0.23891445925789 15.999 > 118 120 O 0.83333333333333 0.16666666666667 0.23891445925789 15.999 > 118 121 O 0.16666666666667 0.50000000000000 0.23891445925789 15.999 > 118 122 O 0.50000000000000 0.50000000000000 0.23891445925789 15.999 > 118 123 O 0.83333333333333 0.50000000000000 0.23891445925789 15.999 > 118 124 O 0.16666666666667 0.83333333333333 0.23891445925789 15.999 > 118 125 O 0.50000000000000 0.83333333333333 0.23891445925789 15.999 > 118 126 O 0.83333333333333 0.83333333333333 0.23891445925789 15.999 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2806416 0.0000000 0.0000000 0.0000000 4.2806416 0.0000000 0.0000000 0.0000000 4.2185904 -------------------------- Born effective charges -------------------------- 1 Ba 2.4619543 0.0000000 0.0000000 0.0000000 2.4619543 0.0000000 0.0000000 0.0000000 2.7682307 2 Ba 2.5750058 0.0000000 0.0000000 0.0000000 2.5750058 0.0000000 0.0000000 0.0000000 2.7672351 3 Ba 2.5750058 0.0000000 0.0000000 0.0000000 2.5750058 0.0000000 0.0000000 0.0000000 2.7672351 4 Ba 2.4619543 0.0000000 0.0000000 0.0000000 2.4619543 0.0000000 0.0000000 0.0000000 2.7682307 5 In 3.4756968 0.0000000 0.0000000 0.0000000 3.4756968 0.0000000 0.0000000 0.0000000 2.5245734 6 In 3.4756968 0.0000000 0.0000000 0.0000000 3.4756968 0.0000000 0.0000000 0.0000000 2.5245734 7 Cl -1.2830226 0.0000000 0.0000000 0.0000000 -1.2830226 0.0000000 0.0000000 0.0000000 -1.6635413 8 Cl -1.2830226 0.0000000 0.0000000 0.0000000 -1.2830226 0.0000000 0.0000000 0.0000000 -1.6635413 9 O -2.0924909 0.0000000 0.0000000 0.0000000 -2.0924909 0.0000000 0.0000000 0.0000000 -2.7135687 10 O -2.1956614 0.0000000 0.0000000 0.0000000 -2.9414820 0.0000000 0.0000000 0.0000000 -1.8414647 11 O -2.1956614 0.0000000 0.0000000 0.0000000 -2.9414820 0.0000000 0.0000000 0.0000000 -1.8414647 12 O -2.0924909 0.0000000 0.0000000 0.0000000 -2.0924909 0.0000000 0.0000000 0.0000000 -2.7135687 13 O -2.9414820 0.0000000 0.0000000 0.0000000 -2.1956614 0.0000000 0.0000000 0.0000000 -1.8414647 14 O -2.9414820 0.0000000 0.0000000 0.0000000 -2.1956614 0.0000000 0.0000000 0.0000000 -1.8414647 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 3 ] 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: 0.64, Number of G-points: 295, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= 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 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| -0.000 ( 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 1.161 ( 0.000 -0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 -0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 1.976 ( -0.000 0.000 -0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 -0.000) 0.000 2.944 ( 0.000 0.000 -0.000) 0.000 2.944 ( -0.000 0.000 -0.000) 0.000 3.368 ( 0.000 0.000 -0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 0.000 -0.000) 0.000 4.334 ( -0.000 0.000 -0.000) 0.000 4.334 ( 0.000 -0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.686 ( -0.000 0.000 -0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 -0.000 0.000) 0.000 4.926 ( -0.000 0.000 0.000) 0.000 5.013 ( -0.000 0.000 0.000) 0.000 5.040 ( -0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 -0.000 0.000) 0.000 6.181 ( -0.000 0.000 -0.000) 0.000 6.223 ( 0.000 0.000 0.000) 0.000 7.273 ( -0.000 0.000 0.000) 0.000 7.273 ( 0.000 0.000 0.000) 0.000 7.276 ( 0.000 0.000 0.000) 0.000 7.276 ( 0.000 -0.000 0.000) 0.000 9.518 ( 0.000 0.000 0.000) 0.000 11.345 ( -0.000 0.000 -0.000) 0.000 15.817 ( 0.000 0.000 0.000) 0.000 15.817 ( 0.000 0.000 0.000) 0.000 15.826 ( 0.000 -0.000 -0.000) 0.000 15.826 ( 0.000 0.000 0.000) 0.000 16.305 ( 0.000 0.000 0.000) 0.000 16.896 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 22.431 0.000 0.000) 22.431 0.602 ( 29.537 0.000 0.000) 29.537 0.893 ( 43.483 0.000 0.000) 43.483 1.307 ( 13.536 0.000 0.000) 13.536 1.386 ( 18.934 0.000 0.000) 18.934 1.851 ( 4.074 0.000 0.000) 4.074 1.982 ( -6.461 0.000 0.000) 6.461 2.000 ( 2.374 0.000 0.000) 2.374 2.024 ( 4.726 0.000 0.000) 4.726 2.678 ( 8.379 0.000 0.000) 8.379 2.851 ( 4.006 0.000 0.000) 4.006 3.018 ( 7.175 0.000 0.000) 7.175 3.395 ( 2.672 0.000 0.000) 2.672 3.527 ( -7.630 0.000 0.000) 7.630 3.576 ( 18.068 0.000 0.000) 18.068 3.842 ( -1.473 0.000 0.000) 1.473 4.241 ( -2.859 0.000 0.000) 2.859 4.382 ( 4.714 0.000 0.000) 4.714 4.548 ( 7.391 0.000 0.000) 7.391 4.614 ( -2.125 0.000 0.000) 2.125 4.675 ( -1.068 0.000 0.000) 1.068 4.720 ( -13.335 0.000 0.000) 13.335 4.917 ( -1.216 0.000 0.000) 1.216 5.035 ( -0.049 0.000 0.000) 0.049 5.042 ( 5.742 0.000 0.000) 5.742 5.084 ( 2.108 0.000 0.000) 2.108 5.208 ( 8.211 0.000 0.000) 8.211 5.220 ( 12.813 0.000 0.000) 12.813 6.261 ( 7.859 0.000 0.000) 7.859 6.303 ( 8.340 0.000 0.000) 8.340 7.311 ( 3.751 0.000 0.000) 3.751 7.313 ( 3.739 0.000 0.000) 3.739 7.607 ( 28.911 0.000 0.000) 28.911 9.465 ( -5.143 0.000 0.000) 5.143 10.054 ( -1.440 0.000 0.000) 1.440 11.160 ( -17.614 0.000 0.000) 17.614 15.618 ( -16.997 0.000 0.000) 16.997 15.823 ( 0.548 0.000 0.000) 0.548 15.832 ( 0.519 0.000 0.000) 0.519 16.199 ( -10.029 0.000 0.000) 10.029 17.092 ( 15.410 0.000 0.000) 15.410 17.211 ( 3.063 0.000 0.000) 3.063 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 23.405 0.000 0.000) 23.405 1.144 ( 24.798 0.000 0.000) 24.798 1.625 ( 22.659 0.000 0.000) 22.659 1.627 ( 17.179 0.000 0.000) 17.179 1.751 ( 15.501 0.000 0.000) 15.501 1.958 ( 12.560 0.000 0.000) 12.560 1.968 ( 7.893 0.000 0.000) 7.893 2.070 ( 4.924 0.000 0.000) 4.924 2.158 ( 8.600 0.000 0.000) 8.600 2.779 ( 0.531 0.000 0.000) 0.531 3.010 ( 11.803 0.000 0.000) 11.803 3.199 ( 10.316 0.000 0.000) 10.316 3.373 ( -6.857 0.000 0.000) 6.857 3.463 ( 3.893 0.000 0.000) 3.893 3.864 ( 4.057 0.000 0.000) 4.057 3.928 ( 11.937 0.000 0.000) 11.937 4.184 ( 0.104 0.000 0.000) 0.104 4.468 ( -8.748 0.000 0.000) 8.748 4.499 ( 5.573 0.000 0.000) 5.573 4.532 ( -3.568 0.000 0.000) 3.568 4.663 ( 1.316 0.000 0.000) 1.316 4.773 ( 10.286 0.000 0.000) 10.286 4.870 ( -3.502 0.000 0.000) 3.502 5.031 ( -0.172 0.000 0.000) 0.172 5.153 ( 4.673 0.000 0.000) 4.673 5.255 ( 15.212 0.000 0.000) 15.212 5.372 ( 8.570 0.000 0.000) 8.570 5.520 ( 17.070 0.000 0.000) 17.070 6.473 ( 12.948 0.000 0.000) 12.948 6.542 ( 15.132 0.000 0.000) 15.132 7.415 ( 6.617 0.000 0.000) 6.617 7.418 ( 6.597 0.000 0.000) 6.597 8.222 ( 29.960 0.000 0.000) 29.960 9.339 ( -6.721 0.000 0.000) 6.721 10.009 ( -3.400 0.000 0.000) 3.400 10.719 ( -25.093 0.000 0.000) 25.093 15.277 ( -16.146 0.000 0.000) 16.146 15.838 ( 1.002 0.000 0.000) 1.002 15.846 ( 0.945 0.000 0.000) 0.945 15.950 ( -14.316 0.000 0.000) 14.316 17.274 ( 2.829 0.000 0.000) 2.829 17.367 ( 10.843 0.000 0.000) 10.843 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 22.628 0.000 0.000) 22.628 1.554 ( 16.384 0.000 0.000) 16.384 1.755 ( 2.457 0.000 0.000) 2.457 1.908 ( 9.541 0.000 0.000) 9.541 1.977 ( 8.379 0.000 0.000) 8.379 2.171 ( 12.833 0.000 0.000) 12.833 2.225 ( 11.762 0.000 0.000) 11.762 2.328 ( 7.469 0.000 0.000) 7.469 2.508 ( 30.666 0.000 0.000) 30.666 2.727 ( -3.815 0.000 0.000) 3.815 3.245 ( -6.874 0.000 0.000) 6.874 3.263 ( 11.634 0.000 0.000) 11.634 3.390 ( 8.317 0.000 0.000) 8.317 3.534 ( 2.947 0.000 0.000) 2.947 3.950 ( -2.061 0.000 0.000) 2.061 3.986 ( 7.438 0.000 0.000) 7.438 4.281 ( -9.888 0.000 0.000) 9.888 4.298 ( 5.865 0.000 0.000) 5.865 4.528 ( -1.487 0.000 0.000) 1.487 4.607 ( 9.010 0.000 0.000) 9.010 4.785 ( -4.947 0.000 0.000) 4.947 4.795 ( 10.778 0.000 0.000) 10.778 4.914 ( 4.369 0.000 0.000) 4.369 5.038 ( 1.221 0.000 0.000) 1.221 5.256 ( 5.406 0.000 0.000) 5.406 5.472 ( 5.174 0.000 0.000) 5.174 5.691 ( 23.588 0.000 0.000) 23.588 5.881 ( 19.316 0.000 0.000) 19.316 6.743 ( 13.819 0.000 0.000) 13.819 6.860 ( 16.101 0.000 0.000) 16.101 7.560 ( 7.780 0.000 0.000) 7.780 7.562 ( 7.753 0.000 0.000) 7.753 8.684 ( 14.357 0.000 0.000) 14.357 9.268 ( 2.255 0.000 0.000) 2.255 9.886 ( -11.002 0.000 0.000) 11.002 10.264 ( -17.977 0.000 0.000) 17.977 15.008 ( -10.795 0.000 0.000) 10.795 15.658 ( -14.876 0.000 0.000) 14.876 15.861 ( 1.244 0.000 0.000) 1.244 15.868 ( 1.161 0.000 0.000) 1.161 17.312 ( 1.001 0.000 0.000) 1.001 17.498 ( 2.600 0.000 0.000) 2.600 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 20.233 0.000 0.000) 20.233 1.795 ( 8.719 0.000 0.000) 8.719 1.838 ( 5.921 0.000 0.000) 5.921 2.012 ( 2.356 0.000 0.000) 2.356 2.113 ( 5.833 0.000 0.000) 5.833 2.435 ( 3.599 0.000 0.000) 3.599 2.457 ( 15.201 0.000 0.000) 15.201 2.502 ( 14.542 0.000 0.000) 14.542 2.631 ( -3.829 0.000 0.000) 3.829 3.000 ( 4.610 0.000 0.000) 4.610 3.150 ( 8.919 0.000 0.000) 8.919 3.395 ( 2.073 0.000 0.000) 2.073 3.507 ( 3.315 0.000 0.000) 3.315 3.568 ( 0.287 0.000 0.000) 0.287 3.973 ( 3.327 0.000 0.000) 3.327 4.072 ( -6.561 0.000 0.000) 6.561 4.149 ( 4.708 0.000 0.000) 4.708 4.410 ( 6.153 0.000 0.000) 6.153 4.495 ( -1.269 0.000 0.000) 1.269 4.683 ( -5.146 0.000 0.000) 5.146 4.761 ( 5.638 0.000 0.000) 5.638 4.971 ( 1.782 0.000 0.000) 1.782 5.024 ( 11.593 0.000 0.000) 11.593 5.091 ( 4.315 0.000 0.000) 4.315 5.351 ( 3.888 0.000 0.000) 3.888 5.524 ( 0.208 0.000 0.000) 0.208 6.156 ( 21.883 0.000 0.000) 21.883 6.257 ( 17.835 0.000 0.000) 17.835 6.999 ( 11.817 0.000 0.000) 11.817 7.139 ( 11.467 0.000 0.000) 11.467 7.708 ( 6.812 0.000 0.000) 6.812 7.709 ( 6.780 0.000 0.000) 6.780 8.789 ( 0.170 0.000 0.000) 0.170 9.452 ( 13.274 0.000 0.000) 13.274 9.554 ( -19.700 0.000 0.000) 19.700 10.059 ( -5.387 0.000 0.000) 5.387 14.858 ( -4.409 0.000 0.000) 4.409 15.373 ( -13.831 0.000 0.000) 13.831 15.885 ( 1.164 0.000 0.000) 1.164 15.890 ( 1.060 0.000 0.000) 1.060 17.318 ( -0.190 0.000 0.000) 0.190 17.489 ( -2.798 0.000 0.000) 2.798 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 4.897 0.000 0.000) 4.897 1.972 ( 7.096 0.000 0.000) 7.096 2.028 ( -0.492 0.000 0.000) 0.492 2.075 ( 8.194 0.000 0.000) 8.194 2.249 ( 11.278 0.000 0.000) 11.278 2.485 ( 1.920 0.000 0.000) 1.920 2.566 ( -2.767 0.000 0.000) 2.767 2.727 ( 11.052 0.000 0.000) 11.052 2.751 ( 9.830 0.000 0.000) 9.830 2.824 ( -12.847 0.000 0.000) 12.847 3.413 ( 1.159 0.000 0.000) 1.159 3.427 ( 8.272 0.000 0.000) 8.272 3.527 ( -0.667 0.000 0.000) 0.667 3.548 ( -1.989 0.000 0.000) 1.989 3.957 ( -2.172 0.000 0.000) 2.172 4.014 ( 0.162 0.000 0.000) 0.162 4.280 ( 7.173 0.000 0.000) 7.173 4.488 ( 0.709 0.000 0.000) 0.709 4.492 ( 0.352 0.000 0.000) 0.352 4.590 ( -4.198 0.000 0.000) 4.198 4.860 ( 5.290 0.000 0.000) 5.290 4.987 ( -0.294 0.000 0.000) 0.294 5.204 ( 6.921 0.000 0.000) 6.921 5.229 ( 8.772 0.000 0.000) 8.772 5.396 ( 0.401 0.000 0.000) 0.401 5.480 ( -4.615 0.000 0.000) 4.615 6.506 ( 12.789 0.000 0.000) 12.789 6.544 ( 10.418 0.000 0.000) 10.418 7.198 ( 8.095 0.000 0.000) 8.095 7.295 ( 4.209 0.000 0.000) 4.209 7.816 ( 3.955 0.000 0.000) 3.955 7.817 ( 3.920 0.000 0.000) 3.920 8.809 ( 3.195 0.000 0.000) 3.195 9.194 ( -16.072 0.000 0.000) 16.072 9.698 ( 10.835 0.000 0.000) 10.835 9.973 ( -4.222 0.000 0.000) 4.222 14.834 ( 1.998 0.000 0.000) 1.998 15.121 ( -11.505 0.000 0.000) 11.505 15.905 ( 0.731 0.000 0.000) 0.731 15.907 ( 0.613 0.000 0.000) 0.613 17.317 ( 0.474 0.000 0.000) 0.474 17.415 ( -4.113 0.000 0.000) 4.113 ======================= Grid point 6 (7/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.997 ( -2.598 0.000 0.000) 2.598 1.997 ( 2.598 0.000 0.000) 2.598 2.088 ( -3.873 0.000 0.000) 3.873 2.088 ( 3.873 0.000 0.000) 3.873 2.515 ( -4.375 0.000 0.000) 4.375 2.515 ( 4.375 0.000 0.000) 4.375 2.547 ( -13.059 0.000 0.000) 13.059 2.547 ( 13.059 0.000 0.000) 13.059 2.850 ( -0.607 0.000 0.000) 0.607 2.850 ( 0.607 0.000 0.000) 0.607 3.456 ( -2.442 0.000 0.000) 2.442 3.456 ( 2.442 0.000 0.000) 2.442 3.517 ( -0.443 0.000 0.000) 0.443 3.517 ( 0.443 0.000 0.000) 0.443 3.983 ( -2.780 0.000 0.000) 2.780 3.983 ( 2.780 0.000 0.000) 2.780 4.421 ( -6.411 0.000 0.000) 6.411 4.421 ( 6.411 0.000 0.000) 6.411 4.522 ( -2.628 0.000 0.000) 2.628 4.522 ( 2.628 0.000 0.000) 2.628 4.953 ( -3.370 