----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:27:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.807410870729187 0.000000000000000 0.000000000000000 b -3.903705435364594 6.761416151834259 0.000000000000000 c 0.000000000000000 0.000000000000000 7.100737939999999 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 *2 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 3 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 *4 I 0.35021142660853 0.35021142660853 0.74910395795319 126.904 5 I 0.64978857339147 0.64978857339147 0.25089604204680 126.904 6 I 0.64978857339147 0.00000000000000 0.74910395795319 126.904 7 I 0.35021142660853 0.00000000000000 0.25089604204680 126.904 8 I 0.00000000000000 0.35021142660853 0.25089604204680 126.904 9 I 0.00000000000000 0.64978857339147 0.74910395795319 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.807410870729187 0.000000000000000 0.000000000000000 b -3.903705435364594 6.761416151834259 0.000000000000000 c 0.000000000000000 0.000000000000000 7.100737939999999 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 *2 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 2 3 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 3 *4 I 0.35021142660853 0.35021142660853 0.74910395795319 126.904 > 4 5 I 0.64978857339147 0.64978857339147 0.25089604204680 126.904 > 5 6 I 0.64978857339147 0.00000000000000 0.74910395795319 126.904 > 6 7 I 0.35021142660853 0.00000000000000 0.25089604204680 126.904 > 7 8 I 0.00000000000000 0.35021142660853 0.25089604204680 126.904 > 8 9 I 0.00000000000000 0.64978857339147 0.74910395795319 126.904 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.614821741458375 0.000000000000000 0.000000000000000 b -7.807410870729188 13.522832303668517 0.000000000000000 c 0.000000000000000 0.000000000000000 21.302213819999999 Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.33333333333333 87.620 > 1 6 Sr 0.50000000000000 0.00000000000000 0.33333333333333 87.620 > 1 7 Sr 0.00000000000000 0.50000000000000 0.33333333333333 87.620 > 1 8 Sr 0.50000000000000 0.50000000000000 0.33333333333333 87.620 > 1 9 Sr 0.00000000000000 0.00000000000000 0.66666666666667 87.620 > 1 10 Sr 0.50000000000000 0.00000000000000 0.66666666666667 87.620 > 1 11 Sr 0.00000000000000 0.50000000000000 0.66666666666667 87.620 > 1 12 Sr 0.50000000000000 0.50000000000000 0.66666666666667 87.620 > 1 *13 Ca 0.16666666666667 0.33333333333333 0.16666666666667 40.078 > 2 14 Ca 0.66666666666667 0.33333333333333 0.16666666666667 40.078 > 2 15 Ca 0.16666666666667 0.83333333333333 0.16666666666667 40.078 > 2 16 Ca 0.66666666666667 0.83333333333333 0.16666666666667 40.078 > 2 17 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 2 18 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 2 19 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 2 20 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 2 21 Ca 0.16666666666667 0.33333333333333 0.83333333333333 40.078 > 2 22 Ca 0.66666666666667 0.33333333333333 0.83333333333333 40.078 > 2 23 Ca 0.16666666666667 0.83333333333333 0.83333333333333 40.078 > 2 24 Ca 0.66666666666667 0.83333333333333 0.83333333333333 40.078 > 2 25 Ca 0.33333333333333 0.16666666666667 0.16666666666667 40.078 > 3 26 Ca 0.83333333333333 0.16666666666667 0.16666666666667 40.078 > 3 27 Ca 0.33333333333333 0.66666666666667 0.16666666666667 40.078 > 3 28 Ca 0.83333333333333 0.66666666666667 0.16666666666667 40.078 > 3 29 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 3 30 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 3 31 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 3 32 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 3 33 Ca 0.33333333333333 0.16666666666667 0.83333333333333 40.078 > 3 34 Ca 0.83333333333333 0.16666666666667 0.83333333333333 40.078 > 3 35 Ca 0.33333333333333 0.66666666666667 0.83333333333333 40.078 > 3 36 Ca 0.83333333333333 0.66666666666667 0.83333333333333 40.078 > 3 *37 I 0.17510571330426 0.17510571330426 0.24970131931773 126.904 > 4 38 I 0.67510571330426 0.17510571330426 0.24970131931773 126.904 > 4 39 I 0.17510571330426 0.67510571330426 0.24970131931773 126.904 > 4 40 I 0.67510571330426 0.67510571330426 0.24970131931773 126.904 > 4 41 I 0.17510571330426 0.17510571330426 0.58303465265106 126.904 > 4 42 I 0.67510571330426 0.17510571330426 0.58303465265106 126.904 > 4 43 I 0.17510571330426 0.67510571330426 0.58303465265106 126.904 > 4 44 I 0.67510571330426 0.67510571330426 0.58303465265106 126.904 > 4 45 I 0.17510571330426 0.17510571330426 0.91636798598440 126.904 > 4 46 I 0.67510571330426 0.17510571330426 0.91636798598440 126.904 > 4 47 I 0.17510571330426 0.67510571330426 0.91636798598440 126.904 > 4 48 I 0.67510571330426 0.67510571330426 0.91636798598440 126.904 > 4 49 I 0.32489428669574 0.32489428669574 0.08363201401560 126.904 > 5 50 I 0.82489428669574 0.32489428669574 0.08363201401560 126.904 > 5 51 I 0.32489428669574 0.82489428669574 0.08363201401560 126.904 > 5 52 I 0.82489428669574 0.82489428669574 0.08363201401560 126.904 > 5 53 I 0.32489428669574 0.32489428669574 0.41696534734893 126.904 > 5 54 I 0.82489428669574 0.32489428669574 0.41696534734893 126.904 > 5 55 I 0.32489428669574 0.82489428669574 0.41696534734893 126.904 > 5 56 I 0.82489428669574 0.82489428669574 0.41696534734893 126.904 > 5 57 I 0.32489428669574 0.32489428669574 0.75029868068227 126.904 > 5 58 I 0.82489428669574 0.32489428669574 0.75029868068227 126.904 > 5 59 I 0.32489428669574 0.82489428669574 0.75029868068227 126.904 > 5 60 I 0.82489428669574 0.82489428669574 0.75029868068227 126.904 > 5 61 I 0.32489428669574 0.00000000000000 0.24970131931773 126.904 > 6 62 I 0.82489428669574 0.00000000000000 0.24970131931773 126.904 > 6 63 I 0.32489428669574 0.50000000000000 0.24970131931773 126.904 > 6 64 I 0.82489428669574 0.50000000000000 0.24970131931773 126.904 > 6 65 I 0.32489428669574 0.00000000000000 0.58303465265106 126.904 > 6 66 I 0.82489428669574 0.00000000000000 0.58303465265106 126.904 > 6 67 I 0.32489428669574 0.50000000000000 0.58303465265106 126.904 > 6 68 I 0.82489428669574 0.50000000000000 0.58303465265106 126.904 > 6 69 I 0.32489428669574 0.00000000000000 0.91636798598440 126.904 > 6 70 I 0.82489428669574 0.00000000000000 0.91636798598440 126.904 > 6 71 I 0.32489428669574 0.50000000000000 0.91636798598440 126.904 > 6 72 I 0.82489428669574 0.50000000000000 0.91636798598440 126.904 > 6 73 I 0.17510571330426 0.00000000000000 0.08363201401560 126.904 > 7 74 I 0.67510571330426 0.00000000000000 0.08363201401560 126.904 > 7 75 I 0.17510571330426 0.50000000000000 0.08363201401560 126.904 > 7 76 I 0.67510571330426 0.50000000000000 0.08363201401560 126.904 > 7 77 I 0.17510571330426 0.00000000000000 0.41696534734893 126.904 > 7 78 I 0.67510571330426 0.00000000000000 0.41696534734893 126.904 > 7 79 I 0.17510571330426 0.50000000000000 0.41696534734893 126.904 > 7 80 I 0.67510571330426 0.50000000000000 0.41696534734893 126.904 > 7 81 I 0.17510571330426 0.00000000000000 0.75029868068227 126.904 > 7 82 I 0.67510571330426 0.00000000000000 0.75029868068227 126.904 > 7 83 I 0.17510571330426 0.50000000000000 0.75029868068227 126.904 > 7 84 I 0.67510571330426 0.50000000000000 0.75029868068227 126.904 > 7 85 I 0.00000000000000 0.17510571330426 0.08363201401560 126.904 > 8 86 I 0.50000000000000 0.17510571330426 0.08363201401560 126.904 > 8 87 I 0.00000000000000 0.67510571330426 0.08363201401560 126.904 > 8 88 I 0.50000000000000 0.67510571330426 0.08363201401560 126.904 > 8 89 I 0.00000000000000 0.17510571330426 0.41696534734893 126.904 > 8 90 I 0.50000000000000 0.17510571330426 0.41696534734893 126.904 > 8 91 I 0.00000000000000 0.67510571330426 0.41696534734893 126.904 > 8 92 I 0.50000000000000 0.67510571330426 0.41696534734893 126.904 > 8 93 I 0.00000000000000 0.17510571330426 0.75029868068227 126.904 > 8 94 I 0.50000000000000 0.17510571330426 0.75029868068227 126.904 > 8 95 I 0.00000000000000 0.67510571330426 0.75029868068227 126.904 > 8 96 I 0.50000000000000 0.67510571330426 0.75029868068227 126.904 > 8 97 I 0.00000000000000 0.32489428669574 0.24970131931773 126.904 > 9 98 I 0.50000000000000 0.32489428669574 0.24970131931773 126.904 > 9 99 I 0.00000000000000 0.82489428669574 0.24970131931773 126.904 > 9 100 I 0.50000000000000 0.82489428669574 0.24970131931773 126.904 > 9 101 I 0.00000000000000 0.32489428669574 0.58303465265106 126.904 > 9 102 I 0.50000000000000 0.32489428669574 0.58303465265106 126.904 > 9 103 I 0.00000000000000 0.82489428669574 0.58303465265106 126.904 > 9 104 I 0.50000000000000 0.82489428669574 0.58303465265106 126.904 > 9 105 I 0.00000000000000 0.32489428669574 0.91636798598440 126.904 > 9 106 I 0.50000000000000 0.32489428669574 0.91636798598440 126.904 > 9 107 I 0.00000000000000 0.82489428669574 0.91636798598440 126.904 > 9 108 I 0.50000000000000 0.82489428669574 0.91636798598440 126.904 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8563821 -0.0000000 0.0000000 0.0000000 3.8563821 0.0000000 0.0000000 0.0000000 3.8206878 -------------------------- Born effective charges -------------------------- 1 Sr 2.6237881 0.0000000 0.0000000 0.0000000 2.6237881 0.0000000 0.0000000 0.0000000 2.6639226 2 Ca 2.4373295 0.0000000 0.0000000 0.0000000 2.4373295 0.0000000 0.0000000 0.0000000 2.1146020 3 Ca 2.4373295 0.0000000 0.0000000 0.0000000 2.4373295 0.0000000 0.0000000 0.0000000 2.1146020 4 I -1.2655712 0.0274184 0.3202922 0.0274184 -1.2339112 0.5547624 0.3382693 0.5858997 -1.1488544 5 I -1.2655712 0.0274184 0.3202922 0.0274184 -1.2339112 0.5547624 0.3382693 0.5858997 -1.1488544 6 I -1.2180811 0.0000000 -0.6405845 0.0000000 -1.2814012 0.0000000 -0.6765387 -0.0000000 -1.1488544 7 I -1.2180811 0.0000000 -0.6405845 0.0000000 -1.2814012 0.0000000 -0.6765387 -0.0000000 -1.1488544 8 I -1.2655712 -0.0274184 0.3202922 -0.0274184 -1.2339112 -0.5547624 0.3382693 -0.5858997 -1.1488544 9 I -1.2655712 -0.0274184 0.3202922 -0.0274184 -1.2339112 -0.5547624 0.3382693 -0.5858997 -1.1488544 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 4806/4806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 420 Number of blocks in projector: 240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 68 Use standard eigh solver. Tree of FC basis block matrices: - (420, 411), data: False |-- (68, 65), data: True |-- (158, 156), data: True |-- (194, 190), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.013 Solver_block: 100 / 160 - Time: 0.307 Solver_block: 160 / 160 - Time: 0.217 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.541 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zx) -0.00000000 (zx) Permutation basis: 324/324 Permutation basis: 4806/4806 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 420 Number of blocks in projector: 240 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 68 Use standard eigh solver. Tree of FC basis block matrices: - (420, 411), data: False |-- (68, 65), data: True |-- (158, 156), data: True |-- (194, 190), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zx) -0.00000000 (zx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:27:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:27:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.807410870729187 0.000000000000000 0.000000000000000 b -3.903705435364594 6.761416151834259 0.000000000000000 c 0.000000000000000 0.000000000000000 7.100737939999999 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 2 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 3 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 4 I 0.35021142660853 0.35021142660853 0.74910395795319 126.904 5 I 0.64978857339147 0.64978857339147 0.25089604204680 126.904 6 I 0.64978857339147 0.00000000000000 0.74910395795319 126.904 7 I 0.35021142660853 0.00000000000000 0.25089604204680 126.904 8 I 0.00000000000000 0.35021142660853 0.25089604204680 126.904 9 I 0.00000000000000 0.64978857339147 0.74910395795319 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.614821741458375 0.000000000000000 0.000000000000000 b -7.807410870729188 13.522832303668517 0.000000000000000 c 0.000000000000000 0.000000000000000 21.302213819999999 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.33333333333333 87.620 > 1 6 Sr 0.50000000000000 0.00000000000000 0.33333333333333 87.620 > 1 7 Sr 0.00000000000000 0.50000000000000 0.33333333333333 87.620 > 1 8 Sr 0.50000000000000 0.50000000000000 0.33333333333333 87.620 > 1 9 Sr 0.00000000000000 0.00000000000000 0.66666666666667 87.620 > 1 10 Sr 0.50000000000000 0.00000000000000 0.66666666666667 87.620 > 1 11 Sr 0.00000000000000 0.50000000000000 0.66666666666667 87.620 > 1 12 Sr 0.50000000000000 0.50000000000000 0.66666666666667 87.620 > 1 13 Ca 0.16666666666667 0.33333333333333 0.16666666666667 40.078 > 13 14 Ca 0.66666666666667 0.33333333333333 0.16666666666667 40.078 > 13 15 Ca 0.16666666666667 0.83333333333333 0.16666666666667 40.078 > 13 16 Ca 0.66666666666667 0.83333333333333 0.16666666666667 40.078 > 13 17 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 13 18 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 13 19 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 13 20 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 13 21 Ca 0.16666666666667 0.33333333333333 0.83333333333333 40.078 > 13 22 Ca 0.66666666666667 0.33333333333333 0.83333333333333 40.078 > 13 23 Ca 0.16666666666667 0.83333333333333 0.83333333333333 40.078 > 13 24 Ca 0.66666666666667 0.83333333333333 0.83333333333333 40.078 > 13 25 Ca 0.33333333333333 0.16666666666667 0.16666666666667 40.078 > 25 26 Ca 0.83333333333333 0.16666666666667 0.16666666666667 40.078 > 25 27 Ca 0.33333333333333 0.66666666666667 0.16666666666667 40.078 > 25 28 Ca 0.83333333333333 0.66666666666667 0.16666666666667 40.078 > 25 29 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 25 30 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 25 31 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 25 32 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 25 33 Ca 0.33333333333333 0.16666666666667 0.83333333333333 40.078 > 25 34 Ca 0.83333333333333 0.16666666666667 0.83333333333333 40.078 > 25 35 Ca 0.33333333333333 0.66666666666667 0.83333333333333 40.078 > 25 36 Ca 0.83333333333333 0.66666666666667 0.83333333333333 40.078 > 25 37 I 0.17510571330426 0.17510571330426 0.24970131931773 126.904 > 37 38 I 0.67510571330426 0.17510571330426 0.24970131931773 126.904 > 37 39 I 0.17510571330426 0.67510571330426 0.24970131931773 126.904 > 37 40 I 0.67510571330426 0.67510571330426 0.24970131931773 126.904 > 37 41 I 0.17510571330426 0.17510571330426 0.58303465265106 126.904 > 37 42 I 0.67510571330426 0.17510571330426 0.58303465265106 126.904 > 37 43 I 0.17510571330426 0.67510571330426 0.58303465265106 126.904 > 37 44 I 0.67510571330426 0.67510571330426 0.58303465265106 126.904 > 37 45 I 0.17510571330426 0.17510571330426 0.91636798598440 126.904 > 37 46 I 0.67510571330426 0.17510571330426 0.91636798598440 126.904 > 37 47 I 0.17510571330426 0.67510571330426 0.91636798598440 126.904 > 37 48 I 0.67510571330426 0.67510571330426 0.91636798598440 126.904 > 37 49 I 0.32489428669574 0.32489428669574 0.08363201401560 126.904 > 49 50 I 0.82489428669574 0.32489428669574 0.08363201401560 126.904 > 49 51 I 0.32489428669574 0.82489428669574 0.08363201401560 126.904 > 49 52 I 0.82489428669574 0.82489428669574 0.08363201401560 126.904 > 49 53 I 0.32489428669574 0.32489428669574 0.41696534734893 126.904 > 49 54 I 0.82489428669574 0.32489428669574 0.41696534734893 126.904 > 49 55 I 0.32489428669574 0.82489428669574 0.41696534734893 126.904 > 49 56 I 0.82489428669574 0.82489428669574 0.41696534734893 126.904 > 49 57 I 0.32489428669574 0.32489428669574 0.75029868068227 126.904 > 49 58 I 0.82489428669574 0.32489428669574 0.75029868068227 126.904 > 49 59 I 0.32489428669574 0.82489428669574 0.75029868068227 126.904 > 49 60 I 0.82489428669574 0.82489428669574 0.75029868068227 126.904 > 49 61 I 0.32489428669574 0.00000000000000 0.24970131931773 126.904 > 61 62 I 0.82489428669574 0.00000000000000 0.24970131931773 126.904 > 61 63 I 0.32489428669574 0.50000000000000 0.24970131931773 126.904 > 61 64 I 0.82489428669574 0.50000000000000 0.24970131931773 126.904 > 61 65 I 0.32489428669574 0.00000000000000 0.58303465265106 126.904 > 61 66 I 0.82489428669574 0.00000000000000 0.58303465265106 126.904 > 61 67 I 0.32489428669574 0.50000000000000 0.58303465265106 126.904 > 61 68 I 0.82489428669574 0.50000000000000 0.58303465265106 126.904 > 61 69 I 0.32489428669574 0.00000000000000 0.91636798598440 126.904 > 61 70 I 0.82489428669574 0.00000000000000 0.91636798598440 126.904 > 61 71 I 0.32489428669574 0.50000000000000 0.91636798598440 126.904 > 61 72 I 0.82489428669574 0.50000000000000 0.91636798598440 126.904 > 61 73 I 0.17510571330426 0.00000000000000 0.08363201401560 126.904 > 73 74 I 0.67510571330426 0.00000000000000 0.08363201401560 126.904 > 73 75 I 0.17510571330426 0.50000000000000 0.08363201401560 126.904 > 73 76 I 0.67510571330426 0.50000000000000 0.08363201401560 126.904 > 73 77 I 0.17510571330426 0.00000000000000 0.41696534734893 126.904 > 73 78 I 0.67510571330426 0.00000000000000 0.41696534734893 126.904 > 73 79 I 0.17510571330426 0.50000000000000 0.41696534734893 126.904 > 73 80 I 0.67510571330426 0.50000000000000 0.41696534734893 126.904 > 73 81 I 0.17510571330426 0.00000000000000 0.75029868068227 126.904 > 73 82 I 0.67510571330426 0.00000000000000 0.75029868068227 126.904 > 73 83 I 0.17510571330426 0.50000000000000 0.75029868068227 126.904 > 73 84 I 0.67510571330426 0.50000000000000 0.75029868068227 126.904 > 73 85 I 0.00000000000000 0.17510571330426 0.08363201401560 126.904 > 85 86 I 0.50000000000000 0.17510571330426 0.08363201401560 126.904 > 85 87 I 0.00000000000000 0.67510571330426 0.08363201401560 126.904 > 85 88 I 0.50000000000000 0.67510571330426 0.08363201401560 126.904 > 85 89 I 0.00000000000000 0.17510571330426 0.41696534734893 126.904 > 85 90 I 0.50000000000000 0.17510571330426 0.41696534734893 126.904 > 85 91 I 0.00000000000000 0.67510571330426 0.41696534734893 126.904 > 85 92 I 0.50000000000000 0.67510571330426 0.41696534734893 126.904 > 85 93 I 0.00000000000000 0.17510571330426 0.75029868068227 126.904 > 85 94 I 0.50000000000000 0.17510571330426 0.75029868068227 126.904 > 85 95 I 0.00000000000000 0.67510571330426 0.75029868068227 126.904 > 85 96 I 0.50000000000000 0.67510571330426 0.75029868068227 126.904 > 85 97 I 0.00000000000000 0.32489428669574 0.24970131931773 126.904 > 97 98 I 0.50000000000000 0.32489428669574 0.24970131931773 126.904 > 97 99 I 0.00000000000000 0.82489428669574 0.24970131931773 126.904 > 97 100 I 0.50000000000000 0.82489428669574 0.24970131931773 126.904 > 97 101 I 0.00000000000000 0.32489428669574 0.58303465265106 126.904 > 97 102 I 0.50000000000000 0.32489428669574 0.58303465265106 126.904 > 97 103 I 0.00000000000000 0.82489428669574 0.58303465265106 126.904 > 97 104 I 0.50000000000000 0.82489428669574 0.58303465265106 126.904 > 97 105 I 0.00000000000000 0.32489428669574 0.91636798598440 126.904 > 97 106 I 0.50000000000000 0.32489428669574 0.91636798598440 126.904 > 97 107 I 0.00000000000000 0.82489428669574 0.91636798598440 126.904 > 97 108 I 0.50000000000000 0.82489428669574 0.91636798598440 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8563821 -0.0000000 0.0000000 0.0000000 3.8563821 0.0000000 0.0000000 0.0000000 3.8206878 -------------------------- Born effective charges -------------------------- 1 Sr 2.6237881 0.0000000 0.0000000 0.0000000 2.6237881 0.0000000 0.0000000 0.0000000 2.6639226 2 Ca 2.4373295 0.0000000 0.0000000 0.0000000 2.4373295 0.0000000 0.0000000 0.0000000 2.1146020 3 Ca 2.4373295 0.0000000 0.0000000 0.0000000 2.4373295 0.0000000 0.0000000 0.0000000 2.1146020 4 I -1.2655712 0.0274184 0.3202922 0.0274184 -1.2339112 0.5547624 0.3382693 0.5858997 -1.1488544 5 I -1.2655712 0.0274184 0.3202922 0.0274184 -1.2339112 0.5547624 0.3382693 