----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:55:19]------------------------- 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: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.053676829999999 3.053676829999999 6.129031015000000 b 3.053676829999999 -3.053676829999999 6.129031015000000 c 3.053676829999999 3.053676829999999 -6.129031015000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *2 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 *3 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 *4 Te 0.65787866610535 0.13495582706901 0.06094955760132 127.600 5 Te 0.40307089149597 0.34212133389465 0.47707716096366 127.600 6 Te 0.86504417293099 0.92599373053231 0.52292283903634 127.600 7 Te 0.07400626946769 0.59692910850403 0.93905044239868 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.107353659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 6.107353659999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.258062030000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 *3 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 2 *4 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 3 5 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 2 6 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 3 *7 Te 0.76901335928249 0.29193619831883 0.36594246778652 127.600 > 4 8 Te 0.20806380168117 0.26901335928249 0.13405753221348 127.600 > 5 9 Te 0.79193619831883 0.73098664071751 0.13405753221348 127.600 > 6 10 Te 0.23098664071751 0.70806380168117 0.36594246778652 127.600 > 7 11 Te 0.26901335928249 0.79193619831883 0.86594246778652 127.600 > 4 12 Te 0.70806380168117 0.76901335928249 0.63405753221348 127.600 > 5 13 Te 0.29193619831883 0.23098664071751 0.63405753221348 127.600 > 6 14 Te 0.73098664071751 0.20806380168117 0.86594246778652 127.600 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.322060979999993 0.000000000000000 0.000000000000000 b 0.000000000000000 18.322060979999993 0.000000000000000 c 0.000000000000000 0.000000000000000 12.258062030000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 1 4 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 1 5 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 1 6 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 1 7 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 1 8 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 1 9 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 1 10 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 1 11 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 1 12 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 1 13 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 1 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 15 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 1 16 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 1 17 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 1 18 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 1 *19 In 0.16666666666667 0.16666666666667 0.00000000000000 114.818 > 2 20 In 0.50000000000000 0.16666666666667 0.00000000000000 114.818 > 2 21 In 0.83333333333333 0.16666666666667 0.00000000000000 114.818 > 2 22 In 0.16666666666667 0.50000000000000 0.00000000000000 114.818 > 2 23 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 2 24 In 0.83333333333333 0.50000000000000 0.00000000000000 114.818 > 2 25 In 0.16666666666667 0.83333333333333 0.00000000000000 114.818 > 2 26 In 0.50000000000000 0.83333333333333 0.00000000000000 114.818 > 2 27 In 0.83333333333333 0.83333333333333 0.00000000000000 114.818 > 2 *28 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 3 29 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 3 30 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 3 31 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 3 32 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 3 33 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 3 34 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 3 35 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 3 36 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 3 37 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 2 38 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 2 39 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 2 40 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 2 41 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 2 42 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 2 43 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 2 44 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 2 45 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 2 46 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 3 47 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 3 48 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 3 49 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 3 50 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 3 51 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 3 52 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 3 53 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 3 54 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 3 *55 Te 0.25633778642750 0.09731206610628 0.36594246778652 127.600 > 4 56 Te 0.58967111976083 0.09731206610628 0.36594246778652 127.600 > 4 57 Te 0.92300445309416 0.09731206610628 0.36594246778652 127.600 > 4 58 Te 0.25633778642750 0.43064539943961 0.36594246778652 127.600 > 4 59 Te 0.58967111976083 0.43064539943961 0.36594246778652 127.600 > 4 60 Te 0.92300445309416 0.43064539943961 0.36594246778652 127.600 > 4 61 Te 0.25633778642750 0.76397873277294 0.36594246778652 127.600 > 4 62 Te 0.58967111976083 0.76397873277294 0.36594246778652 127.600 > 4 63 Te 0.92300445309416 0.76397873277294 0.36594246778652 127.600 > 4 64 Te 0.06935460056039 0.08967111976083 0.13405753221348 127.600 > 5 65 Te 0.40268793389372 0.08967111976083 0.13405753221348 127.600 > 5 66 Te 0.73602126722706 0.08967111976083 0.13405753221348 127.600 > 5 67 Te 0.06935460056039 0.42300445309416 0.13405753221348 127.600 > 5 68 Te 0.40268793389372 0.42300445309416 0.13405753221348 127.600 > 5 69 Te 0.73602126722706 0.42300445309416 0.13405753221348 127.600 > 5 70 Te 0.06935460056039 0.75633778642750 0.13405753221348 127.600 > 5 71 Te 0.40268793389372 0.75633778642750 0.13405753221348 127.600 > 5 72 Te 0.73602126722706 0.75633778642750 0.13405753221348 127.600 > 5 73 Te 0.26397873277294 0.24366221357250 0.13405753221348 127.600 > 6 74 Te 0.59731206610628 0.24366221357250 0.13405753221348 127.600 > 6 75 Te 0.93064539943961 0.24366221357250 0.13405753221348 127.600 > 6 76 Te 0.26397873277294 0.57699554690584 0.13405753221348 127.600 > 6 77 Te 0.59731206610628 0.57699554690584 0.13405753221348 127.600 > 6 78 Te 0.93064539943961 0.57699554690584 0.13405753221348 127.600 > 6 79 Te 0.26397873277294 0.91032888023917 0.13405753221348 127.600 > 6 80 Te 0.59731206610628 0.91032888023917 0.13405753221348 127.600 > 6 81 Te 0.93064539943961 0.91032888023917 0.13405753221348 127.600 > 6 82 Te 0.07699554690584 0.23602126722706 0.36594246778652 127.600 > 7 83 Te 0.41032888023917 0.23602126722706 0.36594246778652 127.600 > 7 84 Te 0.74366221357250 0.23602126722706 0.36594246778652 127.600 > 7 85 Te 0.07699554690584 0.56935460056039 0.36594246778652 127.600 > 7 86 Te 0.41032888023917 0.56935460056039 0.36594246778652 127.600 > 7 87 Te 0.74366221357250 0.56935460056039 0.36594246778652 127.600 > 7 88 Te 0.07699554690584 0.90268793389372 0.36594246778652 127.600 > 7 89 Te 0.41032888023917 0.90268793389372 0.36594246778652 127.600 > 7 90 Te 0.74366221357250 0.90268793389372 0.36594246778652 127.600 > 7 91 Te 0.08967111976083 0.26397873277294 0.86594246778652 127.600 > 4 92 Te 0.42300445309416 0.26397873277294 0.86594246778652 127.600 > 4 93 Te 0.75633778642750 0.26397873277294 0.86594246778652 127.600 > 4 94 Te 0.08967111976083 0.59731206610628 0.86594246778652 127.600 > 4 95 Te 0.42300445309416 0.59731206610628 0.86594246778652 127.600 > 4 96 Te 0.75633778642750 0.59731206610628 0.86594246778652 127.600 > 4 97 Te 0.08967111976083 0.93064539943961 0.86594246778652 127.600 > 4 98 Te 0.42300445309416 0.93064539943961 0.86594246778652 127.600 > 4 99 Te 0.75633778642750 0.93064539943961 0.86594246778652 127.600 > 4 100 Te 0.23602126722706 0.25633778642750 0.63405753221348 127.600 > 5 101 Te 0.56935460056039 0.25633778642750 0.63405753221348 127.600 > 5 102 Te 0.90268793389372 0.25633778642750 0.63405753221348 127.600 > 5 103 Te 0.23602126722706 0.58967111976083 0.63405753221348 127.600 > 5 104 Te 0.56935460056039 0.58967111976083 0.63405753221348 127.600 > 5 105 Te 0.90268793389372 0.58967111976083 0.63405753221348 127.600 > 5 106 Te 0.23602126722706 0.92300445309416 0.63405753221348 127.600 > 5 107 Te 0.56935460056039 0.92300445309416 0.63405753221348 127.600 > 5 108 Te 0.90268793389372 0.92300445309416 0.63405753221348 127.600 > 5 109 Te 0.09731206610628 0.07699554690584 0.63405753221348 127.600 > 6 110 Te 0.43064539943961 0.07699554690584 0.63405753221348 127.600 > 6 111 Te 0.76397873277294 0.07699554690584 0.63405753221348 127.600 > 6 112 Te 0.09731206610628 0.41032888023917 0.63405753221348 127.600 > 6 113 Te 0.43064539943961 0.41032888023917 0.63405753221348 127.600 > 6 114 Te 0.76397873277294 0.41032888023917 0.63405753221348 127.600 > 6 115 Te 0.09731206610628 0.74366221357250 0.63405753221348 127.600 > 6 116 Te 0.43064539943961 0.74366221357250 0.63405753221348 127.600 > 6 117 Te 0.76397873277294 0.74366221357250 0.63405753221348 127.600 > 6 118 Te 0.24366221357250 0.06935460056039 0.86594246778652 127.600 > 7 119 Te 0.57699554690584 0.06935460056039 0.86594246778652 127.600 > 7 120 Te 0.91032888023917 0.06935460056039 0.86594246778652 127.600 > 7 121 Te 0.24366221357250 0.40268793389372 0.86594246778652 127.600 > 7 122 Te 0.57699554690584 0.40268793389372 0.86594246778652 127.600 > 7 123 Te 0.91032888023917 0.40268793389372 0.86594246778652 127.600 > 7 124 Te 0.24366221357250 0.73602126722706 0.86594246778652 127.600 > 7 125 Te 0.57699554690584 0.73602126722706 0.86594246778652 127.600 > 7 126 Te 0.91032888023917 0.73602126722706 0.86594246778652 127.600 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.5904359 -0.0000002 0.0000000 0.0000002 12.5904359 0.0000000 0.0000000 0.0000000 10.8353091 -------------------------- Born effective charges -------------------------- 1 Zn 2.1020665 0.4200318 0.0000000 -0.4200318 2.1020665 0.0000000 0.0000000 0.0000000 2.0669259 2 In 2.7644470 -0.6371956 0.0000000 0.6371956 2.7644470 0.0000000 0.0000000 0.0000000 2.6955821 3 In 2.6745125 0.2319217 0.0000000 -0.2319217 2.6745125 0.0000000 0.0000000 0.0000000 2.8863574 4 Te -1.9920079 0.4524857 -0.4727180 0.4598647 -1.7785051 -0.5020239 -0.3468376 -0.3897684 -1.9122163 5 Te -1.7785051 -0.4598647 -0.5020239 -0.4524857 -1.9920079 0.4727180 -0.3897684 0.3468376 -1.9122163 6 Te -1.7785051 -0.4598647 0.5020239 -0.4524857 -1.9920079 -0.4727180 0.3897684 -0.3468376 -1.9122163 7 Te -1.9920079 0.4524857 0.4727180 0.4598647 -1.7785051 0.5020239 0.3468376 0.3897684 -1.9122163 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1048 Number of blocks in projector: 1048 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 222 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (1048, 1031), data: False |-- (134, 130), data: True |-- (222, 218), data: True |-- (260, 255), data: True |-- (432, 428), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 240 - Time: 1.296 Solver_block: 200 / 240 - Time: 1.272 Solver_block: 240 / 240 - Time: 0.571 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.167 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1048 Number of blocks in projector: 1048 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 222 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (1048, 1031), data: False |-- (134, 130), data: True |-- (222, 218), data: True |-- (260, 255), data: True |-- (432, 428), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:55:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:55:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.053676829999999 3.053676829999999 6.129031015000000 b 3.053676829999999 -3.053676829999999 6.129031015000000 c 3.053676829999999 3.053676829999999 -6.129031015000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 3 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 4 Te 0.65787866610535 0.13495582706901 0.06094955760132 127.600 5 Te 0.40307089149597 0.34212133389465 0.47707716096366 127.600 6 Te 0.86504417293099 0.92599373053231 0.52292283903634 127.600 7 Te 0.07400626946769 0.59692910850403 0.93905044239868 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.322060979999993 0.000000000000000 0.000000000000000 b 0.000000000000000 18.322060979999993 0.000000000000000 