0.000 0.000) 3.370 4.953 ( 3.370 0.000 0.000) 3.370 5.354 ( -7.704 0.000 0.000) 7.704 5.354 ( 7.704 0.000 0.000) 7.704 5.359 ( -4.245 0.000 0.000) 4.245 5.359 ( 4.245 0.000 0.000) 4.245 6.642 ( -0.857 0.000 0.000) 0.857 6.642 ( 0.857 0.000 0.000) 0.857 7.307 ( -2.766 0.000 0.000) 2.766 7.307 ( 2.766 0.000 0.000) 2.766 7.856 ( -0.018 0.000 0.000) 0.018 7.856 ( 0.018 0.000 0.000) 0.018 8.936 ( -9.831 0.000 0.000) 9.831 8.936 ( 9.831 0.000 0.000) 9.831 9.870 ( -6.685 0.000 0.000) 6.685 9.870 ( 6.685 0.000 0.000) 6.685 14.931 ( -7.539 0.000 0.000) 7.539 14.931 ( 7.539 0.000 0.000) 7.539 15.913 ( -0.062 0.000 0.000) 0.062 15.913 ( 0.062 0.000 0.000) 0.062 17.346 ( -2.563 0.000 0.000) 2.563 17.346 ( 2.563 0.000 0.000) 2.563 ======================= Grid point 14 (8/56) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 13.333 13.333 0.000) 18.856 0.616 ( 16.650 16.650 0.000) 23.546 1.303 ( 6.739 6.739 0.000) 9.530 1.381 ( 29.896 29.896 0.000) 42.280 1.637 ( 16.352 16.352 0.000) 23.125 1.861 ( 2.281 2.281 0.000) 3.226 1.945 ( -0.880 -0.880 0.000) 1.244 2.022 ( 2.073 2.073 0.000) 2.932 2.057 ( 3.508 3.508 0.000) 4.961 2.725 ( 3.335 3.335 0.000) 4.716 2.888 ( 4.749 4.749 0.000) 6.716 2.950 ( -0.300 -0.300 0.000) 0.424 3.477 ( 5.053 5.053 0.000) 7.146 3.493 ( -3.743 -3.743 0.000) 5.294 3.691 ( 12.733 12.733 0.000) 18.007 3.830 ( 0.266 0.266 0.000) 0.376 4.210 ( -2.963 -2.963 0.000) 4.190 4.438 ( 4.590 4.590 0.000) 6.491 4.496 ( -5.217 -5.217 0.000) 7.378 4.602 ( -8.279 -8.279 0.000) 11.708 4.649 ( 5.326 5.326 0.000) 7.532 4.716 ( 2.466 2.466 0.000) 3.488 4.959 ( 1.016 1.016 0.000) 1.437 4.991 ( -2.549 -2.549 0.000) 3.605 5.152 ( 4.981 4.981 0.000) 7.044 5.160 ( 5.447 5.447 0.000) 7.703 5.327 ( 10.737 10.737 0.000) 15.184 5.369 ( 13.529 13.529 0.000) 19.133 6.301 ( 5.634 5.634 0.000) 7.967 6.365 ( 6.719 6.719 0.000) 9.503 7.183 ( -4.529 -4.529 0.000) 6.405 7.188 ( -4.420 -4.420 0.000) 6.250 7.980 ( 27.130 27.130 0.000) 38.368 9.420 ( -4.254 -4.254 0.000) 6.016 10.116 ( 2.112 2.112 0.000) 2.987 10.997 ( -15.585 -15.585 0.000) 22.041 15.603 ( -8.082 -8.082 0.000) 11.430 15.619 ( -10.246 -10.246 0.000) 14.490 15.628 ( -10.253 -10.253 0.000) 14.499 16.119 ( -7.790 -7.790 0.000) 11.017 17.284 ( 15.427 15.427 0.000) 21.817 17.414 ( 10.344 10.344 0.000) 14.628 ======================= Grid point 15 (9/56) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 26.967 -6.697 0.000) 27.786 0.991 ( 20.502 11.025 0.000) 23.278 1.553 ( 16.466 -1.217 0.000) 16.511 1.726 ( 3.753 3.645 0.000) 5.232 1.911 ( 10.087 9.867 0.000) 14.110 1.951 ( 6.308 -0.647 0.000) 6.341 2.082 ( 4.276 1.178 0.000) 4.435 2.173 ( 8.228 1.764 0.000) 8.415 2.184 ( 26.392 20.592 0.000) 33.475 2.743 ( -2.083 -2.723 0.000) 3.428 3.042 ( 8.327 -10.957 0.000) 13.762 3.049 ( 10.771 4.469 0.000) 11.661 3.391 ( -5.932 -0.798 0.000) 5.985 3.565 ( 4.265 8.170 0.000) 9.216 3.894 ( 6.154 4.144 0.000) 7.420 3.970 ( 8.819 4.628 0.000) 9.959 4.163 ( 2.049 -1.625 0.000) 2.615 4.363 ( -7.389 -7.143 0.000) 10.277 4.489 ( -1.533 -3.112 0.000) 3.469 4.528 ( 3.491 2.666 0.000) 4.393 4.718 ( 1.171 7.531 0.000) 7.621 4.868 ( 11.653 5.262 0.000) 12.786 4.899 ( -4.513 0.790 0.000) 4.582 4.995 ( 0.906 -1.191 0.000) 1.496 5.262 ( 7.702 -2.116 0.000) 7.988 5.280 ( 6.670 9.829 0.000) 11.879 5.587 ( 14.472 7.366 0.000) 16.239 5.605 ( 10.416 21.294 0.000) 23.705 6.492 ( 12.692 2.041 0.000) 12.855 6.576 ( 14.211 3.560 0.000) 14.650 7.186 ( 3.574 -16.036 0.000) 16.430 7.194 ( 4.482 -16.921 0.000) 17.504 8.496 ( 22.226 19.287 0.000) 29.427 9.331 ( -3.110 0.282 0.000) 3.123 10.101 ( -3.711 5.825 0.000) 6.907 10.609 ( -21.639 -10.154 0.000) 23.903 15.246 ( -18.044 -3.917 0.000) 18.464 15.465 ( -6.844 -25.879 0.000) 26.769 15.602 ( -0.834 -19.927 0.000) 19.944 15.928 ( -10.485 -4.866 0.000) 11.559 17.554 ( 4.634 19.457 0.000) 20.001 17.568 ( 11.637 16.284 0.000) 20.015 ======================= Grid point 16 (10/56) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 20.857 7.101 0.000) 22.032 1.475 ( 20.895 -5.924 0.000) 21.718 1.775 ( 3.446 1.955 0.000) 3.962 1.860 ( 12.389 -2.098 0.000) 12.565 2.051 ( 5.211 4.877 0.000) 7.138 2.119 ( 11.074 -2.974 0.000) 11.466 2.213 ( 9.593 -0.719 0.000) 9.620 2.344 ( 8.280 1.260 0.000) 8.375 2.667 ( -2.847 -2.578 0.000) 3.841 2.719 ( 23.151 13.673 0.000) 26.887 3.191 ( 0.462 -6.763 0.000) 6.779 3.253 ( 8.298 0.369 0.000) 8.307 3.314 ( 3.750 -6.545 0.000) 7.543 3.632 ( 1.507 7.252 0.000) 7.407 3.993 ( 0.993 4.227 0.000) 4.342 4.035 ( 6.915 5.188 0.000) 8.645 4.213 ( -7.675 -4.505 0.000) 8.900 4.291 ( 5.328 -0.456 0.000) 5.348 4.560 ( -0.187 2.492 0.000) 2.499 4.566 ( 7.284 -2.736 0.000) 7.781 4.771 ( 4.683 4.456 0.000) 6.464 4.814 ( -3.524 1.467 0.000) 3.818 5.019 ( 1.913 0.001 0.000) 1.913 5.033 ( 4.751 4.992 0.000) 6.891 5.405 ( 5.456 12.608 0.000) 13.738 5.473 ( 11.156 -2.085 0.000) 11.350 5.828 ( 13.925 14.177 0.000) 19.872 5.890 ( 16.343 1.187 0.000) 16.386 6.758 ( 13.540 1.558 0.000) 13.629 6.883 ( 15.586 2.330 0.000) 15.759 7.307 ( 8.162 -20.997 0.000) 22.528 7.324 ( 7.969 -20.566 0.000) 22.056 8.752 ( 3.122 1.884 0.000) 3.646 9.388 ( 9.866 12.744 0.000) 16.117 9.910 ( -17.351 -1.967 0.000) 17.462 10.269 ( -9.963 2.885 0.000) 10.372 14.936 ( -13.113 -9.043 0.000) 15.928 15.308 ( -9.580 -33.113 0.000) 34.471 15.583 ( -0.989 -22.240 0.000) 22.262 15.745 ( -7.480 -5.669 0.000) 9.385 17.614 ( 1.693 22.431 0.000) 22.495 17.720 ( 3.876 17.763 0.000) 18.181 ======================= Grid point 17 (11/56) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 10.195 -1.313 0.000) 10.280 1.800 ( 18.975 4.310 0.000) 19.459 1.881 ( 6.835 3.558 0.000) 7.706 2.007 ( 3.427 -0.349 0.000) 3.444 2.148 ( 4.874 3.031 0.000) 5.740 2.394 ( 5.929 -2.895 0.000) 6.598 2.395 ( 16.171 -4.988 0.000) 16.923 2.539 ( 12.826 2.690 0.000) 13.105 2.594 ( -3.086 -3.450 0.000) 4.629 3.010 ( -4.284 0.007 0.000) 4.284 3.151 ( 7.895 -0.088 0.000) 7.895 3.347 ( 1.602 -3.000 0.000) 3.401 3.516 ( 12.005 -2.793 0.000) 12.326 3.613 ( -2.473 3.242 0.000) 4.078 4.063 ( -5.584 -1.011 0.000) 5.674 4.073 ( 5.077 8.517 0.000) 9.915 4.146 ( 2.992 3.603 0.000) 4.684 4.374 ( 3.277 -3.719 0.000) 4.957 4.551 ( 0.033 4.618 0.000) 4.618 4.646 ( 0.351 -2.102 0.000) 2.132 4.795 ( 1.710 2.051 0.000) 2.670 4.879 ( 5.328 -1.102 0.000) 5.441 5.086 ( 4.984 0.403 0.000) 5.001 5.100 ( 3.088 1.029 0.000) 3.255 5.481 ( 2.239 12.015 0.000) 12.221 5.610 ( 2.769 6.718 0.000) 7.266 6.158 ( 17.547 0.323 0.000) 17.550 6.215 ( 15.767 -4.444 0.000) 16.382 7.009 ( 11.720 1.115 0.000) 11.773 7.151 ( 11.118 1.075 0.000) 11.170 7.482 ( 8.681 -19.343 0.000) 21.202 7.485 ( 7.812 -19.644 0.000) 21.141 8.731 ( -2.182 -5.998 0.000) 6.382 9.507 ( -20.898 -6.101 0.000) 21.770 9.635 ( 12.856 15.859 0.000) 20.415 10.158 ( -3.555 9.396 0.000) 10.046 14.737 ( -6.902 -14.838 0.000) 16.365 15.094 ( -11.580 -32.529 0.000) 34.529 15.565 ( -0.845 -24.198 0.000) 24.213 15.636 ( -3.837 -12.351 0.000) 12.934 17.629 ( 0.134 23.280 0.000) 23.281 17.739 ( -1.265 19.518 0.000) 19.559 ======================= Grid point 18 (12/56) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 5.614 0.291 0.000) 5.621 2.014 ( 6.423 3.731 0.000) 7.428 2.032 ( -0.054 0.456 0.000) 0.459 2.102 ( 7.890 2.451 0.000) 8.262 2.269 ( 10.300 1.921 0.000) 10.478 2.467 ( 2.476 -1.546 0.000) 2.919 2.545 ( -2.012 -2.063 0.000) 2.882 2.702 ( 13.490 -2.383 0.000) 13.699 2.781 ( 9.847 2.840 0.000) 10.249 2.811 ( -12.410 -1.217 0.000) 12.470 3.276 ( 2.774 -6.887 0.000) 7.425 3.344 ( -1.453 -5.304 0.000) 5.500 3.571 ( -0.877 1.792 0.000) 1.995 3.666 ( 0.646 2.055 0.000) 2.154 4.033 ( 3.841 8.552 0.000) 9.375 4.134 ( 0.939 10.025 0.000) 10.069 4.196 ( 3.035 -4.783 0.000) 5.665 4.388 ( -2.293 -7.472 0.000) 7.816 4.567 ( 1.383 5.891 0.000) 6.051 4.634 ( -1.304 1.975 0.000) 2.366 4.857 ( 4.306 -0.249 0.000) 4.314 4.950 ( 1.424 -2.176 0.000) 2.600 5.174 ( 4.274 -3.889 0.000) 5.779 5.194 ( 4.994 -0.927 0.000) 5.080 5.504 ( 0.652 10.721 0.000) 10.741 5.607 ( -2.485 10.106 0.000) 10.407 6.448 ( 10.721 -6.563 0.000) 12.571 6.471 ( 9.281 -8.055 0.000) 12.289 7.212 ( 8.537 1.429 0.000) 8.656 7.311 ( 4.763 1.191 0.000) 4.910 7.612 ( 4.723 -17.602 0.000) 18.225 7.617 ( 4.614 -16.733 0.000) 17.358 8.732 ( 3.118 -7.802 0.000) 8.402 9.132 ( -16.586 -6.907 0.000) 17.967 9.857 ( 9.389 13.921 0.000) 16.792 10.092 ( -3.531 10.876 0.000) 11.434 14.666 ( -0.382 -20.764 0.000) 20.767 14.876 ( -9.966 -29.787 0.000) 31.410 15.553 ( -0.280 -24.709 0.000) 24.711 15.581 ( -1.928 -18.859 0.000) 18.957 17.631 ( 0.296 23.247 0.000) 23.249 17.695 ( -2.696 21.225 0.000) 21.396 ======================= Grid point 19 (13/56) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -2.569 0.700 0.000) 2.662 2.005 ( 2.569 0.700 0.000) 2.662 2.119 ( -3.479 2.714 0.000) 4.412 2.119 ( 3.479 2.714 0.000) 4.412 2.507 ( -2.138 -0.926 0.000) 2.330 2.507 ( 2.138 -0.926 0.000) 2.330 2.543 ( -14.318 -0.086 0.000) 14.319 2.543 ( 14.318 -0.086 0.000) 14.319 2.870 ( -2.069 1.804 0.000) 2.745 2.870 ( 2.069 1.804 0.000) 2.745 3.305 ( -1.641 -8.477 0.000) 8.634 3.305 ( 1.641 -8.477 0.000) 8.634 3.605 ( -3.992 2.770 0.000) 4.858 3.605 ( 3.992 2.770 0.000) 4.858 4.117 ( -2.662 11.464 0.000) 11.769 4.117 ( 2.662 11.464 0.000) 11.769 4.296 ( -6.262 -8.453 0.000) 10.520 4.296 ( 6.262 -8.453 0.000) 10.520 4.600 ( -1.831 4.349 0.000) 4.719 4.600 ( 1.831 4.349 0.000) 4.719 4.934 ( -2.783 -1.653 0.000) 3.237 4.934 ( 2.783 -1.653 0.000) 3.237 5.238 ( -1.108 -4.673 0.000) 4.803 5.238 ( 1.108 -4.673 0.000) 4.803 5.540 ( -3.334 11.446 0.000) 11.922 5.540 ( 3.334 11.446 0.000) 11.922 6.560 ( -0.509 -9.078 0.000) 9.092 6.560 ( 0.510 -9.078 0.000) 9.092 7.329 ( -2.866 2.020 0.000) 3.507 7.329 ( 2.866 2.020 0.000) 3.507 7.661 ( -0.131 -16.514 0.000) 16.515 7.661 ( 0.131 -16.514 0.000) 16.515 8.865 ( -10.312 -7.704 0.000) 12.872 8.865 ( 10.312 -7.704 0.000) 12.872 10.004 ( -5.724 12.078 0.000) 13.366 10.004 ( 5.724 12.078 0.000) 13.366 14.719 ( -5.614 -25.954 0.000) 26.554 14.719 ( 5.614 -25.954 0.000) 26.554 15.556 ( -0.680 -23.013 0.000) 23.023 15.556 ( 0.680 -23.013 0.000) 23.023 17.649 ( -1.690 22.541 0.000) 22.604 17.649 ( 1.690 22.541 0.000) 22.604 ======================= Grid point 28 (14/56) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 13.331 13.331 0.000) 18.853 1.268 ( 16.044 16.044 0.000) 22.689 1.636 ( 9.255 9.255 0.000) 13.089 1.772 ( 2.029 2.029 0.000) 2.869 1.945 ( 1.134 1.134 0.000) 1.603 2.067 ( 5.480 5.480 0.000) 7.750 2.116 ( 2.607 2.607 0.000) 3.688 2.243 ( 5.516 5.516 0.000) 7.801 2.632 ( 19.852 19.852 0.000) 28.076 2.707 ( 0.426 0.426 0.000) 0.602 2.886 ( -2.590 -2.590 0.000) 3.663 3.176 ( 7.237 7.237 0.000) 10.234 3.323 ( -5.495 -5.495 0.000) 7.771 3.714 ( 6.417 6.417 0.000) 9.075 4.029 ( 8.314 8.314 0.000) 11.758 4.031 ( -1.181 -1.181 0.000) 1.670 4.204 ( 6.659 6.659 0.000) 9.418 4.240 ( -5.027 -5.027 0.000) 7.110 4.461 ( 1.810 1.810 0.000) 2.560 4.577 ( 1.981 1.981 0.000) 2.801 4.867 ( -2.793 -2.793 0.000) 3.950 4.912 ( 6.154 6.154 0.000) 8.703 4.987 ( 10.788 10.788 0.000) 15.256 5.009 ( 1.676 1.676 0.000) 2.370 5.211 ( -1.233 -1.233 0.000) 1.743 5.468 ( 9.108 9.108 0.000) 12.881 5.797 ( 11.821 11.821 0.000) 16.717 6.000 ( 15.350 15.350 0.000) 21.708 6.569 ( 6.780 6.780 0.000) 9.589 6.690 ( 8.242 8.242 0.000) 11.657 6.937 ( -6.949 -6.949 0.000) 9.827 6.948 ( -6.508 -6.508 0.000) 9.203 8.747 ( 3.512 3.512 0.000) 4.967 9.431 ( 11.292 11.292 0.000) 15.969 10.081 ( -11.180 -11.180 0.000) 15.811 10.424 ( -4.918 -4.918 0.000) 6.956 14.989 ( -21.952 -21.952 0.000) 31.045 14.998 ( -21.958 -21.958 0.000) 31.053 15.323 ( -5.635 -5.635 0.000) 7.970 15.791 ( -8.221 -8.221 0.000) 11.627 17.860 ( 10.924 10.924 0.000) 15.449 17.873 ( 12.867 12.867 0.000) 18.196 ======================= Grid point 29 (15/56) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 20.420 1.699 0.000) 20.491 1.598 ( 17.001 12.119 0.000) 20.878 