0.5858997 -1.1488544 6 I -1.2180811 0.0000000 -0.6405845 0.0000000 -1.2814012 0.0000000 -0.6765387 -0.0000000 -1.1488544 7 I -1.2180811 0.0000000 -0.6405845 0.0000000 -1.2814012 0.0000000 -0.6765387 -0.0000000 -1.1488544 8 I -1.2655712 -0.0274184 0.3202922 -0.0274184 -1.2339112 -0.5547624 0.3382693 -0.5858997 -1.1488544 9 I -1.2655712 -0.0274184 0.3202922 -0.0274184 -1.2339112 -0.5547624 0.3382693 -0.5858997 -1.1488544 ---------------------------------------------------------------------------- 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[ 13, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxy) -0.00000001 (xxy) -0.00000001 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:27:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:27:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31m (162) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.807410870729187 0.000000000000000 0.000000000000000 b -3.903705435364594 6.761416151834259 0.000000000000000 c 0.000000000000000 0.000000000000000 7.100737939999999 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 2 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 3 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 4 I 0.35021142660853 0.35021142660853 0.74910395795319 126.904 5 I 0.64978857339147 0.64978857339147 0.25089604204680 126.904 6 I 0.64978857339147 0.00000000000000 0.74910395795319 126.904 7 I 0.35021142660853 0.00000000000000 0.25089604204680 126.904 8 I 0.00000000000000 0.35021142660853 0.25089604204680 126.904 9 I 0.00000000000000 0.64978857339147 0.74910395795319 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.614821741458375 0.000000000000000 0.000000000000000 b -7.807410870729188 13.522832303668517 0.000000000000000 c 0.000000000000000 0.000000000000000 21.302213819999999 Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.33333333333333 87.620 > 1 6 Sr 0.50000000000000 0.00000000000000 0.33333333333333 87.620 > 1 7 Sr 0.00000000000000 0.50000000000000 0.33333333333333 87.620 > 1 8 Sr 0.50000000000000 0.50000000000000 0.33333333333333 87.620 > 1 9 Sr 0.00000000000000 0.00000000000000 0.66666666666667 87.620 > 1 10 Sr 0.50000000000000 0.00000000000000 0.66666666666667 87.620 > 1 11 Sr 0.00000000000000 0.50000000000000 0.66666666666667 87.620 > 1 12 Sr 0.50000000000000 0.50000000000000 0.66666666666667 87.620 > 1 13 Ca 0.16666666666667 0.33333333333333 0.16666666666667 40.078 > 13 14 Ca 0.66666666666667 0.33333333333333 0.16666666666667 40.078 > 13 15 Ca 0.16666666666667 0.83333333333333 0.16666666666667 40.078 > 13 16 Ca 0.66666666666667 0.83333333333333 0.16666666666667 40.078 > 13 17 Ca 0.16666666666667 0.33333333333333 0.50000000000000 40.078 > 13 18 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 13 19 Ca 0.16666666666667 0.83333333333333 0.50000000000000 40.078 > 13 20 Ca 0.66666666666667 0.83333333333333 0.50000000000000 40.078 > 13 21 Ca 0.16666666666667 0.33333333333333 0.83333333333333 40.078 > 13 22 Ca 0.66666666666667 0.33333333333333 0.83333333333333 40.078 > 13 23 Ca 0.16666666666667 0.83333333333333 0.83333333333333 40.078 > 13 24 Ca 0.66666666666667 0.83333333333333 0.83333333333333 40.078 > 13 25 Ca 0.33333333333333 0.16666666666667 0.16666666666667 40.078 > 25 26 Ca 0.83333333333333 0.16666666666667 0.16666666666667 40.078 > 25 27 Ca 0.33333333333333 0.66666666666667 0.16666666666667 40.078 > 25 28 Ca 0.83333333333333 0.66666666666667 0.16666666666667 40.078 > 25 29 Ca 0.33333333333333 0.16666666666667 0.50000000000000 40.078 > 25 30 Ca 0.83333333333333 0.16666666666667 0.50000000000000 40.078 > 25 31 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 25 32 Ca 0.83333333333333 0.66666666666667 0.50000000000000 40.078 > 25 33 Ca 0.33333333333333 0.16666666666667 0.83333333333333 40.078 > 25 34 Ca 0.83333333333333 0.16666666666667 0.83333333333333 40.078 > 25 35 Ca 0.33333333333333 0.66666666666667 0.83333333333333 40.078 > 25 36 Ca 0.83333333333333 0.66666666666667 0.83333333333333 40.078 > 25 37 I 0.17510571330426 0.17510571330426 0.24970131931773 126.904 > 37 38 I 0.67510571330426 0.17510571330426 0.24970131931773 126.904 > 37 39 I 0.17510571330426 0.67510571330426 0.24970131931773 126.904 > 37 40 I 0.67510571330426 0.67510571330426 0.24970131931773 126.904 > 37 41 I 0.17510571330426 0.17510571330426 0.58303465265106 126.904 > 37 42 I 0.67510571330426 0.17510571330426 0.58303465265106 126.904 > 37 43 I 0.17510571330426 0.67510571330426 0.58303465265106 126.904 > 37 44 I 0.67510571330426 0.67510571330426 0.58303465265106 126.904 > 37 45 I 0.17510571330426 0.17510571330426 0.91636798598440 126.904 > 37 46 I 0.67510571330426 0.17510571330426 0.91636798598440 126.904 > 37 47 I 0.17510571330426 0.67510571330426 0.91636798598440 126.904 > 37 48 I 0.67510571330426 0.67510571330426 0.91636798598440 126.904 > 37 49 I 0.32489428669574 0.32489428669574 0.08363201401560 126.904 > 49 50 I 0.82489428669574 0.32489428669574 0.08363201401560 126.904 > 49 51 I 0.32489428669574 0.82489428669574 0.08363201401560 126.904 > 49 52 I 0.82489428669574 0.82489428669574 0.08363201401560 126.904 > 49 53 I 0.32489428669574 0.32489428669574 0.41696534734893 126.904 > 49 54 I 0.82489428669574 0.32489428669574 0.41696534734893 126.904 > 49 55 I 0.32489428669574 0.82489428669574 0.41696534734893 126.904 > 49 56 I 0.82489428669574 0.82489428669574 0.41696534734893 126.904 > 49 57 I 0.32489428669574 0.32489428669574 0.75029868068227 126.904 > 49 58 I 0.82489428669574 0.32489428669574 0.75029868068227 126.904 > 49 59 I 0.32489428669574 0.82489428669574 0.75029868068227 126.904 > 49 60 I 0.82489428669574 0.82489428669574 0.75029868068227 126.904 > 49 61 I 0.32489428669574 0.00000000000000 0.24970131931773 126.904 > 61 62 I 0.82489428669574 0.00000000000000 0.24970131931773 126.904 > 61 63 I 0.32489428669574 0.50000000000000 0.24970131931773 126.904 > 61 64 I 0.82489428669574 0.50000000000000 0.24970131931773 126.904 > 61 65 I 0.32489428669574 0.00000000000000 0.58303465265106 126.904 > 61 66 I 0.82489428669574 0.00000000000000 0.58303465265106 126.904 > 61 67 I 0.32489428669574 0.50000000000000 0.58303465265106 126.904 > 61 68 I 0.82489428669574 0.50000000000000 0.58303465265106 126.904 > 61 69 I 0.32489428669574 0.00000000000000 0.91636798598440 126.904 > 61 70 I 0.82489428669574 0.00000000000000 0.91636798598440 126.904 > 61 71 I 0.32489428669574 0.50000000000000 0.91636798598440 126.904 > 61 72 I 0.82489428669574 0.50000000000000 0.91636798598440 126.904 > 61 73 I 0.17510571330426 0.00000000000000 0.08363201401560 126.904 > 73 74 I 0.67510571330426 0.00000000000000 0.08363201401560 126.904 > 73 75 I 0.17510571330426 0.50000000000000 0.08363201401560 126.904 > 73 76 I 0.67510571330426 0.50000000000000 0.08363201401560 126.904 > 73 77 I 0.17510571330426 0.00000000000000 0.41696534734893 126.904 > 73 78 I 0.67510571330426 0.00000000000000 0.41696534734893 126.904 > 73 79 I 0.17510571330426 0.50000000000000 0.41696534734893 126.904 > 73 80 I 0.67510571330426 0.50000000000000 0.41696534734893 126.904 > 73 81 I 0.17510571330426 0.00000000000000 0.75029868068227 126.904 > 73 82 I 0.67510571330426 0.00000000000000 0.75029868068227 126.904 > 73 83 I 0.17510571330426 0.50000000000000 0.75029868068227 126.904 > 73 84 I 0.67510571330426 0.50000000000000 0.75029868068227 126.904 > 73 85 I 0.00000000000000 0.17510571330426 0.08363201401560 126.904 > 85 86 I 0.50000000000000 0.17510571330426 0.08363201401560 126.904 > 85 87 I 0.00000000000000 0.67510571330426 0.08363201401560 126.904 > 85 88 I 0.50000000000000 0.67510571330426 0.08363201401560 126.904 > 85 89 I 0.00000000000000 0.17510571330426 0.41696534734893 126.904 > 85 90 I 0.50000000000000 0.17510571330426 0.41696534734893 126.904 > 85 91 I 0.00000000000000 0.67510571330426 0.41696534734893 126.904 > 85 92 I 0.50000000000000 0.67510571330426 0.41696534734893 126.904 > 85 93 I 0.00000000000000 0.17510571330426 0.75029868068227 126.904 > 85 94 I 0.50000000000000 0.17510571330426 0.75029868068227 126.904 > 85 95 I 0.00000000000000 0.67510571330426 0.75029868068227 126.904 > 85 96 I 0.50000000000000 0.67510571330426 0.75029868068227 126.904 > 85 97 I 0.00000000000000 0.32489428669574 0.24970131931773 126.904 > 97 98 I 0.50000000000000 0.32489428669574 0.24970131931773 126.904 > 97 99 I 0.00000000000000 0.82489428669574 0.24970131931773 126.904 > 97 100 I 0.50000000000000 0.82489428669574 0.24970131931773 126.904 > 97 101 I 0.00000000000000 0.32489428669574 0.58303465265106 126.904 > 97 102 I 0.50000000000000 0.32489428669574 0.58303465265106 126.904 > 97 103 I 0.00000000000000 0.82489428669574 0.58303465265106 126.904 > 97 104 I 0.50000000000000 0.82489428669574 0.58303465265106 126.904 > 97 105 I 0.00000000000000 0.32489428669574 0.91636798598440 126.904 > 97 106 I 0.50000000000000 0.32489428669574 0.91636798598440 126.904 > 97 107 I 0.00000000000000 0.82489428669574 0.91636798598440 126.904 > 97 108 I 0.50000000000000 0.82489428669574 0.91636798598440 126.904 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8563821 -0.0000000 0.0000000 0.0000000 3.8563821 0.0000000 0.0000000 0.0000000 3.8206878 -------------------------- Born effective charges -------------------------- 1 Sr 2.6237881 0.0000000 0.0000000 0.0000000 2.6237881 0.0000000 0.0000000 0.0000000 2.6639226 2 Ca 2.4373295 0.0000000 0.0000000 0.0000000 2.4373295 0.0000000 0.0000000 0.0000000 2.1146020 3 Ca 2.4373295 0.0000000 0.0000000 0.0000000 2.4373295 0.0000000 0.0000000 0.0000000 2.1146020 4 I -1.2655712 0.0274184 0.3202922 0.0274184 -1.2339112 0.5547624 0.3382693 0.5858997 -1.1488544 5 I -1.2655712 0.0274184 0.3202922 0.0274184 -1.2339112 0.5547624 0.3382693 0.5858997 -1.1488544 6 I -1.2180811 0.0000000 -0.6405845 0.0000000 -1.2814012 0.0000000 -0.6765387 -0.0000000 -1.1488544 7 I -1.2180811 0.0000000 -0.6405845 0.0000000 -1.2814012 0.0000000 -0.6765387 -0.0000000 -1.1488544 8 I -1.2655712 -0.0274184 0.3202922 -0.0274184 -1.2339112 -0.5547624 0.3382693 -0.5858997 -1.1488544 9 I -1.2655712 -0.0274184 0.3202922 -0.0274184 -1.2339112 -0.5547624 0.3382693 -0.5858997 -1.1488544 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxy) -0.00000001 (xxy) -0.00000001 (xyx) Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) --------------------------- 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 ... [ 7 7 7 ] 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: 0.58, Number of G-points: 303, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.628 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 8.608 4.970 0.000) 9.940 0.315 ( 10.529 6.079 0.000) 12.158 0.545 ( 20.755 11.983 0.000) 23.966 0.711 ( 7.112 4.106 0.000) 8.212 0.992 ( -4.963 -2.865 0.000) 5.730 1.059 ( -0.034 -0.019 0.000) 0.039 1.103 ( 2.122 1.225 0.000) 2.451 1.185 ( 2.564 1.480 0.000) 2.961 1.209 ( 2.738 1.581 0.000) 3.161 1.425 ( -1.959 -1.131 0.000) 2.262 1.899 ( -10.271 -5.930 0.000) 11.860 1.902 ( -8.959 -5.172 0.000) 10.345 2.122 ( 0.354 0.204 0.000) 0.408 2.150 ( 0.390 0.225 0.000) 0.451 2.419 ( -2.651 -1.530 0.000) 3.061 2.494 ( -0.911 -0.526 0.000) 1.052 2.685 ( 5.423 3.131 0.000) 6.261 3.069 ( -5.269 -3.042 0.000) 6.084 3.297 ( 0.867 0.501 0.000) 1.001 3.475 ( 1.263 0.729 0.000) 1.458 3.732 ( 3.856 2.227 0.000) 4.453 4.659 ( 0.628 0.363 0.000) 0.725 4.913 ( -0.304 -0.176 0.000) 0.351 5.395 ( -1.052 -0.607 0.000) 1.215 5.445 ( 1.660 0.958 0.000) 1.916 5.646 ( -1.777 -1.026 0.000) 2.052 6.037 ( 0.096 0.056 0.000) 0.111 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 3.854 2.225 0.000) 4.451 0.539 ( 8.051 4.648 0.000) 9.297 0.844 ( -1.749 -1.010 0.000) 2.020 0.926 ( 7.752 4.475 0.000) 8.951 0.951 ( 5.140 2.968 0.000) 5.935 1.095 ( 3.711 2.142 0.000) 4.285 1.190 ( 2.493 1.439 0.000) 2.878 1.253 ( 3.207 1.852 0.000) 3.703 1.259 ( 1.486 0.858 0.000) 1.716 1.341 ( -3.750 -2.165 0.000) 4.330 1.695 ( -2.682 -1.549 0.000) 3.097 1.708 ( -5.167 -2.983 0.000) 5.966 2.118 ( -0.692 -0.400 0.000) 0.799 2.156 ( 0.199 0.115 0.000) 0.230 2.356 ( -3.063 -1.768 0.000) 3.536 2.413 ( -5.657 -3.266 0.000) 6.532 2.768 ( 0.286 0.165 0.000) 0.330 2.932 ( -4.244 -2.450 0.000) 4.900 3.312 ( 0.204 0.118 0.000) 0.235 3.517 ( 1.864 1.076 0.000) 2.152 3.828 ( 3.521 2.033 0.000) 4.066 4.684 ( 1.392 0.804 0.000) 1.608 4.902 ( -0.602 -0.348 0.000) 0.695 5.366 ( -1.147 -0.662 0.000) 1.325 5.397 ( -4.944 -2.855 0.000) 5.709 5.684 ( 4.241 2.449 0.000) 4.898 6.039 ( 0.017 0.010 0.000) 0.020 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 2.565 1.481 0.000) 2.962 0.623 ( -1.202 -0.694 0.000) 1.388 0.888 ( 6.992 4.037 0.000) 8.074 0.997 ( 1.110 0.641 0.000) 1.282 1.032 ( 0.730 0.421 0.000) 0.843 1.078 ( -4.991 -2.881 0.000) 5.763 1.095 ( -6.778 -3.913 0.000) 7.826 1.244 ( 1.988 1.148 0.000) 2.296 1.327 ( -0.954 -0.551 0.000) 1.102 1.397 ( 3.527 2.037 0.000) 4.073 1.718 ( 4.951 2.858 0.000) 5.717 1.820 ( 8.389 4.843 0.000) 9.687 2.075 ( -3.100 -1.790 0.000) 3.579 2.158 ( -0.173 -0.100 0.000) 0.200 2.252 ( -4.872 -2.813 0.000) 5.626 2.266 ( -4.350 -2.512 0.000) 5.023 2.703 ( -2.807 -1.621 0.000) 3.242 2.905 ( 0.328 0.190 0.000) 0.379 3.311 ( -0.094 -0.054 0.000) 0.109 3.552 ( 0.804 0.464 0.000) 0.929 3.888 ( 1.272 0.735 0.000) 1.469 4.719 ( 1.074 0.620 0.000) 1.240 4.885 ( -0.580 -0.335 0.000) 0.670 5.289 ( -2.779 -1.604 0.000) 3.209 5.345 ( -0.449 -0.259 0.000) 0.518 5.775 ( 2.265 1.308 0.000) 2.615 6.038 ( -0.026 -0.015 0.000) 0.030 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 2.279 3.948 1.247) 4.726 0.458 ( 5.475 9.482 4.585) 11.870 0.799 ( 4.060 7.032 1.363) 8.233 0.893 ( -3.075 -5.327 2.127) 6.508 0.926 ( 8.205 14.212 -8.350) 18.412 1.113 ( 3.390 5.872 -0.828) 6.831 1.148 ( 1.808 3.131 0.114) 3.618 1.235 ( -0.211 -0.365 -1.220) 1.291 1.241 ( 2.365 4.097 2.577) 5.387 1.372 ( -2.334 -4.042 0.840) 4.742 1.695 ( -5.347 -9.262 -7.922) 13.309 1.783 ( -3.076 -5.328 8.145) 10.207 2.107 ( -0.481 -0.834 0.163) 0.976 2.162 ( 0.103 0.178 2.831) 2.838 2.369 ( -1.469 -2.545 4.403) 5.294 2.481 ( -1.273 -2.206 -6.719) 7.186 2.730 ( 0.392 0.679 -4.523) 4.590 2.951 ( -4.335 -7.508 0.977) 8.724 3.320 ( 0.706 1.223 2.129) 2.555 3.518 ( 1.812 3.138 2.881) 4.629 3.794 ( 1.798 3.114 -0.433) 3.622 4.676 ( 0.743 1.287 0.574) 1.594 4.907 ( -0.185 -0.320 0.782) 0.865 5.321 ( -3.223 -5.583 5.855) 8.709 5.526 ( 2.479 4.294 1.000) 5.058 5.600 ( -0.914 -1.583 -8.936) 9.121 6.049 ( 0.526 0.912 -0.076) 1.055 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 1.708 3.450 0.702) 3.913 0.624 ( 2.498 2.534 2.269) 4.220 0.813 ( 1.570 -0.597 2.115) 2.701 0.882 ( 3.430 -2.799 -4.178) 6.088 1.066 ( -1.895 -1.051 1.263) 2.508 1.144 ( -4.696 -6.080 -2.990) 8.243 1.200 ( -1.302 6.360 3.246) 7.258 1.254 ( -0.857 0.261 3.118) 3.244 1.327 ( 2.216 1.265 0.526) 2.605 1.361 ( 3.752 8.537 -3.218) 9.865 1.615 ( 4.929 -1.404 -5.112) 7.239 1.803 ( 3.907 8.835 6.345) 11.558 2.090 ( -0.095 -1.519 0.461) 1.591 2.143 ( -1.365 -2.221 1.540) 3.028 2.303 ( -3.843 -2.030 5.642) 7.121 2.390 ( -6.054 0.299 -8.883) 10.754 2.700 ( -2.097 -5.650 -2.589) 6.559 2.809 ( 1.236 -9.132 -1.807) 9.391 3.338 ( -0.437 1.628 2.373) 2.910 3.586 ( 0.158 5.097 3.031) 5.932 3.848 ( 2.309 -0.386 0.786) 2.469 4.712 ( 1.147 1.730 1.124) 2.360 4.899 ( -0.649 0.224 0.863) 1.103 5.195 ( -1.229 -8.829 5.033) 10.237 5.509 ( -6.201 6.151 -5.274) 10.203 5.676 ( 6.714 -2.144 -1.534) 7.214 6.068 ( -0.432 2.212 -1.431) 2.670 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( -1.053 1.823 0.638) 2.200 0.612 ( 0.068 -0.118 0.954) 0.964 0.897 ( 2.587 -4.480 -5.642) 7.655 0.930 ( 1.638 -2.837 3.265) 4.625 0.987 ( 1.660 -2.875 1.692) 3.726 0.998 ( 0.773 -1.339 -0.939) 1.809 1.210 ( -3.782 6.550 5.409) 9.299 1.288 ( -1.095 1.897 -0.746) 2.314 1.315 ( 0.022 -0.038 2.442) 2.443 1.444 ( -2.591 4.488 -3.684) 6.358 1.751 ( 0.580 -1.005 3.976) 4.142 1.910 ( -0.535 0.926 -10.420) 10.474 2.099 ( -3.046 5.276 8.217) 10.229 2.104 ( 1.904 -3.298 1.416) 4.063 2.204 ( -0.448 0.777 4.073) 4.171 2.328 ( -3.042 5.270 -8.908) 10.788 2.621 ( 3.212 -5.563 3.618) 7.372 2.787 ( 5.571 -9.649 -6.961) 13.137 3.342 ( -1.032 1.788 2.513) 3.252 3.616 ( -2.870 4.970 2.602) 6.301 3.867 ( 1.512 -2.618 1.353) 3.312 4.737 ( -0.523 0.905 1.351) 1.708 4.892 ( -0.649 1.125 0.938) 1.602 5.129 ( 4.302 -7.452 4.243) 9.594 5.483 ( -4.119 7.134 -5.212) 9.748 5.730 ( 2.475 -4.287 -0.462) 4.971 6.076 ( -1.439 2.493 -2.184) 3.613 ======================= Grid point 17 (8/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 2.032 3.519 1.253) 4.252 0.613 ( -1.558 -2.699 1.946) 3.674 0.844 ( -0.402 -0.697 -6.256) 6.308 0.859 ( 2.595 4.494 2.253) 5.657 0.971 ( -2.712 -4.698 3.307) 6.353 0.991 ( -3.814 -6.606 -0.960) 7.688 1.277 ( 0.718 1.244 4.140) 4.382 1.291 ( 1.322 2.289 1.409) 2.995 1.327 ( -0.575 -0.996 0.146) 1.160 1.617 ( 5.668 9.818 0.026) 11.337 1.622 ( 2.039 3.532 0.599) 4.122 1.923 ( -2.129 -3.687 -6.691) 7.931 2.063 ( -0.488 -0.846 0.919) 1.341 2.153 ( 4.341 7.518 4.607) 9.828 2.270 ( -1.172 -2.030 4.879) 5.413 2.419 ( 1.581 2.739 -6.988) 7.670 2.581 ( -4.978 -8.622 6.155) 11.705 2.584 ( -3.543 -6.136 -10.968) 13.058 3.362 ( 0.329 0.570 2.111) 2.211 3.699 ( 2.711 4.695 3.254) 6.323 3.813 ( -1.484 -2.570 2.025) 3.592 4.748 ( 0.714 1.237 1.861) 2.347 4.920 ( 1.090 1.888 1.641) 2.728 5.032 ( -3.388 -5.868 3.280) 7.528 5.598 ( 0.767 1.329 -4.477) 4.733 5.643 ( 0.007 0.013 -1.279) 1.280 6.107 ( 0.632 1.094 -2.903) 3.166 ======================= Grid point 55 (9/44) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 0.000 -0.000 14.514) 14.514 0.305 ( 0.000 -0.000 14.514) 14.514 0.462 ( 0.000 0.000 19.828) 19.828 0.874 ( -0.000 -0.000 9.109) 9.109 0.968 ( -0.000 -0.000 -5.461) 5.461 0.968 ( 0.000 0.000 -5.461) 5.461 1.144 ( 0.000 0.000 2.034) 2.034 1.212 ( 0.000 -0.000 5.071) 5.071 1.212 ( -0.000 0.000 5.071) 5.071 1.445 ( -0.000 -0.000 0.322) 0.322 1.965 ( 0.000 -0.000 -8.670) 8.670 1.965 ( 0.000 0.000 -8.670) 8.670 2.077 ( 0.000 0.000 -1.256) 1.256 2.077 ( 0.000 -0.000 -1.256) 1.256 2.508 ( 0.000 0.000 1.168) 1.168 2.508 ( 0.000 0.000 1.168) 1.168 2.559 ( -0.000 -0.000 -0.631) 0.631 3.005 ( -0.000 -0.000 -12.117) 12.117 3.485 ( 0.000 -0.000 2.221) 2.221 3.485 ( 0.000 0.000 2.221) 2.221 3.795 ( 0.000 0.000 5.510) 5.510 4.653 ( 0.000 0.000 0.113) 0.113 4.922 ( 0.000 -0.000 0.486) 0.486 4.922 ( 0.000 0.000 0.486) 0.486 5.412 ( 0.000 0.000 0.315) 0.315 5.412 ( 0.000 0.000 0.315) 0.315 6.400 ( 0.000 0.000 0.029) 0.029 ======================= Grid point 56 (10/44) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 7.148 5.899 5.236) 10.645 0.394 ( 0.521 9.743 11.405) 15.009 0.620 ( 8.692 0.838 7.000) 11.192 0.840 ( 3.905 -3.238 3.684) 6.269 0.966 ( -1.790 5.457 -0.994) 5.828 1.064 ( 3.335 -1.134 0.279) 3.533 1.089 ( 2.884 -2.674 2.789) 4.822 1.225 ( -0.331 3.645 4.239) 5.601 1.283 ( 3.092 1.679 4.353) 5.597 1.424 ( -2.253 -0.631 0.480) 2.388 1.732 ( -7.722 -8.805 -9.567) 15.122 1.995 ( -5.652 -0.839 2.829) 6.376 2.107 ( 0.990 0.213 -1.621) 1.911 2.132 ( 1.570 4.792 -3.303) 6.028 2.366 ( -7.804 -0.806 -2.049) 8.109 2.521 ( 1.769 -4.632 0.887) 5.037 2.650 ( 4.972 0.105 -3.084) 5.852 2.975 ( -2.129 -0.271 -8.446) 8.715 3.393 ( -3.417 -1.713 6.118) 7.214 3.500 ( -0.662 3.535 2.543) 4.404 3.765 ( 1.102 -0.374 2.685) 2.927 4.660 ( 0.430 0.658 0.093) 0.791 4.919 ( -0.923 1.171 0.583) 1.601 5.221 ( 5.226 6.546 -11.739) 14.421 5.439 ( 2.154 1.744 -0.380) 2.798 5.510 ( 10.847 -0.035 -2.131) 11.054 6.190 ( -11.073 -6.928 5.198) 14.057 ======================= Grid point 57 (11/44) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 2.010 2.507 6.500) 7.251 0.554 ( 3.458 7.104 1.133) 7.982 0.823 ( 6.924 5.605 -3.120) 9.439 0.885 ( 5.035 1.388 0.067) 5.223 0.967 ( 0.931 -3.977 1.443) 4.332 1.047 ( 0.038 0.399 -5.047) 5.063 1.213 ( 3.552 -1.626 0.792) 3.986 1.232 ( -3.717 0.196 0.953) 3.842 1.340 ( -2.749 1.674 -0.053) 3.219 1.351 ( 0.366 2.661 3.348) 4.292 1.605 ( 3.563 -6.513 0.852) 7.473 1.894 ( -4.638 4.846 9.793) 11.870 2.109 ( -0.701 -1.423 -2.227) 2.734 2.160 ( -2.267 