c 0.000000000000000 0.000000000000000 12.258062030000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 1 4 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 1 5 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 1 6 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 1 7 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 1 8 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 1 9 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 1 10 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 1 11 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 1 12 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 1 13 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 1 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 15 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 1 16 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 1 17 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 1 18 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 1 19 In 0.16666666666667 0.16666666666667 0.00000000000000 114.818 > 19 20 In 0.50000000000000 0.16666666666667 0.00000000000000 114.818 > 19 21 In 0.83333333333333 0.16666666666667 0.00000000000000 114.818 > 19 22 In 0.16666666666667 0.50000000000000 0.00000000000000 114.818 > 19 23 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 19 24 In 0.83333333333333 0.50000000000000 0.00000000000000 114.818 > 19 25 In 0.16666666666667 0.83333333333333 0.00000000000000 114.818 > 19 26 In 0.50000000000000 0.83333333333333 0.00000000000000 114.818 > 19 27 In 0.83333333333333 0.83333333333333 0.00000000000000 114.818 > 19 28 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 28 29 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 28 30 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 28 31 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 28 32 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 28 33 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 28 34 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 28 35 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 28 36 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 28 37 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 19 38 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 19 39 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 19 40 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 19 41 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 19 42 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 19 43 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 19 44 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 19 45 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 19 46 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 28 47 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 28 48 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 28 49 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 28 50 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 28 51 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 28 52 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 28 53 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 28 54 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 28 55 Te 0.25633778642750 0.09731206610628 0.36594246778652 127.600 > 55 56 Te 0.58967111976083 0.09731206610628 0.36594246778652 127.600 > 55 57 Te 0.92300445309416 0.09731206610628 0.36594246778652 127.600 > 55 58 Te 0.25633778642750 0.43064539943961 0.36594246778652 127.600 > 55 59 Te 0.58967111976083 0.43064539943961 0.36594246778652 127.600 > 55 60 Te 0.92300445309416 0.43064539943961 0.36594246778652 127.600 > 55 61 Te 0.25633778642750 0.76397873277294 0.36594246778652 127.600 > 55 62 Te 0.58967111976083 0.76397873277294 0.36594246778652 127.600 > 55 63 Te 0.92300445309416 0.76397873277294 0.36594246778652 127.600 > 55 64 Te 0.06935460056039 0.08967111976083 0.13405753221348 127.600 > 64 65 Te 0.40268793389372 0.08967111976083 0.13405753221348 127.600 > 64 66 Te 0.73602126722706 0.08967111976083 0.13405753221348 127.600 > 64 67 Te 0.06935460056039 0.42300445309416 0.13405753221348 127.600 > 64 68 Te 0.40268793389372 0.42300445309416 0.13405753221348 127.600 > 64 69 Te 0.73602126722706 0.42300445309416 0.13405753221348 127.600 > 64 70 Te 0.06935460056039 0.75633778642750 0.13405753221348 127.600 > 64 71 Te 0.40268793389372 0.75633778642750 0.13405753221348 127.600 > 64 72 Te 0.73602126722706 0.75633778642750 0.13405753221348 127.600 > 64 73 Te 0.26397873277294 0.24366221357250 0.13405753221348 127.600 > 73 74 Te 0.59731206610628 0.24366221357250 0.13405753221348 127.600 > 73 75 Te 0.93064539943961 0.24366221357250 0.13405753221348 127.600 > 73 76 Te 0.26397873277294 0.57699554690584 0.13405753221348 127.600 > 73 77 Te 0.59731206610628 0.57699554690584 0.13405753221348 127.600 > 73 78 Te 0.93064539943961 0.57699554690584 0.13405753221348 127.600 > 73 79 Te 0.26397873277294 0.91032888023917 0.13405753221348 127.600 > 73 80 Te 0.59731206610628 0.91032888023917 0.13405753221348 127.600 > 73 81 Te 0.93064539943961 0.91032888023917 0.13405753221348 127.600 > 73 82 Te 0.07699554690584 0.23602126722706 0.36594246778652 127.600 > 82 83 Te 0.41032888023917 0.23602126722706 0.36594246778652 127.600 > 82 84 Te 0.74366221357250 0.23602126722706 0.36594246778652 127.600 > 82 85 Te 0.07699554690584 0.56935460056039 0.36594246778652 127.600 > 82 86 Te 0.41032888023917 0.56935460056039 0.36594246778652 127.600 > 82 87 Te 0.74366221357250 0.56935460056039 0.36594246778652 127.600 > 82 88 Te 0.07699554690584 0.90268793389372 0.36594246778652 127.600 > 82 89 Te 0.41032888023917 0.90268793389372 0.36594246778652 127.600 > 82 90 Te 0.74366221357250 0.90268793389372 0.36594246778652 127.600 > 82 91 Te 0.08967111976083 0.26397873277294 0.86594246778652 127.600 > 55 92 Te 0.42300445309416 0.26397873277294 0.86594246778652 127.600 > 55 93 Te 0.75633778642750 0.26397873277294 0.86594246778652 127.600 > 55 94 Te 0.08967111976083 0.59731206610628 0.86594246778652 127.600 > 55 95 Te 0.42300445309416 0.59731206610628 0.86594246778652 127.600 > 55 96 Te 0.75633778642750 0.59731206610628 0.86594246778652 127.600 > 55 97 Te 0.08967111976083 0.93064539943961 0.86594246778652 127.600 > 55 98 Te 0.42300445309416 0.93064539943961 0.86594246778652 127.600 > 55 99 Te 0.75633778642750 0.93064539943961 0.86594246778652 127.600 > 55 100 Te 0.23602126722706 0.25633778642750 0.63405753221348 127.600 > 64 101 Te 0.56935460056039 0.25633778642750 0.63405753221348 127.600 > 64 102 Te 0.90268793389372 0.25633778642750 0.63405753221348 127.600 > 64 103 Te 0.23602126722706 0.58967111976083 0.63405753221348 127.600 > 64 104 Te 0.56935460056039 0.58967111976083 0.63405753221348 127.600 > 64 105 Te 0.90268793389372 0.58967111976083 0.63405753221348 127.600 > 64 106 Te 0.23602126722706 0.92300445309416 0.63405753221348 127.600 > 64 107 Te 0.56935460056039 0.92300445309416 0.63405753221348 127.600 > 64 108 Te 0.90268793389372 0.92300445309416 0.63405753221348 127.600 > 64 109 Te 0.09731206610628 0.07699554690584 0.63405753221348 127.600 > 73 110 Te 0.43064539943961 0.07699554690584 0.63405753221348 127.600 > 73 111 Te 0.76397873277294 0.07699554690584 0.63405753221348 127.600 > 73 112 Te 0.09731206610628 0.41032888023917 0.63405753221348 127.600 > 73 113 Te 0.43064539943961 0.41032888023917 0.63405753221348 127.600 > 73 114 Te 0.76397873277294 0.41032888023917 0.63405753221348 127.600 > 73 115 Te 0.09731206610628 0.74366221357250 0.63405753221348 127.600 > 73 116 Te 0.43064539943961 0.74366221357250 0.63405753221348 127.600 > 73 117 Te 0.76397873277294 0.74366221357250 0.63405753221348 127.600 > 73 118 Te 0.24366221357250 0.06935460056039 0.86594246778652 127.600 > 82 119 Te 0.57699554690584 0.06935460056039 0.86594246778652 127.600 > 82 120 Te 0.91032888023917 0.06935460056039 0.86594246778652 127.600 > 82 121 Te 0.24366221357250 0.40268793389372 0.86594246778652 127.600 > 82 122 Te 0.57699554690584 0.40268793389372 0.86594246778652 127.600 > 82 123 Te 0.91032888023917 0.40268793389372 0.86594246778652 127.600 > 82 124 Te 0.24366221357250 0.73602126722706 0.86594246778652 127.600 > 82 125 Te 0.57699554690584 0.73602126722706 0.86594246778652 127.600 > 82 126 Te 0.91032888023917 0.73602126722706 0.86594246778652 127.600 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.5904359 -0.0000002 0.0000000 0.0000002 12.5904359 0.0000000 0.0000000 0.0000000 10.8353091 -------------------------- Born effective charges -------------------------- 1 Zn 2.1020665 0.4200318 0.0000000 -0.4200318 2.1020665 0.0000000 0.0000000 0.0000000 2.0669259 2 In 2.7644470 -0.6371956 0.0000000 0.6371956 2.7644470 0.0000000 0.0000000 0.0000000 2.6955821 3 In 2.6745125 0.2319217 0.0000000 -0.2319217 2.6745125 0.0000000 0.0000000 0.0000000 2.8863574 4 Te -1.9920079 0.4524857 -0.4727180 0.4598647 -1.7785051 -0.5020239 -0.3468376 -0.3897684 -1.9122163 5 Te -1.7785051 -0.4598647 -0.5020239 -0.4524857 -1.9920079 0.4727180 -0.3897684 0.3468376 -1.9122163 6 Te -1.7785051 -0.4598647 0.5020239 -0.4524857 -1.9920079 -0.4727180 0.3897684 -0.3468376 -1.9122163 7 Te -1.9920079 0.4524857 0.4727180 0.4598647 -1.7785051 0.5020239 0.3468376 0.3897684 -1.9122163 ---------------------------------------------------------------------------- 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[ 19, 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[ 28, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 04:55:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:55:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.053676829999999 3.053676829999999 6.129031015000000 b 3.053676829999999 -3.053676829999999 6.129031015000000 c 3.053676829999999 3.053676829999999 -6.129031015000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 3 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 4 Te 0.65787866610535 0.13495582706901 0.06094955760132 127.600 5 Te 0.40307089149597 0.34212133389465 0.47707716096366 127.600 6 Te 0.86504417293099 0.92599373053231 0.52292283903634 127.600 7 Te 0.07400626946769 0.59692910850403 0.93905044239868 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.322060979999993 0.000000000000000 0.000000000000000 b 0.000000000000000 18.322060979999993 0.000000000000000 c 0.000000000000000 0.000000000000000 12.258062030000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 1 4 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 1 5 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 1 6 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 1 7 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 1 8 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 1 9 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 1 10 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 1 11 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 1 12 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 1 13 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 1 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 15 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 1 16 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 1 17 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 1 18 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 1 19 In 0.16666666666667 0.16666666666667 0.00000000000000 114.818 > 19 20 In 0.50000000000000 0.16666666666667 0.00000000000000 114.818 > 19 21 In 0.83333333333333 0.16666666666667 0.00000000000000 114.818 > 19 22 In 0.16666666666667 0.50000000000000 0.00000000000000 114.818 > 19 23 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 19 24 In 0.83333333333333 0.50000000000000 0.00000000000000 114.818 > 19 25 In 0.16666666666667 0.83333333333333 0.00000000000000 114.818 > 19 26 In 0.50000000000000 0.83333333333333 0.00000000000000 114.818 > 19 27 In 0.83333333333333 0.83333333333333 0.00000000000000 114.818 > 19 28 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 28 29 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 28 30 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 28 31 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 28 32 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 28 33 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 28 34 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 28 35 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 28 36 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 28 37 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 19 38 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 19 39 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 19 40 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 19 41 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 19 42 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 19 43 