1.831 ( 4.565 3.611 0.000) 5.821 1.857 ( 10.680 1.813 0.000) 10.833 2.030 ( 7.795 -7.164 0.000) 10.588 2.139 ( 3.097 3.953 0.000) 5.022 2.214 ( 7.209 1.098 0.000) 7.292 2.378 ( 8.105 2.597 0.000) 8.511 2.609 ( -4.801 -0.267 0.000) 4.808 2.934 ( 7.822 -4.668 0.000) 9.109 3.048 ( 11.654 4.456 0.000) 12.477 3.214 ( -1.897 -2.908 0.000) 3.472 3.287 ( 3.364 2.304 0.000) 4.077 3.777 ( -1.584 7.962 0.000) 8.118 4.047 ( 5.686 -0.852 0.000) 5.749 4.117 ( -0.954 0.780 0.000) 1.233 4.228 ( 4.535 7.758 0.000) 8.986 4.280 ( 0.752 -1.576 0.000) 1.746 4.568 ( 6.445 4.355 0.000) 7.778 4.607 ( 1.273 1.869 0.000) 2.261 4.828 ( -0.746 0.668 0.000) 1.001 4.951 ( 0.264 10.946 0.000) 10.950 5.046 ( 2.287 1.894 0.000) 2.969 5.091 ( -0.892 1.974 0.000) 2.167 5.391 ( 16.751 -4.909 0.000) 17.456 5.650 ( 8.994 8.894 0.000) 12.649 5.973 ( 5.751 9.413 0.000) 11.031 6.164 ( 2.852 17.883 0.000) 18.109 6.781 ( 13.605 -3.568 0.000) 14.065 6.881 ( 8.990 -16.630 0.000) 18.905 6.927 ( 4.853 -12.419 0.000) 13.333 6.969 ( 9.680 3.439 0.000) 10.273 8.690 ( -6.510 -7.084 0.000) 9.621 9.712 ( 14.900 17.775 0.000) 23.194 9.728 ( -21.383 -15.012 0.000) 26.127 10.390 ( -0.653 7.150 0.000) 7.180 14.546 ( -21.872 -29.916 0.000) 37.059 14.589 ( -18.945 -37.157 0.000) 41.708 15.260 ( -2.029 -8.623 0.000) 8.859 15.626 ( -8.149 -6.548 0.000) 10.454 18.000 ( 3.922 15.118 0.000) 15.618 18.050 ( 5.160 13.895 0.000) 14.822 ======================= Grid point 30 (16/56) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 12.636 -0.554 0.000) 12.649 1.925 ( 15.698 8.134 0.000) 17.680 1.954 ( 7.184 3.234 0.000) 7.878 1.997 ( 3.834 -0.984 0.000) 3.958 2.204 ( 3.339 1.801 0.000) 3.794 2.267 ( 16.057 -9.552 0.000) 18.684 2.362 ( 6.354 0.956 0.000) 6.425 2.540 ( -1.781 0.030 0.000) 1.781 2.591 ( 13.579 2.462 0.000) 13.800 2.978 ( -8.803 -3.125 0.000) 9.341 3.097 ( 6.771 -6.599 0.000) 9.454 3.305 ( -1.264 -1.414 0.000) 1.896 3.390 ( 10.609 -5.208 0.000) 11.818 3.694 ( -5.046 5.433 0.000) 7.415 4.112 ( 1.159 4.726 0.000) 4.866 4.207 ( 6.460 2.281 0.000) 6.851 4.268 ( 0.385 -6.206 0.000) 6.218 4.275 ( -0.558 8.129 0.000) 8.149 4.644 ( 2.712 4.136 0.000) 4.946 4.652 ( 1.877 3.321 0.000) 3.815 4.826 ( 0.297 1.324 0.000) 1.357 4.954 ( -0.053 6.780 0.000) 6.780 5.073 ( -0.167 -2.566 0.000) 2.571 5.109 ( 3.822 1.255 0.000) 4.022 5.683 ( 11.274 -1.757 0.000) 11.410 5.781 ( 3.443 16.036 0.000) 16.401 6.075 ( 5.806 -8.489 0.000) 10.284 6.193 ( 1.314 4.626 0.000) 4.808 7.043 ( 11.936 0.306 0.000) 11.940 7.060 ( 9.842 -15.497 0.000) 18.358 7.086 ( 10.360 -15.386 0.000) 18.549 7.223 ( 12.694 1.220 0.000) 12.753 8.560 ( -5.517 -10.874 0.000) 12.194 9.301 ( -21.142 -14.298 0.000) 25.523 9.974 ( 11.357 16.961 0.000) 20.412 10.371 ( -1.297 10.827 0.000) 10.904 14.167 ( -16.161 -40.976 0.000) 44.048 14.242 ( -15.894 -48.508 0.000) 51.045 15.233 ( -0.607 -8.625 0.000) 8.646 15.479 ( -6.750 -6.072 0.000) 9.079 18.038 ( 0.488 16.449 0.000) 16.456 18.094 ( -0.077 14.668 0.000) 14.669 ======================= Grid point 31 (17/56) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 6.288 0.263 0.000) 6.294 2.035 ( 0.481 -0.644 0.000) 0.804 2.082 ( 5.466 1.531 0.000) 5.677 2.159 ( 4.942 2.687 0.000) 5.626 2.308 ( 9.896 1.595 0.000) 10.024 2.455 ( 3.352 1.548 0.000) 3.692 2.496 ( 1.342 -2.497 0.000) 2.834 2.644 ( 15.958 -2.862 0.000) 16.213 2.779 ( -10.992 -1.938 0.000) 11.161 2.850 ( 10.697 3.761 0.000) 11.339 3.178 ( 0.877 -3.823 0.000) 3.922 3.239 ( -5.322 -5.130 0.000) 7.392 3.556 ( 6.161 -9.544 0.000) 11.360 3.621 ( -1.653 3.596 0.000) 3.958 4.119 ( -1.696 0.031 0.000) 1.696 4.171 ( -4.239 -8.724 0.000) 9.700 4.279 ( 3.322 10.186 0.000) 10.714 4.387 ( 4.924 8.166 0.000) 9.536 4.644 ( -1.343 -0.553 0.000) 1.452 4.691 ( 1.027 6.234 0.000) 6.318 4.853 ( 2.247 -0.186 0.000) 2.255 4.932 ( -1.971 -0.481 0.000) 2.029 5.105 ( 3.179 -2.386 0.000) 3.975 5.171 ( 1.832 -1.264 0.000) 2.226 5.806 ( 0.296 19.468 0.000) 19.471 5.814 ( 2.391 8.018 0.000) 8.367 6.191 ( 5.049 -20.690 0.000) 21.297 6.231 ( 2.170 -12.915 0.000) 13.096 7.243 ( 7.716 -10.610 0.000) 13.119 7.249 ( 8.602 0.324 0.000) 8.608 7.277 ( 8.024 -11.546 0.000) 14.060 7.404 ( 4.851 0.304 0.000) 4.860 8.512 ( 1.482 -13.981 0.000) 14.059 8.916 ( -17.387 -14.539 0.000) 22.665 10.158 ( 7.419 15.187 0.000) 16.902 10.336 ( -2.363 12.484 0.000) 12.706 13.925 ( -8.006 -50.601 0.000) 51.230 13.980 ( -10.175 -55.053 0.000) 55.985 15.239 ( 1.177 -7.921 0.000) 8.008 15.362 ( -5.033 -6.404 0.000) 8.145 18.037 ( -0.131 16.358 0.000) 16.359 18.071 ( -1.679 15.267 0.000) 15.359 ======================= Grid point 32 (18/56) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -2.391 0.296 0.000) 2.409 2.018 ( 2.391 0.296 0.000) 2.409 2.163 ( -2.556 0.410 0.000) 2.589 2.163 ( 2.556 0.410 0.000) 2.589 2.495 ( -1.216 0.696 0.000) 1.401 2.495 ( 1.216 0.696 0.000) 1.401 2.549 ( -12.145 0.570 0.000) 12.158 2.549 ( 12.145 0.570 0.000) 12.158 2.909 ( -7.421 1.553 0.000) 7.582 2.909 ( 7.421 1.553 0.000) 7.582 3.162 ( -0.184 -5.719 0.000) 5.722 3.162 ( 0.184 -5.719 0.000) 5.722 3.617 ( -0.259 -1.106 0.000) 1.136 3.617 ( 0.259 -1.106 0.000) 1.136 4.104 ( -1.612 -8.209 0.000) 8.366 4.104 ( 1.612 -8.209 0.000) 8.366 4.377 ( -4.794 10.947 0.000) 11.951 4.377 ( 4.794 10.947 0.000) 11.951 4.667 ( -2.844 2.474 0.000) 3.769 4.667 ( 2.844 2.474 0.000) 3.769 4.894 ( -1.836 -2.374 0.000) 3.002 4.894 ( 1.836 -2.374 0.000) 3.002 5.166 ( -2.212 -2.660 0.000) 3.460 5.166 ( 2.212 -2.660 0.000) 3.460 5.818 ( -0.854 16.217 0.000) 16.239 5.818 ( 0.854 16.217 0.000) 16.239 6.250 ( -0.791 -21.746 0.000) 21.761 6.250 ( 0.791 -21.746 0.000) 21.761 7.330 ( -0.551 -8.568 0.000) 8.586 7.330 ( 0.551 -8.568 0.000) 8.586 7.406 ( -4.195 -0.355 0.000) 4.210 7.406 ( 4.195 -0.355 0.000) 4.210 8.634 ( -10.710 -15.155 0.000) 18.557 8.634 ( 10.710 -15.155 0.000) 18.557 10.272 ( -4.316 13.692 0.000) 14.356 10.272 ( 4.316 13.692 0.000) 14.356 13.861 ( -1.546 -55.831 0.000) 55.852 13.861 ( 1.546 -55.831 0.000) 55.852 15.281 ( -3.151 -7.095 0.000) 7.764 15.281 ( 3.151 -7.095 0.000) 7.764 18.044 ( -0.901 15.833 0.000) 15.858 18.044 ( 0.901 15.833 0.000) 15.858 ======================= Grid point 42 (19/56) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 10.277 10.277 0.000) 14.533 1.855 ( 13.397 13.397 0.000) 18.946 1.897 ( -2.299 -2.299 0.000) 3.252 1.910 ( 4.262 4.262 0.000) 6.027 1.912 ( 2.912 2.912 0.000) 4.118 2.198 ( 1.613 1.613 0.000) 2.281 2.290 ( 7.573 7.573 0.000) 10.710 2.458 ( 5.804 5.804 0.000) 8.208 2.640 ( 0.704 0.704 0.000) 0.995 2.833 ( 0.806 0.806 0.000) 1.139 3.044 ( -5.798 -5.798 0.000) 8.200 3.278 ( 5.762 5.762 0.000) 8.149 3.314 ( -0.103 -0.103 0.000) 0.146 3.963 ( 6.182 6.182 0.000) 8.742 3.965 ( -1.598 -1.598 0.000) 2.260 4.149 ( 2.867 2.867 0.000) 4.054 4.212 ( -4.834 -4.834 0.000) 6.837 4.388 ( 6.376 6.376 0.000) 9.016 4.629 ( 0.886 0.886 0.000) 1.253 4.681 ( 4.807 4.807 0.000) 6.798 4.859 ( 1.872 1.872 0.000) 2.648 5.044 ( -1.037 -1.037 0.000) 1.467 5.077 ( 1.459 1.459 0.000) 2.064 5.138 ( -0.358 -0.358 0.000) 0.506 5.382 ( 6.044 6.044 0.000) 8.548 5.724 ( 0.598 0.598 0.000) 0.845 6.219 ( 9.964 9.964 0.000) 14.091 6.493 ( 9.898 9.898 0.000) 13.999 6.560 ( -4.199 -4.199 0.000) 5.938 6.651 ( -2.075 -2.075 0.000) 2.935 6.960 ( 7.037 7.037 0.000) 9.951 7.105 ( 8.745 8.745 0.000) 12.367 8.514 ( -10.040 -10.040 0.000) 14.199 9.374 ( -19.957 -19.957 0.000) 28.224 10.034 ( 14.327 14.327 0.000) 20.261 10.503 ( 4.065 4.065 0.000) 5.748 13.887 ( -33.573 -33.573 0.000) 47.480 13.895 ( -33.599 -33.599 0.000) 47.516 15.165 ( -2.495 -2.495 0.000) 3.528 15.493 ( -6.783 -6.783 0.000) 9.593 18.203 ( 6.017 6.017 0.000) 8.509 18.243 ( 5.775 5.775 0.000) 8.167 ======================= Grid point 43 (20/56) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 7.556 -6.078 0.000) 9.697 1.957 ( 1.827 -2.672 0.000) 3.237 1.982 ( 3.783 -0.026 0.000) 3.783 2.076 ( 17.561 -3.791 0.000) 17.965 2.108 ( 11.495 9.633 0.000) 14.998 2.216 ( 0.868 -0.066 0.000) 0.871 2.454 ( 6.692 7.991 0.000) 10.423 2.621 ( -0.817 6.960 0.000) 7.008 2.639 ( 13.135 2.541 0.000) 13.379 2.899 ( -6.667 -4.275 0.000) 7.920 2.962 ( 7.642 -5.190 0.000) 9.238 3.273 ( -4.187 -2.430 0.000) 4.841 3.353 ( 2.413 0.021 0.000) 2.414 3.828 ( -6.662 7.620 0.000) 10.122 4.100 ( -6.433 -8.505 0.000) 10.664 4.199 ( 0.494 3.219 0.000) 3.257 4.202 ( 12.853 -3.188 0.000) 13.243 4.431 ( -0.970 7.325 0.000) 7.389 4.682 ( 4.555 -0.754 0.000) 4.617 4.735 ( 0.274 3.374 0.000) 3.385 4.855 ( -1.850 1.549 0.000) 2.413 5.000 ( -2.978 -1.382 0.000) 3.283 5.097 ( -2.003 3.383 0.000) 3.932 5.117 ( 2.360 -0.397 0.000) 2.393 5.518 ( 5.746 -12.985 0.000) 14.200 5.719 ( -0.678 -15.826 0.000) 15.840 6.259 ( -1.879 21.034 0.000) 21.117 6.382 ( -5.286 13.811 0.000) 14.788 6.830 ( 14.759 -6.773 0.000) 16.239 6.840 ( 15.510 -6.447 0.000) 16.797 7.125 ( 9.256 4.769 0.000) 10.412 7.294 ( 9.830 4.934 0.000) 10.999 8.322 ( -8.727 -12.787 0.000) 15.482 8.969 ( -20.522 -18.690 0.000) 27.757 10.271 ( 9.736 12.826 0.000) 16.102 10.552 ( 1.098 7.214 0.000) 7.297 13.282 ( -27.536 -45.960 0.000) 53.578 13.284 ( -26.919 -47.285 0.000) 54.411 15.138 ( -0.448 -2.534 0.000) 2.573 15.366 ( -5.940 -5.413 0.000) 8.037 18.263 ( 0.814 6.787 0.000) 6.835 18.296 ( 0.265 5.990 0.000) 5.996 ======================= Grid point 44 (21/56) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 8.951 -7.961 0.000) 11.979 1.991 ( 1.613 -3.818 0.000) 4.145 2.036 ( 1.853 -3.583 0.000) 4.034 2.169 ( -2.501 -2.039 0.000) 3.226 2.362 ( 10.849 4.380 0.000) 11.700 2.442 ( 15.028 -2.793 0.000) 15.285 2.544 ( 2.781 6.994 0.000) 7.526 2.652 ( 5.823 4.582 0.000) 7.409 2.741 ( -8.321 -1.791 0.000) 8.511 2.913 ( 12.493 2.292 0.000) 12.702 3.104 ( 4.274 -3.584 0.000) 5.578 3.143 ( -9.018 -4.683 0.000) 10.162 3.420 ( 5.738 -2.972 0.000) 6.462 3.716 ( -5.173 5.622 0.000) 7.640 3.976 ( -4.894 -10.097 0.000) 11.220 4.118 ( -7.727 -0.727 0.000) 7.761 4.444 ( 2.837 6.719 0.000) 7.293 4.459 ( 12.879 -1.894 0.000) 13.017 4.661 ( -6.662 2.848 0.000) 7.246 4.769 ( 3.321 0.205 0.000) 3.328 4.844 ( 0.395 -0.739 0.000) 0.838 4.902 ( -6.979 -1.536 0.000) 7.146 5.096 ( 1.697 0.752 0.000) 1.856 5.148 ( 0.456 -1.101 0.000) 1.192 5.604 ( 3.375 -24.539 0.000) 24.770 5.699 ( -1.438 -27.045 0.000) 27.083 6.238 ( 0.086 23.171 0.000) 23.171 6.306 ( -2.880 17.334 0.000) 17.572 7.088 ( 9.916 -4.497 0.000) 10.888 7.095 ( 9.528 -4.956 0.000) 10.740 7.310 ( 9.060 3.049 0.000) 9.560 7.454 ( 5.020 3.288 0.000) 6.001 8.208 ( -1.543 -16.165 0.000) 16.239 8.587 ( -17.697 -18.121 0.000) 25.329 10.424 ( 5.937 11.403 0.000) 12.856 10.552 ( -1.038 9.037 0.000) 9.097 12.847 ( -15.644 -55.800 0.000) 57.951 12.855 ( -15.764 -56.865 0.000) 59.010 15.146 ( 1.253 -2.733 0.000) 3.006 15.262 ( -4.567 -4.246 0.000) 6.236 18.261 ( -0.515 6.626 0.000) 6.646 18.279 ( -1.381 6.063 0.000) 6.219 ======================= Grid point 45 (22/56) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( -1.107 -1.686 0.000) 2.017 2.006 ( 1.107 -1.686 0.000) 2.017 2.090 ( -4.744 -7.942 0.000) 9.251 2.090 ( 4.744 -7.942 0.000) 9.251 2.561 ( -6.042 3.748 0.000) 7.110 2.561 ( 6.042 3.748 0.000) 7.110 2.566 ( -2.513 3.088 0.000) 3.981 2.566 ( 2.513 3.088 0.000) 3.981 2.899 ( -14.063 -2.783 0.000) 14.336 2.899 ( 14.063 -2.783 0.000) 14.336 3.099 ( -4.527 -0.637 0.000) 4.571 3.099 ( 4.527 -0.637 0.000) 4.571 3.580 ( -8.850 -2.243 0.000) 9.130 3.580 ( 8.850 -2.243 0.000) 9.130 3.973 ( -4.974 -4.792 0.000) 6.907 3.973 ( 4.974 -4.792 0.000) 6.907 4.530 ( -5.777 4.486 0.000) 7.314 4.530 ( 5.777 4.486 0.000) 7.314 4.696 ( -10.598 0.470 0.000) 10.608 4.696 ( 10.598 0.470 0.000) 10.608 4.841 ( -0.872 -2.949 0.000) 3.075 4.841 ( 0.872 -2.949 0.000) 3.075 5.135 ( -1.636 -0.613 0.000) 1.747 5.135 ( 1.636 -0.613 0.000) 1.747 5.661 ( -2.465 -29.500 0.000) 29.603 5.661 ( 2.465 -29.500 0.000) 29.603 6.259 ( -1.842 21.135 0.000) 21.215 6.259 ( 1.842 21.135 0.000) 21.215 