3.575 0.320) 4.245 2.223 ( -4.869 -3.379 -6.759) 8.990 2.484 ( -0.456 -3.189 2.356) 3.991 2.717 ( 4.887 -5.311 -4.936) 8.744 2.911 ( -4.346 -1.072 -1.469) 4.711 3.356 ( -1.157 1.331 3.118) 3.582 3.532 ( -0.487 4.168 1.935) 4.621 3.803 ( 1.688 1.294 -2.399) 3.206 4.684 ( 0.863 1.635 0.019) 1.849 4.913 ( -0.911 0.675 0.987) 1.503 5.248 ( -4.466 4.512 -6.383) 9.003 5.465 ( 0.688 -3.997 2.254) 4.640 5.685 ( 7.567 -1.436 -0.438) 7.714 5.994 ( -3.887 -2.759 -3.582) 5.962 ======================= Grid point 58 (12/44) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 1.610 1.460 4.671) 5.152 0.618 ( -0.255 0.713 -0.576) 0.952 0.885 ( -0.834 2.789 -1.147) 3.129 0.957 ( 0.511 -6.250 -3.112) 7.000 0.996 ( 2.375 0.251 -2.042) 3.143 1.061 ( 0.751 4.800 0.652) 4.902 1.150 ( -4.026 0.568 -0.576) 4.107 1.225 ( 1.674 -0.343 -1.004) 1.982 1.332 ( -2.900 1.391 1.483) 3.542 1.442 ( 5.558 4.586 2.727) 7.704 1.618 ( 3.811 -2.472 -2.360) 5.119 1.841 ( -6.964 -4.845 -4.222) 9.476 2.113 ( 3.202 3.347 2.830) 5.427 2.155 ( -1.457 2.633 -0.099) 3.011 2.169 ( -1.013 1.137 1.766) 2.332 2.456 ( 1.497 -3.875 9.462) 10.334 2.691 ( -2.218 -3.090 -2.039) 4.316 2.838 ( 0.702 -3.981 -3.954) 5.654 3.357 ( -0.989 1.934 2.725) 3.485 3.561 ( -1.055 3.427 1.280) 3.808 3.838 ( 0.101 1.666 -4.914) 5.189 4.718 ( 0.359 1.821 -0.047) 1.856 4.901 ( -0.925 0.573 1.481) 1.838 5.208 ( -5.459 6.507 -4.886) 9.798 5.411 ( 2.814 -8.990 3.518) 10.056 5.762 ( 1.570 0.596 -1.181) 2.053 5.960 ( 1.401 -2.240 -7.227) 7.695 ======================= Grid point 63 (13/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 1.905 3.300 5.373) 6.587 0.594 ( 3.807 6.593 7.849) 10.935 0.761 ( 7.293 12.631 -5.005) 15.421 0.798 ( 0.134 0.231 -1.564) 1.587 0.961 ( -2.735 -4.737 4.511) 7.091 1.068 ( 0.869 1.506 -5.623) 5.886 1.138 ( 2.957 5.121 1.715) 6.157 1.297 ( 1.117 1.934 5.203) 5.662 1.329 ( 1.303 2.257 4.869) 5.523 1.395 ( -1.361 -2.358 2.313) 3.573 1.538 ( -3.847 -6.663 -7.332) 10.628 1.967 ( 0.101 0.175 8.788) 8.790 2.107 ( -0.104 -0.180 -0.294) 0.360 2.210 ( 0.724 1.255 0.806) 1.658 2.290 ( -3.823 -6.622 -9.794) 12.426 2.442 ( -1.022 -1.770 2.872) 3.524 2.614 ( -1.752 -3.034 -6.430) 7.323 2.955 ( -1.225 -2.121 -1.528) 2.887 3.372 ( -0.117 -0.203 2.443) 2.455 3.581 ( 2.025 3.507 2.900) 4.981 3.781 ( 1.075 1.862 -0.617) 2.237 4.686 ( 1.015 1.758 0.356) 2.061 4.928 ( -0.078 -0.134 1.146) 1.156 5.346 ( 1.168 2.023 -7.398) 7.758 5.458 ( -1.173 -2.032 0.574) 2.415 5.529 ( 2.054 3.558 -0.731) 4.173 6.031 ( -3.171 -5.493 -1.468) 6.510 ======================= Grid point 64 (14/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 1.293 2.653 4.608) 5.472 0.659 ( -2.386 3.040 1.202) 4.047 0.821 ( 5.265 -4.800 -0.920) 7.184 0.898 ( 0.253 -0.193 5.197) 5.207 1.018 ( -1.266 2.062 -5.559) 6.063 1.060 ( 2.419 1.321 -4.738) 5.482 1.208 ( 0.953 4.132 -5.141) 6.665 1.252 ( -3.544 2.444 0.401) 4.324 1.362 ( 1.680 -2.834 4.010) 5.190 1.383 ( 1.921 -0.238 4.096) 4.531 1.532 ( 3.241 4.229 -1.480) 5.529 2.008 ( -8.657 1.132 4.461) 9.804 2.089 ( 2.285 2.336 -1.121) 3.454 2.130 ( 1.383 -3.085 1.526) 3.709 2.243 ( -1.782 3.222 -1.942) 4.163 2.413 ( -0.112 -2.928 4.982) 5.780 2.554 ( 2.731 -9.008 -8.988) 13.015 2.875 ( -4.096 -3.031 4.679) 6.918 3.377 ( 0.049 0.823 1.029) 1.318 3.639 ( -0.825 5.234 2.120) 5.707 3.824 ( 1.828 0.375 -2.972) 3.509 4.730 ( 1.067 2.538 0.621) 2.823 4.924 ( -0.572 0.640 1.463) 1.696 5.292 ( -1.795 -8.407 2.935) 9.084 5.386 ( -5.478 4.842 -4.469) 8.568 5.640 ( 7.251 -2.748 -2.479) 8.141 5.975 ( -1.312 0.721 -7.001) 7.159 ======================= Grid point 65 (15/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -1.317 2.281 4.344) 5.080 0.633 ( -0.710 1.229 0.296) 1.450 0.831 ( 2.933 -5.080 0.183) 5.869 0.917 ( -0.032 0.055 -3.119) 3.119 0.999 ( 0.902 -1.563 -1.132) 2.130 1.030 ( 1.628 -2.821 2.690) 4.224 1.253 ( -1.105 1.913 -2.532) 3.360 1.280 ( -4.532 7.850 -3.145) 9.594 1.351 ( 0.641 -1.111 3.569) 3.793 1.414 ( 0.730 -1.264 2.098) 2.556 1.715 ( -2.099 3.635 -6.890) 8.068 1.756 ( -0.762 1.320 -3.196) 3.541 2.112 ( 0.973 -1.685 -0.300) 1.969 2.221 ( -1.219 2.112 -0.608) 2.513 2.255 ( -2.572 4.455 6.521) 8.306 2.374 ( 1.170 -2.027 10.420) 10.680 2.530 ( 5.675 -9.830 -9.573) 14.849 2.802 ( 0.527 -0.912 5.630) 5.727 3.383 ( -0.460 0.797 1.093) 1.429 3.659 ( -2.944 5.099 1.667) 6.119 3.844 ( 0.650 -1.125 -3.542) 3.773 4.759 ( -0.999 1.731 0.743) 2.132 4.922 ( -0.935 1.619 1.929) 2.687 5.213 ( 4.998 -8.657 3.331) 10.537 5.363 ( -4.404 7.628 -5.633) 10.456 5.695 ( 3.408 -5.903 -2.856) 7.390 5.969 ( -1.126 1.951 -7.749) 8.070 ======================= Grid point 72 (16/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 2.381 4.123 3.860) 6.130 0.678 ( -1.156 -2.002 4.200) 4.794 0.742 ( -0.873 -1.513 -2.883) 3.371 0.902 ( -0.216 -0.374 1.322) 1.390 0.969 ( -0.731 -1.266 -1.078) 1.816 1.016 ( -2.274 -3.939 0.729) 4.606 1.292 ( -0.242 -0.420 -1.339) 1.424 1.295 ( 0.030 0.052 -0.651) 0.653 1.352 ( 1.197 2.073 -0.274) 2.410 1.473 ( 5.516 9.553 -8.585) 13.978 1.669 ( 3.821 6.619 3.576) 8.438 1.862 ( -6.230 -10.791 -4.254) 13.167 2.082 ( -0.448 -0.776 0.832) 1.223 2.227 ( 2.922 5.061 1.297) 5.986 2.329 ( 2.674 4.631 3.690) 6.497 2.345 ( -2.443 -4.231 -2.066) 5.304 2.407 ( -1.865 -3.230 -1.479) 4.013 2.785 ( -2.405 -4.165 10.330) 11.395 3.393 ( 0.280 0.485 0.746) 0.933 3.734 ( 1.991 3.449 0.280) 3.992 3.812 ( -0.804 -1.393 -2.039) 2.597 4.779 ( 0.895 1.550 1.034) 2.067 4.956 ( 1.525 2.642 1.739) 3.511 5.101 ( -4.337 -7.512 3.165) 9.233 5.487 ( 1.882 3.260 -5.798) 6.913 5.586 ( -1.095 -1.896 -4.080) 4.631 5.995 ( 0.391 0.678 -7.481) 7.522 ======================= Grid point 76 (17/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -2.341 4.055 5.869) 7.508 0.432 ( -3.952 6.846 1.758) 8.098 0.772 ( -5.125 8.878 0.048) 10.251 0.869 ( 1.819 -3.151 -0.523) 3.676 0.978 ( -2.168 3.755 -3.212) 5.396 1.111 ( -0.506 0.877 -1.399) 1.726 1.171 ( -0.726 1.257 3.545) 3.830 1.268 ( -3.726 6.453 2.994) 8.030 1.304 ( 0.196 -0.340 3.603) 3.625 1.340 ( 3.840 -6.652 -3.392) 8.396 1.684 ( -1.227 2.125 1.164) 2.716 1.841 ( 4.854 -8.408 6.153) 11.494 2.106 ( 0.621 -1.075 -0.047) 1.243 2.126 ( -0.200 0.347 -0.729) 0.831 2.268 ( 1.860 -3.221 -5.191) 6.386 2.520 ( 1.852 -3.208 -2.491) 4.464 2.771 ( -2.938 5.089 -0.788) 5.929 2.925 ( 1.804 -3.125 -2.567) 4.429 3.335 ( 1.203 -2.084 4.381) 4.998 3.486 ( -0.584 1.011 0.155) 1.178 3.786 ( -0.385 0.667 -1.363) 1.566 4.666 ( -0.401 0.695 -0.327) 0.867 4.901 ( 0.248 -0.430 0.188) 0.531 5.200 ( 1.929 -3.342 -5.339) 6.587 5.493 ( -2.153 3.729 -2.036) 4.763 5.702 ( -2.993 5.183 1.144) 6.094 6.040 ( 2.954 -5.116 -0.591) 5.937 ======================= Grid point 84 (18/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -1.668 2.433 4.937) 5.751 0.581 ( -4.267 2.354 -1.553) 5.115 0.819 ( -0.979 -1.708 2.023) 2.823 0.949 ( -4.801 1.551 1.600) 5.293 0.994 ( 2.069 -3.213 -5.262) 6.504 1.099 ( 4.056 2.863 -3.339) 5.983 1.162 ( 1.750 -0.934 -4.576) 4.988 1.247 ( 1.634 -2.116 3.089) 4.086 1.316 ( -2.583 0.860 0.079) 2.724 1.330 ( -3.916 2.704 -5.577) 7.331 1.687 ( 3.632 -2.828 4.672) 6.559 1.887 ( -6.825 10.720 9.166) 15.669 2.087 ( -0.407 -2.582 0.094) 2.616 2.099 ( 2.656 -1.730 -2.509) 4.042 2.199 ( 2.987 -0.505 -3.661) 4.752 2.459 ( -1.584 -3.314 -1.527) 3.978 2.767 ( 8.011 -1.591 6.364) 10.355 2.881 ( -2.013 -1.198 1.317) 2.687 3.317 ( -0.515 -1.049 1.110) 1.612 3.528 ( -1.497 2.251 -2.116) 3.433 3.792 ( -1.020 -1.833 -4.609) 5.063 4.691 ( -1.247 0.820 -0.759) 1.675 4.893 ( 0.121 -0.589 0.282) 0.664 5.109 ( 1.059 -6.906 -3.322) 7.736 5.554 ( 1.554 4.907 -0.685) 5.193 5.717 ( -0.506 -3.133 2.180) 3.850 6.025 ( 0.232 4.228 -5.281) 6.769 ======================= Grid point 90 (19/44) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.630 1.092 3.947) 4.143 0.611 ( -0.217 -0.375 0.641) 0.774 0.834 ( -0.870 -1.507 -5.485) 5.754 0.962 ( -1.008 -1.747 -0.364) 2.049 1.007 ( -1.986 -3.439 3.525) 5.310 1.022 ( -1.998 -3.460 0.757) 4.067 1.123 ( 2.426 4.202 -2.305) 5.372 1.268 ( -0.859 -1.488 -1.684) 2.405 1.276 ( 0.982 1.702 -1.961) 2.776 1.511 ( 1.615 2.798 2.412) 4.032 1.609 ( -0.399 -0.692 -8.217) 8.255 1.944 ( 4.477 7.754 -4.961) 10.236 2.082 ( -1.636 -2.834 -0.418) 3.299 2.117 ( -0.696 -1.206 7.056) 7.192 2.156 ( 0.356 0.617 -0.878) 1.131 2.552 ( -4.199 -7.273 -0.714) 8.429 2.569 ( 3.419 5.922 13.378) 15.024 2.899 ( -0.816 -1.414 1.653) 2.324 3.317 ( -0.474 -0.820 0.875) 1.290 3.559 ( 1.325 2.296 -2.644) 3.744 3.791 ( -1.976 -3.423 -6.114) 7.280 4.712 ( 0.011 0.019 -0.928) 0.928 4.887 ( -0.019 -0.034 0.450) 0.452 5.055 ( -3.517 -6.091 -2.991) 7.643 5.554 ( 3.319 5.749 1.784) 6.874 5.709 ( -2.151 -3.726 -2.578) 5.015 6.052 ( 2.459 4.260 -4.235) 6.491 ======================= Grid point 92 (20/44) ======================= q-point: (-0.29 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -1.449 2.510 3.620) 4.638 0.604 ( 0.512 -0.886 0.748) 1.267 0.838 ( -2.142 3.710 0.676) 4.337 0.892 ( 1.771 -3.068 -3.636) 5.077 0.956 ( 0.164 -0.284 3.132) 3.149 1.005 ( 4.721 -8.176 0.493) 9.454 1.183 ( -0.615 1.065 -3.907) 4.096 1.247 ( -1.127 1.952 -2.474) 3.347 1.300 ( 1.039 -1.800 -3.135) 3.761 1.525 ( -6.251 10.827 -5.578) 13.690 1.637 ( 0.910 -1.576 1.501) 2.359 2.009 ( 3.428 -5.937 -5.620) 8.865 2.050 ( 0.503 -0.871 -0.263) 1.039 2.118 ( -4.071 7.051 3.432) 8.836 2.183 ( 0.625 -1.083 -3.322) 3.550 2.427 ( -1.233 2.135 3.986) 4.687 2.722 ( 1.985 -3.438 11.808) 12.457 2.798 ( 2.137 -3.701 9.473) 10.392 3.318 ( -0.247 0.428 -1.917) 1.980 3.609 ( -2.568 4.449 -5.280) 7.366 3.732 ( 2.041 -3.535 -5.922) 7.193 4.714 ( -0.526 0.911 -1.284) 1.660 4.896 ( -0.601 1.040 -0.639) 1.361 4.978 ( 2.739 -4.744 -1.907) 5.801 5.633 ( -0.969 1.679 -2.190) 2.925 5.650 ( 0.918 -1.589 0.550) 1.916 6.100 ( -1.208 2.092 -3.372) 4.148 ======================= Grid point 110 (21/44) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 0.000 -0.000 9.121) 9.121 0.556 ( 0.000 0.000 9.121) 9.121 0.764 ( 0.000 0.000 11.064) 11.064 0.895 ( 0.000 -0.000 -0.351) 0.351 0.895 ( 0.000 0.000 -0.351) 0.351 1.080 ( -0.000 0.000 6.730) 6.730 1.193 ( 0.000 0.000 2.462) 2.462 1.300 ( 0.000 -0.000 3.509) 3.509 1.300 ( 0.000 0.000 3.509) 3.509 1.528 ( -0.000 0.000 10.924) 10.924 1.748 ( 0.000 -0.000 -11.860) 11.860 1.748 ( 0.000 0.000 -11.860) 11.860 2.050 ( 0.000 -0.000 -1.342) 1.342 2.050 ( 0.000 0.000 -1.342) 1.342 2.523 ( 0.000 -0.000 0.292) 0.292 2.523 ( 0.000 0.000 0.292) 0.292 2.543 ( -0.000 -0.000 -0.811) 0.811 2.699 ( 0.000 -0.000 -17.679) 17.679 3.536 ( -0.000 -0.000 2.498) 2.498 3.536 ( 0.000 -0.000 2.498) 2.498 3.903 ( 0.000 0.000 4.583) 4.583 4.656 ( 0.000 0.000 0.139) 0.139 4.934 ( 0.000 0.000 0.609) 0.609 4.934 ( 0.000 -0.000 0.609) 0.609 5.420 ( -0.000 -0.000 0.392) 0.392 5.420 ( 0.000 0.000 0.392) 0.392 6.401 ( -0.000 -0.000 0.035) 0.035 ======================= Grid point 111 (22/44) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 0.188 -0.263 7.645) 7.652 0.624 ( -1.218 4.955 9.069) 10.406 0.768 ( 0.918 -2.541 6.721) 7.244 0.833 ( 0.621 -2.433 -0.163) 2.516 0.920 ( -1.598 4.074 -1.393) 4.592 1.122 ( -1.147 -3.096 2.453) 4.113 1.166 ( 3.198 -0.704 2.454) 4.092 1.313 ( 0.265 3.303 3.798) 5.040 1.353 ( 2.197 1.638 2.358) 3.615 1.440 ( -12.136 -0.673 -2.951) 12.507 1.633 ( 7.053 -5.488 5.657) 10.577 1.949 ( 5.797 1.994 -11.653) 13.167 2.023 ( -2.105 2.953 0.649) 3.684 2.093 ( 2.432 0.697 -1.353) 2.869 2.381 ( -8.978 -1.905 2.298) 9.461 2.511 ( -1.705 -0.366 -2.155) 2.772 2.580 ( 3.087 -2.892 -3.377) 5.413 2.758 ( 3.999 2.788 -12.084) 13.030 3.495 ( -1.767 -3.140 4.126) 5.478 3.561 ( -0.121 3.175 2.772) 4.216 3.819 ( -4.738 -2.189 2.343) 5.721 4.663 ( 0.350 0.688 0.117) 0.780 4.933 ( -0.838 1.612 0.717) 1.953 5.075 ( 6.682 3.857 -3.750) 8.579 5.435 ( 1.215 2.592 0.012) 2.863 5.491 ( 7.044 -0.230 -0.624) 7.075 6.241 ( -11.318 -7.202 0.919) 13.446 ======================= Grid point 112 (23/44) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 2.450 3.155 1.483) 4.261 0.637 ( -1.618 3.283 7.892) 8.699 0.791 ( 4.626 1.616 0.346) 4.912 0.876 ( 3.458 -0.043 -2.511) 4.274 0.927 ( -0.159 0.704 -3.928) 3.994 1.040 ( -2.732 -3.041 3.637) 5.472 1.199 ( -1.151 -2.510 -3.970) 4.836 1.205 ( -7.978 0.177 -0.932) 8.034 1.360 ( -0.341 3.888 1.912) 4.347 1.398 ( -0.767 4.618 2.704) 5.405 1.722 ( 8.822 -10.462 7.296) 15.508 1.943 ( -6.972 -2.994 -8.164) 11.145 2.062 ( 3.289 3.616 2.723) 5.595 2.154 ( 0.663 3.336 -0.425) 3.428 2.229 ( -4.673 1.952 5.656) 7.592 2.489 ( -0.699 2.122 -1.934) 2.955 2.603 ( 5.893 -7.712 -4.910) 10.877 2.860 ( 2.271 2.721 -4.185) 5.484 3.417 ( -2.577 -2.523 3.498) 5.024 3.592 ( -0.857 4.041 3.222) 5.239 3.738 ( -2.903 -0.043 -3.884) 4.849 4.685 ( 0.668 1.770 0.028) 1.892 4.937 ( -0.475 1.286 1.261) 1.863 5.144 ( -1.857 2.774 -3.843) 5.090 5.491 ( 0.740 1.779 0.788) 2.082 5.648 ( 10.173 -2.718 -3.096) 10.975 5.931 ( -11.308 -7.374 -2.171) 13.674 ======================= Grid point 113 (24/44) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 2.022 1.204 1.318) 2.697 0.641 ( -0.478 0.936 6.119) 6.209 0.794 ( -5.958 0.140 -5.684) 8.235 0.921 ( 1.256 1.385 -4.688) 5.047 0.975 ( 0.914 -3.769 2.556) 4.645 1.052 ( 7.355 4.067 -2.383) 8.736 1.117 ( -3.027 3.594 -1.562) 4.952 1.179 ( 0.809 -3.804 -2.738) 4.757 1.366 ( -1.683 1.945 0.971) 2.750 1.443 ( -0.664 6.301 -1.471) 6.504 1.719 ( -11.466 -0.463 -1.893) 11.631 1.735 ( 6.192 -11.129 7.832) 14.951 2.128 ( 1.136 0.013 -0.108) 1.141 2.159 ( -1.842 2.775 0.525) 3.372 2.261 ( -0.839 5.674 3.654) 6.801 2.536 ( 5.932 -5.869 -6.405) 10.519 2.667 ( 7.795 -1.551 5.582) 9.712 2.841 ( -5.528 -0.820 3.600) 6.648 3.376 ( -0.530 -0.028 -0.504) 0.731 3.611 ( -1.702 3.896 3.207) 5.325 3.702 ( -2.063 1.769 -8.086) 8.530 4.717 ( 0.137 2.068 -0.087) 2.075 4.941 ( -0.615 1.300 2.330) 2.738 5.122 ( -3.464 4.112 -3.420) 6.373 5.468 ( 0.538 -6.107 2.175) 6.505 5.730 ( -2.080 0.969 -2.061) 3.085 5.785 ( 4.109 -5.079 -8.902) 11.042 ======================= Grid point 118 (25/44) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 2.271 3.934 2.441) 5.156 0.727 ( 1.631 2.826 4.333) 5.424 0.750 ( 2.109 3.653 2.531) 4.919 0.800 ( -0.263 -0.456 3.222) 3.265 0.927 ( -1.222 -2.116 -5.995) 6.474 1.093 ( -1.420 -2.460 5.846) 6.499 1.131 ( -0.284 -0.492 -2.584) 2.646 1.384 ( 0.674 1.167 0.938) 1.641 1.395 ( -2.606 -4.514 -0.289) 5.220 1.441 ( 3.665 6.347 3.210) 8.001 1.494 ( -2.314 -4.009 5.485) 7.177 1.951 ( -1.024 -1.774 -10.664) 10.859 2.092 ( 0.267 0.462 -1.247) 1.356 2.155 ( 3.463 5.998 0.713) 6.963 2.326 ( -1.440 -2.494 7.916) 8.423 2.476 ( -2.367 -4.099 -2.943) 5.574 2.499 ( -1.137 -1.970 -1.011) 2.489 2.860 ( 3.249 5.627 -8.127) 10.405 3.427 ( -1.836 -3.181 3.382) 4.992 3.624 ( 1.516 2.625 1.270) 3.287 3.767 ( -1.154 -2.000 -1.047) 2.535 4.689 ( 1.030 1.784 -0.070) 2.061 4.948 ( 0.009 0.015 0.640) 0.640 5.196 ( 2.727 4.723 -5.790) 7.954 5.500 ( 1.164 2.016 -1.978) 3.055 5.500 ( 0.933 1.617 2.320) 2.978 6.004 ( -7.217 -12.499 -0.935) 14.463 ======================= Grid point 119 (26/44) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 1.286 1.437 2.442) 3.111 0.709 ( -4.433 3.084 4.702) 7.160 0.843 ( 4.319 -2.855 2.323) 5.675 0.891 ( -0.495 1.543 -6.422) 6.624 0.938 ( 4.619 5.777 -2.801) 7.909 1.009 ( -1.558 -0.630 1.504) 2.255 1.121 ( 0.915 -2.888 -3.760) 4.829 1.244 ( -7.717 2.109 -0.934) 8.054 1.391 ( 0.255 -1.035 0.064) 1.068 1.481 ( 6.191 -9.404 3.106) 11.680 1.571 ( -1.605 9.302 4.091) 10.288 1.856 ( -3.851 -5.066 -7.082) 9.521 2.099 ( 0.637 0.191 -0.300) 0.730 2.225 ( -1.242 2.082 -0.358) 2.451 2.325 ( -1.460 3.611 5.968) 7.126 2.394 ( 1.188 -4.859 -3.271) 5.977 2.524 ( 5.878 -1.305 6.814) 9.093 2.932 ( -1.575 2.853 0.136) 3.262 3.379 ( -0.509 -0.833 -0.261) 1.011 3.667 ( -0.099 2.884 0.495) 2.927 3.740 ( -0.891 0.130 -5.098) 5.176 4.734 ( 1.007 2.661 -0.301) 2.861 4.951 ( 0.360 0.486 1.077) 1.235 5.221 ( -3.292 2.395 -5.526) 6.864 5.438 ( -4.091 -6.222 5.465) 9.236 5.574 ( 6.739 -3.911 -3.924) 8.724 5.832 ( -3.073 -0.652 -5.999) 6.772 ======================= Grid point 120 (27/44) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -0.975 1.688 1.473) 2.443 0.663 ( -1.175 2.036 6.000) 6.444 0.841 ( -1.931 3.344 -4.331) 5.803 0.891 ( 2.611 -4.522 4.371) 6.810 0.937 ( -0.311 0.538 -4.529) 4.571 1.063 ( 2.828 -4.898 0.101) 5.656 1.169 ( -2.685 4.650 -5.406) 7.619 1.191 ( -1.691 2.928 -3.525) 4.884 1.388 ( 0.790 -1.369 0.069) 1.582 1.492 ( 4.831 -8.368 3.526) 10.285 1.552 ( -3.402 5.893 -7.695) 10.272 1.802 ( -1.892 3.277 6.777) 7.762 2.109 ( 0.728 -1.261 -0.072) 1.458 2.218 ( -1.238 2.144 -0.208) 2.485 2.306 ( 3.731 -6.463 -5.647) 9.359 2.398 ( -1.682 2.913 1.534) 3.697 2.614 ( 2.733 -4.733 12.687) 13.814 2.900 ( -2.326 4.029 3.351) 5.734 3.378 ( -0.200 0.346 -1.512) 1.564 3.681 ( -1.497 2.593 0.410) 3.022 3.732 ( -0.495 0.858 -7.225) 7.293 4.763 ( -1.100 1.905 -0.447) 2.245 4.964 ( -0.628 1.087 2.045) 2.399 5.182 ( 0.724 -1.254 -5.432) 5.622 5.351 ( 0.389 -0.673 3.653) 3.734 5.620 ( 4.324 -7.490 -4.588) 9.790 5.813 ( -1.766 3.059 -6.254) 7.183 ======================= Grid point 127 (28/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 2.540 4.399 2.733) 5.768 0.761 ( -1.111 -1.925 4.299) 4.839 0.770 ( -0.259 -0.449 4.665) 4.694 0.892 ( -0.841 -1.456 -2.437) 2.960 0.952 ( -0.279 -0.483 -0.461) 0.723 0.992 ( -1.383 -2.395 -3.040) 4.110 1.218 ( 4.291 7.431 -6.812) 10.956 1.265 ( -0.983 -1.703 -2.509) 3.188 1.283 ( -0.931 -1.612 -0.440) 1.913 1.443 ( 0.667 1.156 1.329) 1.883 1.722 ( -2.400 -4.158 -7.540) 8.939 1.731 ( 1.279 2.216 1.787) 3.121 2.093 ( -0.433 -0.751 0.182) 0.886 2.238 ( -1.329 -2.302 -4.165) 4.941 2.239 ( -0.276 -0.477 0.111) 0.562 2.494 ( 0.491 0.850 6.141) 6.219 2.506 ( 1.954 3.385 11.462) 12.110 2.946 ( -0.506 -0.876 5.179) 5.276 3.384 ( 0.447 0.774 -1.639) 1.867 3.713 ( 0.833 1.442 -2.340) 2.872 3.738 ( -0.201 -0.348 -5.091) 5.106 4.784 ( 0.918 1.590 -0.553) 1.918 4.982 ( 1.646 2.851 0.610) 3.348 5.131 ( -4.455 -7.717 -0.964) 8.963 5.406 ( 1.130 1.957 -1.145) 2.533 5.500 ( -1.524 -2.640 -3.879) 4.933 5.848 ( 0.493 0.854 -5.921) 6.002 ======================= Grid point 131 (29/44) ======================= q-point: (-0.14 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -1.197 2.074 4.493) 5.092 0.598 ( -0.721 1.248 9.451) 9.561 0.817 ( -1.648 2.854 3.617) 4.893 0.863 ( -0.149 0.257 -0.149) 0.333 0.881 ( -0.747 1.294 -4.768) 4.997 1.111 ( 1.142 -1.978 1.268) 2.612 1.207 ( 5.785 -10.020 -4.087) 12.271 1.210 ( -0.055 0.095 -3.965) 3.967 1.309 ( -0.347 0.601 2.506) 2.600 1.359 ( 0.434 -0.752 1.819) 2.016 1.858 ( -6.729 11.655 12.609) 18.442 1.930 ( 2.677 -4.636 2.393) 5.864 2.056 ( -1.993 3.453 -5.902) 7.122 2.105 ( 0.330 -0.572 -1.945) 2.054 2.218 ( 4.220 -7.309 1.506) 8.573 2.436 ( 1.940 -3.360 -4.329) 5.813 2.706 ( -3.612 6.257 -4.918) 8.740 2.829 ( -2.350 4.070 -6.566) 8.075 3.466 ( 2.273 -3.936 7.185) 8.502 3.524 ( 0.174 -0.301 3.090) 3.110 3.739 ( 2.111 -3.656 -3.092) 5.233 4.665 ( -0.270 0.467 0.211) 0.579 4.914 ( 0.216 -0.374 1.012) 1.100 5.121 ( 0.359 -0.621 -2.511) 2.611 5.454 ( -1.288 2.230 -1.590) 3.027 5.678 ( -5.420 9.387 -2.681) 11.166 6.027 ( 7.040 -12.194 -0.799) 14.103 ======================= Grid point 139 (30/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -3.020 2.376 1.194) 4.024 0.630 ( -0.891 1.299 7.658) 7.818 0.836 ( 4.760 -1.315 -1.974) 5.318 0.883 ( -2.047 0.657 -3.996) 4.537 0.963 ( -6.059 1.341 0.625) 6.237 1.058 ( 2.790 0.042 -2.506) 3.750 1.069 ( -0.266 1.083 -2.483) 2.722 1.220 ( -0.297 -0.679 -4.292) 4.356 1.313 ( 0.291 -5.317 2.571) 5.914 1.335 ( -2.523 0.699 1.985) 3.285 1.779 ( 8.089 -6.694 2.473) 10.787 1.958 ( 6.911 4.106 -1.454) 8.169 2.093 ( -0.462 -1.930 0.854) 2.160 2.121 ( -3.800 1.807 4.029) 5.826 2.150 ( -2.620 -3.176 -2.480) 4.807 2.470 ( -7.250 2.814 5.021) 9.257 2.804 ( 1.861 8.786 -5.364) 10.461 2.892 ( 0.898 1.905 1.539) 2.609 3.375 ( 1.882 -3.304 4.061) 5.563 3.532 ( -2.017 -2.120 2.757) 4.021 3.671 ( 1.112 -3.628 -7.073) 8.027 4.685 ( -1.218 0.504 0.213) 1.335 4.910 ( -0.663 -1.217 1.340) 1.928 5.065 ( 1.441 -4.834 -0.968) 5.137 5.514 ( -1.962 2.340 -2.514) 3.956 5.740 ( 5.038 -5.694 -0.088) 7.603 5.884 ( -0.123 6.046 -7.832) 9.895 ======================= Grid point 145 (31/44) ======================= q-point: (-0.43 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.447 0.774 2.146) 2.324 0.646 ( 0.367 0.635 6.126) 6.170 0.736 ( 1.018 1.764 -3.091) 3.702 0.920 ( -0.172 -0.298 -4.658) 4.670 1.019 ( -2.544 -4.406 -1.278) 5.246 1.024 ( 0.485 0.840 0.345) 1.030 1.134 ( 1.209 2.094 0.690) 2.514 1.213 ( 0.202 0.351 -3.967) 3.988 1.272 ( -3.244 -5.619 2.354) 6.902 1.471 ( 1.593 2.759 -4.904) 5.848 1.537 ( -0.763 -1.321 0.591) 1.636 1.911 ( 1.417 2.455 1.499) 3.206 2.082 ( -1.444 -2.501 0.293) 2.902 2.160 ( 0.312 0.540 1.030) 1.204 2.163 ( -2.385 -4.131 -1.549) 5.015 2.628 ( 0.184 0.319 6.774) 6.784 2.828 ( 2.711 4.696 11.536) 12.747 2.844 ( 4.051 7.017 -5.713) 9.914 3.347 ( -1.456 -2.521 0.303) 2.927 3.544 ( -1.331 -2.306 1.965) 3.309 3.635 ( -1.888 -3.270 -8.617) 9.407 4.704 ( -0.139 -0.241 0.172) 0.327 4.911 ( -0.731 -1.266 1.958) 2.444 5.015 ( -2.614 -4.528 -0.920) 5.309 5.557 ( 1.981 3.431 -1.379) 4.194 5.634 ( -2.072 -3.588 -4.581) 6.177 5.933 ( 3.067 5.312 -6.777) 9.141 ======================= Grid point 147 (32/44) ======================= q-point: (-0.29 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -1.372 2.376 2.586) 3.771 0.658 ( -0.342 0.592 6.444) 6.480 0.839 ( -0.926 1.604 -1.201) 2.207 0.878 ( -0.745 1.290 2.290) 2.732 0.940 ( 0.317 -0.548 -3.527) 3.584 1.013 ( 3.645 -6.314 0.199) 7.293 1.161 ( -1.611 2.790 0.853) 3.333 1.208 ( 0.247 -0.427 -5.228) 5.251 1.209 ( 1.355 -2.347 -0.787) 2.822 1.447 ( -6.180 10.705 -1.984) 12.519 1.664 ( 3.329 -5.766 1.125) 6.752 1.842 ( 5.139 -8.901 -9.022) 13.676 2.054 ( 0.603 -1.044 0.632) 1.361 2.146 ( -0.627 1.087 -0.427) 1.326 2.159 ( -0.392 0.679 1.610) 1.791 2.623 ( -4.682 8.109 12.208) 15.385 2.915 ( 0.174 -0.301 5.904) 5.914 2.919 ( -0.981 1.700 1.247) 2.325 3.302 ( 1.274 -2.207 0.806) 2.673 3.523 ( -0.681 1.180 -1.938) 2.369 3.592 ( 2.014 -3.489 -7.051) 8.121 4.703 ( -0.453 0.785 0.275) 0.947 4.898 ( -0.248 0.429 0.932) 1.056 4.960 ( 2.380 -4.122 0.254) 4.766 5.566 ( -1.284 2.224 -4.065) 4.808 5.623 ( 2.288 -3.962 -3.026) 5.486 5.990 ( -1.602 2.775 -6.835) 7.548 ======================= Grid point 165 (33/44) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.000 0.000 0.416) 0.416 0.636 ( 0.000 -0.000 0.416) 0.416 0.948 ( 0.000 0.000 7.427) 7.427 0.976 ( -0.000 0.000 5.544) 5.544 0.976 ( 0.000 0.000 5.544) 5.544 1.086 ( 0.000 0.000 -3.884) 3.884 1.231 ( 0.000 0.000 1.073) 1.073 1.349 ( 0.000 -0.000 1.281) 1.281 1.349 ( 0.000 0.000 1.281) 1.281 1.533 ( 0.000 -0.000 -7.647) 7.647 1.533 ( 0.000 0.000 -7.647) 7.647 1.878 ( -0.000 -0.000 20.847) 20.847 2.029 ( 0.000 0.000 -0.608) 0.608 2.029 ( 0.000 0.000 -0.608) 0.608 2.310 ( 0.000 0.000 -20.525) 20.525 2.524 ( 0.000 0.000 -0.066) 0.066 2.524 ( 0.000 -0.000 -0.066) 0.066 2.530 ( -0.000 -0.000 -0.370) 0.370 3.573 ( 0.000 -0.000 1.031) 1.031 3.573 ( -0.000 0.000 1.031) 1.031 3.967 ( 0.000 0.000 1.662) 1.662 4.658 ( 0.000 0.000 0.061) 0.061 4.943 ( 0.000 -0.000 0.272) 0.272 4.943 ( 0.000 0.000 0.272) 0.272 5.426 ( 0.000 -0.000 0.174) 0.174 5.426 ( 0.000 0.000 0.174) 0.174 6.401 ( -0.000 -0.000 0.015) 0.015 ======================= Grid point 166 (34/44) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.679 -1.141 4.148) 4.355 0.674 ( 1.159 1.935 -2.283) 3.210 0.857 ( -2.938 -4.814 4.189) 7.025 0.921 ( -5.877 -1.383 0.910) 6.106 0.941 ( -1.082 0.259 5.654) 5.762 1.095 ( 0.280 -2.166 -4.385) 4.899 1.212 ( -2.877 -0.043 1.037) 3.059 1.348 ( -3.128 1.133 0.793) 3.420 1.370 ( -0.352 -0.057 -0.300) 0.466 1.435 ( -3.025 5.770 6.117) 8.936 1.651 ( 7.752 -5.947 -11.762) 15.290 1.904 ( 4.935 -2.118 9.810) 11.184 2.033 ( -0.525 2.002 -0.619) 2.161 2.088 ( 2.581 2.780 3.304) 5.031 2.352 ( 2.262 4.160 -9.799) 10.883 2.459 ( -6.870 3.036 1.422) 7.645 2.515 ( 0.864 -4.992 -3.445) 6.126 2.586 ( 5.929 1.258 -2.943) 6.738 3.560 ( -0.395 -1.645 2.151) 2.737 3.594 ( 0.675 1.657 0.429) 1.840 3.853 ( -7.941 -4.031 0.909) 8.952 4.664 ( 0.442 0.462 0.054) 0.642 4.945 ( -0.182 0.825 0.358) 0.917 5.034 ( 5.025 2.580 -0.847) 5.712 5.439 ( 0.911 2.232 0.279) 2.426 5.478 ( 4.819 0.387 -0.487) 4.859 6.249 ( -11.515 -6.929 0.106) 13.439 ======================= Grid point 167 (35/44) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.620 0.435 3.457) 3.539 0.717 ( 0.958 2.615 -2.921) 4.036 0.798 ( -2.516 -2.744 -0.325) 3.737 0.838 ( 1.873 1.245 2.320) 3.231 0.934 ( -0.032 -0.620 3.704) 3.756 1.060 ( -0.791 -2.856 -2.818) 4.090 1.095 ( -7.949 -0.958 -3.461) 8.723 1.242 ( -4.686 -0.803 2.682) 5.458 1.374 ( -0.338 0.747 -0.194) 0.842 1.493 ( -2.884 7.991 6.751) 10.851 1.669 ( 4.074 -10.253 -9.747) 14.721 1.959 ( 3.001 -3.537 7.268) 8.622 2.070 ( 3.249 1.255 -2.245) 4.143 2.140 ( -0.630 3.254 -0.636) 3.375 2.352 ( -8.013 5.933 4.401) 10.898 2.419 ( 2.010 -6.746 -3.268) 7.760 2.563 ( 7.567 5.206 0.461) 9.196 2.755 ( 8.651 3.672 -4.839) 10.570 3.507 ( -2.838 -4.286 5.022) 7.186 3.609 ( -2.189 0.648 -3.045) 3.806 3.679 ( -5.066 -0.673 -0.519) 5.137 4.686 ( 0.930 1.140 0.020) 1.472 4.957 ( 0.490 1.010 0.589) 1.268 5.093 ( -0.478 0.881 -1.228) 1.585 5.508 ( 1.405 4.768 0.971) 5.065 5.584 ( 6.886 -2.444 -2.552) 7.739 5.905 ( -14.288 -8.766 -0.575) 16.772 ======================= Grid point 168 (36/44) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 1.650 2.303 0.457) 2.869 0.720 ( -3.263 -1.701 0.395) 3.701 0.760 ( 0.782 1.432 1.915) 2.516 0.835 ( -3.962 -2.623 -1.401) 4.953 1.002 ( 5.578 4.124 -0.711) 6.973 1.020 ( 1.044 0.942 -0.911) 1.676 1.037 ( 0.260 -0.952 -3.299) 3.444 1.170 ( -1.682 -1.656 0.548) 2.423 1.371 ( -0.752 0.752 -0.105) 1.068 1.415 ( -6.924 -2.014 -0.981) 7.277 1.656 ( 0.900 -0.447 -1.433) 1.750 1.969 ( 1.413 -1.660 10.253) 10.482 2.126 ( 1.009 -0.718 0.152) 1.248 2.158 ( 0.253 2.803 -1.218) 3.067 2.285 ( -6.932 7.632 -1.244) 10.385 2.382 ( 5.338 -11.386 -5.476) 13.716 2.777 ( 5.923 6.114 3.456) 9.188 2.920 ( 5.046 0.399 2.808) 5.789 3.376 ( -4.321 -3.377 1.239) 5.622 3.542 ( -3.198 0.890 -6.501) 7.300 3.663 ( -0.551 1.504 1.448) 2.159 4.715 ( 0.546 1.189 -0.045) 1.309 4.982 ( 0.624 1.273 1.367) 1.970 5.075 ( -1.605 1.096 -1.186) 2.277 5.507 ( -3.797 -3.191 1.936) 5.324 5.618 ( 0.406 -1.536 -5.552) 5.775 5.711 ( 0.749 -1.462 -0.830) 1.841 ======================= Grid point 173 (37/44) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 0.591 1.024 3.662) 3.848 0.723 ( 1.284 2.224 -4.859) 5.495 0.799 ( 0.316 0.547 2.566) 2.643 0.857 ( -1.975 -3.421 -0.347) 3.965 0.924 ( -0.477 -0.826 6.966) 7.031 1.049 ( -1.322 -2.289 -4.941) 5.604 1.163 ( -2.406 -4.167 0.630) 4.853 1.368 ( -0.717 -1.242 0.153) 1.443 1.370 ( -0.971 -1.682 -3.178) 3.724 1.478 ( -2.982 -5.166 -7.670) 9.716 1.612 ( 4.698 8.137 10.879) 14.375 1.853 ( -1.732 -3.000 3.840) 5.171 2.057 ( 0.446 0.772 -2.080) 2.263 2.165 ( 1.941 3.362 -0.001) 3.883 2.374 ( -4.126 -7.146 -4.889) 9.591 2.489 ( 4.179 7.239 6.298) 10.466 2.536 ( 0.637 1.104 2.599) 2.894 2.656 ( 4.986 8.636 -9.955) 14.090 3.509 ( -2.120 -3.673 4.464) 6.157 3.628 ( 0.806 1.396 -0.922) 1.857 3.731 ( -3.437 -5.953 -2.497) 7.314 4.684 ( 0.792 1.372 -0.440) 1.644 4.951 ( 0.017 0.029 -0.313) 0.315 5.116 ( 1.878 3.253 -2.346) 4.429 5.459 ( 0.449 0.779 -1.779) 1.993 5.551 ( 2.712 4.697 2.850) 6.127 5.997 ( -8.711 -15.089 0.199) 17.424 ======================= Grid point 174 (38/44) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 1.390 2.742 2.688) 4.084 0.758 ( 0.033 1.595 -6.201) 6.402 0.802 ( -2.677 2.713 2.678) 4.657 0.901 ( -2.900 0.167 3.164) 4.295 0.909 ( 6.377 2.203 0.173) 6.749 1.007 ( 0.260 0.233 -2.038) 2.068 1.060 ( -2.851 -3.568 -1.749) 4.890 1.216 ( -6.840 -1.177 -2.272) 7.303 1.373 ( 1.413 -2.578 -1.561) 3.329 1.473 ( 4.089 -5.836 -3.835) 8.092 1.628 ( -9.731 3.034 3.804) 10.880 1.875 ( 9.134 -5.089 6.436) 12.278 2.082 ( 1.022 1.304 -1.388) 2.162 2.206 ( -0.873 1.892 -1.859) 2.793 2.235 ( -1.763 -7.351 -5.155) 9.150 2.504 ( -5.997 7.812 6.186) 11.631 2.698 ( 9.482 4.080 8.853) 13.599 2.861 ( 5.053 7.092 -6.802) 11.050 3.403 ( -3.467 -4.825 3.282) 6.788 3.617 ( -3.656 0.263 -5.809) 6.868 3.665 ( 0.741 -0.854 -1.893) 2.205 4.720 ( 0.966 1.999 -1.001) 2.435 4.960 ( 1.380 -0.187 -0.297) 1.424 5.126 ( -2.609 0.515 -3.813) 4.649 5.497 ( 3.927 -3.463 -2.692) 5.888 5.559 ( -4.617 -4.701 6.233) 9.070 5.757 ( -2.953 -1.048 -1.508) 3.477 ======================= Grid point 175 (39/44) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -0.916 1.586 4.570) 4.923 0.751 ( -3.195 5.533 -4.124) 7.604 0.785 ( -1.038 1.799 5.376) 5.763 0.820 ( -0.629 1.089 -6.081) 6.209 0.981 ( 1.847 -3.200 3.202) 4.889 1.013 ( 1.906 -3.302 -4.950) 6.248 1.105 ( -2.307 3.997 -0.601) 4.654 1.137 ( -0.450 0.780 -1.009) 1.353 1.371 ( 1.409 -2.441 -1.575) 3.229 1.440 ( -3.307 5.728 -3.232) 7.362 1.537 ( 4.210 -7.292 1.267) 8.515 1.949 ( 4.353 -7.539 5.921) 10.528 2.104 ( 0.814 -1.410 -0.474) 1.696 2.165 ( 0.922 -1.596 -6.195) 6.464 2.207 ( -1.007 1.745 -0.823) 2.177 2.490 ( -5.287 9.158 6.409) 12.365 2.860 ( 2.723 -4.717 10.802) 12.098 2.917 ( -2.854 4.944 -1.980) 6.042 3.339 ( 0.222 -0.384 -1.656) 1.714 3.576 ( -1.323 2.292 -7.407) 7.866 3.670 ( 0.426 -0.738 -1.642) 1.850 4.744 ( -0.749 1.298 -1.271) 1.965 4.989 ( 0.315 -0.545 -0.061) 0.633 5.080 ( 0.616 -1.067 -4.167) 4.346 5.433 ( 0.744 -1.289 4.081) 4.344 5.536 ( 3.035 -5.256 -2.430) 6.538 5.753 ( -1.794 3.107 0.248) 3.596 ======================= Grid point 182 (40/44) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 2.575 4.460 3.692) 6.337 0.812 ( 1.683 2.915 -4.906) 5.950 0.855 ( -1.575 -2.728 3.505) 4.713 0.857 ( 0.700 1.213 3.491) 3.761 0.907 ( -0.696 -1.206 -4.471) 4.683 0.956 ( -2.799 -4.848 1.055) 5.697 1.144 ( 4.370 7.570 -0.604) 8.762 1.195 ( -0.462 -0.800 -4.273) 4.372 1.269 ( -2.018 -3.495 -1.258) 4.227 1.459 ( 1.418 2.456 -0.206) 2.844 1.623 ( -2.389 -4.138 -1.167) 4.919 1.730 ( -3.086 -5.345 -1.581) 6.371 2.088 ( -0.597 -1.035 -0.601) 1.337 2.186 ( 1.200 2.079 -1.608) 2.889 2.227 ( -0.189 -0.328 -1.206) 1.264 2.647 ( 2.525 4.373 9.090) 10.398 2.744 ( 0.721 1.249 11.408) 11.499 2.978 ( 1.326 2.297 -2.335) 3.534 3.339 ( -0.459 -0.795 -2.002) 2.203 3.620 ( -0.064 -0.111 -6.254) 6.255 3.644 ( -0.411 -0.712 -4.327) 4.404 4.759 ( 0.757 1.311 -1.733) 2.300 4.973 ( 1.039 1.800 -1.519) 2.575 5.067 ( -2.874 -4.977 -4.332) 7.197 5.446 ( -1.515 -2.623 4.147) 5.135 5.454 ( -0.622 -1.077 -0.256) 1.269 5.789 ( 0.843 1.460 0.383) 1.729 ======================= Grid point 186 (41/44) ======================= q-point: (-0.14 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.218 0.378 5.846) 5.863 0.682 ( -0.498 0.863 -3.113) 3.269 0.829 ( 1.105 -1.914 0.567) 2.282 0.860 ( 0.041 -0.072 -0.171) 0.190 0.919 ( 0.154 -0.267 5.258) 5.267 1.074 ( 2.180 -3.775 -5.970) 7.392 1.146 ( 2.003 -3.469 1.707) 4.355 1.235 ( 3.047 -5.277 5.770) 8.392 1.372 ( -0.212 0.367 3.349) 3.375 1.376 ( 0.562 -0.974 -0.033) 1.125 1.839 ( -2.976 5.155 -10.540) 12.105 1.978 ( 1.177 -2.038 -5.071) 5.590 2.014 ( -0.425 0.736 1.912) 2.093 2.121 ( -1.970 3.413 5.463) 6.736 2.284 ( 4.686 -8.117 4.134) 10.244 2.420 ( -4.518 7.825 4.769) 10.217 2.606 ( -2.160 3.741 -4.460) 6.209 2.684 ( -3.663 6.344 -7.283) 10.329 3.566 ( 0.465 -0.805 0.908) 1.300 3.588 ( -0.128 0.221 2.884) 2.896 3.690 ( 5.369 -9.299 -0.170) 10.739 4.673 ( -0.455 0.787 0.537) 1.056 4.936 ( 0.086 -0.148 1.055) 1.069 5.095 ( -0.713 1.235 -0.142) 1.434 5.438 ( -0.504 0.873 0.139) 1.017 5.615 ( -4.347 7.529 -3.344) 9.315 6.009 ( 8.498 -14.719 -0.888) 17.020 ======================= Grid point 194 (42/44) ======================= q-point: (-0.29 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -0.513 3.059 4.034) 5.089 0.721 ( -2.623 1.440 -2.191) 3.709 0.796 ( 4.449 0.615 2.138) 4.974 0.882 ( -0.618 1.285 2.851) 3.188 0.962 ( -2.532 -1.758 -0.800) 3.185 0.983 ( 1.580 2.628 -2.832) 4.174 1.064 ( 1.441 -0.802 -0.830) 1.846 1.172 ( 0.345 -3.015 0.508) 3.077 1.346 ( -0.495 -3.603 1.159) 3.817 1.396 ( -2.200 -1.488 3.488) 4.384 1.732 ( 12.192 -1.863 -5.468) 13.491 1.969 ( -5.593 -8.867 -0.118) 10.484 2.071 ( -2.285 3.345 -2.324) 4.671 2.136 ( 2.335 -3.318 2.850) 4.958 2.184 ( -0.618 -0.565 2.001) 2.170 2.612 ( 1.325 11.842 1.170) 11.973 2.693 ( -4.954 7.847 1.454) 9.393 2.857 ( -7.744 3.928 -4.771) 9.907 3.468 ( 7.856 -5.268 2.887) 9.889 3.536 ( 1.755 -2.120 -3.708) 4.618 3.607 ( -2.267 -2.861 3.776) 5.252 4.698 ( -1.061 1.029 0.990) 1.779 4.941 ( -1.364 -1.036 1.484) 2.266 5.071 ( 1.893 -2.408 1.574) 3.444 5.476 ( -2.808 -0.568 -0.709) 2.951 5.691 ( 7.877 -7.322 -5.939) 12.285 5.763 ( -0.650 4.549 -2.401) 5.184 ======================= Grid point 200 (43/44) ======================= q-point: (-0.43 0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 2.552 4.420 1.243) 5.253 0.706 ( 0.829 1.436 4.797) 5.076 0.801 ( 1.551 2.686 5.379) 6.210 0.810 ( 0.311 0.539 -5.672) 5.706 0.969 ( -1.986 -3.440 -2.590) 4.742 1.017 ( -0.303 -0.525 -1.000) 1.169 1.125 ( 2.150 3.723 -1.329) 4.500 1.147 ( -0.617 -1.068 -1.944) 2.302 1.329 ( -2.632 -4.558 2.608) 5.874 1.416 ( 2.764 4.787 -0.726) 5.575 1.547 ( -2.999 -5.194 0.246) 6.002 1.973 ( -6.004 -10.399 3.346) 12.466 2.092 ( -1.085 -1.879 0.633) 2.260 2.117 ( 0.900 1.558 -1.763) 2.519 2.186 ( 0.577 0.999 1.270) 1.716 2.642 ( 7.033 12.182 -7.409) 15.898 2.827 ( 1.469 2.544 5.766) 6.471 2.977 ( -0.027 -0.046 1.228) 1.229 3.331 ( -0.788 -1.365 -0.790) 1.764 3.503 ( -0.159 -0.275 -2.149) 2.172 3.614 ( -1.880 -3.256 3.769) 5.323 4.718 ( 0.195 0.337 1.132) 1.197 4.959 ( -1.010 -1.750 2.442) 3.170 5.021 ( -1.614 -2.795 1.614) 3.608 5.508 ( 0.463 0.802 -3.245) 3.374 5.548 ( -2.003 -3.468 -3.189) 5.120 5.809 ( 2.490 4.313 -4.914) 6.996 ======================= Grid point 202 (44/44) ======================= q-point: (-0.29 0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -2.150 3.725 4.706) 6.375 0.784 ( 1.224 -2.119 5.865) 6.356 0.795 ( -2.674 4.632 -3.886) 6.612 0.898 ( -0.132 0.229 -0.479) 0.547 0.909 ( 0.408 -0.707 0.063) 0.819 0.995 ( 1.983 -3.435 -2.120) 4.497 1.133 ( -1.352 2.341 -0.748) 2.805 1.165 ( -2.786 4.826 -0.724) 5.619 1.229 ( 3.110 -5.386 2.308) 6.634 1.440 ( -3.675 6.365 0.908) 7.405 1.682 ( 4.781 -8.281 -6.217) 11.405 1.691 ( 4.523 -7.834 1.757) 9.215 2.072 ( 0.692 -1.199 0.963) 1.687 2.157 ( -1.543 2.672 1.234) 3.323 2.195 ( 0.093 -0.160 1.824) 1.834 2.835 ( -3.361 5.822 -8.365) 10.732 2.852 ( -3.764 6.520 9.629) 12.223 2.922 ( -1.358 2.353 -5.040) 5.725 3.326 ( 3.326 -5.760 0.145) 6.653 3.520 ( 0.242 -0.419 1.787) 1.851 3.553 ( 0.989 -1.713 4.069) 4.524 4.723 ( -0.549 0.951 1.619) 1.957 4.931 ( -0.325 0.562 2.178) 2.273 4.991 ( 2.307 -3.996 2.802) 5.398 5.488 ( -0.716 1.240 -3.239) 3.541 5.541 ( 2.661 -4.608 -4.797) 7.164 5.856 ( -1.410 2.443 -5.715) 6.373 =================== 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 3/9261 10.0 18.742 18.742 20.567 0.000 0.000 0.000 3/9261 20.0 6.094 6.094 6.535 0.000 0.000 0.000 3/9261 30.0 3.818 3.818 4.122 0.000 0.000 0.000 3/9261 40.0 2.857 2.857 3.133 0.000 0.000 0.000 3/9261 50.0 2.302 2.302 2.558 0.000 0.000 0.000 3/9261 60.0 1.935 1.935 2.170 0.000 0.000 0.000 3/9261 70.0 1.672 1.672 1.887 0.000 0.000 0.000 3/9261 80.0 1.474 1.474 1.670 0.000 0.000 0.000 3/9261 90.0 1.319 1.319 1.498 0.000 0.000 0.000 3/9261 100.0 1.194 1.194 1.358 0.000 0.000 0.000 3/9261 110.0 1.090 1.090 1.242 0.000 0.000 0.000 3/9261 120.0 1.004 1.004 1.144 0.000 0.000 0.000 3/9261 130.0 0.930 0.930 1.061 0.000 0.000 0.000 3/9261 140.0 0.866 0.866 0.988 0.000 0.000 0.000 3/9261 150.0 0.811 0.811 0.925 0.000 0.000 0.000 3/9261 160.0 0.762 0.762 0.870 0.000 0.000 0.000 3/9261 170.0 0.719 0.719 0.820 0.000 0.000 0.000 3/9261 180.0 0.680 0.680 0.776 0.000 0.000 0.000 3/9261 190.0 0.645 0.645 0.736 0.000 0.000 0.000 3/9261 200.0 0.614 0.614 0.701 0.000 0.000 0.000 3/9261 210.0 0.585 0.585 0.668 0.000 0.000 0.000 3/9261 220.0 0.559 0.559 0.638 0.000 0.000 0.000 3/9261 230.0 0.536 0.536 0.611 0.000 0.000 0.000 3/9261 240.0 0.514 0.514 0.586 0.000 0.000 0.000 3/9261 250.0 0.494 0.494 0.563 0.000 0.000 0.000 3/9261 260.0 0.475 0.475 0.542 0.000 0.000 0.000 3/9261 270.0 0.458 0.458 0.522 0.000 0.000 0.000 3/9261 280.0 0.442 0.442 0.504 0.000 0.000 0.000 3/9261 290.0 0.427 0.427 0.487 0.000 0.000 0.000 3/9261 300.0 0.413 0.413 0.471 0.000 0.000 0.000 3/9261 310.0 0.400 0.400 0.456 0.000 0.000 0.000 3/9261 320.0 0.387 0.387 0.442 0.000 0.000 0.000 3/9261 330.0 0.376 0.376 0.429 0.000 0.000 0.000 3/9261 340.0 0.365 0.365 0.416 0.000 0.000 0.000 3/9261 350.0 0.354 0.354 0.404 0.000 0.000 0.000 3/9261 360.0 0.345 0.345 0.393 0.000 0.000 0.000 3/9261 370.0 0.336 0.336 0.383 0.000 0.000 0.000 3/9261 380.0 0.327 0.327 0.373 0.000 0.000 0.000 3/9261 390.0 0.319 0.319 0.363 0.000 0.000 0.000 3/9261 400.0 0.311 0.311 0.354 0.000 0.000 0.000 3/9261 410.0 0.303 0.303 0.346 0.000 0.000 0.000 3/9261 420.0 0.296 0.296 0.338 0.000 0.000 0.000 3/9261 430.0 0.289 0.289 0.330 0.000 0.000 0.000 3/9261 440.0 0.283 0.283 0.322 0.000 0.000 0.000 3/9261 450.0 0.276 0.276 0.315 0.000 0.000 0.000 3/9261 460.0 0.271 0.271 0.309 0.000 0.000 0.000 3/9261 470.0 0.265 0.265 0.302 0.000 0.000 0.000 3/9261 480.0 0.259 0.259 0.296 0.000 0.000 0.000 3/9261 490.0 0.254 0.254 0.290 0.000 0.000 0.000 3/9261 500.0 0.249 0.249 0.284 0.000 0.000 0.000 3/9261 510.0 0.244 0.244 0.278 0.000 0.000 0.000 3/9261 520.0 0.240 0.240 0.273 0.000 0.000 0.000 3/9261 530.0 0.235 0.235 0.268 0.000 0.000 0.000 3/9261 540.0 0.231 0.231 0.263 0.000 0.000 0.000 3/9261 550.0 0.227 0.227 0.258 0.000 0.000 0.000 3/9261 560.0 0.223 0.223 0.254 0.000 0.000 0.000 3/9261 570.0 0.219 0.219 0.249 0.000 0.000 0.000 3/9261 580.0 0.215 0.215 0.245 0.000 0.000 0.000 3/9261 590.0 0.211 0.211 0.241 0.000 0.000 0.000 3/9261 600.0 0.208 0.208 0.237 0.000 0.000 0.000 3/9261 610.0 0.204 0.204 0.233 0.000 0.000 0.000 3/9261 620.0 0.201 0.201 0.229 0.000 0.000 0.000 3/9261 630.0 0.198 0.198 0.226 0.000 0.000 0.000 3/9261 640.0 0.195 0.195 0.222 0.000 0.000 0.000 3/9261 650.0 0.192 0.192 0.219 0.000 0.000 0.000 3/9261 660.0 0.189 0.189 0.215 0.000 0.000 0.000 3/9261 670.0 0.186 0.186 0.212 0.000 0.000 0.000 3/9261 680.0 0.183 0.183 0.209 0.000 0.000 0.000 3/9261 690.0 0.181 0.181 0.206 0.000 0.000 0.000 3/9261 700.0 0.178 0.178 0.203 0.000 0.000 0.000 3/9261 710.0 0.176 0.176 0.200 0.000 0.000 0.000 3/9261 720.0 0.173 0.173 0.198 0.000 0.000 0.000 3/9261 730.0 0.171 0.171 0.195 0.000 0.000 0.000 3/9261 740.0 0.169 0.169 0.192 0.000 0.000 0.000 3/9261 750.0 0.166 0.166 0.190 0.000 0.000 0.000 3/9261 760.0 0.164 0.164 0.187 0.000 0.000 0.000 3/9261 770.0 0.162 0.162 0.185 0.000 0.000 0.000 3/9261 780.0 0.160 0.160 0.182 0.000 0.000 0.000 3/9261 790.0 0.158 0.158 0.180 0.000 0.000 0.000 3/9261 800.0 0.156 0.156 0.178 0.000 0.000 0.000 3/9261 810.0 0.154 0.154 0.176 0.000 0.000 0.000 3/9261 820.0 0.152 0.152 0.174 0.000 0.000 0.000 3/9261 830.0 0.150 0.150 0.172 0.000 0.000 0.000 3/9261 840.0 0.149 0.149 0.169 0.000 0.000 0.000 3/9261 850.0 0.147 0.147 0.167 0.000 0.000 0.000 3/9261 860.0 0.145 0.145 0.166 0.000 0.000 0.000 3/9261 870.0 0.144 0.144 0.164 0.000 0.000 0.000 3/9261 880.0 0.142 0.142 0.162 0.000 0.000 0.000 3/9261 890.0 0.140 0.140 0.160 0.000 0.000 0.000 3/9261 900.0 0.139 0.139 0.158 0.000 0.000 0.000 3/9261 910.0 0.137 0.137 0.156 0.000 0.000 0.000 3/9261 920.0 0.136 0.136 0.155 0.000 0.000 0.000 3/9261 930.0 0.134 0.134 0.153 0.000 0.000 0.000 3/9261 940.0 0.133 0.133 0.151 0.000 0.000 0.000 3/9261 950.0 0.132 0.132 0.150 0.000 0.000 0.000 3/9261 960.0 0.130 0.130 0.148 0.000 0.000 0.000 3/9261 970.0 0.129 0.129 0.147 0.000 0.000 0.000 3/9261 980.0 0.127 0.127 0.145 0.000 0.000 0.000 3/9261 990.0 0.126 0.126 0.144 0.000 0.000 0.000 3/9261 1000.0 0.125 0.125 0.142 0.000 0.000 0.000 3/9261 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:27:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|