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 19 44 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 19 45 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 19 46 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 28 47 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 28 48 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 28 49 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 28 50 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 28 51 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 28 52 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 28 53 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 28 54 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 28 55 Te 0.25633778642750 0.09731206610628 0.36594246778652 127.600 > 55 56 Te 0.58967111976083 0.09731206610628 0.36594246778652 127.600 > 55 57 Te 0.92300445309416 0.09731206610628 0.36594246778652 127.600 > 55 58 Te 0.25633778642750 0.43064539943961 0.36594246778652 127.600 > 55 59 Te 0.58967111976083 0.43064539943961 0.36594246778652 127.600 > 55 60 Te 0.92300445309416 0.43064539943961 0.36594246778652 127.600 > 55 61 Te 0.25633778642750 0.76397873277294 0.36594246778652 127.600 > 55 62 Te 0.58967111976083 0.76397873277294 0.36594246778652 127.600 > 55 63 Te 0.92300445309416 0.76397873277294 0.36594246778652 127.600 > 55 64 Te 0.06935460056039 0.08967111976083 0.13405753221348 127.600 > 64 65 Te 0.40268793389372 0.08967111976083 0.13405753221348 127.600 > 64 66 Te 0.73602126722706 0.08967111976083 0.13405753221348 127.600 > 64 67 Te 0.06935460056039 0.42300445309416 0.13405753221348 127.600 > 64 68 Te 0.40268793389372 0.42300445309416 0.13405753221348 127.600 > 64 69 Te 0.73602126722706 0.42300445309416 0.13405753221348 127.600 > 64 70 Te 0.06935460056039 0.75633778642750 0.13405753221348 127.600 > 64 71 Te 0.40268793389372 0.75633778642750 0.13405753221348 127.600 > 64 72 Te 0.73602126722706 0.75633778642750 0.13405753221348 127.600 > 64 73 Te 0.26397873277294 0.24366221357250 0.13405753221348 127.600 > 73 74 Te 0.59731206610628 0.24366221357250 0.13405753221348 127.600 > 73 75 Te 0.93064539943961 0.24366221357250 0.13405753221348 127.600 > 73 76 Te 0.26397873277294 0.57699554690584 0.13405753221348 127.600 > 73 77 Te 0.59731206610628 0.57699554690584 0.13405753221348 127.600 > 73 78 Te 0.93064539943961 0.57699554690584 0.13405753221348 127.600 > 73 79 Te 0.26397873277294 0.91032888023917 0.13405753221348 127.600 > 73 80 Te 0.59731206610628 0.91032888023917 0.13405753221348 127.600 > 73 81 Te 0.93064539943961 0.91032888023917 0.13405753221348 127.600 > 73 82 Te 0.07699554690584 0.23602126722706 0.36594246778652 127.600 > 82 83 Te 0.41032888023917 0.23602126722706 0.36594246778652 127.600 > 82 84 Te 0.74366221357250 0.23602126722706 0.36594246778652 127.600 > 82 85 Te 0.07699554690584 0.56935460056039 0.36594246778652 127.600 > 82 86 Te 0.41032888023917 0.56935460056039 0.36594246778652 127.600 > 82 87 Te 0.74366221357250 0.56935460056039 0.36594246778652 127.600 > 82 88 Te 0.07699554690584 0.90268793389372 0.36594246778652 127.600 > 82 89 Te 0.41032888023917 0.90268793389372 0.36594246778652 127.600 > 82 90 Te 0.74366221357250 0.90268793389372 0.36594246778652 127.600 > 82 91 Te 0.08967111976083 0.26397873277294 0.86594246778652 127.600 > 55 92 Te 0.42300445309416 0.26397873277294 0.86594246778652 127.600 > 55 93 Te 0.75633778642750 0.26397873277294 0.86594246778652 127.600 > 55 94 Te 0.08967111976083 0.59731206610628 0.86594246778652 127.600 > 55 95 Te 0.42300445309416 0.59731206610628 0.86594246778652 127.600 > 55 96 Te 0.75633778642750 0.59731206610628 0.86594246778652 127.600 > 55 97 Te 0.08967111976083 0.93064539943961 0.86594246778652 127.600 > 55 98 Te 0.42300445309416 0.93064539943961 0.86594246778652 127.600 > 55 99 Te 0.75633778642750 0.93064539943961 0.86594246778652 127.600 > 55 100 Te 0.23602126722706 0.25633778642750 0.63405753221348 127.600 > 64 101 Te 0.56935460056039 0.25633778642750 0.63405753221348 127.600 > 64 102 Te 0.90268793389372 0.25633778642750 0.63405753221348 127.600 > 64 103 Te 0.23602126722706 0.58967111976083 0.63405753221348 127.600 > 64 104 Te 0.56935460056039 0.58967111976083 0.63405753221348 127.600 > 64 105 Te 0.90268793389372 0.58967111976083 0.63405753221348 127.600 > 64 106 Te 0.23602126722706 0.92300445309416 0.63405753221348 127.600 > 64 107 Te 0.56935460056039 0.92300445309416 0.63405753221348 127.600 > 64 108 Te 0.90268793389372 0.92300445309416 0.63405753221348 127.600 > 64 109 Te 0.09731206610628 0.07699554690584 0.63405753221348 127.600 > 73 110 Te 0.43064539943961 0.07699554690584 0.63405753221348 127.600 > 73 111 Te 0.76397873277294 0.07699554690584 0.63405753221348 127.600 > 73 112 Te 0.09731206610628 0.41032888023917 0.63405753221348 127.600 > 73 113 Te 0.43064539943961 0.41032888023917 0.63405753221348 127.600 > 73 114 Te 0.76397873277294 0.41032888023917 0.63405753221348 127.600 > 73 115 Te 0.09731206610628 0.74366221357250 0.63405753221348 127.600 > 73 116 Te 0.43064539943961 0.74366221357250 0.63405753221348 127.600 > 73 117 Te 0.76397873277294 0.74366221357250 0.63405753221348 127.600 > 73 118 Te 0.24366221357250 0.06935460056039 0.86594246778652 127.600 > 82 119 Te 0.57699554690584 0.06935460056039 0.86594246778652 127.600 > 82 120 Te 0.91032888023917 0.06935460056039 0.86594246778652 127.600 > 82 121 Te 0.24366221357250 0.40268793389372 0.86594246778652 127.600 > 82 122 Te 0.57699554690584 0.40268793389372 0.86594246778652 127.600 > 82 123 Te 0.91032888023917 0.40268793389372 0.86594246778652 127.600 > 82 124 Te 0.24366221357250 0.73602126722706 0.86594246778652 127.600 > 82 125 Te 0.57699554690584 0.73602126722706 0.86594246778652 127.600 > 82 126 Te 0.91032888023917 0.73602126722706 0.86594246778652 127.600 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.5904359 -0.0000002 0.0000000 0.0000002 12.5904359 0.0000000 0.0000000 0.0000000 10.8353091 -------------------------- Born effective charges -------------------------- 1 Zn 2.1020665 0.4200318 0.0000000 -0.4200318 2.1020665 0.0000000 0.0000000 0.0000000 2.0669259 2 In 2.7644470 -0.6371956 0.0000000 0.6371956 2.7644470 0.0000000 0.0000000 0.0000000 2.6955821 3 In 2.6745125 0.2319217 0.0000000 -0.2319217 2.6745125 0.0000000 0.0000000 0.0000000 2.8863574 4 Te -1.9920079 0.4524857 -0.4727180 0.4598647 -1.7785051 -0.5020239 -0.3468376 -0.3897684 -1.9122163 5 Te -1.7785051 -0.4598647 -0.5020239 -0.4524857 -1.9920079 0.4727180 -0.3897684 0.3468376 -1.9122163 6 Te -1.7785051 -0.4598647 0.5020239 -0.4524857 -1.9920079 -0.4727180 0.3897684 -0.3468376 -1.9122163 7 Te -1.9920079 0.4524857 0.4727180 0.4598647 -1.7785051 0.5020239 0.3468376 0.3897684 -1.9122163 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.68, Number of G-points: 297, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/86) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.824 ( -0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.892 ( -0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.821 ( 0.000 -0.000 0.000) 0.000 4.821 ( 0.000 0.000 0.000) 0.000 5.007 ( -0.000 0.000 0.000) 0.000 5.007 ( 0.000 0.000 0.000) 0.000 5.130 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/86) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 14.115 0.248 -1.688) 14.218 0.882 ( 12.901 -0.716 9.287) 15.912 1.151 ( 11.334 0.481 9.298) 14.668 1.524 ( 0.576 1.232 -1.206) 1.817 1.593 ( 3.077 -1.833 -0.925) 3.699 1.675 ( 4.152 0.036 -1.064) 4.286 1.783 ( -1.424 0.275 -0.384) 1.500 1.953 ( -0.640 0.416 -3.111) 3.203 2.209 ( -1.967 -0.186 -2.022) 2.827 2.939 ( 0.891 0.226 1.405) 1.679 3.581 ( -6.715 -0.270 -0.032) 6.720 3.733 ( -3.231 -0.027 -2.511) 4.092 4.428 ( -2.946 0.046 2.324) 3.753 4.767 ( 1.609 -0.043 -0.749) 1.775 4.790 ( 1.859 0.178 0.966) 2.103 4.858 ( 1.129 0.036 2.014) 2.310 4.990 ( 0.557 -0.344 -1.536) 1.669 5.070 ( 0.483 -0.260 0.049) 0.551 5.099 ( 0.363 1.033 1.284) 1.687 5.287 ( 2.139 -1.094 -3.534) 4.274 5.460 ( -5.766 0.537 2.815) 6.439 ======================= Grid point 2 (3/86) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 -0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 -0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 -0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 -0.000 0.000) 0.000 2.115 ( 0.000 -0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 4.390 ( 0.000 -0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 -0.000 0.000) 0.000 4.873 ( 0.000 0.000 -0.000) 0.000 4.977 ( 0.000 -0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.128 ( 0.000 -0.000 0.000) 0.000 5.267 ( 0.000 -0.000 0.000) 0.000 5.339 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/86) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 7.617 9.136 0.000) 11.895 0.583 ( 13.010 13.551 0.000) 18.785 0.839 ( 17.936 17.032 0.000) 24.735 1.448 ( -0.214 -0.722 -0.000) 0.753 1.613 ( 0.694 3.325 0.000) 3.397 1.663 ( -0.809 -2.630 -0.000) 2.751 1.838 ( -2.321 -2.847 -0.000) 3.673 1.968 ( -0.071 -0.026 -0.000) 0.076 2.271 ( -1.195 -1.139 -0.000) 1.650 2.919 ( 1.571 1.429 0.000) 2.124 3.642 ( -2.370 -2.220 -0.000) 3.247 3.822 ( -2.666 -2.602 -0.000) 3.725 4.438 ( -0.761 -0.803 -0.000) 1.106 4.756 ( 0.687 1.090 0.000) 1.288 4.764 ( 1.677 0.958 0.000) 1.931 4.826 ( -0.017 0.153 0.000) 0.153 5.005 ( -0.714 1.962 0.000) 2.088 5.029 ( 2.726 0.227 0.000) 2.735 5.107 ( -0.820 -1.161 -0.000) 1.421 5.336 ( -1.863 -0.865 -0.000) 2.054 5.438 ( -0.473 -1.177 -0.000) 1.269 ======================= Grid point 6 (5/86) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 8.360 -2.454 0.155) 8.714 1.000 ( 9.487 0.197 -0.222) 9.492 1.292 ( -0.267 1.317 4.476) 4.673 1.487 ( 0.582 -5.779 -1.879) 6.104 1.567 ( 0.302 -4.622 -0.083) 4.633 1.681 ( 0.611 -5.170 1.516) 5.422 1.857 ( 0.156 0.016 -1.056) 1.068 1.935 ( 0.543 -0.306 0.284) 0.685 2.203 ( -0.571 4.031 -0.533) 4.106 3.038 ( 3.955 4.722 1.049) 6.249 3.451 ( -5.763 2.547 -1.951) 6.596 3.677 ( -2.031 -0.116 -0.475) 2.089 4.407 ( -0.875 1.830 1.120) 2.317 4.797 ( 0.875 -0.732 0.669) 1.322 4.826 ( 1.207 0.290 -0.284) 1.274 4.889 ( 0.993 1.031 1.249) 1.900 4.961 ( -0.609 -1.663 -0.291) 1.795 5.094 ( 0.279 -0.932 -0.432) 1.065 5.125 ( 0.356 0.726 0.815) 1.148 5.214 ( -1.265 -2.981 0.152) 3.242 5.427 ( -1.160 2.068 -1.266) 2.688 ======================= Grid point 7 (6/86) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -7.459 2.184 0.315) 7.779 1.120 ( -7.325 -8.277 -5.665) 12.420 1.319 ( -1.187 -4.562 -0.400) 4.731 1.465 ( -0.281 -1.966 -2.071) 2.869 1.562 ( -0.821 -6.129 3.233) 6.978 1.727 ( 4.030 -1.243 0.227) 4.223 1.824 ( -2.242 0.418 3.572) 4.238 1.919 ( 0.340 -0.571 -3.342) 3.408 2.199 ( -1.289 6.252 0.994) 6.461 3.060 ( -3.631 4.850 -2.418) 6.524 3.430 ( 6.486 2.460 1.525) 7.102 3.651 ( -0.172 -0.671 1.979) 2.096 4.429 ( 1.826 1.623 -1.079) 2.670 4.799 ( -1.676 0.553 0.449) 1.821 4.833 ( -1.210 -0.891 -0.033) 1.503 4.900 ( 1.186 -0.662 -2.470) 2.819 4.977 ( -0.409 0.212 0.987) 1.089 5.051 ( -0.050 -1.117 0.764) 1.354 5.118 ( -0.182 -0.304 -0.354) 0.501 5.295 ( -1.126 -2.669 -0.113) 2.900 5.373 ( 3.768 2.818 -0.148) 4.707 ======================= Grid point 8 (7/86) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -3.540 7.874 -8.766) 12.303 0.546 ( -10.902 6.645 -4.783) 13.634 1.061 ( -13.687 13.575 -13.941) 23.790 1.422 ( 1.055 -0.757 2.463) 2.784 1.585 ( -0.785 -0.672 2.669) 2.862 1.648 ( -1.004 2.317 1.202) 2.797 1.831 ( 1.578 -1.729 0.771) 2.464 1.951 ( -0.663 0.863 1.915) 2.203 2.236 ( 0.946 -1.048 3.516) 3.789 2.943 ( -0.783 0.911 -1.993) 2.327 3.658 ( 2.862 -3.021 -1.407) 4.393 3.778 ( 2.488 -2.494 3.851) 5.219 4.481 ( 2.169 -2.103 -3.382) 4.535 4.756 ( -1.051 1.693 0.393) 2.031 4.767 ( -1.350 0.662 -0.392) 1.553 4.826 ( -0.336 0.260 -0.087) 0.434 4.992 ( -1.903 1.884 2.313) 3.538 5.044 ( -0.249 0.066 -2.230) 2.245 5.110 ( 0.030 0.702 -0.827) 1.085 5.234 ( -2.090 1.511 4.254) 4.975 5.545 ( 5.082 -4.929 -4.854) 8.584 ======================= Grid point 9 (8/86) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 4.317 5.605 0.000) 7.075 1.043 ( 8.598 8.510 0.000) 12.098 1.307 ( 6.099 1.096 0.000) 6.196 1.344 ( -5.523 -1.622 -0.000) 5.756 1.477 ( -1.800 -2.638 -0.000) 3.194 1.638 ( -4.571 -2.206 -0.000) 5.076 1.817 ( -4.469 -6.685 -0.000) 8.041 1.928 ( 3.199 3.875 0.000) 5.025 2.257 ( 0.454 0.540 0.000) 0.706 3.040 ( 4.788 4.157 0.000) 6.341 3.573 ( -0.449 0.270 -0.000) 0.523 3.732 ( -1.733 -1.415 -0.000) 2.238 4.433 ( 0.718 0.630 0.000) 0.955 4.778 ( -0.365 0.044 -0.000) 0.367 4.808 ( 0.067 -1.070 -0.000) 1.072 4.837 ( 2.089 0.776 0.000) 2.229 4.983 ( -3.062 -0.459 -0.000) 3.096 5.070 ( 0.932 -0.837 0.000) 1.253 5.106 ( 1.583 1.025 0.000) 1.886 5.219 ( -4.382 -2.034 -0.000) 4.831 5.467 ( 2.086 1.249 0.000) 2.431 ======================= Grid point 10 (9/86) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 