7.191 ( -0.164 -4.094 0.000) 4.097 7.191 ( 0.164 -4.094 0.000) 4.097 7.455 ( -4.653 2.888 0.000) 5.477 7.455 ( 4.653 2.888 0.000) 5.477 8.299 ( -10.569 -17.967 0.000) 20.845 8.299 ( 10.569 -17.967 0.000) 20.845 10.512 ( -3.131 10.219 0.000) 10.688 10.512 ( 3.131 10.219 0.000) 10.688 12.692 ( -0.283 -59.995 0.000) 59.995 12.692 ( 0.283 -59.995 0.000) 59.995 15.187 ( -2.955 -3.318 0.000) 4.443 15.187 ( 2.955 -3.318 0.000) 4.443 18.258 ( -0.478 6.258 0.000) 6.276 18.258 ( 0.478 6.258 0.000) 6.276 ======================= Grid point 56 (23/56) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -4.579 -4.579 0.000) 6.476 1.910 ( -1.567 -1.567 0.000) 2.216 2.023 ( 0.569 0.569 0.000) 0.805 2.146 ( 11.089 11.089 0.000) 15.682 2.183 ( -2.703 -2.703 0.000) 3.823 2.300 ( 8.551 8.551 0.000) 12.092 2.656 ( 9.518 9.518 0.000) 13.460 2.702 ( 6.116 6.116 0.000) 8.650 2.744 ( 3.534 3.534 0.000) 4.997 2.816 ( -4.558 -4.558 0.000) 6.447 2.933 ( 3.523 3.523 0.000) 4.983 3.196 ( -5.548 -5.548 0.000) 7.846 3.369 ( 1.534 1.534 0.000) 2.169 3.923 ( -8.793 -8.793 0.000) 12.435 3.928 ( -0.553 -0.553 0.000) 0.782 4.196 ( 5.456 5.456 0.000) 7.715 4.205 ( -3.312 -3.312 0.000) 4.684 4.541 ( 2.701 2.701 0.000) 3.819 4.655 ( 0.476 0.476 0.000) 0.673 4.760 ( -0.840 -0.840 0.000) 1.188 4.860 ( -1.378 -1.378 0.000) 1.948 4.975 ( -2.233 -2.233 0.000) 3.159 5.108 ( -0.209 -0.209 0.000) 0.296 5.113 ( -0.879 -0.879 0.000) 1.243 5.270 ( -10.568 -10.568 0.000) 14.945 5.420 ( -13.092 -13.092 0.000) 18.514 6.612 ( 9.655 9.655 0.000) 13.654 6.629 ( 6.728 6.728 0.000) 9.515 6.812 ( 7.741 7.741 0.000) 10.948 6.835 ( 7.890 7.890 0.000) 11.157 7.236 ( 6.397 6.397 0.000) 9.046 7.407 ( 6.292 6.292 0.000) 8.898 8.078 ( -11.411 -11.411 0.000) 16.138 8.589 ( -19.226 -19.226 0.000) 27.189 10.478 ( 8.333 8.333 0.000) 11.785 10.655 ( 3.325 3.325 0.000) 4.703 12.425 ( -38.690 -38.690 0.000) 54.716 12.431 ( -38.758 -38.758 0.000) 54.812 15.109 ( -0.632 -0.632 0.000) 0.894 15.267 ( -4.551 -4.551 0.000) 6.436 18.330 ( 0.770 0.770 0.000) 1.089 18.350 ( 0.223 0.223 0.000) 0.316 ======================= Grid point 57 (24/56) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 10.167 -14.295 0.000) 17.541 1.906 ( 1.118 -4.136 0.000) 4.284 2.001 ( -2.194 -1.790 0.000) 2.831 2.081 ( -7.835 -7.155 0.000) 10.610 2.429 ( 15.490 2.268 0.000) 15.655 2.457 ( 7.318 4.790 0.000) 8.747 2.707 ( -5.339 -1.550 0.000) 5.559 2.718 ( 0.795 10.120 0.000) 10.151 2.787 ( 1.303 7.582 0.000) 7.693 2.933 ( 10.586 -0.297 0.000) 10.590 3.052 ( 6.183 -1.314 0.000) 6.321 3.057 ( -7.435 -3.682 0.000) 8.297 3.418 ( 3.617 1.585 0.000) 3.949 3.719 ( -10.870 -9.108 0.000) 14.181 3.892 ( -1.233 4.867 0.000) 5.021 4.076 ( -8.547 -3.481 0.000) 9.228 4.386 ( 11.588 -3.536 0.000) 12.115 4.555 ( 0.418 4.548 0.000) 4.567 4.704 ( -3.951 0.773 0.000) 4.026 4.714 ( 3.693 -3.868 0.000) 5.348 4.828 ( -1.525 -0.827 0.000) 1.735 4.873 ( -7.738 -2.580 0.000) 8.156 5.099 ( -1.130 -8.652 0.000) 8.726 5.112 ( 0.275 -5.005 0.000) 5.013 5.120 ( -3.954 -16.303 0.000) 16.776 5.226 ( -6.441 -14.863 0.000) 16.199 6.668 ( 0.412 19.020 0.000) 19.024 6.670 ( 0.300 17.053 0.000) 17.055 7.045 ( 10.370 -0.181 0.000) 10.372 7.049 ( 9.604 0.010 0.000) 9.604 7.373 ( 7.318 3.395 0.000) 8.067 7.522 ( 4.099 3.651 0.000) 5.489 7.905 ( -4.591 -13.887 0.000) 14.627 8.232 ( -16.462 -17.087 0.000) 23.727 10.606 ( 4.761 7.163 0.000) 8.601 10.689 ( 0.318 4.975 0.000) 4.985 11.809 ( -22.513 -47.577 0.000) 52.634 11.811 ( -22.720 -47.394 0.000) 52.558 15.110 ( 0.694 -1.131 0.000) 1.327 15.189 ( -3.335 -3.171 0.000) 4.602 18.323 ( -0.888 0.424 0.000) 0.984 18.333 ( -1.392 0.092 0.000) 1.395 ======================= Grid point 58 (25/56) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -12.500 -13.280 0.000) 18.237 1.871 ( 12.500 -13.280 0.000) 18.237 1.950 ( -2.517 -4.020 0.000) 4.743 1.950 ( 2.517 -4.020 0.000) 4.743 2.587 ( -5.691 1.413 0.000) 5.864 2.587 ( 5.691 1.413 0.000) 5.864 2.680 ( -6.304 4.046 0.000) 7.491 2.680 ( 6.304 4.046 0.000) 7.491 2.857 ( -7.403 1.211 0.000) 7.502 2.857 ( 7.403 1.211 0.000) 7.502 3.105 ( -2.291 0.533 0.000) 2.352 3.105 ( 2.291 0.533 0.000) 2.352 3.526 ( -7.851 -3.844 0.000) 8.742 3.526 ( 7.851 -3.844 0.000) 8.742 3.927 ( -5.224 0.497 0.000) 5.248 3.927 ( 5.224 0.497 0.000) 5.248 4.560 ( -2.255 -1.309 0.000) 2.607 4.560 ( 2.255 -1.309 0.000) 2.607 4.690 ( -5.922 -0.786 0.000) 5.974 4.690 ( 5.922 -0.786 0.000) 5.974 4.792 ( -2.041 -1.582 0.000) 2.582 4.792 ( 2.041 -1.582 0.000) 2.582 5.075 ( -0.241 -22.797 0.000) 22.799 5.075 ( 0.241 -22.797 0.000) 22.799 5.149 ( -2.354 -3.368 0.000) 4.110 5.149 ( 2.354 -3.368 0.000) 4.110 6.672 ( -0.064 18.864 0.000) 18.865 6.672 ( 0.064 18.864 0.000) 18.865 7.150 ( -0.083 -0.439 0.000) 0.447 7.150 ( 0.083 -0.439 0.000) 0.447 7.506 ( -5.255 2.157 0.000) 5.681 7.506 ( 5.255 2.157 0.000) 5.681 7.963 ( -9.919 -15.144 0.000) 18.103 7.963 ( 9.919 -15.144 0.000) 18.103 10.672 ( -2.061 6.112 0.000) 6.450 10.672 ( 2.061 6.112 0.000) 6.450 11.581 ( -0.033 -50.806 0.000) 50.806 11.581 ( 0.033 -50.806 0.000) 50.806 15.136 ( -2.004 -1.993 0.000) 2.826 15.136 ( 2.004 -1.993 0.000) 2.826 18.314 ( -0.247 0.129 0.000) 0.278 18.314 ( 0.247 0.129 0.000) 0.278 ======================= Grid point 70 (26/56) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -0.094 -0.094 0.000) 0.133 1.851 ( -1.089 -1.089 0.000) 1.540 1.880 ( -12.919 -12.919 0.000) 18.270 1.940 ( -4.003 -4.003 0.000) 5.661 2.534 ( 7.640 7.640 0.000) 10.805 2.545 ( 4.113 4.113 0.000) 5.816 2.671 ( -2.110 -2.110 0.000) 2.984 2.825 ( -3.510 -3.510 0.000) 4.964 2.916 ( 4.796 4.796 0.000) 6.783 2.971 ( 5.940 5.940 0.000) 8.400 3.020 ( 1.400 1.400 0.000) 1.980 3.065 ( 2.792 2.792 0.000) 3.948 3.438 ( -0.469 -0.469 0.000) 0.663 3.522 ( -9.172 -9.172 0.000) 12.972 3.979 ( 2.095 2.095 0.000) 2.962 4.003 ( -2.897 -2.897 0.000) 4.096 4.378 ( 3.548 3.548 0.000) 5.018 4.598 ( -1.650 -1.650 0.000) 2.333 4.664 ( -0.721 -0.721 0.000) 1.019 4.698 ( -0.941 -0.941 0.000) 1.331 4.773 ( -11.479 -11.479 0.000) 16.233 4.796 ( -13.379 -13.379 0.000) 18.920 4.801 ( -3.690 -3.690 0.000) 5.218 4.807 ( -1.447 -1.447 0.000) 2.046 5.136 ( 0.987 0.987 0.000) 1.396 5.156 ( -0.380 -0.380 0.000) 0.537 6.900 ( 5.516 5.516 0.000) 7.800 6.919 ( 5.208 5.208 0.000) 7.366 7.096 ( 5.615 5.615 0.000) 7.940 7.104 ( 5.231 5.231 0.000) 7.398 7.447 ( 4.118 4.118 0.000) 5.824 7.599 ( 3.484 3.484 0.000) 4.927 7.683 ( -7.544 -7.544 0.000) 10.669 7.935 ( -12.708 -12.708 0.000) 17.971 10.712 ( 3.738 3.738 0.000) 5.287 10.753 ( 1.617 1.617 0.000) 2.287 11.048 ( -27.911 -27.911 0.000) 39.473 11.051 ( -28.013 -28.013 0.000) 39.616 15.098 ( -0.064 -0.064 0.000) 0.091 15.137 ( -2.075 -2.075 0.000) 2.935 18.308 ( -1.241 -1.241 0.000) 1.755 18.312 ( -1.479 -1.479 0.000) 2.092 ======================= Grid point 71 (27/56) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -12.689 -11.638 0.000) 17.218 1.609 ( 12.689 -11.638 0.000) 17.218 1.869 ( -2.671 -3.569 0.000) 4.458 1.869 ( 2.671 -3.569 0.000) 4.458 2.616 ( -3.005 1.379 0.000) 3.306 2.616 ( 3.005 1.379 0.000) 3.306 2.698 ( -7.849 -0.451 0.000) 7.862 2.698 ( 7.849 -0.451 0.000) 7.862 2.976 ( -1.778 8.567 0.000) 8.749 2.976 ( 1.778 8.567 0.000) 8.749 3.113 ( -0.885 0.414 0.000) 0.977 3.113 ( 0.886 0.414 0.000) 0.978 3.413 ( -0.525 -7.205 0.000) 7.224 3.413 ( 0.525 -7.205 0.000) 7.224 3.983 ( -0.427 4.099 0.000) 4.121 3.983 ( 0.427 4.099 0.000) 4.121 4.501 ( -7.264 -3.720 0.000) 8.162 4.501 ( 7.264 -3.720 0.000) 8.162 4.635 ( -1.687 -12.252 0.000) 12.368 4.635 ( 1.687 -12.252 0.000) 12.368 4.697 ( -0.209 -4.060 0.000) 4.065 4.697 ( 0.209 -4.060 0.000) 4.065 4.777 ( -1.113 -0.314 0.000) 1.157 4.777 ( 1.113 -0.314 0.000) 1.157 5.150 ( -0.462 0.373 0.000) 0.594 5.150 ( 0.462 0.373 0.000) 0.594 6.947 ( -0.596 8.080 0.000) 8.102 6.947 ( 0.596 8.080 0.000) 8.102 7.171 ( -0.110 2.586 0.000) 2.589 7.171 ( 0.110 2.586 0.000) 2.589 7.535 ( -4.981 0.646 0.000) 5.023 7.535 ( 4.981 0.646 0.000) 5.023 7.735 ( -7.705 -7.293 0.000) 10.609 7.735 ( 7.705 -7.293 0.000) 10.609 10.753 ( -0.617 -6.784 0.000) 6.812 10.753 ( 0.617 -6.784 0.000) 6.812 10.770 ( -0.340 -20.502 0.000) 20.505 10.770 ( 0.340 -20.502 0.000) 20.505 15.107 ( -0.978 -0.979 0.000) 1.384 15.107 ( 0.978 -0.979 0.000) 1.384 18.294 ( -0.105 -1.458 0.000) 1.462 18.294 ( 0.105 -1.458 0.000) 1.462 ======================= Grid point 90 (28/56) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 4.035 ( -0.000 -0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.465 ( -0.000 -0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.774 ( -0.000 -0.000 0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 7.013 ( 0.000 0.000 0.000) 0.000 7.013 ( 0.000 0.000 0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 7.535 ( 0.000 0.000 0.000) 0.000 7.535 ( 0.000 0.000 0.000) 0.000 7.672 ( 0.000 0.000 0.000) 0.000 7.672 ( 0.000 0.000 0.000) 0.000 10.459 ( 0.000 0.000 0.000) 0.000 10.459 ( 0.000 0.000 0.000) 0.000 10.784 ( 0.000 0.000 0.000) 0.000 10.784 ( 0.000 0.000 0.000) 0.000 15.097 ( 0.000 0.000 0.000) 0.000 15.097 ( 0.000 0.000 0.000) 0.000 18.277 ( 0.000 0.000 0.000) 0.000 18.277 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/56) ======================= 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 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 0.464 ( 0.000 0.000 17.699) 17.699 0.464 ( 0.000 0.000 17.699) 17.699 0.866 ( 0.000 0.000 32.374) 32.374 0.991 ( 0.000 0.000 -11.992) 11.992 0.991 ( -0.000 -0.000 -11.992) 11.992 1.874 ( 0.000 0.000 4.142) 4.142 1.874 ( -0.000 0.000 4.142) 4.142 1.950 ( 0.000 0.000 -2.350) 2.350 1.950 ( 0.000 0.000 -2.350) 2.350 2.068 ( 0.000 0.000 -27.302) 27.302 2.981 ( 0.000 0.000 2.245) 2.245 2.981 ( 0.000 0.000 2.245) 2.245 3.324 ( 0.000 0.000 -2.571) 2.571 3.324 ( -0.000 -0.000 -2.571) 2.571 3.507 ( 0.000 0.000 16.349) 16.349 3.857 ( 0.000 0.000 -1.714) 1.714 4.374 ( -0.000 0.000 2.449) 2.449 4.374 ( 0.000 0.000 2.449) 2.449 4.387 ( 0.000 0.000 -5.234) 5.234 4.638 ( 0.000 0.000 -2.762) 2.762 4.638 ( 0.000 0.000 -2.762) 2.762 4.792 ( -0.000 -0.000 -0.316) 0.316 4.956 ( -0.000 0.000 1.644) 1.644 4.956 ( 0.000 0.000 1.644) 1.644 5.022 ( 0.000 0.000 -0.865) 0.865 5.054 ( 0.000 -0.000 -0.735) 0.735 5.054 ( 0.000 0.000 -0.735) 0.735 5.655 ( 0.000 0.000 1.150) 1.150 6.182 ( 0.000 0.000 0.039) 0.039 6.222 ( -0.000 -0.000 -0.039) 0.039 7.273 ( 0.000 0.000 -0.008) 0.008 7.273 ( -0.000 -0.000 -0.008) 0.008 7.276 ( 0.000 0.000 0.009) 0.009 7.276 ( -0.000 0.000 0.009) 0.009 11.297 ( 0.000 0.000 0.251) 0.251 11.341 ( -0.000 -0.000 -0.244) 0.244 15.817 ( 0.000 0.000 -0.000) 0.000 15.817 ( 0.000 0.000 -0.000) 0.000 15.826 ( 0.000 0.000 0.000) 0.000 15.826 ( 0.000 0.000 0.000) 0.000 16.305 ( 0.000 0.000 -0.006) 0.006 17.992 ( 0.000 0.000 0.002) 0.002 ======================= Grid point 170 (30/56) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 0.661 ( 10.265 0.000 16.463) 19.401 0.751 ( 22.642 0.000 9.971) 24.740 1.021 ( 21.516 0.000 -5.006) 22.090 1.164 ( 15.786 0.000 -9.611) 18.481 1.387 ( 27.732 0.000 11.696) 30.097 1.911 ( 3.550 0.000 3.762) 5.173 1.963 ( 2.797 0.000 -2.545) 3.782 1.979 ( 2.977 0.000 -1.922) 3.544 2.016 ( 6.048 0.000 -1.303) 6.186 2.151 ( 14.054 0.000 -19.940) 24.395 3.050 ( 6.664 0.000 1.915) 6.934 3.167 ( 6.080 0.000 -0.643) 6.114 3.265 ( -5.546 0.000 -3.303) 6.455 3.358 ( 3.251 0.000 -2.215) 3.933 3.663 ( 15.998 0.000 8.491) 18.112 3.856 ( 1.759 0.000 -0.526) 1.835 4.358 ( -2.433 0.000 2.043) 3.177 4.422 ( 4.683 0.000 2.497) 5.307 4.492 ( 0.725 0.000 -0.157) 0.742 4.568 ( 1.384 0.000 -3.705) 3.955 4.629 ( -0.945 0.000 -2.776) 2.932 4.719 ( -7.436 0.000 -0.735) 7.472 4.925 ( -1.125 0.000 -0.900) 1.440 4.938 ( -1.914 0.000 1.098) 2.207 5.078 ( 2.507 0.000 -0.337) 2.529 5.117 ( 8.109 0.000 -2.193) 8.400 5.189 ( 11.078 0.000 1.295) 11.153 5.352 ( -6.716 0.000 5.192) 8.488 6.259 ( 7.814 0.000 -0.081) 7.815 6.303 ( 8.377 0.000 -0.029) 8.377 7.311 ( 3.755 0.000 -0.006) 3.755 7.314 ( 3.735 0.000 0.007) 3.735 7.640 ( 30.602 0.000 2.370) 30.693 8.313 ( 56.283 0.000 -29.285) 63.446 10.850 ( -32.912 0.000 17.461) 37.257 11.124 ( -19.419 0.000 -2.960) 19.644 15.618 ( -17.146 0.000 0.039) 17.146 15.823 ( 0.547 0.000 -0.001) 0.547 15.832 ( 0.520 0.000 0.001) 0.520 16.145 ( -1.449 0.000 -4.876) 5.087 16.357 ( 25.185 0.000 -10.336) 27.223 17.854 ( -7.859 0.000 10.403) 13.038 ======================= Grid point 171 (31/56) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 133 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 18.502 0.000 5.581) 19.325 1.206 ( 21.859 0.000 4.147) 22.249 1.368 ( 12.145 0.000 -12.198) 17.213 1.535 ( 20.200 0.000 -5.480) 20.930 1.976 ( 27.303 0.000 12.186) 29.899 1.998 ( 5.014 0.000 1.305) 5.181 2.076 ( 7.149 0.000 0.372) 7.159 2.090 ( 9.437 0.000 5.215) 10.782 2.180 ( 12.780 0.000 4.333) 13.494 2.488 ( 18.003 0.000 -17.456) 25.077 3.046 ( -8.141 0.000 -1.092) 8.214 3.218 ( 9.610 0.000 1.145) 9.678 3.254 ( -2.292 0.000 -5.960) 6.386 3.441 ( 4.741 0.000 -1.335) 4.925 3.918 ( 9.429 0.000 5.262) 10.798 4.059 ( 13.654 0.000 6.343) 15.056 4.227 ( -5.586 0.000 0.684) 5.628 4.390 ( -6.897 0.000 -4.274) 8.114 4.538 ( 4.625 0.000 3.193) 5.620 4.550 ( -6.003 0.000 2.119) 6.366 4.618 ( 2.271 0.000 -3.446) 4.127 4.744 ( 7.445 0.000 -3.594) 8.267 4.881 ( -3.856 0.000 0.520) 3.891 4.991 ( 7.420 0.000 -0.405) 7.431 5.152 ( 4.779 0.000 -0.035) 4.779 5.261 ( 7.295 0.000 -2.268) 7.640 5.395 ( 11.034 0.000 3.452) 11.562 5.506 ( 16.828 0.000 -1.338) 16.881 6.469 ( 12.818 0.000 -0.182) 12.819 6.543 ( 15.274 0.000 0.060) 15.274 7.415 ( 6.623 0.000 -0.001) 6.623 7.418 ( 6.591 0.000 0.002) 6.591 8.254 ( 28.391 0.000 1.938) 28.457 9.046 ( 21.643 0.000 -12.547) 25.017 10.261 ( -25.403 0.000 10.917) 27.649 10.678 ( -23.653 0.000 -2.813) 23.820 15.278 ( -15.973 0.000 0.044) 15.973 15.838 ( 1.000 0.000 -0.003) 1.000 15.846 ( 0.947 0.000 0.003) 0.947 15.933 ( -13.941 0.000 -0.985) 13.975 16.862 ( 19.761 0.000 -11.603) 22.916 17.751 ( -3.660 0.000 10.286) 10.918 ======================= Grid point 172 (32/56) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.348 ( 21.334 0.000 1.453) 21.384 1.567 ( 9.527 0.000 -7.788) 12.305 1.573 ( 14.865 0.000 1.075) 14.903 1.886 ( 12.640 0.000 -1.276) 12.704 2.136 ( 11.026 0.000 -1.255) 11.098 2.186 ( 5.492 0.000 9.085) 10.616 2.265 ( 11.899 0.000 1.534) 11.998 2.329 ( 8.013 0.000 0.051) 8.013 2.599 ( 11.805 0.000 1.889) 11.955 2.713 ( 12.739 0.000 4.274) 13.437 3.089 ( 9.723 0.000 -9.678) 13.719 3.163 ( -1.037 0.000 -6.336) 6.421 3.396 ( 7.724 0.000 0.336) 7.732 3.527 ( 3.638 0.000 -0.391) 3.658 4.001 ( -7.554 0.000 3.228) 8.214 4.131 ( 11.342 0.000 8.346) 14.082 4.212 ( -8.405 0.000 -2.215) 8.692 4.404 ( 5.536 0.000 4.155) 6.922 4.514 ( 5.354 0.000 -5.529) 7.696 4.531 ( -2.151 0.000 0.197) 2.160 4.770 ( 3.173 0.000 -0.570) 3.224 4.805 ( 0.100 0.000 -5.819) 5.819 4.808 ( 3.204 0.000 0.405) 3.230 5.158 ( 7.513 0.000 6.839) 10.160 5.256 ( 5.409 0.000 0.005) 5.409 5.395 ( 5.516 0.000 -5.509) 7.796 5.723 ( 21.584 0.000 1.837) 21.662 5.871 ( 19.692 0.000 -0.668) 19.703 6.737 ( 13.749 0.000 -0.299) 13.752 6.865 ( 16.319 0.000 0.245) 16.321 7.560 ( 7.784 0.000 0.005) 7.784 7.562 ( 7.749 0.000 -0.004) 7.749 8.694 ( 15.146 0.000 0.510) 15.155 9.294 ( 6.018 0.000 1.450) 6.190 9.861 ( -15.374 0.000 -1.405) 15.438 10.259 ( -17.395 0.000 -0.291) 17.397 15.012 ( -10.716 0.000 0.217) 10.718 15.646 ( -14.692 0.000 -0.684) 14.708 15.861 ( 1.243 0.000 -0.005) 1.243 15.868 ( 1.163 0.000 0.005) 1.163 17.134 ( 8.824 0.000 -6.403) 10.903 17.673 ( -4.688 0.000 6.266) 7.826 ======================= Grid point 173 (33/56) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 133 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 14.356 0.000 -1.644) 14.449 1.769 ( 15.520 0.000 -1.467) 15.590 1.797 ( 8.421 0.000 0.129) 8.422 2.012 ( 2.448 0.000 -0.015) 2.448 2.274 ( 3.106 0.000 10.561) 11.009 2.435 ( 16.540 0.000 -0.944) 16.567 2.437 ( 3.365 0.000 -0.103) 3.367 2.523 ( 13.372 0.000 0.851) 13.399 2.552 ( -3.961 0.000 -7.079) 8.112 2.905 ( -7.067 0.000 -4.980) 8.645 3.215 ( 18.023 0.000 6.310) 19.095 3.432 ( 12.818 0.000 -1.019) 12.858 3.505 ( 3.128 0.000 -0.113) 3.130 3.570 ( 0.503 0.000 0.121) 0.517 3.892 ( -2.765 0.000 -2.802) 3.936 4.028 ( -9.282 0.000 -2.738) 9.678 4.318 ( 6.414 0.000 12.061) 13.661 4.487 ( 6.485 0.000 2.425) 6.924 4.494 ( -1.264 0.000 -0.019) 1.264 4.657 ( 5.703 0.000 -6.386) 8.562 4.683 ( -5.180 0.000 0.001) 5.180 4.792 ( -0.597 0.000 -8.340) 8.362 5.024 ( 11.613 0.000 -0.005) 11.613 5.271 ( 4.242 0.000 8.646) 9.631 5.351 ( 3.885 0.000 0.003) 3.885 5.466 ( 1.542 0.000 -4.805) 5.047 6.165 ( 21.322 0.000 0.520) 21.328 6.254 ( 18.107 0.000 -0.192) 18.108 6.993 ( 11.943 0.000 -0.271) 11.946 7.149 ( 11.675 0.000 0.476) 11.684 7.708 ( 6.812 0.000 0.008) 6.812 7.709 ( 6.780 0.000 -0.007) 6.780 8.838 ( 1.150 0.000 2.963) 3.179 9.330 ( -4.536 0.000 -5.095) 6.822 9.664 ( -2.086 0.000 4.343) 4.818 10.029 ( -6.474 0.000 -1.844) 6.732 14.861 ( -4.499 0.000 0.200) 4.504 15.365 ( -13.646 0.000 -0.483) 13.655 15.885 ( 1.164 0.000 -0.005) 1.164 15.890 ( 1.059 0.000 0.005) 1.059 17.245 ( 3.276 0.000 -2.999) 4.441 17.564 ( -6.200 0.000 3.103) 6.933 ======================= Grid point 174 (34/56) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.925 ( 4.872 0.000 0.003) 4.872 1.949 ( 9.038 0.000 -1.119) 9.107 2.028 ( -0.498 0.000 -0.002) 0.498 2.091 ( 10.600 0.000 0.603) 10.617 2.312 ( 3.118 0.000 5.559) 6.374 2.481 ( 1.478 0.000 -1.272) 1.950 2.514 ( -0.246 0.000 -4.476) 4.483 2.721 ( 11.512 0.000 -0.264) 11.515 2.726 ( -9.780 0.000 -3.934) 10.541 2.757 ( 9.377 0.000 0.252) 9.381 3.481 ( 6.993 0.000 3.743) 7.932 3.525 ( -0.538 0.000 -0.100) 0.548 3.550 ( -2.094 0.000 0.134) 2.098 3.575 ( 2.607 0.000 9.691) 10.036 3.880 ( -2.013 0.000 -6.937) 7.223 3.903 ( 0.185 0.000 -5.017) 5.021 4.418 ( 5.149 0.000 9.736) 11.013 4.488 ( 0.713 0.000 0.001) 0.713 4.589 ( -4.205 0.000 -0.026) 4.205 4.594 ( 0.635 0.000 7.390) 7.417 4.737 ( 4.707 0.000 -9.298) 10.422 4.811 ( 1.898 0.000 -9.932) 10.112 5.229 ( 8.772 0.000 0.001) 8.772 5.337 ( 2.847 0.000 6.542) 7.135 5.396 ( 0.401 0.000 0.000) 0.401 5.458 ( -2.112 0.000 -2.250) 3.086 6.509 ( 12.652 0.000 0.164) 12.653 6.545 ( 10.504 0.000 0.020) 10.504 7.197 ( 8.439 0.000 -0.022) 8.439 7.307 ( 4.157 0.000 0.590) 4.198 7.817 ( 3.951 0.000 0.006) 3.951 7.817 ( 3.923 0.000 -0.005) 3.923 8.844 ( 1.470 0.000 2.240) 2.679 9.132 ( -11.927 0.000 -3.559) 12.446 9.751 ( 7.009 0.000 3.040) 7.640 9.946 ( -3.169 0.000 -1.759) 3.624 14.836 ( 1.853 0.000 0.065) 1.854 15.116 ( -11.326 0.000 -0.284) 11.329 15.905 ( 0.734 0.000 -0.003) 0.734 15.907 ( 0.610 0.000 0.003) 0.610 17.293 ( 2.117 0.000 -1.106) 2.388 17.442 ( -5.767 0.000 1.223) 5.895 ======================= Grid point 175 (35/56) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.997 ( -2.598 0.000 -0.005) 2.598 1.997 ( 2.598 0.000 -0.005) 2.598 2.101 ( -5.729 0.000 0.727) 5.775 2.101 ( 5.729 0.000 0.727) 5.775 2.464 ( -6.127 0.000 -2.730) 6.708 2.464 ( 6.127 0.000 -2.730) 6.708 2.546 ( -5.833 0.000 -0.076) 5.834 2.546 ( 5.833 0.000 -0.076) 5.834 2.850 ( -0.812 0.000 -0.008) 0.812 2.850 ( 0.812 0.000 -0.008) 0.812 3.517 ( -0.555 0.000 0.025) 0.555 3.517 ( 0.555 0.000 0.025) 0.555 3.558 ( -2.878 0.000 6.361) 6.982 3.558 ( 2.878 0.000 6.361) 6.982 3.895 ( -1.999 0.000 -5.523) 5.874 3.895 ( 1.999 0.000 -5.523) 5.874 4.522 ( -2.606 0.000 -0.014) 2.606 4.522 ( 2.606 0.000 -0.014) 2.606 4.528 ( -5.454 0.000 7.537) 9.304 4.528 ( 5.454 0.000 7.537) 9.304 4.819 ( -1.926 0.000 -8.869) 9.075 4.819 ( 1.926 0.000 -8.869) 9.075 5.359 ( -4.245 0.000 0.000) 4.245 5.359 ( 4.245 0.000 0.000) 4.245 5.398 ( -3.408 0.000 2.055) 3.979 5.398 ( 3.408 0.000 2.055) 3.979 6.644 ( -0.821 0.000 0.080) 0.825 6.644 ( 0.821 0.000 0.080) 0.825 7.314 ( -3.135 0.000 0.369) 3.156 7.314 ( 3.135 0.000 0.369) 3.156 7.857 ( -0.013 0.000 0.001) 0.013 7.857 ( 0.013 0.000 0.001) 0.013 8.932 ( -7.613 0.000 -0.220) 7.616 8.932 ( 7.613 0.000 -0.220) 7.616 9.872 ( -4.865 0.000 0.098) 4.866 9.872 ( 4.865 0.000 0.098) 4.866 14.929 ( -7.378 0.000 -0.100) 7.379 14.929 ( 7.378 0.000 -0.100) 7.379 15.913 ( -0.065 0.000 0.000) 0.065 15.913 ( 0.065 0.000 0.000) 0.065 17.347 ( -3.721 0.000 0.055) 3.722 17.347 ( 3.721 0.000 0.055) 3.722 ======================= Grid point 183 (36/56) ======================= 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 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 0.703 ( 10.007 10.007 11.548) 18.266 0.827 ( 10.448 10.448 13.412) 19.955 1.147 ( 7.312 7.312 -10.588) 14.799 1.308 ( 15.197 15.197 -10.335) 23.848 1.703 ( 23.851 23.851 11.834) 35.746 1.923 ( 2.189 2.189 3.990) 5.051 1.996 ( 2.057 2.057 -2.284) 3.699 2.011 ( 6.333 6.333 2.952) 9.430 2.058 ( 3.882 3.882 0.029) 5.490 2.285 ( 12.532 12.532 -20.118) 26.811 2.996 ( 0.196 0.196 2.761) 2.775 3.144 ( -5.692 -5.692 5.604) 9.808 3.293 ( 2.086 2.086 -9.191) 9.653 3.424 ( 4.522 4.522 -3.135) 7.123 3.783 ( 11.147 11.147 7.689) 17.539 3.868 ( 3.583 3.583 1.077) 5.180 4.274 ( -5.618 -5.618 -0.003) 7.946 4.435 ( -5.200 -5.200 -0.775) 7.395 4.497 ( 5.724 5.724 4.018) 9.037 4.614 ( 0.779 0.779 0.628) 1.268 4.657 ( -1.095 -1.095 -0.734) 1.714 4.664 ( 1.826 1.826 -3.668) 4.486 4.909 ( -0.927 -0.927 -3.262) 3.516 4.969 ( 0.649 0.649 0.518) 1.054 5.158 ( 3.339 3.339 -1.281) 4.892 5.159 ( 5.571 5.571 -0.042) 7.879 5.288 ( 11.108 11.108 -0.161) 15.710 5.443 ( 8.454 8.454 2.677) 12.252 6.302 ( 5.660 5.660 0.065) 8.005 6.364 ( 6.702 6.702 -0.055) 9.479 7.183 ( -4.529 -4.529 -0.007) 6.405 7.189 ( -4.420 -4.420 0.006) 6.252 8.014 ( 26.781 26.781 2.283) 37.943 8.783 ( 30.644 30.644 -22.049) 48.623 10.602 ( -20.623 -20.623 16.070) 33.300 10.955 ( -15.652 -15.652 -3.213) 22.368 15.604 ( -8.181 -8.181 0.067) 11.570 15.619 ( -10.245 -10.245 0.000) 14.489 15.628 ( -10.253 -10.253 -0.000) 14.500 16.109 ( -7.193 -7.193 -0.607) 10.191 16.745 ( 27.650 27.650 -13.708) 41.436 17.872 ( 1.484 1.484 10.304) 10.515 ======================= Grid point 184 (37/56) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.028 ( 18.947 4.394 6.604) 20.541 1.122 ( 19.448 2.618 3.902) 20.008 1.426 ( 16.006 0.190 -5.668) 16.981 1.526 ( 10.938 3.951 -10.320) 15.548 1.998 ( 4.965 0.666 2.848) 5.763 2.062 ( 5.568 0.080 0.209) 5.572 2.100 ( 8.773 4.313 6.130) 11.539 2.164 ( 9.345 3.460 -0.453) 9.976 2.311 ( 24.311 17.249 9.932) 31.419 2.576 ( 13.698 7.658 -11.834) 19.655 3.020 ( -2.782 -1.467 -1.188) 3.362 3.083 ( 6.020 -8.065 1.019) 10.115 3.283 ( -2.468 -0.494 -5.304) 5.871 3.514 ( 4.670 5.926 -2.921) 8.091 3.942 ( 8.090 2.752 3.102) 9.091 4.069 ( 4.168 1.141 6.717) 7.987 4.196 ( 4.816 0.161 -1.206) 4.967 4.315 ( -6.648 -5.368 -1.561) 8.686 4.527 ( -4.016 -1.610 2.678) 5.088 4.590 ( 2.939 4.670 4.277) 6.981 4.681 ( 1.783 7.194 -3.175) 8.063 4.831 ( 8.343 4.016 -3.125) 9.772 4.864 ( -2.165 -1.599 -1.602) 3.132 5.001 ( 5.505 1.239 0.875) 5.711 5.227 ( 4.103 -0.175 -1.957) 4.549 5.287 ( 7.330 7.999 -0.083) 10.850 5.559 ( 14.780 8.373 -0.448) 16.993 5.632 ( 10.229 18.359 0.687) 21.027 6.490 ( 12.506 2.265 -0.063) 12.709 6.576 ( 14.330 3.440 -0.007) 14.737 7.187 ( 3.678 -16.142 0.095) 16.556 7.191 ( 4.286 -16.768 -0.181) 17.308 8.509 ( 21.063 18.213 0.725) 27.855 9.234 ( 14.619 13.902 -4.749) 20.726 10.191 ( -18.922 -6.250 4.504) 20.430 10.587 ( -19.697 -8.378 -1.322) 21.445 15.247 ( -17.891 -3.930 0.037) 18.317 15.459 ( -7.212 -25.289 -0.349) 26.300 15.603 ( -0.823 -20.015 0.049) 20.032 15.924 ( -10.286 -4.699 -0.230) 11.310 17.205 ( 17.926 24.998 -9.444) 32.178 17.894 ( 0.316 11.170 8.308) 13.925 ======================= Grid point 185 (38/56) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.410 ( 19.786 5.342 2.002) 20.592 1.510 ( 17.735 -1.852 -1.013) 17.860 1.627 ( 8.410 3.805 -4.001) 10.060 1.854 ( 