1.413 -3.410 2.315) 4.357 1.176 ( 0.653 0.519 -3.077) 3.188 1.288 ( -4.148 -5.251 -1.028) 6.770 1.331 ( -3.349 -6.036 2.531) 7.352 1.448 ( 7.955 -4.188 -0.337) 8.996 1.552 ( 1.050 -6.546 -1.460) 6.788 1.685 ( -2.058 -6.355 4.703) 8.170 1.956 ( -0.933 -1.811 -6.104) 6.435 2.347 ( 1.461 6.972 3.057) 7.752 3.236 ( 2.807 5.847 0.875) 6.545 3.484 ( -1.919 6.830 -2.509) 7.525 3.649 ( -2.037 1.515 0.923) 2.701 4.462 ( 0.807 3.281 0.240) 3.387 4.783 ( 0.642 -1.252 1.633) 2.155 4.838 ( -0.672 -0.246 0.041) 0.717 4.879 ( -0.066 -2.373 0.162) 2.380 4.960 ( 1.789 -0.551 -1.273) 2.264 5.022 ( -0.921 -2.288 -0.234) 2.477 5.101 ( -0.385 -1.591 -0.113) 1.641 5.223 ( 1.577 -0.245 1.325) 2.075 5.460 ( -1.241 3.383 -1.311) 3.834 ======================= Grid point 11 (10/86) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -2.263 2.117 -6.203) 6.934 0.881 ( -4.442 4.396 -1.495) 6.426 1.253 ( 3.248 -1.684 2.336) 4.341 1.395 ( 0.209 -2.799 -2.058) 3.480 1.483 ( 1.825 -0.612 -0.503) 1.989 1.796 ( -0.104 1.206 4.412) 4.575 1.833 ( 0.628 -5.096 -0.774) 5.192 1.896 ( 4.287 -0.615 -1.447) 4.566 2.252 ( -6.111 5.608 0.190) 8.296 3.090 ( -4.862 5.382 -2.751) 7.757 3.537 ( 1.739 -2.853 0.757) 3.426 3.634 ( 0.609 0.040 3.292) 3.349 4.484 ( 0.324 -0.180 -1.670) 1.711 4.779 ( -0.337 0.614 0.594) 0.918 4.808 ( -0.982 0.230 0.113) 1.015 4.880 ( -0.900 0.846 -1.133) 1.676 4.977 ( 0.448 -0.918 0.780) 1.285 5.063 ( 1.694 -0.650 0.083) 1.816 5.138 ( 1.710 0.887 -1.217) 2.279 5.210 ( -1.457 -1.852 -0.271) 2.372 5.458 ( 1.428 -0.838 -0.228) 1.672 ======================= Grid point 13 (11/86) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.332 1.499 0.000) 1.535 1.149 ( -0.039 -2.146 -0.000) 2.147 1.254 ( -1.663 -0.436 -0.000) 1.719 1.277 ( -4.075 -6.439 -0.000) 7.620 1.371 ( -6.308 -4.123 -0.000) 7.536 1.480 ( -5.751 -4.299 -0.000) 7.180 1.594 ( 2.626 0.847 0.000) 2.759 2.044 ( 0.324 0.183 0.000) 0.372 2.329 ( 3.365 3.335 0.000) 4.738 3.241 ( 4.565 4.018 0.000) 6.081 3.643 ( 1.312 2.712 0.000) 3.012 3.704 ( 0.982 0.718 0.000) 1.217 4.495 ( 2.271 2.169 0.000) 3.141 4.740 ( -1.007 -1.258 -0.000) 1.611 4.777 ( -0.189 -0.902 -0.000) 0.922 4.891 ( 1.437 -0.433 0.000) 1.501 4.919 ( -1.468 -0.378 -0.000) 1.516 5.024 ( -1.976 -0.844 -0.000) 2.149 5.100 ( -2.579 -1.803 -0.000) 3.147 5.188 ( 1.491 1.352 0.000) 2.013 5.531 ( 1.282 1.026 0.000) 1.642 ======================= Grid point 14 (12/86) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 1.360 -0.586 2.456) 2.868 1.008 ( -2.123 2.163 -2.421) 3.879 1.130 ( 0.960 -1.162 2.065) 2.556 1.335 ( 2.759 -4.896 0.995) 5.707 1.452 ( 6.453 -3.900 -2.623) 7.983 1.552 ( 3.722 -4.487 5.340) 7.906 1.633 ( 1.906 -2.246 -1.644) 3.374 1.883 ( 0.782 -1.032 -7.146) 7.263 2.448 ( -3.019 2.981 3.134) 5.275 3.332 ( -2.107 1.871 0.697) 2.903 3.558 ( -3.402 3.970 -1.913) 5.567 3.644 ( -3.070 3.093 0.815) 4.433 4.524 ( -1.083 1.136 -0.343) 1.607 4.786 ( 1.385 -0.968 1.277) 2.118 4.809 ( -0.715 0.541 -0.554) 1.054 4.841 ( 1.266 -2.047 1.356) 2.762 4.948 ( -0.951 -2.155 0.327) 2.378 5.006 ( 2.612 0.465 -1.629) 3.114 5.095 ( 2.855 -1.920 -0.615) 3.495 5.225 ( -0.545 0.100 0.598) 0.815 5.491 ( -2.069 1.978 -0.471) 2.900 ======================= Grid point 15 (13/86) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -2.130 7.557 0.935) 7.907 1.104 ( 8.154 6.273 -6.141) 11.981 1.366 ( 2.927 1.569 -1.961) 3.857 1.453 ( 7.226 2.056 1.072) 7.589 1.548 ( 1.988 0.530 1.494) 2.543 1.699 ( 1.993 -5.081 0.095) 5.459 1.817 ( -0.602 2.382 2.803) 3.727 1.959 ( 0.898 -0.604 -2.010) 2.283 2.186 ( -6.472 1.589 1.104) 6.755 3.073 ( -5.120 3.777 -2.330) 6.775 3.414 ( -1.992 -6.476 1.402) 6.919 3.655 ( 0.493 -0.011 1.575) 1.651 4.431 ( -1.682 -1.878 -1.055) 2.733 4.788 ( -0.497 1.320 0.987) 1.721 4.837 ( 1.152 1.361 -0.691) 1.912 4.906 ( 0.273 0.055 -0.084) 0.291 4.954 ( 0.345 -0.613 0.353) 0.787 5.087 ( 0.908 0.418 0.013) 0.999 5.138 ( -0.677 -0.770 -0.521) 1.150 5.232 ( 2.313 0.819 -1.561) 2.908 5.403 ( -1.728 -2.866 0.775) 3.435 ======================= Grid point 16 (14/86) ======================= q-point: ( 0.00 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 2.946 7.877 3.460) 9.094 1.017 ( -5.561 10.132 -2.948) 11.928 1.267 ( 0.927 -0.002 -4.561) 4.654 1.458 ( -4.269 -0.855 1.607) 4.641 1.588 ( -5.664 0.852 -1.120) 5.836 1.723 ( -4.945 1.017 -0.382) 5.063 1.845 ( -1.127 -0.546 -1.667) 2.085 1.910 ( 0.717 0.896 2.705) 2.938 2.210 ( 4.114 -0.627 0.061) 4.162 3.023 ( 4.371 3.770 -1.108) 5.877 3.468 ( 3.096 -5.537 1.938) 6.633 3.681 ( -0.094 -1.807 0.895) 2.018 4.405 ( 1.761 -0.878 -1.105) 2.257 4.798 ( -0.642 0.148 -0.822) 1.054 4.819 ( 0.099 1.522 -0.749) 1.699 4.855 ( -0.430 -0.016 -1.515) 1.575 5.001 ( -0.215 -0.743 1.130) 1.369 5.062 ( -1.076 0.801 0.265) 1.368 5.113 ( 0.252 1.084 -0.163) 1.125 5.289 ( -3.640 -0.450 -0.287) 3.679 5.390 ( 3.381 -1.770 1.299) 4.031 ======================= Grid point 17 (15/86) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.767 ( 0.000 0.000 0.000) 0.000 4.854 ( 0.000 0.000 0.000) 0.000 4.939 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.219 ( 0.000 0.000 0.000) 0.000 5.555 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (16/86) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 2.832 0.215 2.825) 4.006 1.146 ( -0.506 -2.077 -4.109) 4.631 1.288 ( 6.185 -0.449 0.512) 6.222 1.324 ( 7.887 4.901 1.666) 9.434 1.452 ( 0.028 -4.174 -0.711) 4.234 1.580 ( 8.223 -1.091 -1.957) 8.523 1.661 ( 6.385 1.284 5.470) 8.505 1.947 ( 1.603 0.803 -5.710) 5.985 2.348 ( -6.911 -1.213 3.112) 7.676 3.224 ( -5.875 -3.404 1.043) 6.869 3.503 ( -7.081 2.773 -3.056) 8.196 3.653 ( -1.000 1.775 0.808) 2.192 4.461 ( -3.296 -0.961 0.244) 3.442 4.774 ( 0.367 -0.064 1.975) 2.010 4.828 ( 1.583 -1.312 1.188) 2.375 4.866 ( 0.024 0.149 -0.750) 0.765 4.934 ( 2.153 1.464 0.224) 2.613 5.067 ( 1.820 -1.123 -1.625) 2.686 5.117 ( 1.878 -0.410 -0.914) 2.128 5.225 ( 1.310 -0.338 1.344) 1.907 5.451 ( -4.084 0.930 -0.997) 4.305 ======================= Grid point 35 (17/86) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -18.581 0.536 -0.000) 18.589 0.421 ( -18.854 1.575 -0.000) 18.919 0.560 ( -26.040 -1.290 -0.000) 26.071 1.498 ( -4.269 -1.705 -0.000) 4.597 1.515 ( -5.513 1.926 -0.000) 5.839 1.719 ( 6.699 -0.138 0.000) 6.701 1.864 ( 3.966 -0.185 0.000) 3.970 1.966 ( -2.684 0.028 -0.000) 2.684 2.283 ( 2.135 -0.010 0.000) 2.135 2.903 ( -0.684 -0.039 -0.000) 0.686 3.667 ( 2.859 0.041 0.000) 2.859 3.851 ( 3.669 0.016 0.000) 3.669 4.443 ( 1.893 -0.038 0.000) 1.893 4.743 ( -1.049 0.121 -0.000) 1.056 4.752 ( -1.279 -0.172 -0.000) 1.291 4.824 ( -0.221 0.073 -0.000) 0.233 4.984 ( -1.238 0.707 -0.000) 1.426 5.028 ( -1.880 -0.682 -0.000) 2.000 5.115 ( 1.475 -0.076 0.000) 1.477 5.357 ( -0.923 0.304 -0.000) 0.972 5.450 ( 2.494 -0.244 0.000) 2.505 ======================= Grid point 36 (18/86) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 9.891 0.540 8.436) 13.011 0.591 ( 14.754 -0.223 12.654) 19.439 0.828 ( 17.936 -0.229 17.741) 25.229 1.477 ( 3.700 1.051 -1.924) 4.301 1.498 ( 5.461 -1.221 -1.821) 5.885 1.682 ( -5.149 0.257 -3.394) 6.172 1.845 ( -2.785 0.001 -2.065) 3.467 1.935 ( 2.645 -0.013 -2.913) 3.935 2.251 ( -2.471 -0.016 -3.787) 4.522 2.934 ( -0.174 0.034 2.624) 2.630 3.689 ( -3.655 -0.039 1.859) 4.101 3.806 ( -3.409 -0.004 -3.749) 5.068 4.510 ( -5.504 0.043 4.313) 6.993 4.739 ( 1.287 0.276 -0.638) 1.463 4.754 ( 1.314 -0.343 0.412) 1.419 4.832 ( 1.175 -0.062 0.516) 1.284 4.952 ( 3.693 0.048 -3.476) 5.072 5.055 ( 0.733 -0.116 2.518) 2.625 5.092 ( 1.546 0.271 0.180) 1.579 5.213 ( 4.184 -0.137 -3.820) 5.667 5.612 ( -8.983 0.032 5.263) 10.411 ======================= Grid point 37 (19/86) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 7.855 0.035 0.572) 7.875 1.218 ( 3.428 -0.828 4.300) 5.561 1.373 ( 1.385 1.133 4.986) 5.298 1.508 ( -0.764 1.967 -0.661) 2.211 1.637 ( 1.842 -3.082 -3.075) 4.727 1.716 ( 1.588 0.086 -3.817) 4.135 1.811 ( 3.492 -1.179 3.652) 5.189 1.910 ( 1.878 2.301 -0.521) 3.015 2.134 ( -1.002 -0.566 -2.338) 2.606 3.012 ( 3.229 0.421 1.975) 3.809 3.399 ( -8.144 -0.477 -1.242) 8.252 3.661 ( -0.286 0.133 -1.559) 1.590 4.412 ( -2.121 0.058 1.119) 2.399 4.786 ( 1.949 -0.384 -0.976) 2.213 4.848 ( 1.192 0.257 0.820) 1.469 4.907 ( -1.457 0.039 1.565) 2.139 4.965 ( 0.847 -0.651 -0.992) 1.458 5.075 ( 1.598 1.299 -0.807) 2.212 5.127 ( 0.055 0.450 0.526) 0.694 5.288 ( 0.050 -2.730 0.978) 2.900 5.370 ( -4.391 1.692 -0.271) 4.714 ======================= Grid point 38 (20/86) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -9.519 -0.375 3.278) 10.074 1.098 ( -7.719 1.620 -6.030) 9.928 1.244 ( -0.442 -1.325 -6.244) 6.398 1.517 ( 3.510 -1.427 0.019) 3.789 1.664 ( -5.409 0.936 -1.306) 5.643 1.753 ( -4.040 1.950 1.257) 4.659 1.827 ( -2.746 -0.483 3.339) 4.350 1.933 ( 0.431 -1.273 1.619) 2.104 2.160 ( 2.863 0.259 0.288) 2.889 2.981 ( -3.446 -0.455 -0.975) 3.610 3.430 ( 7.531 0.506 1.590) 7.714 3.680 ( 2.027 0.146 0.365) 2.065 4.386 ( 1.067 -0.063 -1.205) 1.611 4.805 ( -1.924 0.113 0.808) 2.090 4.819 ( -0.712 -0.300 -1.628) 1.802 4.868 ( 0.155 -0.834 -1.848) 2.034 4.989 ( 0.120 1.071 1.058) 1.511 5.087 ( -1.387 -1.151 0.121) 1.807 5.114 ( -0.813 -0.244 -0.614) 1.048 5.286 ( 2.056 3.419 0.494) 4.020 5.385 ( 1.681 -2.191 1.053) 2.956 ======================= Grid point 40 (21/86) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 12.773 -2.794 2.890) 13.391 0.779 ( 11.894 3.359 0.301) 12.363 1.273 ( 5.489 6.310 6.604) 10.656 1.437 ( 1.801 -6.659 -2.381) 7.298 1.544 ( 0.408 -3.381 -0.714) 3.480 1.708 ( -0.684 1.914 3.704) 4.225 1.813 ( 1.924 2.659 -2.044) 3.867 1.949 ( -0.995 -1.676 -0.329) 1.977 2.218 ( -0.775 1.234 -2.231) 2.665 2.974 ( 2.258 2.977 1.153) 3.910 3.569 ( -5.413 -0.668 -0.290) 5.462 3.723 ( -2.545 -0.903 -2.738) 3.845 4.438 ( -1.986 0.740 2.053) 2.951 4.778 ( 0.814 0.781 -0.022) 1.128 4.797 ( 1.682 0.445 -0.228) 1.754 4.850 ( 1.955 -0.423 1.335) 2.404 4.992 ( -1.408 0.049 -0.137) 1.415 5.070 ( 1.766 0.372 -0.223) 1.819 5.116 ( 0.225 0.368 1.593) 1.651 5.246 ( -0.811 -2.442 -2.460) 3.560 5.461 ( -2.732 -0.214 1.532) 3.140 ======================= Grid point 41 (22/86) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -0.188 1.660 -0.246) 1.689 1.168 ( 1.238 -4.968 0.190) 5.124 1.400 ( -2.995 -2.211 1.681) 4.084 1.458 ( -0.268 -1.925 -2.523) 3.185 1.539 ( 1.826 -7.991 -0.020) 8.197 1.659 ( 1.156 -5.438 1.366) 5.725 1.862 ( 1.184 -1.718 -1.391) 2.508 1.916 ( -2.217 -2.651 0.518) 3.495 2.207 ( 0.407 8.020 0.060) 8.031 3.119 ( -0.694 4.847 -0.210) 4.901 3.341 ( 0.767 4.466 0.293) 4.541 3.656 ( -0.131 -0.262 0.221) 0.367 4.410 ( -0.061 1.921 -0.033) 1.922 4.817 ( 0.805 -0.307 -1.198) 1.476 4.850 ( -0.254 -0.472 1.541) 1.632 4.879 ( -0.762 -0.010 -1.455) 1.643 4.968 ( 1.074 -0.908 -0.162) 1.415 5.074 ( -1.493 -2.050 0.713) 2.634 5.124 ( -0.443 -0.473 0.154) 0.666 5.267 ( 2.526 -0.868 1.497) 3.062 5.362 ( -1.424 2.843 -1.212) 3.403 ======================= Grid point 43 (23/86) ======================= q-point: ( 0.06 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -13.563 -0.265 -0.102) 13.566 0.788 ( -11.660 0.760 -2.141) 11.879 1.260 ( -4.081 5.633 -6.456) 9.490 1.439 ( -2.092 -5.112 1.156) 5.643 1.549 ( -0.247 -4.379 0.522) 4.417 1.722 ( -1.554 2.069 -0.910) 2.743 1.806 ( -0.962 2.835 -1.266) 3.250 1.937 ( 1.814 -1.751 1.690) 3.035 2.222 ( 0.530 1.202 2.018) 2.407 2.968 ( -1.799 2.935 -1.186) 3.641 3.577 ( 4.864 -0.584 0.204) 4.904 3.723 ( 2.460 -0.915 3.003) 3.988 4.436 ( 2.048 0.733 -2.017) 2.967 4.780 ( -1.215 0.794 0.350) 1.493 4.793 ( -1.181 0.577 -0.651) 1.467 4.846 ( -1.092 -0.759 -1.586) 2.070 5.006 ( -0.041 0.508 1.688) 1.764 5.064 ( -0.372 -0.560 -0.924) 1.143 5.095 ( 0.200 0.686 -0.985) 1.216 5.278 ( -1.651 -2.221 2.584) 3.786 5.448 ( 3.976 -0.098 -1.987) 4.446 ======================= Grid point 44 (24/86) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -4.701 14.943 0.000) 15.665 0.850 ( 9.290 11.825 0.000) 15.038 1.143 ( 9.099 10.316 0.000) 13.755 1.455 ( -5.284 0.491 -0.000) 5.307 1.557 ( -4.574 -1.655 -0.000) 4.865 1.712 ( -2.221 -0.374 -0.000) 2.253 1.792 ( 3.916 1.535 0.000) 4.206 1.955 ( -3.182 -1.276 -0.000) 3.429 2.242 ( 1.038 -1.632 -0.000) 1.934 2.955 ( 3.160 2.099 0.000) 3.794 3.580 ( -0.239 -3.770 -0.000) 3.777 3.757 ( -0.702 -3.413 -0.000) 3.484 4.413 ( 1.065 -1.382 -0.000) 1.745 4.779 ( 0.089 0.945 0.000) 0.949 4.788 ( 1.109 1.338 0.000) 1.738 4.829 ( -0.243 0.138 -0.000) 0.279 5.030 ( 0.021 0.134 0.000) 0.136 5.047 ( -0.566 0.669 0.000) 0.876 5.083 ( 0.722 0.128 0.000) 0.733 5.319 ( -4.971 -1.172 -0.000) 5.107 5.417 ( 2.590 -0.644 0.000) 2.669 ======================= Grid point 45 (25/86) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 8.701 -3.491 2.645) 9.741 1.111 ( 6.063 6.287 -6.062) 10.632 1.267 ( 0.895 -4.109 1.179) 4.368 1.340 ( -0.124 -5.865 -2.244) 6.281 1.474 ( -0.194 -4.961 0.172) 