15.957 -2.676 -1.810) 16.281 2.110 ( 8.303 -0.977 -0.084) 8.361 2.192 ( 6.098 -0.374 5.709) 8.361 2.253 ( 9.956 -0.696 3.067) 10.441 2.337 ( 7.441 0.339 -0.475) 7.464 2.630 ( -2.959 0.252 -2.239) 3.720 2.809 ( 19.023 9.880 5.978) 22.254 3.100 ( -1.478 -1.034 -3.955) 4.347 3.163 ( 11.244 1.366 -6.310) 12.966 3.326 ( 8.110 -6.681 -0.334) 10.513 3.603 ( 4.117 6.255 -1.243) 7.591 4.008 ( -3.261 2.453 1.316) 4.288 4.114 ( 6.404 -1.604 4.307) 7.883 4.178 ( -5.126 -2.251 -1.719) 5.856 4.369 ( 5.321 -1.608 3.367) 6.499 4.493 ( -0.229 0.883 -1.152) 1.469 4.635 ( 3.308 6.316 2.000) 7.405 4.743 ( 0.387 2.440 -2.444) 3.475 4.792 ( 0.621 0.658 -0.879) 1.261 4.910 ( 1.107 4.615 -3.436) 5.859 5.187 ( 7.560 0.830 8.068) 11.087 5.357 ( 9.069 3.244 -5.745) 11.215 5.431 ( 6.769 7.969 -1.415) 10.551 5.848 ( 14.623 10.988 1.540) 18.356 5.882 ( 16.114 2.892 -0.895) 16.396 6.754 ( 13.466 1.731 -0.207) 13.579 6.886 ( 15.796 2.185 0.170) 15.947 7.309 ( 8.170 -20.973 0.161) 22.509 7.319 ( 7.966 -20.697 -0.297) 22.179 8.783 ( 6.004 4.505 1.690) 7.694 9.407 ( 4.257 8.841 1.099) 9.874 9.886 ( -12.044 1.850 -1.371) 12.262 10.255 ( -12.248 0.845 -0.759) 12.300 14.939 ( -13.014 -9.074 0.210) 15.867 15.297 ( -9.635 -32.642 -0.590) 34.040 15.584 ( -0.991 -22.317 0.054) 22.339 15.744 ( -7.369 -5.754 -0.052) 9.349 17.458 ( 8.393 24.192 -5.259) 26.141 17.874 ( -2.406 15.962 5.180) 16.953 ======================= Grid point 186 (39/56) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.773 ( 13.162 0.419 -0.923) 13.201 1.799 ( 8.932 2.384 -0.855) 9.284 1.810 ( 16.173 3.852 -1.126) 16.664 2.019 ( 2.853 0.328 0.144) 2.876 2.286 ( 3.405 0.668 8.744) 9.408 2.372 ( 12.217 -3.703 -0.389) 12.772 2.443 ( 9.879 -1.852 2.154) 10.280 2.515 ( 7.311 0.230 -2.116) 7.615 2.547 ( 1.700 -0.374 -3.999) 4.362 2.889 ( -7.706 -1.340 -5.916) 9.807 3.208 ( 10.752 -0.696 4.551) 11.696 3.390 ( 7.192 -1.887 -0.110) 7.436 3.478 ( 6.014 -5.343 -1.096) 8.119 3.679 ( 4.205 7.523 3.011) 9.129 3.995 ( 1.343 9.649 -2.727) 10.117 4.010 ( -6.507 -0.434 -2.565) 7.008 4.281 ( 5.554 -2.995 7.193) 9.568 4.432 ( 1.821 -3.859 3.036) 5.237 4.491 ( 1.317 -0.395 -3.234) 3.514 4.671 ( -1.837 0.291 -1.650) 2.486 4.716 ( 1.261 4.911 -1.984) 5.444 4.839 ( 0.545 4.452 -3.484) 5.679 4.990 ( 7.651 -0.072 -0.905) 7.705 5.291 ( 4.120 -1.875 7.721) 8.950 5.480 ( 2.867 11.568 0.168) 11.919 5.542 ( 3.734 7.572 -5.034) 9.829 6.170 ( 16.882 0.425 0.693) 16.902 6.213 ( 16.087 -4.404 -0.234) 16.680 7.005 ( 11.829 1.274 -0.188) 11.899 7.158 ( 11.283 0.870 0.373) 11.323 7.479 ( 8.017 -19.797 -0.096) 21.358 7.486 ( 8.600 -19.239 0.031) 21.074 8.790 ( -2.698 -5.493 3.586) 7.093 9.350 ( -11.142 -1.327 -6.485) 12.960 9.787 ( 3.187 11.715 6.374) 13.713 10.112 ( -3.577 8.419 -2.980) 9.621 14.741 ( -6.972 -14.829 0.219) 16.387 15.085 ( -11.410 -32.330 -0.507) 34.288 15.565 ( -0.860 -24.258 0.045) 24.274 15.636 ( -3.827 -12.380 0.001) 12.958 17.565 ( 3.182 23.873 -2.519) 24.216 17.805 ( -4.291 18.857 2.612) 19.515 ======================= Grid point 187 (40/56) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.928 ( 5.239 0.346 -0.000) 5.250 1.985 ( 8.913 3.331 -1.222) 9.593 2.036 ( -0.357 0.649 0.039) 0.742 2.115 ( 10.527 2.243 0.429) 10.772 2.326 ( 2.569 1.133 5.256) 5.958 2.468 ( 2.314 -1.839 -0.028) 2.956 2.492 ( -0.503 -1.050 -5.314) 5.440 2.706 ( -7.854 -1.317 -3.813) 8.829 2.721 ( 12.128 -0.492 0.943) 12.175 2.776 ( 8.858 1.770 -0.958) 9.083 3.341 ( 3.150 -7.266 4.035) 8.888 3.432 ( -1.391 -5.663 3.578) 6.842 3.545 ( 2.002 -1.843 -0.699) 2.809 3.710 ( -3.735 2.949 1.937) 5.138 3.970 ( 3.833 8.638 -2.294) 9.725 4.039 ( 1.744 12.805 -4.686) 13.746 4.340 ( 1.453 -4.057 7.633) 8.765 4.438 ( -1.517 -9.090 2.135) 9.460 4.550 ( 3.856 1.551 0.710) 4.216 4.669 ( 0.697 0.661 -0.477) 1.073 4.725 ( 1.026 2.011 -5.380) 5.835 4.833 ( -1.088 2.729 -7.441) 8.000 5.162 ( 8.884 -2.564 1.292) 9.336 5.353 ( 1.446 -2.735 6.343) 7.057 5.500 ( 0.170 10.499 -0.074) 10.501 5.566 ( -0.922 10.431 -2.982) 10.888 6.451 ( 10.535 -6.518 0.192) 12.390 6.472 ( 9.371 -7.994 0.056) 12.318 7.212 ( 8.831 1.524 0.028) 8.962 7.320 ( 4.775 0.965 0.484) 4.895 7.610 ( 4.846 -17.685 -0.096) 18.337 7.620 ( 4.512 -16.558 0.127) 17.162 8.764 ( 1.329 -8.094 1.932) 8.426 9.084 ( -13.498 -5.926 -2.817) 15.008 9.902 ( 6.354 13.312 2.806) 15.015 10.064 ( -2.207 10.825 -1.940) 11.217 14.667 ( -0.529 -20.728 0.093) 20.735 14.871 ( -9.763 -29.721 -0.296) 31.285 15.553 ( -0.298 -24.747 0.027) 24.749 15.581 ( -1.926 -18.851 0.004) 18.949 17.608 ( 1.746 23.425 -0.946) 23.509 17.718 ( -4.167 20.994 1.027) 21.429 ======================= Grid point 188 (41/56) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 2.004 ( -2.659 0.655 -0.041) 2.738 2.004 ( 2.659 0.655 -0.041) 2.738 2.133 ( -5.452 2.815 0.831) 6.192 2.133 ( 5.452 2.815 0.831) 6.192 2.465 ( -5.240 0.109 -2.905) 5.992 2.465 ( 5.240 0.109 -2.905) 5.992 2.524 ( -6.610 -1.712 -0.313) 6.836 2.524 ( 6.610 -1.712 -0.313) 6.836 2.870 ( -1.319 1.781 -0.005) 2.217 2.870 ( 1.319 1.781 -0.005) 2.217 3.384 ( -2.396 -7.658 4.191) 9.053 3.384 ( 2.396 -7.658 4.191) 9.053 3.608 ( -4.716 0.422 0.225) 4.740 3.608 ( 4.716 0.422 0.225) 4.740 4.042 ( -1.835 12.532 -3.484) 13.136 4.042 ( 1.835 12.532 -3.484) 13.136 4.383 ( -3.143 -7.155 4.345) 8.942 4.383 ( 3.143 -7.155 4.345) 8.942 4.628 ( -3.675 1.847 3.362) 5.312 4.628 ( 3.675 1.847 3.362) 5.312 4.789 ( -3.448 -0.374 -9.264) 9.892 4.789 ( 3.448 -0.374 -9.264) 9.892 5.312 ( -5.578 -2.993 3.347) 7.161 5.312 ( 5.578 -2.993 3.347) 7.161 5.526 ( -2.429 10.695 -0.824) 10.998 5.526 ( 2.429 10.695 -0.824) 10.998 6.562 ( -0.494 -9.045 0.102) 9.059 6.562 ( 0.494 -9.045 0.102) 9.059 7.335 ( -3.148 1.988 0.354) 3.740 7.335 ( 3.148 1.988 0.354) 3.740 7.661 ( -0.282 -16.490 0.009) 16.492 7.661 ( 0.282 -16.490 0.009) 16.492 8.861 ( -8.498 -7.668 -0.198) 11.448 8.861 ( 8.498 -7.668 -0.198) 11.448 10.005 ( -3.992 12.036 0.072) 12.681 10.005 ( 3.992 12.036 0.072) 12.681 14.717 ( -5.433 -25.913 -0.086) 26.476 14.717 ( 5.433 -25.913 -0.086) 26.476 15.556 ( -0.669 -23.024 0.011) 23.034 15.556 ( 0.669 -23.024 0.011) 23.034 17.650 ( -2.712 22.519 0.034) 22.681 17.650 ( 2.712 22.519 0.034) 22.681 ======================= Grid point 197 (42/56) ======================= 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 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 12.041 12.041 6.650) 18.281 1.352 ( 14.689 14.689 5.909) 21.598 1.508 ( 10.209 10.209 -8.078) 16.544 1.631 ( 5.911 5.911 -7.991) 11.564 2.000 ( 0.851 0.851 3.427) 3.632 2.078 ( 1.749 1.749 -2.795) 3.732 2.172 ( 3.553 3.553 5.032) 7.111 2.242 ( 4.802 4.802 -0.224) 6.794 2.668 ( 5.665 5.665 -1.997) 8.257 2.724 ( 15.262 15.262 6.109) 22.432 2.967 ( -1.287 -1.287 4.674) 5.015 3.083 ( 6.487 6.487 -5.420) 10.656 3.242 ( -2.340 -2.340 -5.395) 6.328 3.629 ( 5.445 5.445 -4.836) 9.093 4.013 ( 1.605 1.605 1.062) 2.506 4.081 ( 3.324 3.324 1.682) 4.992 4.200 ( -4.859 -4.859 -2.203) 7.216 4.294 ( 4.903 4.903 4.544) 8.290 4.537 ( 3.891 3.891 4.634) 7.194 4.658 ( 2.231 2.231 5.064) 5.967 4.802 ( -3.170 -3.170 -4.203) 6.145 4.894 ( 6.245 6.245 -1.189) 8.912 4.905 ( 7.732 7.732 -4.255) 11.733 5.045 ( 5.145 5.145 0.946) 7.337 5.192 ( -1.490 -1.490 -1.089) 2.372 5.466 ( 9.039 9.039 -0.106) 12.784 5.777 ( 12.107 12.107 -1.040) 17.153 6.001 ( 15.025 15.025 0.041) 21.248 6.572 ( 6.860 6.860 0.173) 9.702 6.687 ( 8.167 8.167 -0.137) 11.551 6.936 ( -6.982 -6.982 -0.027) 9.874 6.948 ( -6.456 -6.456 0.033) 9.130 8.777 ( 6.673 6.673 1.606) 9.572 9.462 ( 8.295 8.295 1.803) 11.868 10.047 ( -7.913 -7.913 -1.962) 11.361 10.410 ( -7.598 -7.598 -0.747) 10.771 14.989 ( -21.951 -21.951 0.002) 31.044 14.998 ( -21.958 -21.958 -0.002) 31.054 15.323 ( -5.627 -5.627 -0.006) 7.957 15.789 ( -8.168 -8.168 -0.140) 11.552 17.639 ( 17.461 17.461 -6.206) 25.461 18.084 ( 6.975 6.975 5.681) 11.383 ======================= Grid point 198 (43/56) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.465 ( 17.694 3.288 3.541) 18.342 1.635 ( 14.388 11.858 1.045) 18.674 1.729 ( 7.793 6.507 -4.058) 10.933 1.824 ( 14.963 0.661 -2.537) 15.191 2.074 ( 6.670 -5.705 3.098) 9.308 2.148 ( 6.271 -1.793 -2.920) 7.146 2.251 ( 4.545 0.445 5.400) 7.072 2.349 ( 6.335 1.448 -2.638) 7.013 2.636 ( -3.977 1.190 1.653) 4.468 2.966 ( 0.598 2.083 -4.817) 5.282 3.012 ( 5.716 -4.867 4.140) 8.573 3.195 ( 8.419 3.349 2.762) 9.472 3.299 ( 6.304 4.171 -3.333) 8.261 3.726 ( 4.118 5.906 -2.839) 7.739 4.025 ( 1.329 -2.821 0.418) 3.146 4.095 ( -3.158 -1.870 -2.225) 4.292 4.207 ( 5.238 7.477 -1.068) 9.191 4.350 ( 2.139 -0.529 3.909) 4.487 4.584 ( -1.596 7.850 3.256) 8.647 4.711 ( -0.030 0.203 1.373) 1.388 4.779 ( 3.773 3.314 -0.749) 5.077 4.937 ( 1.816 10.741 -0.948) 10.934 4.988 ( 0.863 3.292 -2.650) 4.313 5.155 ( 1.065 -3.707 3.108) 4.953 5.341 ( 16.926 -1.358 -3.225) 17.284 5.651 ( 9.278 8.447 0.055) 12.547 5.957 ( 5.975 9.595 -0.842) 11.334 6.169 ( 3.264 17.238 0.247) 17.546 6.781 ( 13.399 -3.434 0.001) 13.832 6.881 ( 9.246 -16.632 -0.034) 19.029 6.924 ( 4.806 -12.090 -0.121) 13.011 6.970 ( 9.610 3.139 0.052) 10.110 8.766 ( -6.020 -6.074 4.484) 9.656 9.493 ( -7.853 -3.858 -7.199) 11.330 9.952 ( 1.452 7.012 7.848) 10.624 10.327 ( -1.368 5.818 -4.169) 7.287 14.548 ( -21.782 -30.075 0.078) 37.134 14.587 ( -19.078 -36.881 -0.123) 41.523 15.260 ( -2.028 -8.611 -0.003) 8.847 15.625 ( -8.103 -6.545 -0.087) 10.417 17.887 ( 8.213 17.601 -3.617) 19.757 18.161 ( 1.090 11.473 3.539) 12.056 ======================= Grid point 199 (44/56) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 11.848 -0.070 0.784) 11.874 1.883 ( 9.380 5.090 -1.960) 10.850 1.928 ( 13.830 7.505 -1.067) 15.772 2.010 ( 3.855 -1.090 0.327) 4.019 2.248 ( 6.293 -5.705 2.925) 8.984 2.324 ( 7.235 -2.391 -2.792) 8.116 2.367 ( 12.878 -3.606 7.068) 15.126 2.538 ( 12.836 0.919 -3.860) 13.435 2.565 ( -2.168 3.753 1.262) 4.514 2.860 ( -7.727 -1.658 -6.315) 10.116 3.139 ( 5.771 -6.589 2.332) 9.064 3.366 ( 3.729 -1.197 0.641) 3.968 3.378 ( 3.850 -1.189 1.148) 4.190 3.774 ( -0.027 2.206 5.390) 5.824 4.018 ( 0.159 1.315 -3.537) 3.777 4.142 ( 6.312 -3.937 -6.370) 9.794 4.273 ( 1.712 8.619 0.591) 8.807 4.391 ( 0.093 -0.313 7.643) 7.650 4.538 ( -0.813 5.651 -2.327) 6.165 4.682 ( -1.533 0.996 -5.624) 5.914 4.833 ( 0.064 5.597 3.782) 6.755 4.947 ( -1.235 5.634 -1.989) 6.101 5.036 ( 4.599 3.967 -0.063) 6.073 5.199 ( 3.386 -6.590 3.767) 8.312 5.639 ( 11.765 0.505 -2.494) 12.037 5.782 ( 3.128 16.031 -0.032) 16.333 6.068 ( 6.483 -8.929 -0.312) 11.039 6.202 ( 1.297 4.033 0.448) 4.260 7.042 ( 12.050 0.133 -0.024) 12.050 7.061 ( 9.854 -15.669 0.061) 18.510 7.084 ( 10.382 -14.804 -0.133) 18.082 7.226 ( 12.905 0.979 0.170) 12.943 8.620 ( -7.147 -11.295 3.556) 13.832 9.216 ( -17.098 -11.739 -4.734) 21.273 10.063 ( 7.215 14.604 5.425) 17.168 10.319 ( -0.087 11.062 -3.655) 11.651 14.169 ( -16.166 -41.119 0.130) 44.183 14.239 ( -15.899 -48.260 -0.201) 50.812 15.233 ( -0.608 -8.622 -0.003) 8.643 15.478 ( -6.719 -6.089 -0.046) 9.068 17.988 ( 2.720 17.304 -1.831) 17.612 18.144 ( -2.282 13.780 1.863) 14.091 ======================= Grid point 200 (45/56) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.936 ( 5.901 0.280 0.089) 5.908 2.037 ( 0.949 -0.462 0.207) 1.075 2.058 ( 6.859 2.293 -1.277) 7.345 2.169 ( 7.237 2.674 0.313) 7.722 2.324 ( 4.885 -1.382 2.050) 5.475 2.414 ( 4.017 -3.079 -2.745) 5.758 2.518 ( -1.242 4.160 0.868) 4.427 2.688 ( -8.401 -0.320 -4.285) 9.436 2.703 ( 15.544 -1.171 4.071) 16.111 2.813 ( 11.064 1.618 -3.159) 11.620 3.214 ( 1.669 -5.913 1.999) 6.461 3.328 ( -4.395 -4.917 3.534) 7.482 3.476 ( 4.502 -4.184 -0.966) 6.222 3.710 ( -5.711 -1.032 1.281) 5.943 4.082 ( 5.386 -1.880 3.364) 6.623 4.263 ( 4.530 -3.586 -6.444) 8.655 4.296 ( -1.500 8.997 3.715) 9.849 4.349 ( 0.303 4.424 2.899) 5.298 4.548 ( -0.179 0.259 -2.036) 2.060 4.654 ( -1.931 -0.899 -8.111) 8.386 4.818 ( -0.092 5.451 1.581) 5.676 4.906 ( -2.532 3.874 -2.142) 5.100 5.145 ( 5.853 0.207 2.280) 6.285 5.256 ( 1.516 -6.411 3.826) 7.618 5.784 ( 3.187 9.447 -1.473) 10.078 5.801 ( 0.033 18.744 -0.488) 18.750 6.193 ( 5.215 -20.727 0.093) 21.373 6.236 ( 1.924 -12.813 0.280) 12.960 7.244 ( 7.735 -10.714 0.072) 13.215 7.251 ( 8.681 -0.093 0.102) 8.682 7.277 ( 8.212 -10.930 -0.031) 13.671 7.411 ( 4.936 0.165 0.359) 4.952 8.538 ( -0.165 -14.290 1.500) 14.370 8.885 ( -15.577 -13.829 -1.826) 20.910 10.191 ( 5.421 14.546 2.138) 15.670 10.310 ( -1.012 12.755 -1.797) 12.921 13.927 ( -8.089 -50.660 0.075) 51.301 13.977 ( -10.089 -54.916 -0.149) 55.835 15.238 ( 1.174 -7.923 -0.005) 8.010 15.362 ( -5.017 -6.420 -0.022) 8.148 18.019 ( 1.012 16.615 -0.719) 16.662 18.090 ( -2.828 14.981 0.755) 15.264 ======================= Grid point 201 (46/56) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( -2.454 0.339 -0.049) 2.478 2.017 ( 2.454 0.339 -0.049) 2.478 2.174 ( -3.995 -0.137 0.665) 4.052 2.174 ( 3.995 -0.137 0.665) 4.052 2.472 ( -0.853 0.886 -2.356) 2.658 2.472 ( 0.853 0.886 -2.356) 2.658 2.509 ( -6.984 1.101 -0.808) 7.116 2.509 ( 6.984 1.101 -0.808) 7.116 2.913 ( -3.293 2.489 -0.004) 4.128 2.913 ( 3.293 2.489 -0.004) 4.128 3.240 ( -2.855 -7.065 4.608) 8.905 3.240 ( 2.855 -7.065 4.608) 8.905 3.583 ( -6.450 -2.628 -2.438) 7.379 3.583 ( 6.450 -2.628 -2.438) 7.379 4.196 ( -5.745 -3.994 7.497) 10.255 4.196 ( 5.745 -3.994 7.497) 10.255 4.350 ( -3.128 9.579 -3.469) 10.658 4.350 ( 3.128 9.579 -3.469) 10.658 4.580 ( -4.404 -4.472 -5.355) 8.250 4.580 ( 4.404 -4.472 -5.355) 8.250 4.853 ( -2.779 4.777 -1.354) 5.690 4.853 ( 2.779 4.777 -1.354) 5.690 5.240 ( -3.157 -4.228 3.351) 6.250 5.240 ( 3.157 -4.228 3.351) 6.250 5.804 ( -0.332 16.461 -0.806) 16.484 5.804 ( 0.332 16.461 -0.806) 16.484 6.253 ( -0.823 -21.649 0.148) 21.665 6.253 ( 0.823 -21.649 0.148) 21.665 7.332 ( -0.554 -8.877 0.071) 8.894 7.332 ( 0.554 -8.877 0.071) 8.894 7.411 ( -4.425 -0.047 0.290) 4.434 7.411 ( 4.425 -0.047 0.290) 4.434 8.631 ( -9.423 -15.122 -0.158) 17.818 8.631 ( 9.423 -15.122 -0.158) 17.818 10.273 ( -2.919 13.648 0.024) 13.957 10.273 ( 2.919 13.648 0.024) 13.957 13.860 ( -1.437 -55.797 -0.036) 55.815 13.860 ( 1.437 -55.797 -0.036) 55.815 15.281 ( -3.144 -7.104 -0.010) 7.768 15.281 ( 3.144 -7.104 -0.010) 7.768 18.044 ( -1.727 15.821 0.016) 15.915 18.044 ( 1.727 15.821 0.016) 15.915 ======================= Grid point 211 (47/56) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.595 ( 8.316 8.316 2.723) 12.071 1.846 ( 7.253 7.253 -0.532) 10.270 1.855 ( 4.938 4.938 -1.960) 7.253 1.936 ( 11.383 11.383 1.493) 16.168 1.952 ( -1.133 -1.133 1.912) 2.495 2.174 ( 5.056 5.056 -5.981) 9.322 2.263 ( 0.590 0.590 4.835) 4.906 2.408 ( 4.844 4.844 -4.150) 8.010 2.667 ( 1.228 1.228 1.816) 2.513 2.932 ( -4.579 -4.579 -5.162) 8.281 2.971 ( 2.078 2.078 7.207) 7.784 3.305 ( 5.456 5.456 2.086) 7.993 3.367 ( 1.500 1.500 0.628) 2.212 3.842 ( 5.395 5.395 -6.600) 10.088 3.952 ( -2.980 -2.980 1.339) 4.423 4.047 ( -2.982 -2.982 -5.353) 6.815 4.330 ( 2.536 2.536 5.497) 6.563 4.394 ( 6.029 6.029 0.219) 8.529 4.687 ( 0.423 0.423 -1.568) 1.678 4.734 ( 1.598 1.598 5.807) 6.231 4.841 ( 3.576 3.576 0.460) 5.079 5.037 ( 1.542 1.542 -2.734) 3.496 5.056 ( -1.376 -1.376 0.996) 2.186 5.104 ( 0.919 0.919 -2.453) 2.776 5.381 ( 5.978 5.978 -0.082) 8.454 5.719 ( 0.536 0.536 -0.238) 0.794 6.207 ( 10.150 10.150 -0.633) 14.368 6.493 ( 10.009 10.009 -0.035) 14.155 6.563 ( -4.254 -4.254 0.124) 6.018 6.650 ( -2.045 -2.045 -0.047) 2.892 6.962 ( 7.111 7.111 0.103) 10.057 7.104 ( 8.706 8.706 -0.087) 12.312 8.586 ( -11.074 -11.074 4.288) 16.237 9.273 ( -16.012 -16.012 -5.547) 23.314 10.142 ( 10.344 10.344 6.535) 16.022 10.440 ( 4.912 4.912 -4.403) 8.224 13.887 ( -33.574 -33.574 0.002) 47.481 13.895 ( -33.599 -33.599 -0.002) 47.515 15.166 ( -2.493 -2.493 0.008) 3.526 15.491 ( -6.760 -6.760 -0.070) 9.560 18.137 ( 8.118 8.118 -2.201) 11.690 18.308 ( 3.719 3.719 2.190) 5.697 ======================= Grid point 212 (48/56) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.730 ( 6.817 -6.989 0.463) 9.774 1.948 ( 3.192 -2.263 -0.241) 3.920 1.970 ( 4.895 2.080 -1.176) 5.447 2.080 ( 12.561 0.514 2.800) 12.879 2.140 ( 8.530 6.099 -0.418) 10.495 2.274 ( 1.564 -0.736 1.315) 2.172 2.378 ( 13.470 3.273 -0.302) 13.866 2.563 ( 11.522 2.367 -5.315) 12.907 2.675 ( -0.254 6.225 2.976) 6.904 2.820 ( -6.236 -2.355 -4.312) 7.939 3.059 ( 5.453 -0.301 5.111) 7.480 3.342 ( -3.065 -2.121 1.845) 4.159 3.384 ( 1.755 0.800 2.916) 3.496 3.819 ( -4.833 2.942 1.195) 5.783 3.974 ( -3.721 -6.326 -5.345) 9.080 4.049 ( 9.909 -2.803 -8.531) 13.372 4.363 ( 0.123 0.050 8.658) 8.659 4.475 ( 1.072 6.985 1.089) 7.150 4.665 ( -2.320 4.931 -1.146) 5.569 4.713 ( -1.412 2.998 -4.539) 5.620 4.897 ( 0.688 -0.585 5.422) 5.497 5.012 ( -1.962 0.144 0.642) 2.069 5.077 ( 1.645 -2.888 -2.790) 4.340 5.115 ( 1.450 2.374 0.465) 2.820 5.508 ( 5.599 -11.961 -0.542) 13.218 5.716 ( -0.562 -16.163 -0.174) 16.173 6.252 ( -1.690 21.177 -0.393) 21.248 6.383 ( -5.375 13.733 0.062) 14.747 6.829 ( 14.792 -6.814 -0.047) 16.286 6.841 ( 15.554 -6.313 0.040) 16.786 7.128 ( 9.279 4.850 0.140) 10.471 7.294 ( 9.940 4.775 -0.049) 11.028 8.368 ( -10.149 -13.612 2.694) 17.191 8.922 ( -18.660 -17.252 -2.716) 25.557 10.323 ( 7.710 11.340 3.394) 14.127 10.511 ( 2.278 7.971 -2.834) 8.761 13.282 ( -27.510 -46.022 0.022) 53.618 13.284 ( -26.960 -47.198 -0.033) 54.355 15.138 ( -0.452 -2.527 0.006) 2.567 15.365 ( -5.917 -5.400 -0.044) 8.011 18.231 ( 2.125 7.650 -1.167) 8.025 18.328 ( -1.039 5.119 1.180) 5.355 ======================= Grid point 213 (49/56) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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 ( 8.753 -8.086 0.040) 11.916 1.992 ( 1.636 -3.927 0.040) 4.254 2.034 ( 2.000 -3.095 -0.103) 3.687 2.174 ( -2.609 -2.679 0.259) 3.749 2.338 ( 10.854 3.177 0.194) 11.311 2.394 ( 8.521 2.548 -3.871) 9.700 2.615 ( 2.492 3.357 4.466) 6.118 2.694 ( -5.899 1.361 -2.593) 6.586 2.706 ( 10.478 2.928 4.057) 11.612 2.833 ( 13.725 0.695 -5.136) 14.670 3.137 ( 1.114 -0.973 1.066) 1.824 3.239 ( -7.232 -4.217 4.388) 9.452 3.407 ( 2.052 -2.781 0.608) 3.509 3.696 ( -8.272 -0.730 -3.094) 8.862 3.960 ( 3.472 -6.831 3.423) 8.392 4.233 ( 1.614 -0.764 -1.350) 2.239 4.315 ( 2.035 -4.233 -0.115) 4.698 4.483 ( 0.986 5.370 1.741) 5.730 4.614 ( -3.560 4.023 -2.489) 5.920 4.658 ( -4.949 2.546 -8.430) 10.102 4.899 ( 0.683 1.712 4.402) 4.772 4.966 ( -2.307 2.091 1.735) 3.564 5.118 ( 2.422 -4.604 0.786) 5.261 5.151 ( 1.339 -1.848 0.448) 2.326 5.596 ( 3.673 -23.954 -0.409) 24.238 5.698 ( -1.368 -27.251 -0.060) 27.285 6.233 ( 0.165 23.241 -0.263) 23.243 6.304 ( -3.019 17.335 -0.070) 17.596 7.088 ( 9.982 -4.539 0.007) 10.966 7.096 ( 9.531 -4.877 0.073) 10.707 7.314 ( 9.146 3.087 0.195) 9.655 7.457 ( 5.247 3.085 0.138) 6.089 8.227 ( -2.838 -16.477 1.107) 16.756 8.567 ( -16.689 -17.634 -1.140) 24.306 10.444 ( 4.697 10.865 1.380) 11.917 10.532 ( -0.016 9.410 -1.308) 9.501 12.848 ( -15.662 -55.831 0.021) 57.986 12.854 ( -15.753 -56.807 -0.044) 58.951 15.146 ( 1.247 -2.725 0.001) 2.997 15.261 ( -4.550 -4.237 -0.022) 6.217 18.248 ( 0.244 6.916 -0.478) 6.936 18.292 ( -2.142 5.760 0.493) 6.165 ======================= Grid point 214 (50/56) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 2.007 ( -1.116 -1.638 0.016) 1.983 2.007 ( 1.116 -1.638 0.016) 1.983 2.089 ( -4.925 -8.295 -0.056) 9.647 2.089 ( 4.925 -8.295 -0.056) 9.647 2.498 ( -3.047 1.645 -2.509) 4.276 2.498 ( 3.047 1.645 -2.509) 4.276 2.586 ( -2.647 5.993 0.689) 6.587 2.586 ( 2.647 5.993 0.689) 6.587 2.962 ( -8.014 2.190 1.753) 8.491 2.962 ( 8.014 2.190 1.753) 8.491 3.111 ( -3.386 -5.437 2.569) 6.902 3.111 ( 3.386 -5.437 2.569) 6.902 3.516 ( -8.617 -3.770 -4.162) 10.286 3.516 ( 8.617 -3.770 -4.162) 10.286 4.092 ( -8.736 -4.603 8.447) 12.995 4.092 ( 8.736 -4.603 8.447) 12.995 4.484 ( -6.326 -3.493 -8.962) 11.512 4.484 ( 6.326 -3.493 -8.962) 11.512 4.550 ( -0.267 7.350 -1.518) 7.510 4.550 ( 0.267 7.350 -1.518) 7.510 4.927 ( -1.802 2.154 2.675) 3.878 4.927 ( 1.802 2.154 2.675) 3.878 5.155 ( -0.980 -3.948 1.171) 4.233 5.155 ( 0.980 -3.948 1.171) 4.233 5.659 ( -2.635 -29.344 -0.106) 29.462 5.659 ( 2.635 -29.344 -0.106) 29.462 6.256 ( -1.923 21.210 -0.191) 21.297 6.256 ( 1.923 21.210 -0.191) 21.297 7.192 ( -0.206 -4.084 0.059) 4.089 7.192 ( 0.206 -4.084 0.059) 4.089 7.460 ( -4.676 2.841 0.283) 5.478 7.460 ( 4.676 2.841 0.283) 5.478 8.296 ( -9.680 -17.959 -0.135) 20.403 8.296 ( 9.680 -17.959 -0.135) 20.403 10.511 ( -2.163 10.191 -0.015) 10.418 10.511 ( 2.163 10.191 -0.015) 10.418 12.692 ( -0.247 -59.983 -0.013) 59.983 12.692 ( 0.247 -59.983 -0.013) 59.983 15.187 ( -2.945 -3.310 -0.008) 4.430 15.187 ( 2.945 -3.310 -0.008) 4.430 18.259 ( -1.057 6.252 0.007) 6.341 18.259 ( 1.057 6.252 0.007) 6.341 ======================= Grid point 225 (51/56) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -4.617 -4.617 0.077) 6.529 1.905 ( -1.351 -1.351 -0.237) 1.925 2.010 ( 1.104 1.104 -0.584) 1.667 2.183 ( -2.923 -2.923 -0.007) 4.133 2.192 ( 10.330 10.330 3.076) 14.929 2.364 ( 7.265 7.265 4.169) 11.088 2.501 ( 9.366 9.366 -7.167) 15.060 2.640 ( 4.961 4.961 -4.497) 8.333 2.767 ( 1.327 1.327 0.864) 2.067 2.787 ( 1.127 1.127 -0.179) 1.604 3.106 ( 4.130 4.130 7.973) 9.883 3.277 ( -4.484 -4.484 3.023) 7.026 3.381 ( -1.317 -1.317 2.054) 2.773 3.829 ( -7.062 -7.062 -5.194) 11.256 3.862 ( -1.063 -1.063 -3.245) 3.577 4.050 ( 4.985 4.985 -7.373) 10.202 4.334 ( -3.666 -3.666 8.565) 10.012 4.553 ( 0.485 0.485 -3.212) 3.284 4.711 ( 0.560 0.560 -1.215) 1.451 4.784 ( 1.011 1.011 6.690) 6.841 4.816 ( -2.838 -2.838 -1.683) 4.353 5.009 ( 0.337 0.337 1.140) 1.236 5.074 ( 0.331 0.331 -2.458) 2.502 5.117 ( -1.529 -1.529 0.244) 2.176 5.269 ( -10.555 -10.555 -0.064) 14.927 5.410 ( -13.583 -13.583 -0.554) 19.217 6.607 ( 9.782 9.782 -0.306) 13.837 6.630 ( 6.727 6.727 0.059) 9.514 6.811 ( 7.733 7.733 -0.037) 10.936 6.837 ( 7.906 7.906 0.127) 11.181 7.239 ( 6.418 6.418 0.188) 9.078 7.404 ( 6.269 6.269 -0.147) 8.867 8.107 ( -12.237 -12.237 1.690) 17.388 8.564 ( -18.378 -18.378 -1.428) 26.030 10.506 ( 7.340 7.340 1.826) 10.540 10.629 ( 4.082 4.082 -1.726) 6.026 12.425 ( -38.693 -38.693 -0.002) 54.720 12.431 ( -38.756 -38.756 0.001) 54.809 15.109 ( -0.631 -0.631 0.010) 0.893 15.267 ( -4.534 -4.534 -0.027) 6.412 18.313 ( 1.404 1.404 -0.642) 2.087 18.368 ( -0.414 -0.414 0.650) 0.875 ======================= Grid point 226 (52/56) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.626 ( 10.101 -14.235 0.045) 17.455 1.904 ( 1.220 -4.199 -0.075) 4.373 1.999 ( -1.933 -1.939 -0.113) 2.740 2.078 ( -7.859 -7.241 -0.179) 10.687 2.420 ( 10.541 5.410 0.962) 11.888 2.488 ( 5.828 5.262 -0.621) 7.876 2.641 ( 0.857 0.724 -0.383) 1.186 2.728 ( 5.418 2.259 -2.159) 6.254 2.811 ( 1.732 4.746 1.160) 5.184 2.872 ( 10.118 4.040 -0.467) 10.905 3.157 ( -6.965 -2.459 5.092) 8.971 3.170 ( -0.611 2.240 5.329) 5.812 3.358 ( 0.904 -2.395 -3.511) 4.345 3.642 ( -10.663 -5.393 -4.847) 12.895 3.888 ( 4.316 0.191 1.491) 4.570 4.206 ( -5.723 -2.865 5.665) 8.547 4.217 ( 7.173 -3.668 -5.993) 10.041 4.515 ( -3.712 -1.832 -6.460) 7.673 4.678 ( -2.106 3.641 1.265) 4.392 4.738 ( -3.050 3.357 -2.625) 5.240 4.858 ( 3.194 -4.285 7.018) 8.821 4.989 ( -2.925 -0.172 4.269) 5.178 5.072 ( 0.521 -1.676 -2.632) 3.164 5.106 ( -0.064 -5.470 -0.497) 5.493 5.117 ( -4.596 -19.775 -0.075) 20.302 5.202 ( -7.325 -19.951 -1.390) 21.299 6.665 ( 0.512 19.084 -0.151) 19.091 6.671 ( 0.231 17.170 0.009) 17.171 7.044 ( 10.427 -0.198 -0.017) 10.429 7.051 ( 9.573 -0.016 0.095) 9.574 7.377 ( 7.357 3.400 0.216) 8.107 7.522 ( 4.368 3.499 -0.052) 5.597 7.918 ( -5.485 -14.151 0.760) 15.196 8.220 ( -15.962 -16.766 -0.678) 23.159 10.617 ( 4.069 6.756 0.754) 7.923 10.677 ( 0.947 5.318 -0.798) 5.461 11.809 ( -22.517 -47.564 -0.009) 52.624 11.811 ( -22.722 -47.397 0.004) 52.562 15.110 ( 0.690 -1.126 0.008) 1.321 15.189 ( -3.322 -3.159 -0.010) 4.584 18.316 ( -0.470 0.664 -0.272) 0.858 