4.967 1.594 ( -8.206 -3.563 3.503) 9.607 1.751 ( -3.661 -8.178 4.310) 9.943 1.957 ( 1.075 0.735 -4.722) 4.898 2.303 ( 2.407 5.364 2.809) 6.516 3.154 ( 4.856 6.055 1.469) 7.900 3.527 ( -1.957 4.567 -2.526) 5.574 3.679 ( -1.077 0.345 -1.001) 1.510 4.454 ( 0.130 2.511 0.897) 2.670 4.779 ( -0.245 -0.804 1.097) 1.382 4.821 ( 1.127 -0.994 0.341) 1.541 4.898 ( 1.838 -0.347 -0.183) 1.880 4.929 ( -1.775 -1.086 0.807) 2.232 5.051 ( -1.591 -2.696 -1.152) 3.335 5.125 ( -1.257 -0.896 0.106) 1.547 5.186 ( 1.365 0.261 1.323) 1.919 5.475 ( -0.013 2.481 -1.430) 2.863 ======================= Grid point 46 (26/86) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -9.590 -3.179 -3.150) 10.583 0.989 ( -5.629 1.765 2.162) 6.283 1.225 ( -0.258 -4.325 0.735) 4.395 1.382 ( 1.248 -4.368 -1.130) 4.681 1.470 ( -1.002 -3.658 -1.411) 4.047 1.675 ( 10.421 -3.726 -0.812) 11.097 1.808 ( 1.351 -2.903 5.573) 6.427 1.841 ( 1.383 -5.418 -3.426) 6.558 2.353 ( -3.292 7.495 -0.931) 8.239 3.189 ( -4.282 7.047 -2.960) 8.761 3.493 ( 2.265 3.518 2.141) 4.700 3.643 ( -1.083 0.168 2.043) 2.319 4.472 ( 0.681 2.345 -0.967) 2.626 4.796 ( -1.095 -0.601 -0.247) 1.273 4.824 ( -0.701 -0.194 0.640) 0.969 4.886 ( 0.883 -0.667 -1.723) 2.048 4.962 ( 1.089 -1.505 -0.237) 1.873 5.024 ( 0.702 -1.797 0.795) 2.086 5.113 ( 1.016 -0.462 0.046) 1.117 5.239 ( -0.994 -1.934 -0.736) 2.296 5.439 ( 0.398 3.152 0.669) 3.246 ======================= Grid point 48 (27/86) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -4.009 9.636 0.000) 10.436 1.148 ( 2.198 1.095 0.000) 2.456 1.245 ( 1.782 -0.525 0.000) 1.858 1.388 ( -6.547 0.828 -0.000) 6.599 1.467 ( -3.358 0.574 -0.000) 3.407 1.588 ( -3.495 -2.062 -0.000) 4.058 1.667 ( -9.932 -6.710 -0.000) 11.986 2.006 ( 3.125 2.786 0.000) 4.187 2.268 ( 2.642 0.873 0.000) 2.783 3.127 ( 6.204 4.233 0.000) 7.511 3.576 ( 4.380 -0.336 0.000) 4.392 3.694 ( 0.213 -2.369 -0.000) 2.378 4.441 ( 2.737 0.401 0.000) 2.766 4.761 ( -0.965 -1.443 -0.000) 1.736 4.798 ( -1.401 0.480 -0.000) 1.481 4.852 ( 1.315 0.850 0.000) 1.566 4.977 ( -2.890 -0.692 -0.000) 2.972 5.053 ( -0.655 0.017 -0.000) 0.656 5.132 ( 0.828 0.859 0.000) 1.193 5.194 ( -3.684 -0.347 -0.000) 3.701 5.481 ( 3.404 -0.080 0.000) 3.405 ======================= Grid point 49 (28/86) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 2.733 -2.291 5.024) 6.161 1.117 ( -6.253 -4.430 -0.535) 7.682 1.174 ( -4.024 -4.777 0.527) 6.268 1.264 ( 2.650 -4.393 0.752) 5.185 1.339 ( 2.840 -1.577 1.668) 3.651 1.473 ( 3.107 -3.958 1.695) 5.310 1.603 ( 1.005 -0.567 -2.482) 2.737 1.903 ( -2.162 -2.853 -9.290) 9.956 2.465 ( 1.261 4.287 4.823) 6.575 3.336 ( 1.665 3.497 2.433) 4.574 3.609 ( -1.610 4.659 -1.996) 5.318 3.694 ( -1.030 2.570 -1.044) 2.959 4.528 ( 0.656 2.765 -0.005) 2.842 4.760 ( 0.606 -0.965 1.925) 2.237 4.806 ( 1.246 -2.307 1.251) 2.906 4.847 ( -2.078 -0.464 -0.517) 2.191 4.952 ( 1.759 -0.216 -1.354) 2.230 4.981 ( -0.593 -1.544 -0.483) 1.723 5.060 ( -0.324 -2.224 -0.229) 2.259 5.225 ( 0.589 0.379 0.972) 1.198 5.521 ( -0.765 2.284 -0.898) 2.571 ======================= Grid point 50 (29/86) ======================= q-point: ( 0.06 -0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 3.063 8.541 -3.974) 9.906 0.998 ( -2.226 6.072 2.853) 7.068 1.260 ( 6.677 2.426 1.402) 7.241 1.337 ( 2.731 -2.409 -0.905) 3.752 1.497 ( 3.778 1.433 -2.308) 4.654 1.651 ( 2.902 -10.986 -1.634) 11.480 1.797 ( 2.733 -1.101 5.146) 5.930 1.870 ( 6.381 -1.955 -1.583) 6.859 2.348 ( -7.863 3.340 -1.033) 8.605 3.199 ( -6.567 4.491 -2.750) 8.417 3.478 ( -4.031 -2.404 1.791) 5.024 3.649 ( -0.072 0.997 1.805) 2.063 4.474 ( -2.275 -0.681 -0.940) 2.554 4.795 ( 0.140 0.693 -0.246) 0.749 4.819 ( 0.306 1.053 0.409) 1.170 4.891 ( 1.099 -0.501 0.766) 1.430 4.949 ( 0.385 -1.266 -0.511) 1.418 5.038 ( 3.267 -1.043 -0.585) 3.479 5.131 ( 1.577 -1.510 -0.598) 2.264 5.212 ( -0.383 1.675 -0.826) 1.907 5.447 ( -2.415 -0.400 0.953) 2.627 ======================= Grid point 52 (30/86) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -5.373 2.597 -0.000) 5.967 1.135 ( -5.013 -6.189 -0.000) 7.965 1.153 ( -6.597 -5.135 -0.000) 8.360 1.200 ( -1.143 3.857 0.000) 4.023 1.361 ( -4.147 3.272 -0.000) 5.283 1.453 ( -6.318 1.466 -0.000) 6.486 1.639 ( 4.307 2.111 0.000) 4.797 2.017 ( -0.518 -2.437 -0.000) 2.491 2.391 ( 3.369 2.201 0.000) 4.024 3.301 ( 3.040 1.918 0.000) 3.595 3.648 ( 1.895 -1.772 0.000) 2.595 3.704 ( 5.013 -1.577 0.000) 5.255 4.528 ( 3.011 0.959 0.000) 3.160 4.736 ( -1.097 1.191 0.000) 1.619 4.781 ( -1.432 1.010 -0.000) 1.753 4.871 ( -1.552 -2.518 -0.000) 2.958 4.907 ( 1.536 0.740 0.000) 1.705 5.042 ( -2.492 0.786 -0.000) 2.613 5.064 ( -3.146 -0.302 -0.000) 3.160 5.211 ( 0.687 0.753 0.000) 1.020 5.530 ( 2.376 -1.001 0.000) 2.578 ======================= Grid point 53 (31/86) ======================= q-point: ( 0.06 0.19 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 3.398 -2.500 5.342) 6.807 1.115 ( 3.743 6.510 -1.929) 7.753 1.171 ( 4.555 1.944 1.280) 5.116 1.218 ( 2.259 -1.339 1.448) 2.999 1.393 ( 4.016 -2.471 1.510) 4.951 1.462 ( 4.423 -2.897 1.686) 5.550 1.593 ( -0.497 -1.297 -2.712) 3.047 1.900 ( 2.606 2.172 -9.131) 9.741 2.466 ( -4.253 -1.221 4.865) 6.576 3.330 ( -3.945 -1.740 2.434) 4.951 3.622 ( -3.773 1.867 -2.275) 4.785 3.691 ( -2.635 0.864 -0.967) 2.937 4.528 ( -2.796 -0.710 -0.005) 2.885 4.762 ( 0.907 -0.677 2.190) 2.465 4.793 ( 1.355 -0.985 1.206) 2.064 4.857 ( 1.015 1.967 -1.103) 2.473 4.914 ( -0.831 -0.702 0.375) 1.150 5.020 ( 2.703 -0.481 -1.910) 3.345 5.061 ( 2.727 0.200 -0.195) 2.742 5.224 ( -0.513 -0.483 1.017) 1.237 5.520 ( -2.454 0.737 -0.830) 2.694 ======================= Grid point 56 (32/86) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 0.312 -2.183 1.217) 2.519 1.161 ( -2.274 4.817 -0.037) 5.327 1.346 ( 1.221 5.352 -7.034) 8.923 1.423 ( -1.090 -1.177 -0.140) 1.611 1.555 ( -10.694 -3.425 2.983) 11.619 1.737 ( -5.816 -1.312 2.672) 6.534 1.803 ( -6.660 -1.558 -2.304) 7.218 1.956 ( 0.851 2.313 2.167) 3.282 2.198 ( 7.281 -0.701 -0.888) 7.368 3.114 ( 4.288 4.221 -0.171) 6.019 3.367 ( 5.424 -3.392 1.879) 6.668 3.645 ( -0.000 -1.691 -1.073) 2.003 4.406 ( 1.936 1.034 -0.333) 2.220 4.783 ( -0.659 -1.073 -1.756) 2.161 4.848 ( -0.284 0.957 -0.942) 1.372 4.869 ( -0.311 1.359 -0.041) 1.394 4.971 ( -1.204 -1.846 0.346) 2.231 5.098 ( -1.208 1.654 1.250) 2.399 5.128 ( 0.130 0.550 0.258) 0.622 5.276 ( -2.437 -0.444 -0.417) 2.512 5.366 ( 3.488 -0.443 1.195) 3.714 ======================= Grid point 57 (33/86) ======================= q-point: ( 0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -2.720 4.582 0.000) 5.328 1.113 ( 5.245 4.122 0.000) 6.671 1.177 ( 6.328 7.468 0.000) 9.789 1.242 ( -2.465 4.376 0.000) 5.023 1.318 ( -4.755 1.589 -0.000) 5.013 1.457 ( -1.654 5.670 0.000) 5.906 1.647 ( -1.868 -3.370 -0.000) 3.853 2.020 ( 2.325 0.832 0.000) 2.470 2.392 ( -2.212 -3.326 -0.000) 3.995 3.306 ( -1.834 -2.611 -0.000) 3.191 3.633 ( 1.693 -3.460 -0.000) 3.852 3.708 ( 1.554 -4.444 -0.000) 4.708 4.528 ( -0.896 -2.984 -0.000) 3.115 4.737 ( -0.967 1.357 0.000) 1.666 4.791 ( -1.373 2.374 0.000) 2.743 4.854 ( 2.364 0.236 0.000) 2.376 4.961 ( -1.485 1.390 -0.000) 2.034 4.991 ( 0.373 0.408 0.000) 0.553 5.064 ( 0.212 2.195 0.000) 2.205 5.213 ( -0.797 -0.485 -0.000) 0.933 5.532 ( 1.008 -2.129 -0.000) 2.356 ======================= Grid point 58 (34/86) ======================= q-point: ( 0.06 0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 4.227 -9.982 2.572) 11.141 1.090 ( -5.853 -4.168 -5.240) 8.893 1.244 ( 2.638 -0.979 -0.789) 2.922 1.353 ( 5.282 0.956 0.036) 5.368 1.471 ( 5.275 -0.426 -0.405) 5.308 1.637 ( 3.671 7.659 2.725) 8.919 1.719 ( 8.685 3.638 5.035) 10.678 1.950 ( -1.169 -0.817 -5.060) 5.257 2.308 ( -5.101 -2.448 2.984) 6.396 3.141 ( -6.542 -4.414 1.520) 8.037 3.546 ( -4.164 1.222 -2.535) 5.026 3.679 ( -0.051 0.997 -1.362) 1.688 4.451 ( -2.582 -0.082 0.894) 2.734 4.785 ( 0.676 0.636 1.294) 1.592 4.807 ( 1.197 -0.493 1.322) 1.850 4.859 ( -0.901 -0.323 0.594) 1.127 4.969 ( 2.648 0.936 -0.638) 2.880 5.044 ( 1.126 0.175 -0.858) 1.426 5.122 ( -0.043 0.081 -0.720) 0.726 5.212 ( 2.646 -0.543 1.500) 3.090 5.465 ( -3.391 0.223 -1.388) 3.671 ======================= Grid point 60 (35/86) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 0.246 -2.002 1.937) 2.796 1.068 ( -7.165 -6.233 5.120) 10.789 1.216 ( -6.701 -3.292 -2.645) 7.921 1.364 ( -0.919 4.753 1.696) 5.129 1.546 ( -0.857 -1.145 1.050) 1.774 1.608 ( -3.421 4.614 -5.725) 8.110 1.700 ( -4.269 4.354 -1.014) 6.181 1.929 ( -3.037 -0.819 2.402) 3.958 2.343 ( 7.101 -2.012 -1.099) 7.461 3.251 ( 5.625 -1.982 1.916) 6.264 3.468 ( 4.660 0.738 0.858) 4.796 3.609 ( 0.180 -2.193 -2.009) 2.979 4.488 ( 2.225 1.443 0.393) 2.681 4.786 ( 0.728 0.619 -0.751) 1.216 4.821 ( -0.959 -2.406 0.469) 2.632 4.867 ( -1.316 1.447 -1.350) 2.377 4.941 ( -0.205 1.226 -0.773) 1.464 5.066 ( -2.687 -0.250 1.349) 3.017 5.149 ( -1.709 1.746 0.862) 2.591 5.217 ( -0.551 -1.010 -0.076) 1.153 5.443 ( 2.421 0.500 0.358) 2.498 ======================= Grid point 61 (36/86) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -8.662 3.066 -0.000) 9.188 1.186 ( -5.314 -4.116 -0.000) 6.722 1.241 ( 3.379 1.602 0.000) 3.740 1.392 ( -2.694 5.952 0.000) 6.533 1.478 ( 1.814 5.323 0.000) 5.624 1.535 ( 3.114 2.824 0.000) 4.204 1.700 ( 5.282 8.954 0.000) 10.396 2.007 ( -3.157 -3.177 -0.000) 4.479 2.268 ( -0.899 -2.696 -0.000) 2.842 3.139 ( -4.664 -5.682 -0.000) 7.351 3.557 ( 1.244 -4.737 -0.000) 4.898 3.689 ( 2.437 -0.700 0.000) 2.536 4.443 ( -0.457 -2.682 -0.000) 2.721 4.764 ( 0.640 1.025 0.000) 1.208 4.816 ( -0.967 1.970 0.000) 2.195 4.902 ( -3.751 -0.276 -0.000) 3.761 4.921 ( 2.745 1.031 0.000) 2.932 5.065 ( 1.437 2.405 0.000) 2.802 5.124 ( 1.067 0.321 0.000) 1.114 5.171 ( -0.838 0.305 -0.000) 0.891 5.492 ( -0.190 -2.509 -0.000) 2.516 ======================= Grid point 63 (37/86) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 3.078 -5.237 5.257) 8.033 0.929 ( -9.101 -9.558 9.569) 16.302 1.346 ( -3.475 -1.496 -0.733) 3.854 1.407 ( -2.193 -1.926 0.985) 3.081 1.522 ( -1.951 -0.914 -1.189) 2.461 1.739 ( 5.170 -4.205 -3.047) 7.328 1.808 ( 2.221 2.472 1.848) 3.803 1.934 ( 1.590 -2.375 -0.165) 2.863 2.150 ( 2.537 -1.634 -4.153) 5.134 3.007 ( 3.022 -2.245 1.922) 4.227 3.559 ( -0.576 6.899 -0.976) 6.991 3.667 ( -2.000 1.459 -1.935) 3.143 4.483 ( 0.394 3.016 2.024) 3.654 4.768 ( 1.253 -0.810 -0.534) 1.584 4.800 ( -0.729 -2.064 -0.095) 2.191 4.872 ( -0.226 -2.452 0.714) 2.564 4.975 ( 0.762 0.127 -1.495) 1.683 5.069 ( 0.491 -0.522 -0.074) 0.720 5.152 ( 1.029 0.498 1.822) 2.151 5.217 ( -2.238 -1.085 -0.052) 2.488 5.491 ( -1.514 5.632 1.431) 6.005 ======================= Grid point 64 (38/86) ======================= q-point: ( 0.06 0.69 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 1.056 0.365 2.047) 2.332 1.059 ( 7.149 7.010 3.991) 10.778 1.208 ( 2.692 5.337 -1.092) 6.077 1.380 ( -4.588 1.194 -0.698) 4.792 1.530 ( 1.615 1.822 3.238) 4.051 1.632 ( -5.092 4.406 -5.333) 8.590 1.694 ( -3.816 3.446 -2.415) 5.681 1.932 ( 1.162 2.846 3.467) 4.634 2.346 ( 1.961 -6.913 -1.215) 7.287 3.246 ( 2.391 -6.232 2.113) 7.002 3.475 ( -1.663 -3.813 0.462) 4.186 3.600 ( 2.349 -0.716 -2.095) 3.228 4.486 ( -1.404 -2.298 0.378) 2.719 4.798 ( 1.039 0.639 -0.286) 1.253 4.801 ( 0.348 -0.285 -0.854) 0.965 4.898 ( -0.678 2.700 -0.241) 2.795 4.972 ( 0.821 0.085 0.246) 0.862 5.021 ( -1.611 1.366 0.448) 2.159 5.119 ( -1.695 0.582 0.546) 1.874 5.239 ( 0.170 1.839 -0.439) 1.898 5.443 ( -0.132 -2.523 0.758) 2.637 ======================= Grid point 65 (39/86) ======================= q-point: ( 0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -14.268 4.200 -0.000) 14.873 0.844 ( -11.907 -9.599 -0.000) 15.294 1.166 ( -11.752 -8.779 -0.000) 14.669 1.467 ( -0.178 6.799 0.000) 6.801 1.549 ( -0.244 3.063 0.000) 3.072 1.668 ( 3.701 0.671 0.000) 3.761 1.839 ( -3.790 -2.676 -0.000) 4.639 1.947 ( 2.312 3.817 0.000) 4.462 2.240 ( 1.654 -1.072 0.000) 1.971 2.962 ( -2.580 -3.200 -0.000) 4.110 3.573 ( 4.274 0.292 0.000) 4.284 3.754 ( 3.679 0.726 0.000) 3.750 4.414 ( 1.329 -1.074 0.000) 1.709 4.773 ( -0.813 -0.333 -0.000) 0.879 4.813 ( -2.852 -1.101 -0.000) 3.057 4.826 ( -0.205 0.183 -0.000) 0.275 4.991 ( 1.168 0.392 0.000) 1.232 5.078 ( -1.730 -0.094 -0.000) 1.732 5.094 ( -0.181 -0.432 -0.000) 0.469 5.282 ( 3.314 3.929 0.000) 5.140 5.440 ( -0.444 -1.315 -0.000) 1.388 ======================= Grid point 67 (40/86) ======================= q-point: ( 0.06 0.44 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 5.577 -2.948 5.790) 8.562 0.934 ( 9.606 8.861 9.058) 15.901 1.311 ( 0.402 2.776 -0.994) 2.976 1.442 ( 2.210 1.810 1.669) 3.308 1.532 ( 1.280 4.166 -1.585) 4.637 1.724 ( 3.779 -5.975 -1.437) 7.214 1.830 ( -0.354 -3.268 -0.779) 3.378 1.910 ( 0.370 -0.795 0.786) 1.177 2.159 ( 2.228 -2.559 -3.935) 5.196 3.001 ( 1.839 -2.986 1.974) 4.024 3.570 ( -6.451 0.334 -0.856) 6.516 3.661 ( -1.568 2.194 -2.247) 3.510 4.481 ( -3.080 -0.389 2.001) 3.694 4.767 ( 1.464 -0.878 -0.779) 1.876 4.804 ( 1.521 0.057 0.193) 1.535 4.880 ( 2.746 0.899 1.366) 3.196 4.971 ( 0.342 -1.424 -1.501) 2.097 5.067 ( -0.939 0.028 -0.867) 1.278 5.121 ( -0.756 -0.427 1.614) 1.833 5.251 ( 2.701 1.358 0.148) 3.027 5.484 ( -6.379 1.554 1.624) 6.763 ======================= Grid point 68 (41/86) ======================= q-point: ( 0.06 -0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 1.743 0.803 0.788) 2.074 1.160 ( -5.796 0.781 0.394) 5.862 1.336 ( -2.971 -0.778 -4.845) 5.736 1.428 ( 3.789 1.900 -3.588) 5.553 1.577 ( 0.181 9.532 4.883) 10.711 1.710 ( -1.263 6.978 3.244) 7.798 1.819 ( 2.885 5.911 -3.849) 7.621 1.961 ( -1.152 -1.483 2.827) 3.394 2.197 ( 0.136 -7.066 -0.752) 7.107 3.121 ( -3.098 -4.703 0.005) 5.632 3.358 ( 2.167 -4.858 1.630) 5.563 3.636 ( 1.888 0.158 -1.433) 2.376 4.406 ( -0.904 -1.962 -0.336) 2.186 4.807 ( 0.250 0.816 -1.870) 2.056 4.833 ( 0.437 -0.370 0.149) 0.591 4.901 ( -1.335 -0.433 0.526) 1.499 4.974 ( -0.778 0.856 0.319) 1.200 5.075 ( 1.980 2.628 0.675) 3.359 5.122 ( 0.103 0.505 -0.035) 0.517 5.233 ( -3.000 0.717 -1.431) 3.400 5.398 ( 1.621 -2.361 1.772) 3.368 ======================= Grid point 69 (42/86) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -14.554 0.180 -0.000) 14.555 0.772 ( -15.137 1.691 -0.000) 15.231 1.023 ( -17.262 -1.510 -0.000) 17.328 1.539 ( 2.015 -1.925 0.000) 2.786 1.602 ( -0.964 2.025 0.000) 2.242 1.680 ( -5.041 1.889 -0.000) 5.384 1.790 ( 0.807 -2.210 -0.000) 2.353 1.989 ( 0.390 0.151 0.000) 0.418 2.227 ( 3.171 0.087 0.000) 3.172 2.924 ( -1.461 -0.244 -0.000) 1.481 3.580 ( 5.497 0.252 0.000) 5.502 3.763 ( 4.438 0.123 0.000) 4.440 4.400 ( 1.992 -0.025 0.000) 1.992 4.770 ( -1.523 0.289 -0.000) 1.551 4.788 ( -2.132 -0.872 -0.000) 2.304 4.829 ( -0.298 0.119 -0.000) 0.320 5.006 ( -0.513 1.127 0.000) 1.238 5.072 ( -2.116 -0.500 -0.000) 2.174 5.080 ( 1.253 -0.728 0.000) 1.449 5.359 ( 2.058 3.248 0.000) 3.846 5.402 ( 0.780 -2.781 -0.000) 2.888 ======================= Grid point 70 (43/86) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 0.000 -0.000 17.555) 17.555 0.371 ( 0.000 -0.000 17.555) 17.555 0.549 ( 0.000 -0.000 26.336) 26.336 1.433 ( -0.000 0.000 -1.530) 1.530 1.433 ( -0.000 0.000 -1.530) 1.530 1.777 ( -0.000 0.000 -5.632) 5.632 1.873 ( -0.000 0.000 -3.008) 3.008 1.873 ( -0.000 0.000 -3.008) 3.008 2.295 ( -0.000 0.000 -5.910) 5.910 2.938 ( 0.000 -0.000 3.353) 3.353 3.727 ( 0.000 -0.000 2.532) 2.532 3.846 ( -0.000 0.000 -3.829) 3.829 4.666 ( 0.000 -0.000 1.313) 1.313 4.722 ( -0.000 0.000 -0.761) 0.761 4.722 ( -0.000 0.000 -0.761) 0.761 4.819 ( -0.000 0.000 -0.264) 0.264 4.819 ( -0.000 0.000 -0.264) 0.264 5.047 ( 0.000 -0.000 3.686) 3.686 5.047 ( 0.000 -0.000 3.686) 3.686 5.173 ( -0.000 0.000 -1.783) 1.783 5.758 ( 0.000 -0.000 0.074) 0.074 ======================= Grid point 71 (44/86) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 6.540 0.135 7.183) 9.715 1.080 ( 9.727 -0.095 8.951) 13.219 1.322 ( 4.157 0.954 6.302) 7.610 1.491 ( 2.387 0.685 -2.273) 3.367 1.571 ( 5.819 -5.246 -0.750) 7.871 1.632 ( 4.306 3.745 -2.846) 6.377 1.777 ( 0.024 -0.458 -0.348) 0.576 1.892 ( 0.172 0.554 -1.932) 2.017 2.137 ( 0.518 -0.297 -4.979) 5.014 2.973 ( 0.480 0.198 1.663) 1.742 3.568 ( -7.381 -0.316 -1.604) 7.560 3.690 ( -3.042 0.165 -0.909) 3.179 4.476 ( -4.104 0.067 2.065) 4.595 4.752 ( 1.389 -0.079 -0.655) 1.538 4.810 ( 2.496 0.134 0.677) 2.590 4.890 ( 2.503 -0.916 0.862) 2.801 4.951 ( 1.487 0.700 -1.994) 2.584 5.065 ( -0.826 -0.120 -0.731) 1.109 5.128 ( -0.205 0.986 1.604) 1.894 5.254 ( 2.709 -0.993 0.380) 2.910 5.506 ( -8.076 0.253 1.824) 8.284 ======================= Grid point 72 (45/86) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 1.081 -0.414 2.636) 2.879 1.198 ( -3.735 0.597 -3.437) 5.111 1.303 ( -5.215 -0.013 -6.091) 8.019 1.444 ( 2.586 -0.305 -3.049) 4.010 1.711 ( 1.527 -0.563 4.344) 4.639 1.792 ( 1.676 0.390 3.231) 3.661 1.878 ( -3.349 -0.282 2.232) 4.034 1.937 ( 0.665 0.381 -0.406) 0.867 2.102 ( 2.319 -0.205 -1.127) 2.587 3.068 ( -3.515 -0.117 0.146) 3.520 3.306 ( 2.756 0.184 1.148) 2.992 3.644 ( 1.623 0.276 -1.389) 2.154 4.386 ( -1.024 -0.023 -0.352) 1.083 4.801 ( 1.803 -0.966 -1.494) 2.533 4.841 ( -1.206 0.772 -0.673) 1.582 4.882 ( -1.647 -0.957 0.036) 1.905 4.984 ( 0.713 -0.080 0.439) 0.841 5.107 ( 0.375 0.380 0.699) 0.880 5.128 ( -0.413 0.039 -0.060) 0.419 5.263 ( -1.602 2.367 -0.283) 2.872 5.359 ( 1.291 -1.705 1.486) 2.604 ======================= Grid point 78 (46/86) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 3.566 4.482 3.288) 6.604 0.942 ( 9.174 8.810 -6.395) 14.236 1.296 ( -1.626 -4.246 -1.695) 4.852 1.362 ( -2.132 0.181 1.341) 2.525 1.479 ( -1.630 -2.015 0.079) 2.593 1.723 ( -2.574 -0.810 6.817) 7.332 1.831 ( -3.479 -4.812 0.745) 5.984 1.913 ( 2.177 1.664 -1.496) 3.122 2.257 ( 2.055 2.364 -0.114) 3.135 3.051 ( 4.883 4.284 1.124) 6.592 3.559 ( -1.179 -0.345 -1.155) 1.687 3.701 ( -1.137 -1.120 -2.814) 3.235 4.450 ( 0.410 0.293 1.487) 1.570 4.786 ( -0.179 0.140 0.227) 0.321 4.806 ( 0.459 0.182 0.108) 0.506 4.851 ( 1.615 0.438 1.331) 2.138 4.983 ( -2.437 -0.761 -0.018) 2.553 5.067 ( 0.177 -1.149 -0.245) 1.188 5.117 ( 1.428 0.192 0.888) 1.692 5.212 ( -3.356 -0.668 -0.442) 3.451 5.462 ( 1.082 0.295 -0.393) 1.188 ======================= Grid point 79 (47/86) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 0.211 -0.194 3.278) 3.290 1.091 ( 0.895 -1.059 -3.564) 3.825 1.272 ( -3.278 -6.900 0.058) 7.639 1.386 ( 2.930 -6.596 -0.199) 7.220 1.434 ( -0.620 -2.947 -0.093) 3.013 1.535 ( 0.361 -5.560 1.063) 5.672 1.780 ( 0.334 -5.796 -1.243) 5.937 1.837 ( -0.869 -4.792 0.348) 4.883 2.384 ( 0.163 8.283 0.074) 8.285 3.244 ( -0.508 6.758 -0.451) 6.792 3.458 ( 0.706 6.464 0.620) 6.532 3.660 ( -0.203 0.767 0.129) 0.804 4.465 ( -0.072 3.187 -0.035) 3.188 4.806 ( 0.285 -0.700 -0.401) 0.856 4.842 ( 0.112 -0.573 0.970) 1.132 4.865 ( -0.477 -1.227 -1.828) 2.253 4.939 ( 0.507 -1.737 -0.372) 1.848 5.032 ( -0.305 -2.038 1.322) 2.448 5.103 ( -0.597 -1.701 0.357) 1.838 5.242 ( 0.807 -0.912 0.108) 1.223 5.439 ( -0.296 4.013 -0.275) 4.033 ======================= Grid point 82 (48/86) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -5.060 10.207 0.000) 11.393 1.055 ( 4.898 8.415 0.000) 9.737 1.192 ( 3.161 -2.450 0.000) 3.999 1.494 ( -1.625 -1.361 -0.000) 2.119 1.549 ( -6.588 2.879 -0.000) 7.190 1.723 ( -7.665 3.398 -0.000) 8.385 1.827 ( -3.856 -1.665 -0.000) 4.200 1.942 ( 1.457 1.455 0.000) 2.059 2.208 ( 3.366 -1.507 0.000) 3.688 3.013 ( 4.270 3.781 0.000) 5.703 3.492 ( 3.424 -4.808 -0.000) 5.903 3.689 ( 0.304 -3.213 -0.000) 3.227 4.392 ( 1.865 -0.446 0.000) 1.917 4.782 ( -1.047 -0.780 -0.000) 1.305 4.815 ( -0.124 1.173 0.000) 1.180 4.839 ( 0.050 1.105 0.000) 1.106 5.014 ( -0.270 -1.341 -0.000) 1.368 5.064 ( -0.919 1.720 0.000) 1.950 5.112 ( 0.626 1.576 0.000) 1.696 5.287 ( -4.127 -1.678 -0.000) 4.455 5.406 ( 3.307 -0.748 0.000) 3.390 ======================= Grid point 83 (49/86) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 1.514 2.905 3.283) 4.638 1.155 ( 0.520 -1.795 0.028) 1.869 1.225 ( -0.650 -2.060 -5.051) 5.493 1.270 ( -1.143 0.486 1.357) 1.840 1.380 ( -4.258 -3.599 0.670) 5.615 1.500 ( -7.580 -5.719 2.267) 9.762 1.608 ( -1.829 -3.700 2.506) 4.829 1.945 ( -1.482 -1.709 -8.059) 8.371 2.406 ( 4.198 4.307 5.227) 7.968 3.266 ( 5.069 4.497 2.228) 7.133 3.613 ( 1.620 2.981 -2.638) 4.298 3.688 ( 0.872 0.467 -1.334) 1.660 4.500 ( 1.998 1.898 0.528) 2.806 4.767 ( -1.027 -0.549 1.753) 2.104 4.791 ( 0.051 -1.152 1.638) 2.003 4.884 ( 0.321 -0.792 -0.822) 1.186 4.918 ( -0.878 -0.409 0.053) 0.970 5.009 ( -1.931 -0.834 -1.301) 2.473 5.095 ( -2.172 -1.914 -0.405) 2.924 5.205 ( 1.083 1.185 1.403) 2.132 5.516 ( 1.408 1.189 -1.305) 2.258 ======================= Grid point 84 (50/86) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -3.856 2.713 -3.905) 6.123 1.064 ( -2.047 3.458 7.326) 8.356 1.164 ( 1.603 -0.753 1.133) 2.102 1.312 ( 0.543 -3.788 -2.270) 4.449 1.402 ( 4.730 -2.165 -1.818) 5.510 1.566 ( 5.657 -6.828 -3.566) 9.557 1.692 ( 5.603 -5.196 -1.208) 7.736 1.773 ( 2.903 -2.603 4.183) 5.718 2.477 ( -4.389 4.299 -1.015) 6.227 3.318 ( -4.556 4.866 -2.233) 7.030 3.557 ( -2.983 2.309 2.038) 4.287 3.661 ( -1.079 1.431 1.072) 2.088 4.514 ( -1.395 1.467 -0.670) 2.132 4.791 ( -0.000 0.223 -0.906) 0.933 4.815 ( 0.241 -0.613 0.560) 0.865 4.866 ( 1.306 -1.331 0.834) 2.042 4.934 ( 1.082 -1.081 -1.710) 2.294 4.985 ( 1.096 -1.132 0.548) 1.668 5.089 ( 2.282 -1.856 0.060) 2.942 5.228 ( -0.893 0.525 -0.544) 1.170 5.491 ( -1.643 1.753 0.735) 2.513 ======================= Grid point 86 (51/86) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -4.275 1.407 -0.000) 4.501 1.212 ( -1.217 4.243 0.000) 4.414 1.226 ( -1.703 -2.521 -0.000) 3.042 1.351 ( -10.999 -3.860 -0.000) 11.657 1.457 ( -1.798 1.105 -0.000) 2.110 1.575 ( -3.369 -1.958 -0.000) 3.897 1.621 ( -8.432 3.941 -0.000) 9.308 2.017 ( 0.682 -1.742 -0.000) 1.870 2.302 ( 5.078 2.169 0.000) 5.522 3.213 ( 5.209 4.076 0.000) 6.614 3.545 ( 7.783 -2.801 0.000) 8.272 3.638 ( 1.008 -2.941 -0.000) 3.109 4.458 ( 3.394 1.306 0.000) 3.636 4.750 ( -0.479 0.649 0.000) 0.807 4.817 ( -1.651 1.217 -0.000) 2.052 4.872 ( 0.666 0.602 0.000) 0.898 4.932 ( -2.730 -2.686 -0.000) 3.830 5.084 ( -1.628 1.603 -0.000) 2.285 5.130 ( -2.004 -0.053 -0.000) 2.005 5.207 ( -1.392 1.088 -0.000) 1.766 5.463 ( 3.960 -1.350 0.000) 4.184 ======================= Grid point 87 (52/86) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.000 -0.000 7.282) 7.282 1.072 ( -0.000 -0.000 -0.051) 0.051 1.111 ( -0.000 -0.000 1.965) 1.965 1.197 ( -0.000 -0.000 -0.372) 0.372 1.369 ( -0.000 -0.000 5.584) 5.584 1.393 ( -0.000 -0.000 1.402) 1.402 1.615 ( -0.000 -0.000 -6.670) 6.670 1.866 ( -0.000 -0.000 -10.965) 10.965 2.511 ( -0.000 -0.000 5.333) 5.333 3.372 ( -0.000 -0.000 3.315) 3.315 3.657 ( -0.000 -0.000 -0.831) 0.831 3.727 ( -0.000 -0.000 -2.887) 2.887 4.559 ( -0.000 -0.000 -0.220) 0.220 4.747 ( -0.000 -0.000 2.306) 2.306 4.781 ( -0.000 -0.000 1.311) 1.311 4.844 ( -0.000 -0.000 -0.724) 0.724 4.942 ( 0.000 -0.000 0.272) 0.272 4.975 ( -0.000 -0.000 -2.410) 2.410 5.029 ( -0.000 -0.000 0.041) 0.041 5.230 ( -0.000 -0.000 0.903) 0.903 5.546 ( -0.000 -0.000 -0.760) 0.760 ======================= Grid point 92 (53/86) ======================= q-point: ( 0.12 0.88 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -4.923 4.091 -0.000) 6.401 1.041 ( 0.275 -1.381 -0.000) 1.408 1.099 ( 0.152 1.264 0.000) 1.273 1.298 ( -3.221 3.896 0.000) 5.055 1.485 ( -7.276 7.526 -0.000) 10.468 1.510 ( -4.617 3.878 -0.000) 6.030 1.649 ( 1.891 -1.639 0.000) 2.502 1.971 ( 1.827 -1.282 0.000) 2.232 2.401 ( 1.517 -1.451 0.000) 2.099 3.319 ( 0.650 -0.413 0.000) 0.770 3.593 ( 1.795 -3.373 -0.000) 3.821 3.628 ( 5.898 -5.103 0.000) 7.799 4.528 ( 1.013 -1.083 0.000) 1.483 4.772 ( -1.743 1.452 -0.000) 2.268 4.816 ( 0.340 0.172 0.000) 0.381 4.824 ( -1.001 1.062 -0.000) 1.459 4.942 ( 1.424 2.263 0.000) 2.674 5.022 ( -2.496 -0.663 -0.000) 2.583 5.104 ( -3.117 1.930 -0.000) 3.666 5.217 ( 0.342 0.059 0.000) 0.347 5.498 ( 2.196 -1.988 0.000) 2.963 ======================= Grid point 96 (54/86) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.153 -2.602 4.837) 5.494 1.204 ( -4.228 -1.392 3.148) 5.452 1.349 ( -4.923 -2.302 -3.977) 6.734 1.454 ( -6.948 -1.030 0.420) 7.036 1.504 ( 1.331 1.076 -1.100) 2.035 1.686 ( -2.773 -2.442 -2.323) 4.365 1.786 ( -4.238 -0.393 1.582) 4.540 1.981 ( -1.380 -0.224 -0.600) 1.521 2.168 ( 9.438 -2.618 -0.342) 9.800 3.124 ( 5.759 -3.326 2.359) 7.057 3.397 ( 2.086 6.147 -0.318) 6.499 3.619 ( -0.714 -0.392 -1.667) 1.855 4.446 ( 1.645 2.764 0.379) 3.238 4.768 ( 0.700 -0.372 -0.849) 1.162 4.844 ( -1.221 -1.781 0.174) 2.167 4.890 ( -0.848 0.524 -1.383) 1.705 4.947 ( -0.372 -0.305 -0.209) 0.525 5.096 ( 0.025 -1.409 0.653) 1.553 5.148 ( 0.876 1.236 0.387) 1.563 5.265 ( -3.213 -1.050 1.430) 3.670 5.399 ( 1.728 4.177 0.232) 4.527 ======================= Grid point 97 (55/86) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -2.705 4.479 0.000) 5.233 1.203 ( 2.834 3.302 0.000) 4.352 1.277 ( -3.058 -0.379 -0.000) 3.081 1.337 ( 6.331 5.269 0.000) 8.237 1.449 ( -3.924 9.847 0.000) 10.600 1.563 ( -1.983 4.672 0.000) 5.076 1.637 ( 0.439 4.798 0.000) 4.818 2.028 ( 1.281 -0.360 0.000) 1.330 2.303 ( -2.220 -5.139 -0.000) 5.598 3.225 ( -3.569 -5.076 -0.000) 6.205 3.520 ( 2.253 -7.134 -0.000) 7.481 3.634 ( 2.976 -2.101 0.000) 3.642 4.459 ( -1.139 -3.385 -0.000) 3.572 4.764 ( -0.736 1.243 0.000) 1.444 4.835 ( 0.158 0.737 0.000) 0.754 4.877 ( 0.559 2.489 0.000) 2.551 4.973 ( -2.302 -0.103 -0.000) 2.304 5.028 ( 1.485 2.635 0.000) 3.024 5.103 ( 0.169 1.537 0.000) 1.546 5.206 ( -1.838 -0.005 -0.000) 1.838 5.476 ( 1.470 -3.109 -0.000) 3.439 ======================= Grid point 100 (56/86) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 0.808 