18.340 ( -1.812 -0.154 0.277) 1.839 ======================= Grid point 227 (53/56) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -12.320 -13.119 -0.091) 17.997 1.869 ( 12.320 -13.119 -0.091) 17.997 1.950 ( -2.496 -4.092 -0.003) 4.793 1.950 ( 2.496 -4.092 -0.003) 4.793 2.541 ( -2.511 2.809 -2.059) 4.293 2.541 ( 2.511 2.809 -2.059) 4.293 2.694 ( -5.542 3.776 0.909) 6.767 2.694 ( 5.542 3.776 0.909) 6.767 2.966 ( -9.676 -1.706 5.568) 11.293 2.966 ( 9.676 -1.706 5.568) 11.293 3.081 ( -7.827 2.912 -0.866) 8.396 3.081 ( 7.827 2.912 -0.866) 8.396 3.451 ( -7.823 -2.657 -4.837) 9.574 3.451 ( 7.823 -2.657 -4.837) 9.574 4.025 ( -8.941 -2.195 6.844) 11.471 4.025 ( 8.941 -2.195 6.844) 11.471 4.403 ( -7.965 -4.214 -9.130) 12.828 4.403 ( 7.965 -4.214 -9.130) 12.828 4.677 ( -2.141 5.087 0.251) 5.525 4.677 ( 2.141 5.087 0.251) 5.525 4.923 ( -3.390 -2.731 5.670) 7.148 4.923 ( 3.390 -2.731 5.670) 7.148 5.075 ( -0.480 -18.721 0.024) 18.727 5.075 ( 0.480 -18.721 0.024) 18.727 5.119 ( -1.748 -8.307 -2.136) 8.754 5.119 ( 1.748 -8.307 -2.136) 8.754 6.671 ( -0.170 18.971 -0.066) 18.972 6.671 ( 0.170 18.971 -0.066) 18.972 7.151 ( -0.045 -0.470 0.049) 0.475 7.151 ( 0.045 -0.470 0.049) 0.475 7.510 ( -5.195 2.133 0.241) 5.621 7.510 ( 5.195 2.133 0.241) 5.621 7.960 ( -9.364 -15.173 -0.146) 17.831 7.960 ( 9.364 -15.173 -0.146) 17.831 10.671 ( -1.486 6.100 -0.037) 6.279 10.671 ( 1.486 6.100 -0.037) 6.279 11.581 ( -0.043 -50.802 -0.005) 50.802 11.581 ( 0.043 -50.802 -0.005) 50.802 15.136 ( -1.995 -1.985 0.001) 2.814 15.136 ( 1.995 -1.985 0.001) 2.814 18.314 ( -0.584 0.126 0.002) 0.598 18.314 ( 0.584 0.126 0.002) 0.598 ======================= Grid point 239 (54/56) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.468 ( -0.074 -0.074 0.095) 0.141 1.849 ( -1.075 -1.075 -0.098) 1.524 1.879 ( -12.732 -12.732 -0.061) 18.006 1.938 ( -3.926 -3.926 -0.119) 5.553 2.554 ( 7.176 7.176 1.374) 10.240 2.566 ( 3.187 3.187 1.472) 4.742 2.642 ( -0.581 -0.581 -1.903) 2.073 2.815 ( 5.953 5.953 -5.445) 10.027 2.829 ( -2.324 -2.324 0.441) 3.315 2.971 ( 3.716 3.716 2.880) 5.992 3.107 ( -0.431 -0.431 7.320) 7.346 3.256 ( 3.105 3.105 7.438) 8.637 3.308 ( -1.173 -1.173 -9.231) 9.379 3.516 ( -6.349 -6.349 -0.860) 9.019 3.929 ( 3.038 3.038 -1.906) 4.700 4.113 ( -5.430 -5.430 6.715) 10.201 4.218 ( 3.263 3.263 -7.411) 8.730 4.443 ( -5.046 -5.046 -8.795) 11.326 4.731 ( 1.250 1.250 1.732) 2.475 4.754 ( -9.944 -9.944 1.719) 14.168 4.771 ( -11.104 -11.104 -0.172) 15.704 4.772 ( 0.356 0.356 -0.238) 0.557 4.868 ( -4.328 -4.328 6.719) 9.089 4.950 ( -3.394 -3.394 6.397) 7.997 5.094 ( 0.508 0.508 -3.385) 3.460 5.100 ( -0.177 -0.177 -4.232) 4.240 6.902 ( 5.538 5.538 0.095) 7.833 6.919 ( 5.335 5.335 -0.037) 7.546 7.095 ( 5.603 5.603 -0.059) 7.925 7.105 ( 5.152 5.152 0.036) 7.287 7.451 ( 4.127 4.127 0.221) 5.841 7.595 ( 3.468 3.468 -0.192) 4.909 7.692 ( -7.821 -7.821 0.505) 11.072 7.928 ( -12.513 -12.513 -0.392) 17.701 10.716 ( 3.436 3.436 0.301) 4.869 10.747 ( 1.903 1.903 -0.384) 2.719 11.048 ( -27.910 -27.910 -0.003) 39.471 11.051 ( -28.014 -28.014 0.003) 39.618 15.098 ( -0.064 -0.064 0.011) 0.091 15.137 ( -2.067 -2.067 0.001) 2.922 18.305 ( -1.067 -1.067 -0.119) 1.513 18.315 ( -1.656 -1.656 0.119) 2.345 ======================= Grid point 240 (55/56) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 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| 1.611 ( -12.624 -11.538 0.076) 17.103 1.611 ( 12.624 -11.538 0.076) 17.103 1.867 ( -2.673 -3.607 -0.076) 4.490 1.867 ( 2.673 -3.607 -0.076) 4.490 2.606 ( -1.607 3.470 -0.530) 3.861 2.606 ( 1.607 3.470 -0.530) 3.861 2.722 ( -7.134 -0.447 1.230) 7.253 2.722 ( 7.134 -0.447 1.230) 7.253 2.942 ( -5.279 -0.561 -1.353) 5.478 2.942 ( 5.279 -0.561 -1.353) 5.478 3.181 ( -5.995 6.451 3.569) 9.502 3.181 ( 5.995 6.451 3.569) 9.502 3.399 ( -5.893 -3.136 -1.271) 6.795 3.399 ( 5.893 -3.136 -1.271) 6.795 4.006 ( -4.925 0.133 2.274) 5.426 4.006 ( 4.925 0.133 2.274) 5.426 4.326 ( -6.548 -3.266 -8.295) 11.061 4.326 ( 6.548 -3.266 -8.295) 11.061 4.641 ( -0.691 -15.894 0.045) 15.909 4.641 ( 0.691 -15.894 0.045) 15.909 4.757 ( -1.421 2.599 1.215) 3.201 4.757 ( 1.421 2.599 1.215) 3.201 4.885 ( -2.845 -2.427 7.115) 8.038 4.885 ( 2.845 -2.427 7.115) 8.038 5.101 ( -0.107 -0.092 -3.751) 3.753 5.101 ( 0.107 -0.092 -3.751) 3.753 6.948 ( -0.529 8.202 0.058) 8.219 6.948 ( 0.529 8.202 0.058) 8.219 7.170 ( -0.160 2.491 -0.023) 2.497 7.170 ( 0.160 2.491 -0.023) 2.497 7.540 ( -4.996 0.656 0.242) 5.045 7.540 ( 4.996 0.656 0.242) 5.045 7.732 ( -7.517 -7.341 -0.199) 10.509 7.732 ( 7.517 -7.341 -0.199) 10.509 10.752 ( -0.461 -6.040 -0.023) 6.058 10.752 ( 0.461 -6.040 -0.023) 6.058 10.770 ( -0.232 -21.248 -0.023) 21.249 10.770 ( 0.232 -21.247 -0.023) 21.249 15.107 ( -0.973 -0.974 0.008) 1.377 15.107 ( 0.973 -0.974 0.008) 1.377 18.294 ( -0.253 -1.460 -0.000) 1.481 18.294 ( 0.253 -1.460 -0.000) 1.481 ======================= Grid point 259 (56/56) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.25e-05 1.25e-05 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 0.000 0.000 0.120) 0.120 1.484 ( 0.000 0.000 0.120) 0.120 1.829 ( 0.000 0.000 -0.090) 0.090 1.829 ( 0.000 0.000 -0.090) 0.090 2.654 ( -0.000 -0.000 1.192) 1.192 2.654 ( 0.000 0.000 1.192) 1.192 2.705 ( 0.000 0.000 0.729) 0.729 2.705 ( 0.000 0.000 0.729) 0.729 2.938 ( 0.000 0.000 -4.548) 4.548 2.938 ( 0.000 0.000 -4.548) 4.548 3.295 ( -0.000 -0.000 -0.483) 0.483 3.295 ( 0.000 0.000 -0.483) 0.483 3.324 ( 0.000 0.000 7.023) 7.023 3.324 ( 0.000 0.000 7.023) 7.023 4.013 ( 0.000 0.000 -1.145) 1.145 4.013 ( 0.000 0.000 -1.145) 1.145 4.291 ( 0.000 0.000 -7.474) 7.474 4.291 ( 0.000 0.000 -7.474) 7.474 4.472 ( 0.000 0.000 -0.000) 0.000 4.472 ( 0.000 0.000 -0.000) 0.000 4.787 ( 0.000 0.000 0.705) 0.705 4.787 ( 0.000 0.000 0.705) 0.705 4.857 ( 0.000 0.000 8.341) 8.341 4.857 ( 0.000 0.000 8.341) 8.341 5.100 ( 0.000 0.000 -4.095) 4.095 5.100 ( 0.000 0.000 -4.094) 4.094 7.015 ( 0.000 0.000 0.124) 0.124 7.015 ( 0.000 0.000 0.124) 0.124 7.210 ( 0.000 0.000 -0.074) 0.074 7.210 ( 0.000 0.000 -0.074) 0.074 7.539 ( 0.000 0.000 0.232) 0.232 7.539 ( 0.000 0.000 0.232) 0.232 7.669 ( 0.000 0.000 -0.210) 0.210 7.669 ( 0.000 0.000 -0.210) 0.210 10.459 ( 0.000 0.000 -0.000) 0.000 10.459 ( 0.000 0.000 -0.000) 0.000 10.783 ( 0.000 0.000 -0.046) 0.046 10.783 ( 0.000 0.000 -0.046) 0.046 15.098 ( 0.000 0.000 0.011) 0.011 15.098 ( 0.000 0.000 0.011) 0.011 18.277 ( 0.000 0.000 -0.001) 0.001 18.277 ( 0.000 0.000 -0.001) 0.001 =================== 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 3/18144 10.0 996.876 996.876 548.317 -0.000 -0.000 0.000 3/18144 20.0 120.428 120.428 59.035 -0.000 -0.000 0.000 3/18144 30.0 46.750 46.750 18.047 -0.000 -0.000 0.000 3/18144 40.0 26.733 26.733 9.055 -0.000 -0.000 0.000 3/18144 50.0 18.243 18.243 5.768 -0.000 -0.000 0.000 3/18144 60.0 13.788 13.788 4.192 -0.000 -0.000 0.000 3/18144 70.0 11.117 11.117 3.295 -0.000 -0.000 0.000 3/18144 80.0 9.359 9.359 2.722 -0.000 -0.000 0.000 3/18144 90.0 8.119 8.119 2.325 -0.000 -0.000 0.000 3/18144 100.0 7.198 7.198 2.034 -0.000 -0.000 0.000 3/18144 110.0 6.484 6.484 1.810 -0.000 -0.000 0.000 3/18144 120.0 5.913 5.913 1.632 -0.000 -0.000 0.000 3/18144 130.0 5.444 5.444 1.488 -0.000 -0.000 0.000 3/18144 140.0 5.052 5.052 1.368 -0.000 -0.000 0.000 3/18144 150.0 4.717 4.717 1.266 -0.000 -0.000 0.000 3/18144 160.0 4.427 4.427 1.179 -0.000 -0.000 0.000 3/18144 170.0 4.173 4.173 1.104 -0.000 -0.000 0.000 3/18144 180.0 3.948 3.948 1.038 -0.000 -0.000 0.000 3/18144 190.0 3.748 3.748 0.979 -0.000 -0.000 0.000 3/18144 200.0 3.568 3.568 0.927 -0.000 -0.000 0.000 3/18144 210.0 3.405 3.405 0.881 -0.000 -0.000 0.000 3/18144 220.0 3.257 3.257 0.839 -0.000 -0.000 0.000 3/18144 230.0 3.121 3.121 0.800 -0.000 -0.000 0.000 3/18144 240.0 2.997 2.997 0.766 -0.000 -0.000 0.000 3/18144 250.0 2.882 2.882 0.734 -0.000 -0.000 0.000 3/18144 260.0 2.776 2.776 0.704 -0.000 -0.000 0.000 3/18144 270.0 2.677 2.677 0.678 -0.000 -0.000 0.000 3/18144 280.0 2.586 2.586 0.653 -0.000 -0.000 0.000 3/18144 290.0 2.500 2.500 0.629 -0.000 -0.000 0.000 3/18144 300.0 2.420 2.420 0.608 -0.000 -0.000 0.000 3/18144 310.0 2.345 2.345 0.588 -0.000 -0.000 0.000 3/18144 320.0 2.274 2.274 0.569 -0.000 -0.000 0.000 3/18144 330.0 2.208 2.208 0.551 -0.000 -0.000 0.000 3/18144 340.0 2.145 2.145 0.535 -0.000 -0.000 0.000 3/18144 350.0 2.086 2.086 0.519 -0.000 -0.000 0.000 3/18144 360.0 2.030 2.030 0.505 -0.000 -0.000 0.000 3/18144 370.0 1.977 1.977 0.491 -0.000 -0.000 0.000 3/18144 380.0 1.926 1.926 0.478 -0.000 -0.000 0.000 3/18144 390.0 1.878 1.878 0.465 -0.000 -0.000 0.000 3/18144 400.0 1.833 1.833 0.453 -0.000 -0.000 0.000 3/18144 410.0 1.789 1.789 0.442 -0.000 -0.000 0.000 3/18144 420.0 1.748 1.748 0.432 -0.000 -0.000 0.000 3/18144 430.0 1.708 1.708 0.421 -0.000 -0.000 0.000 3/18144 440.0 1.670 1.670 0.412 -0.000 -0.000 0.000 3/18144 450.0 1.634 1.634 0.402 -0.000 -0.000 0.000 3/18144 460.0 1.600 1.600 0.394 -0.000 -0.000 0.000 3/18144 470.0 1.566 1.566 0.385 -0.000 -0.000 0.000 3/18144 480.0 1.534 1.534 0.377 -0.000 -0.000 0.000 3/18144 490.0 1.504 1.504 0.369 -0.000 -0.000 0.000 3/18144 500.0 1.474 1.474 0.362 -0.000 -0.000 0.000 3/18144 510.0 1.446 1.446 0.355 -0.000 -0.000 0.000 3/18144 520.0 1.419 1.419 0.348 -0.000 -0.000 0.000 3/18144 530.0 1.392 1.392 0.341 -0.000 -0.000 0.000 3/18144 540.0 1.367 1.367 0.335 -0.000 -0.000 0.000 3/18144 550.0 1.343 1.343 0.329 -0.000 -0.000 0.000 3/18144 560.0 1.319 1.319 0.323 -0.000 -0.000 0.000 3/18144 570.0 1.296 1.296 0.317 -0.000 -0.000 0.000 3/18144 580.0 1.274 1.274 0.312 -0.000 -0.000 0.000 3/18144 590.0 1.253 1.253 0.306 -0.000 -0.000 0.000 3/18144 600.0 1.233 1.233 0.301 -0.000 -0.000 0.000 3/18144 610.0 1.213 1.213 0.296 -0.000 -0.000 0.000 3/18144 620.0 1.193 1.193 0.292 -0.000 -0.000 0.000 3/18144 630.0 1.175 1.175 0.287 -0.000 -0.000 0.000 3/18144 640.0 1.157 1.157 0.282 -0.000 -0.000 0.000 3/18144 650.0 1.139 1.139 0.278 -0.000 -0.000 0.000 3/18144 660.0 1.122 1.122 0.274 -0.000 -0.000 0.000 3/18144 670.0 1.106 1.106 0.270 -0.000 -0.000 0.000 3/18144 680.0 1.090 1.090 0.266 -0.000 -0.000 0.000 3/18144 690.0 1.074 1.074 0.262 -0.000 -0.000 0.000 3/18144 700.0 1.059 1.059 0.258 -0.000 -0.000 0.000 3/18144 710.0 1.044 1.044 0.254 -0.000 -0.000 0.000 3/18144 720.0 1.030 1.030 0.251 -0.000 -0.000 0.000 3/18144 730.0 1.016 1.016 0.247 -0.000 -0.000 0.000 3/18144 740.0 1.002 1.002 0.244 -0.000 -0.000 0.000 3/18144 750.0 0.989 0.989 0.241 -0.000 -0.000 0.000 3/18144 760.0 0.976 0.976 0.238 -0.000 -0.000 0.000 3/18144 770.0 0.964 0.964 0.235 -0.000 -0.000 0.000 3/18144 780.0 0.951 0.951 0.232 -0.000 -0.000 0.000 3/18144 790.0 0.939 0.939 0.229 -0.000 -0.000 0.000 3/18144 800.0 0.928 0.928 0.226 -0.000 -0.000 0.000 3/18144 810.0 0.916 0.916 0.223 -0.000 -0.000 0.000 3/18144 820.0 0.905 0.905 0.220 -0.000 -0.000 0.000 3/18144 830.0 0.895 0.895 0.218 -0.000 -0.000 0.000 3/18144 840.0 0.884 0.884 0.215 -0.000 -0.000 0.000 3/18144 850.0 0.874 0.874 0.212 -0.000 -0.000 0.000 3/18144 860.0 0.864 0.864 0.210 -0.000 -0.000 0.000 3/18144 870.0 0.854 0.854 0.208 -0.000 -0.000 0.000 3/18144 880.0 0.844 0.844 0.205 -0.000 -0.000 0.000 3/18144 890.0 0.835 0.835 0.203 -0.000 -0.000 0.000 3/18144 900.0 0.826 0.826 0.201 -0.000 -0.000 0.000 3/18144 910.0 0.817 0.817 0.198 -0.000 -0.000 0.000 3/18144 920.0 0.808 0.808 0.196 -0.000 -0.000 0.000 3/18144 930.0 0.799 0.799 0.194 -0.000 -0.000 0.000 3/18144 940.0 0.791 0.791 0.192 -0.000 -0.000 0.000 3/18144 950.0 0.782 0.782 0.190 -0.000 -0.000 0.000 3/18144 960.0 0.774 0.774 0.188 -0.000 -0.000 0.000 3/18144 970.0 0.766 0.766 0.186 -0.000 -0.000 0.000 3/18144 980.0 0.759 0.759 0.184 -0.000 -0.000 0.000 3/18144 990.0 0.751 0.751 0.182 -0.000 -0.000 0.000 3/18144 1000.0 0.744 0.744 0.181 -0.000 -0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:01:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|