0.548 7.138) 7.204 0.994 ( -2.180 0.729 8.228) 8.543 1.197 ( -2.269 1.595 -3.261) 4.281 1.437 ( 0.019 2.130 1.166) 2.428 1.508 ( -0.404 -1.539 1.950) 2.517 1.664 ( -0.265 1.346 -6.642) 6.782 1.789 ( -2.301 2.270 -3.732) 4.937 1.918 ( -0.435 0.152 -0.476) 0.662 2.256 ( 6.768 -6.487 0.579) 9.393 3.153 ( 5.750 -6.178 2.907) 8.926 3.529 ( -1.436 3.254 -0.186) 3.562 3.579 ( -1.914 0.234 -1.874) 2.689 4.511 ( -0.747 0.576 0.821) 1.250 4.768 ( 0.644 -1.372 -0.425) 1.574 4.802 ( 0.701 -0.058 -0.348) 0.785 4.890 ( 1.043 0.567 -0.106) 1.191 4.957 ( 0.471 0.278 -0.888) 1.043 5.062 ( -1.267 -0.707 -0.096) 1.454 5.164 ( -2.919 -0.489 1.099) 3.158 5.218 ( 1.514 2.025 0.416) 2.563 5.471 ( -2.272 2.018 0.858) 3.157 ======================= Grid point 101 (57/86) ======================= q-point: ( 0.12 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -9.973 5.584 -0.000) 11.430 1.058 ( -8.893 -6.403 -0.000) 10.958 1.229 ( 2.524 -2.657 0.000) 3.665 1.511 ( 3.808 1.680 0.000) 4.162 1.557 ( -4.949 6.446 0.000) 8.127 1.666 ( -4.960 7.239 0.000) 8.775 1.869 ( 5.204 6.789 0.000) 8.553 1.931 ( -4.258 -3.743 -0.000) 5.669 2.208 ( 1.367 -3.238 -0.000) 3.515 3.028 ( -3.958 -4.632 -0.000) 6.093 3.475 ( 5.092 -2.909 0.000) 5.865 3.680 ( 3.455 -0.136 0.000) 3.458 4.394 ( 0.428 -1.930 -0.000) 1.977 4.784 ( -0.262 0.854 0.000) 0.894 4.835 ( -0.663 0.057 -0.000) 0.665 4.872 ( -2.243 -2.031 -0.000) 3.026 4.964 ( 0.540 2.336 0.000) 2.397 5.098 ( -0.575 0.428 -0.000) 0.717 5.114 ( -1.013 -0.793 -0.000) 1.287 5.215 ( 2.604 3.649 0.000) 4.483 5.442 ( 0.459 -2.143 -0.000) 2.192 ======================= Grid point 103 (58/86) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -1.091 -3.738 11.757) 12.385 0.757 ( 3.970 0.566 13.682) 14.257 1.292 ( 3.657 -5.050 5.466) 8.291 1.371 ( 2.106 -0.343 0.110) 2.136 1.524 ( 0.593 0.088 -2.903) 2.964 1.616 ( 4.894 -5.839 -1.776) 7.823 1.814 ( 1.108 -1.378 -0.744) 1.918 1.887 ( 2.379 -2.150 -3.914) 5.060 2.134 ( 0.027 0.102 -6.165) 6.166 2.983 ( 0.203 -0.314 1.526) 1.571 3.653 ( -1.966 2.176 -3.664) 4.694 3.732 ( -4.363 4.239 1.665) 6.307 4.546 ( -2.894 2.814 2.582) 4.792 4.741 ( 0.972 -1.732 -0.956) 2.205 4.771 ( 1.724 -0.727 -0.134) 1.876 4.831 ( 1.123 -0.864 0.315) 1.452 4.941 ( 2.718 -3.138 -2.149) 4.675 5.080 ( -0.597 1.186 0.003) 1.327 5.146 ( -0.988 -1.186 2.797) 3.195 5.197 ( 2.101 -0.459 0.633) 2.242 5.612 ( -5.405 5.322 2.101) 7.871 ======================= Grid point 104 (59/86) ======================= q-point: ( 0.12 0.62 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 2.526 0.012 5.204) 5.785 1.206 ( 2.112 4.565 2.173) 5.479 1.316 ( 2.568 5.820 -0.928) 6.429 1.432 ( -2.363 1.698 -5.468) 6.194 1.545 ( 2.576 2.816 2.778) 4.720 1.738 ( -1.302 4.364 -0.847) 4.632 1.752 ( 3.207 2.962 -1.088) 4.499 1.968 ( 0.676 -0.036 0.783) 1.035 2.179 ( 2.204 -8.599 -0.652) 8.901 3.113 ( 3.236 -5.580 2.451) 6.900 3.411 ( -6.468 -2.364 -0.368) 6.897 3.608 ( 0.519 1.005 -1.956) 2.259 4.444 ( -2.658 -1.595 0.348) 3.119 4.784 ( 1.537 -1.055 -0.932) 2.084 4.825 ( 0.685 1.546 -0.515) 1.767 4.934 ( -1.208 0.212 0.663) 1.394 4.965 ( 1.735 -0.252 -0.141) 1.759 5.040 ( 0.820 0.784 -0.125) 1.141 5.126 ( -0.576 0.303 0.346) 0.737 5.294 ( -0.823 2.933 -0.035) 3.047 5.393 ( -3.113 -2.236 1.287) 4.043 ======================= Grid point 105 (60/86) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -9.933 -0.296 -0.000) 9.938 1.029 ( -9.622 2.388 -0.000) 9.914 1.165 ( 1.578 -2.189 -0.000) 2.698 1.514 ( 4.689 -0.579 0.000) 4.724 1.641 ( -8.580 -0.575 -0.000) 8.599 1.776 ( -3.629 3.760 -0.000) 5.226 1.862 ( -4.854 -3.471 -0.000) 5.968 1.956 ( 2.502 0.950 0.000) 2.677 2.159 ( 3.405 -0.113 0.000) 3.407 2.972 ( -3.566 -0.476 -0.000) 3.598 3.449 ( 6.971 0.490 0.000) 6.988 3.682 ( 3.357 0.299 0.000) 3.370 4.372 ( 0.554 -0.051 0.000) 0.556 4.796 ( -0.601 0.156 -0.000) 0.621 4.821 ( -0.463 -1.109 -0.000) 1.202 4.843 ( -1.598 -0.473 -0.000) 1.666 5.001 ( 0.501 1.227 0.000) 1.326 5.085 ( -1.730 -1.028 -0.000) 2.013 5.108 ( -1.219 -0.092 -0.000) 1.222 5.293 ( 3.409 3.268 0.000) 4.723 5.399 ( 0.417 -2.154 -0.000) 2.194 ======================= Grid point 107 (61/86) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -0.682 0.187 14.863) 14.879 0.850 ( 11.471 -0.001 12.071) 16.652 1.183 ( 8.708 0.030 15.669) 17.926 1.425 ( 3.629 -0.498 -3.152) 4.832 1.442 ( 5.354 0.117 -2.910) 6.095 1.596 ( -1.080 0.234 -4.846) 4.971 1.789 ( -0.813 0.235 -2.996) 3.113 1.859 ( 3.502 -0.230 -3.975) 5.303 2.138 ( -0.915 -0.021 -6.701) 6.763 2.982 ( -0.942 0.030 1.489) 1.762 3.674 ( -3.246 -0.038 -4.264) 5.359 3.783 ( -4.784 0.015 2.752) 5.519 4.579 ( -5.866 0.028 2.379) 6.330 4.725 ( 1.418 0.395 -0.637) 1.604 4.757 ( 2.332 -0.474 -0.295) 2.398 4.837 ( 2.272 -0.297 -0.066) 2.293 4.888 ( 4.493 0.350 -2.125) 4.982 5.094 ( -1.646 -0.420 -0.474) 1.763 5.135 ( -0.368 0.916 3.557) 3.691 5.189 ( 3.302 -0.506 1.617) 3.711 5.673 ( -7.397 0.018 1.635) 7.576 ======================= Grid point 108 (62/86) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 2.528 -0.343 6.196) 6.701 1.248 ( -0.607 -0.129 -0.848) 1.051 1.388 ( -0.669 0.843 -2.081) 2.342 1.439 ( -3.321 0.840 -8.095) 8.790 1.618 ( 6.737 -0.560 3.541) 7.631 1.732 ( 3.960 -2.798 3.878) 6.209 1.867 ( 4.662 0.440 1.152) 4.822 1.923 ( 0.099 2.556 1.860) 3.163 2.066 ( 1.873 -1.288 -4.196) 4.772 3.055 ( 3.321 0.367 1.921) 3.854 3.381 ( -7.992 -0.446 -0.507) 8.020 3.625 ( -0.406 0.370 -1.663) 1.752 4.427 ( -2.988 0.062 0.365) 3.011 4.766 ( 1.475 -0.483 -0.952) 1.821 4.851 ( 0.437 0.735 -0.277) 0.899 4.913 ( -0.731 -1.512 -0.719) 1.827 4.959 ( 1.611 -0.635 0.120) 1.736 5.069 ( 2.297 1.937 0.310) 3.021 5.135 ( -0.617 0.486 0.280) 0.834 5.319 ( 1.141 -1.445 1.636) 2.463 5.371 ( -6.550 0.789 0.244) 6.602 ======================= Grid point 119 (63/86) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 1.435 -1.248 1.731) 2.572 1.075 ( -1.754 -1.931 -1.454) 2.986 1.186 ( -1.685 -2.467 -0.003) 2.988 1.258 ( 3.284 -6.201 -1.751) 7.232 1.374 ( -1.661 0.671 2.388) 2.986 1.472 ( 0.573 -0.983 -0.462) 1.228 1.639 ( -0.131 -7.778 -0.743) 7.814 1.740 ( -0.046 -4.111 0.214) 4.116 2.522 ( 0.024 4.817 0.023) 4.817 3.368 ( -0.100 4.774 -0.263) 4.783 3.583 ( 0.230 5.239 0.482) 5.266 3.680 ( -0.125 0.817 -0.110) 0.834 4.528 ( -0.024 2.595 -0.013) 2.595 4.793 ( -0.161 -0.492 0.279) 0.588 4.813 ( 0.217 -1.950 -0.411) 2.004 4.846 ( 0.014 -0.488 -0.101) 0.498 4.919 ( -0.044 0.099 -0.756) 0.764 4.985 ( 0.083 -2.436 0.975) 2.625 5.058 ( -0.145 -2.306 0.053) 2.311 5.238 ( 0.077 0.289 -0.043) 0.302 5.509 ( -0.026 2.514 -0.040) 2.515 ======================= Grid point 122 (64/86) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -2.540 -0.787 -0.000) 2.659 1.199 ( 3.002 2.907 0.000) 4.179 1.222 ( 0.836 6.886 0.000) 6.937 1.419 ( 0.626 -3.270 -0.000) 3.329 1.608 ( -11.340 0.600 -0.000) 11.356 1.724 ( -7.295 -6.000 -0.000) 9.445 1.806 ( -8.882 2.775 -0.000) 9.306 1.983 ( 2.690 0.871 0.000) 2.827 2.184 ( 6.462 -0.719 0.000) 6.501 3.113 ( 3.968 5.402 0.000) 6.703 3.392 ( 6.185 -4.214 0.000) 7.485 3.629 ( 0.136 -2.456 -0.000) 2.459 4.401 ( 1.963 1.424 0.000) 2.425 4.763 ( -0.817 -0.665 -0.000) 1.053 4.838 ( -0.327 1.133 0.000) 1.179 4.867 ( -0.199 1.127 0.000) 1.145 4.976 ( -1.305 -2.178 -0.000) 2.540 5.112 ( -1.113 1.908 0.000) 2.209 5.132 ( 0.676 0.478 0.000) 0.828 5.270 ( -2.829 0.496 -0.000) 2.872 5.382 ( 3.221 -1.245 0.000) 3.453 ======================= Grid point 127 (65/86) ======================= q-point: (-0.81 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -2.144 3.342 0.000) 3.971 1.108 ( -5.717 -5.325 -0.000) 7.813 1.197 ( -8.157 -4.226 -0.000) 9.187 1.377 ( -4.574 3.040 -0.000) 5.492 1.524 ( 1.592 3.902 0.000) 4.215 1.562 ( 1.455 0.871 0.000) 1.695 1.698 ( -7.681 2.689 -0.000) 8.138 1.954 ( 0.099 -3.560 -0.000) 3.562 2.328 ( 5.686 -0.455 0.000) 5.704 3.270 ( 4.391 0.016 0.000) 4.391 3.488 ( 6.461 -1.037 0.000) 6.543 3.582 ( -0.441 -2.340 -0.000) 2.382 4.491 ( 2.242 1.731 0.000) 2.832 4.777 ( 0.718 1.267 0.000) 1.456 4.829 ( -0.775 -3.342 -0.000) 3.431 4.848 ( -1.345 1.848 0.000) 2.285 4.932 ( -0.397 1.395 0.000) 1.450 5.080 ( -2.499 -0.852 -0.000) 2.640 5.157 ( -1.246 1.633 0.000) 2.054 5.216 ( -1.393 -0.343 -0.000) 1.435 5.449 ( 2.438 0.484 0.000) 2.486 ======================= Grid point 132 (66/86) ======================= q-point: ( 0.19 0.81 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -4.266 3.130 -0.000) 5.292 1.093 ( 4.975 5.619 0.000) 7.505 1.197 ( 5.473 6.736 0.000) 8.679 1.365 ( -3.047 2.561 -0.000) 3.980 1.560 ( -3.748 0.223 -0.000) 3.755 1.579 ( -1.041 0.072 -0.000) 1.043 1.666 ( -2.371 6.887 0.000) 7.284 1.969 ( 3.827 0.448 0.000) 3.854 2.328 ( 0.468 -5.651 -0.000) 5.670 3.267 ( 0.566 -4.988 -0.000) 5.020 3.491 ( -0.593 -5.343 -0.000) 5.376 3.571 ( 2.831 -0.445 0.000) 2.865 4.489 ( -1.695 -2.333 -0.000) 2.883 4.787 ( -1.032 0.109 -0.000) 1.038 4.799 ( 2.109 -0.081 0.000) 2.110 4.894 ( -0.732 3.436 0.000) 3.513 4.973 ( 1.538 0.180 0.000) 1.549 5.028 ( -1.400 0.856 -0.000) 1.641 5.126 ( -1.916 0.420 -0.000) 1.962 5.233 ( -0.487 1.971 0.000) 2.031 5.454 ( 0.037 -2.227 -0.000) 2.227 ======================= Grid point 136 (67/86) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 0.189 0.737 10.123) 10.152 1.119 ( -7.604 -5.424 8.030) 12.317 1.293 ( -6.192 -2.932 -3.620) 7.749 1.434 ( -1.000 -0.292 0.975) 1.428 1.506 ( 0.979 -1.384 -0.754) 1.856 1.649 ( 2.121 -1.801 -4.927) 5.659 1.792 ( 0.206 0.629 -1.542) 1.679 1.940 ( -0.083 -3.704 -1.753) 4.098 2.085 ( 8.570 -4.999 -0.784) 9.953 3.045 ( 4.176 -3.472 1.567) 5.652 3.526 ( 0.415 4.476 -1.770) 4.831 3.657 ( -3.727 4.937 0.533) 6.209 4.513 ( 0.375 3.628 0.918) 3.761 4.761 ( 1.337 -0.695 -0.119) 1.512 4.789 ( -1.050 -2.732 -0.721) 3.015 4.879 ( -0.022 -1.901 0.006) 1.901 4.942 ( 1.076 -0.523 -1.383) 1.829 5.064 ( 0.660 -1.229 -0.324) 1.433 5.184 ( 1.352 2.193 1.134) 2.815 5.236 ( -3.190 -1.511 1.387) 3.792 5.518 ( -1.864 6.616 1.054) 6.954 ======================= Grid point 137 (68/86) ======================= q-point: ( 0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -0.877 3.330 0.000) 3.443 1.195 ( -3.505 -3.805 -0.000) 5.173 1.246 ( -5.266 -1.605 -0.000) 5.505 1.391 ( 5.597 1.621 0.000) 5.827 1.660 ( -2.844 9.552 0.000) 9.966 1.736 ( 4.864 10.518 0.000) 11.588 1.760 ( -0.991 5.551 0.000) 5.639 1.994 ( -1.163 -3.105 -0.000) 3.315 2.187 ( 0.572 -6.076 -0.000) 6.103 3.121 ( -4.430 -4.414 -0.000) 6.253 3.381 ( 3.181 -5.504 -0.000) 6.357 3.616 ( 2.589 0.099 0.000) 2.591 4.402 ( -1.283 -1.985 -0.000) 2.364 4.785 ( 0.163 0.664 0.000) 0.684 4.834 ( 0.734 -0.368 0.000) 0.821 4.906 ( -1.642 -0.614 -0.000) 1.753 4.978 ( -0.752 0.957 0.000) 1.217 5.085 ( 2.137 2.665 0.000) 3.416 5.122 ( -0.076 0.287 0.000) 0.297 5.218 ( -3.222 1.192 -0.000) 3.436 5.419 ( 1.650 -2.286 -0.000) 2.819 ======================= Grid point 140 (69/86) ======================= q-point: ( 0.19 0.56 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -0.375 -0.334 10.579) 10.591 1.114 ( 5.214 7.937 7.707) 12.230 1.269 ( 2.048 4.884 -2.831) 6.005 1.465 ( 0.114 1.243 -2.045) 2.396 1.494 ( 1.720 -0.191 0.270) 1.752 1.673 ( 3.650 -0.281 -2.697) 4.547 1.774 ( -1.031 -2.455 -2.795) 3.860 1.930 ( 2.873 -0.379 -1.484) 3.256 2.098 ( 5.375 -7.646 -0.847) 9.385 3.041 ( 3.135 -4.122 1.674) 5.443 3.535 ( -3.699 -0.751 -1.953) 4.250 3.650 ( -5.629 4.037 0.587) 6.952 4.510 ( -3.701 -0.378 0.879) 3.823 4.750 ( 1.707 -0.783 -0.765) 2.028 4.801 ( 1.533 0.393 -0.322) 1.615 4.898 ( 3.607 0.438 0.449) 3.662 4.948 ( 0.847 -1.538 -0.805) 1.932 5.042 ( -0.609 -0.529 -1.142) 1.398 5.154 ( -2.222 -0.141 1.384) 2.621 5.269 ( 1.997 2.003 1.108) 3.037 5.514 ( -6.972 1.851 1.164) 7.307 ======================= Grid point 141 (70/86) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 1.879 -0.247 0.000) 1.895 1.140 ( -5.747 0.688 -0.000) 5.788 1.218 ( -6.214 -0.751 -0.000) 6.259 1.413 ( 4.328 0.464 0.000) 4.353 1.772 ( -0.529 -1.350 -0.000) 1.450 1.813 ( 0.319 -1.385 -0.000) 1.422 1.913 ( -1.475 3.674 0.000) 3.959 1.934 ( -0.313 -0.827 -0.000) 0.884 2.084 ( 4.009 -0.814 0.000) 4.091 3.070 ( -4.909 -0.156 -0.000) 4.912 3.322 ( 3.910 0.217 0.000) 3.916 3.625 ( 2.225 0.413 0.000) 2.264 4.381 ( -1.432 -0.012 -0.000) 1.433 4.782 ( 1.444 -0.878 0.000) 1.690 4.834 ( -0.889 0.400 -0.000) 0.975 4.881 ( -1.750 -1.144 -0.000) 2.091 4.989 ( 0.948 -0.097 0.000) 0.953 5.120 ( 0.424 0.642 0.000) 0.769 5.125 ( -0.846 0.006 -0.000) 0.846 5.259 ( -1.916 2.682 0.000) 3.296 5.378 ( 1.611 -1.834 -0.000) 2.441 ======================= Grid point 143 (71/86) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 -0.000 14.800) 14.800 0.704 ( 0.000 -0.000 14.800) 14.800 1.060 ( 0.000 -0.000 23.348) 23.348 1.381 ( -0.000 0.000 -3.551) 3.551 1.381 ( -0.000 0.000 -3.551) 3.551 1.630 ( -0.000 0.000 -7.987) 7.987 1.799 ( -0.000 0.000 -3.821) 3.821 1.799 ( -0.000 0.000 -3.821) 3.821 2.154 ( -0.000 0.000 -7.414) 7.414 2.995 ( 0.000 -0.000 1.471) 1.471 3.708 ( -0.000 0.000 -4.808) 4.808 3.838 ( 0.000 -0.000 3.786) 3.786 4.696 ( 0.000 -0.000 1.398) 1.398 4.705 ( -0.000 0.000 -0.856) 0.856 4.705 ( -0.000 0.000 -0.856) 0.856 4.811 ( -0.000 0.000 -0.390) 0.390 4.811 ( -0.000 0.000 -0.390) 0.390 5.124 ( -0.000 0.000 -2.855) 2.855 5.139 ( 0.000 -0.000 4.834) 4.834 5.139 ( 0.000 -0.000 4.834) 4.834 5.761 ( 0.000 -0.000 0.173) 0.173 ======================= Grid point 144 (72/86) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -0.124 -0.190 12.017) 12.019 1.210 ( 4.707 0.015 3.303) 5.750 1.366 ( 2.296 2.347 -2.558) 4.162 1.452 ( 5.950 -2.156 -0.991) 6.406 1.510 ( 0.342 0.938 -5.022) 5.121 1.635 ( 5.288 -3.349 4.036) 7.448 1.776 ( 3.268 3.201 0.328) 4.586 1.888 ( 3.267 -0.214 0.937) 3.406 2.016 ( 2.452 -0.769 -6.380) 6.878 2.999 ( 1.674 0.126 0.770) 1.847 3.524 ( -4.745 -0.237 -2.009) 5.158 3.697 ( -6.905 0.205 0.995) 6.980 4.506 ( -4.609 0.094 0.847) 4.687 4.740 ( 1.157 0.196 -0.585) 1.311 4.813 ( 3.180 -0.070 -0.234) 3.189 4.895 ( 2.477 -1.645 -0.120) 2.976 4.919 ( 2.186 0.643 -1.067) 2.516 5.048 ( -0.179 0.763 -0.687) 1.042 5.161 ( -1.910 0.780 1.393) 2.490 5.281 ( 2.026 -0.904 1.561) 2.713 5.536 ( -8.587 0.159 1.082) 8.656 ======================= Grid point 159 (73/86) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -0.000 0.000 0.000) 0.000 1.059 ( -0.000 0.000 -0.000) 0.000 1.151 ( -0.000 0.000 -0.000) 0.000 1.171 ( -0.000 0.000 0.000) 0.000 1.466 ( -0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 -0.000) 0.000 1.486 ( -0.000 0.000 0.000) 0.000 1.693 ( -0.000 0.000 0.000) 0.000 2.573 ( -0.000 0.000 0.000) 0.000 3.420 ( -0.000 0.000 -0.000) 0.000 3.646 ( -0.000 0.000 0.000) 0.000 3.685 ( -0.000 0.000 0.000) 0.000 4.556 ( -0.000 0.000 0.000) 0.000 4.785 ( -0.000 0.000 0.000) 0.000 4.792 ( -0.000 0.000 -0.000) 0.000 4.842 ( -0.000 0.000 -0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 4.946 ( -0.000 0.000 0.000) 0.000 5.029 ( -0.000 0.000 0.000) 0.000 5.243 ( -0.000 0.000 0.000) 0.000 5.535 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 164 (74/86) ======================= q-point: (-0.75 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -1.931 2.445 0.000) 3.115 1.211 ( -2.745 -2.079 -0.000) 3.443 1.295 ( -0.961 -0.060 -0.000) 0.963 1.422 ( 3.781 3.413 0.000) 5.094 1.552 ( -10.818 -5.255 -0.000) 12.027 1.625 ( -5.387 -2.921 -0.000) 6.128 1.833 ( -5.200 -0.488 -0.000) 5.223 1.955 ( -0.150 -3.125 -0.000) 3.129 2.168 ( 9.896 -1.690 0.000) 10.039 3.152 ( 6.045 -2.976 0.000) 6.738 3.395 ( 2.494 5.412 0.000) 5.959 3.600 ( -0.901 0.096 -0.000) 0.906 4.449 ( 1.656 3.096 0.000) 3.511 4.759 ( 0.780 0.157 0.000) 0.796 4.847 ( -0.983 -2.000 -0.000) 2.229 4.870 ( -0.872 0.656 -0.000) 1.091 4.946 ( -0.713 -0.697 -0.000) 0.997 5.104 ( 0.284 -1.884 -0.000) 1.906 5.152 ( 0.830 1.364 0.000) 1.597 5.281 ( -3.738 -0.790 -0.000) 3.821 5.403 ( 1.901 4.473 0.000) 4.860 ======================= Grid point 169 (75/86) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -2.060 1.120 -0.000) 2.345 1.108 ( 0.019 5.918 0.000) 5.918 1.144 ( -5.424 -0.505 -0.000) 5.447 1.416 ( -2.061 1.393 -0.000) 2.488 1.543 ( 2.815 -2.143 0.000) 3.538 1.598 ( 1.179 1.645 0.000) 2.024 1.735 ( -3.603 1.402 -0.000) 3.866 1.903 ( 2.053 -1.294 0.000) 2.427 2.265 ( 5.874 -5.763 0.000) 8.229 3.187 ( 6.176 -6.551 0.000) 9.003 3.525 ( 1.297 1.036 0.000) 1.660 3.562 ( -5.076 2.759 -0.000) 5.777 4.518 ( -0.896 0.696 -0.000) 1.135 4.764 ( 0.675 -1.729 -0.000) 1.856 4.798 ( 0.574 -0.132 0.000) 0.589 4.886 ( 1.044 1.454 0.000) 1.790 4.947 ( 0.823 0.115 0.000) 0.831 5.060 ( -0.986 -1.468 -0.000) 1.768 5.176 ( -3.142 -0.276 -0.000) 3.154 5.224 ( 1.074 2.272 0.000) 2.513 5.482 ( -2.379 2.292 -0.000) 3.303 ======================= Grid point 174 (76/86) ======================= q-point: ( 0.25 0.75 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -3.232 1.889 -0.000) 3.744 1.206 ( 2.322 3.327 0.000) 4.057 1.284 ( 2.888 1.586 0.000) 3.295 1.372 ( -4.086 -1.459 -0.000) 4.339 1.603 ( 6.004 6.008 0.000) 8.494 1.676 ( 0.869 8.111 0.000) 8.157 1.781 ( 0.469 3.943 0.000) 3.971 1.965 ( 3.465 -1.131 0.000) 3.645 2.174 ( 1.491 -9.120 -0.000) 9.241 3.142 ( 2.877 -5.871 -0.000) 6.539 3.409 ( -5.839 -2.728 -0.000) 6.444 3.585 ( -0.019 1.265 0.000) 1.265 4.446 ( -2.979 -1.599 -0.000) 3.381 4.772 ( 1.152 -1.087 0.000) 1.584 4.819 ( 0.713 1.492 0.000) 1.654 4.937 ( -1.113 -0.411 -0.000) 1.186 4.965 ( 2.073 0.205 0.000) 2.083 5.041 ( 1.529 0.787 0.000) 1.720 5.130 ( -0.962 0.196 -0.000) 0.982 5.295 ( -1.910 3.382 0.000) 3.884 5.408 ( -2.630 -2.172 -0.000) 3.411 ======================= Grid point 178 (77/86) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -0.304 0.369 9.789) 9.800 1.045 ( 0.320 -0.308 12.920) 12.928 1.259 ( -1.725 0.315 -3.718) 4.111 1.414 ( 4.252 -2.201 -1.447) 5.001 1.480 ( 0.057 -0.765 -1.534) 1.716 1.596 ( 4.146 -3.186 0.574) 5.260 1.773 ( 0.619 -3.049 -3.316) 4.547 1.849 ( 5.256 -4.051 0.456) 6.652 2.007 ( 2.186 -1.860 -5.398) 6.114 2.996 ( 1.232 -1.292 -0.099) 1.788 3.579 ( -1.384 1.486 -2.691) 3.371 3.784 ( -5.775 5.698 2.418) 8.466 4.583 ( -2.822 2.745 1.081) 4.083 4.722 ( 0.571 -1.894 -0.723) 2.106 4.764 ( 2.169 -0.680 -0.429) 2.313 4.836 ( 1.665 -1.309 0.156) 2.123 4.909 ( 2.657 -2.729 -0.950) 3.925 5.055 ( -0.505 0.198 -1.542) 1.635 5.206 ( -2.298 -0.652 2.449) 3.421 5.231 ( 1.450 1.465 1.841) 2.764 5.642 ( -4.948 4.886 0.968) 7.021 ======================= Grid point 179 (78/86) ======================= q-point: ( 0.31 0.69 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -2.428 -0.607 -0.000) 2.502 1.219 ( -1.879 0.127 -0.000) 1.884 1.304 ( -0.106 0.101 -0.000) 0.146 1.370 ( -2.000 1.341 -0.000) 2.407 1.670 ( 8.000 -0.263 0.000) 8.004 1.780 ( 3.219 -5.256 -0.000) 6.163 1.895 ( 3.958 3.497 0.000) 5.281 1.942 ( 0.900 5.550 0.000) 5.623 2.001 ( 3.429 -5.013 -0.000) 6.073 3.077 ( 3.523 0.317 0.000) 3.537 3.376 ( -7.557 -0.446 -0.000) 7.570 3.606 ( -1.192 0.479 -0.000) 1.285 4.430 ( -3.308 0.081 -0.000) 3.309 4.754 ( 1.170 -0.420 0.000) 1.243 4.847 ( 0.086 0.989 0.000) 0.992 4.903 ( -0.115 -2.098 -0.000) 2.101 4.960 ( 1.804 -0.742 0.000) 1.950 5.075 ( 2.713 2.107 0.000) 3.435 5.138 ( -1.039 0.535 -0.000) 1.169 5.338 ( 1.852 -0.649 0.000) 1.963 5.375 ( -7.668 0.110 -0.000) 7.669 ======================= Grid point 183 (79/86) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -1.035 0.022 12.771) 12.812 1.065 ( 8.008 -0.082 8.596) 11.748 1.311 ( 2.225 3.841 -2.957) 5.333 1.340 ( 4.383 -4.177 -4.592) 7.599 1.484 ( 2.747 0.936 -4.017) 4.955 1.540 ( 2.570 -1.034 9.628) 10.018 1.739 ( 0.805 1.649 -1.576) 2.419 1.796 ( 5.036 -1.108 -1.615) 5.404 1.994 ( -0.248 -0.059 -7.257) 7.261 2.985 ( -0.029 0.014 -0.977) 0.977 3.595 ( -2.547 -0.022 -2.736) 3.738 3.848 ( -6.309 0.014 2.810) 6.907 4.610 ( -5.303 -0.008 0.802) 5.363 4.714 ( 1.525 0.904 -0.404) 1.818 4.746 ( 2.599 -0.930 -0.574) 2.819 4.835 ( 2.684 -0.413 -0.014) 2.716 4.862 ( 3.502 0.363 -0.709) 3.592 5.060 ( -0.687 0.060 -1.842) 1.967 5.204 ( -1.913 0.567 2.700) 3.358 5.243 ( 1.555 -0.545 2.533) 3.022 5.696 ( -6.254 0.015 0.676) 6.291 ======================= Grid point 207 (80/86) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -1.520 3.209 0.000) 3.551 1.149 ( -5.501 -2.761 -0.000) 6.155 1.262 ( -3.059 -2.365 -0.000) 3.867 1.450 ( -0.139 -3.242 -0.000) 3.245 1.483 ( 1.176 0.048 0.000) 1.177 1.585 ( -1.889 -0.771 -0.000) 2.040 1.790 ( -1.895 -2.968 -0.000) 3.522 1.889 ( -0.557 -2.737 -0.000) 2.793 2.091 ( 10.679 -5.815 0.000) 12.159 3.062 ( 5.082 -4.409 0.000) 6.728 3.506 ( 0.552 3.511 0.000) 3.554 3.666 ( -4.193 6.606 0.000) 7.824 4.522 ( 0.415 3.824 0.000) 3.847 4.761 ( 1.818 -0.149 0.000) 1.824 4.780 ( -1.413 -3.517 -0.000) 3.791 4.877 ( -0.121 -1.193 -0.000) 1.199 4.928 ( 1.155 -0.817 0.000) 1.415 5.060 ( 0.700 -1.941 -0.000) 2.063 5.195 ( 1.104 2.805 0.000) 3.014 5.253 ( -3.387 -1.380 -0.000) 3.658 5.529 ( -1.852 6.765 0.000) 7.014 ======================= Grid point 212 (81/86) ======================= q-point: ( 0.31 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.392 3.334 0.000) 3.357 1.172 ( -1.924 3.245 0.000) 3.772 1.217 ( 2.856 3.683 0.000) 4.661 1.424 ( -0.150 -1.183 -0.000) 1.192 1.503 ( 3.728 -0.494 0.000) 3.761 1.643 ( 2.167 4.536 0.000) 5.027 1.751 ( 1.698 -0.264 0.000) 1.718 1.887 ( 3.342 -0.653 0.000) 3.405 2.101 ( 5.759 -9.538 -0.000) 11.142 3.060 ( 4.127 -5.003 -0.000) 6.485 3.513 ( -2.800 -0.802 -0.000) 2.912 3.659 ( -7.334 4.419 -0.000) 8.563 4.519 ( -3.917 -0.424 -0.000) 3.940 4.741 ( 1.702 -0.830 0.000) 1.894 4.797 ( 1.494 0.457 0.000) 1.562 4.902 ( 3.720 0.233 0.000) 3.727 4.939 ( 1.040 -1.409 -0.000) 1.751 5.030 ( -0.204 -0.639 -0.000) 0.671 5.169 ( -2.832 -0.018 -0.000) 2.832 5.282 ( 1.608 2.387 0.000) 2.878 5.526 ( -6.963 1.809 -0.000) 7.194 ======================= Grid point 217 (82/86) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -3.004 -0.665 -0.000) 3.077 1.218 ( 1.633 -0.518 0.000) 1.713 1.272 ( 2.231 1.608 0.000) 2.750 1.416 ( 0.694 1.105 0.000) 1.304 1.487 ( 8.132 -0.653 0.000) 8.158 1.696 ( 4.091 -5.701 -0.000) 7.017 1.796 ( 4.649 5.348 0.000) 7.086 1.882 ( 3.402 3.320 0.000) 4.754 1.939 ( 3.614 -4.050 -0.000) 5.429 3.006 ( 2.756 0.061 0.000) 2.757 3.502 ( -4.050 -0.182 -0.000) 4.054 3.710 ( -8.419 0.205 -0.000) 8.421 4.514 ( -4.748 0.117 -0.000) 4.750 4.733 ( 1.014 0.409 0.000) 1.094 4.809 ( 3.425 -0.210 0.000) 3.432 4.893 ( 1.173 -1.840 -0.000) 2.182 4.908 ( 3.158 0.459 0.000) 3.191 5.040 ( 0.649 1.091 0.000) 1.270 5.176 ( -2.642 0.686 -0.000) 2.729 5.299 ( 1.714 -0.817 0.000) 1.898 5.548 ( -8.599 0.125 -0.000) 8.600 ======================= Grid point 221 (83/86) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.000 -0.000 10.769) 10.769 0.966 ( 0.000 -0.000 10.769) 10.769 1.290 ( -0.000 0.000 -5.264) 5.264 1.290 ( -0.000 0.000 -5.264) 5.264 1.440 ( 0.000 -0.000 3.483) 3.483 1.527 ( 0.000 -0.000 8.564) 8.564 1.732 ( -0.000 0.000 -2.470) 2.470 1.732 ( -0.000 0.000 -2.470) 2.470 2.001 ( -0.000 0.000 -7.668) 7.668 2.987 ( -0.000 0.000 -1.820) 1.820 3.623 ( -0.000 0.000 -2.834) 2.834 3.918 ( 0.000 -0.000 3.276) 3.276 4.690 ( -0.000 0.000 -0.570) 0.570 4.690 ( -0.000 0.000 -0.570) 0.570 4.718 ( 0.000 -0.000 0.791) 0.791 4.805 ( -0.000 0.000 -0.239) 0.239 4.805 ( -0.000 0.000 -0.239) 0.239 5.068 ( -0.000 0.000 -2.321) 2.321 5.225 ( 0.000 -0.000 3.237) 3.237 5.225 ( 0.000 -0.000 3.237) 3.237 5.764 ( 0.000 -0.000 0.162) 0.162 ======================= Grid point 252 (84/86) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -1.142 0.432 -0.000) 1.221 1.162 ( 0.492 1.261 0.000) 1.354 1.230 ( -0.314 -1.137 -0.000) 1.180 1.361 ( 5.556 -5.252 0.000) 7.646 1.453 ( 1.671 -2.454 -0.000) 2.969 1.616 ( -0.621 3.746 0.000) 3.797 1.734 ( 0.087 -2.467 -0.000) 2.469 1.850 ( 0.285 -1.406 -0.000) 1.435 1.952 ( 8.132 -6.767 0.000) 10.579 2.992 ( 2.296 -2.308 0.000) 3.256 3.552 ( -1.400 1.471 -0.000) 2.031 3.811 ( -6.180 6.106 -0.000) 8.688 4.593 ( -2.745 2.671 -0.000) 3.830 4.715 ( 0.368 -2.026 -0.000) 2.059 4.758 ( 2.289 -0.582 0.000) 2.362 4.838 ( 1.824 -1.370 0.000) 2.282 4.900 ( 2.537 -2.422 0.000) 3.507 5.037 ( -0.308 -0.253 -0.000) 0.399 5.233 ( -2.832 -0.472 -0.000) 2.871 5.252 ( 1.178 2.154 0.000) 2.456 5.652 ( -4.719 4.666 -0.000) 6.637 ======================= Grid point 257 (85/86) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 2.152 1.862 0.000) 2.846 1.173 ( 3.232 -3.526 -0.000) 4.783 1.217 ( 2.292 2.574 0.000) 3.447 1.272 ( 7.477 -1.030 0.000) 7.547 1.427 ( 1.846 0.362 0.000) 1.881 1.660 ( -1.191 -2.128 -0.000) 2.438 1.729 ( 2.128 2.159 0.000) 3.032 1.822 ( 3.266 1.254 0.000) 3.498 1.867 ( 2.045 -1.552 0.000) 2.567 2.969 ( 1.007 0.000 0.000) 1.007 3.568 ( -2.507 -0.014 -0.000) 2.507 3.879 ( -6.779 0.013 -0.000) 6.779 4.617 ( -5.035 -0.029 -0.000) 5.035 4.709 ( 1.518 1.236 0.000) 1.957 4.739 ( 2.388 -1.209 0.000) 2.677 4.835 ( 2.950 -0.533 0.000) 2.998 4.855 ( 3.037 0.413 0.000) 3.065 5.039 ( -0.227 0.128 -0.000) 0.261 5.233 ( -2.426 0.491 -0.000) 2.475 5.271 ( 1.024 -0.494 0.000) 1.136 5.702 ( -5.881 0.013 -0.000) 5.881 ======================= Grid point 297 (86/86) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 0.000 -0.000 0.000) 0.000 1.119 ( 0.000 -0.000 0.000) 0.000 1.193 ( -0.000 0.000 -0.000) 0.000 1.193 ( -0.000 0.000 -0.000) 0.000 1.403 ( 0.000 -0.000 0.000) 0.000 1.705 ( 0.000 -0.000 0.000) 0.000 1.705 ( 0.000 -0.000 0.000) 0.000 1.757 ( 0.000 -0.000 0.000) 0.000 1.856 ( -0.000 0.000 -0.000) 0.000 2.959 ( 0.000 -0.000 0.000) 0.000 3.596 ( -0.000 0.000 -0.000) 0.000 3.953 ( 0.000 -0.000 0.000) 0.000 4.684 ( 0.000 -0.000 0.000) 0.000 4.684 ( 0.000 -0.000 0.000) 0.000 4.727 ( 0.000 -0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 -0.000 0.000) 0.000 5.042 ( 0.000 -0.000 0.000) 0.000 5.260 ( 0.000 -0.000 0.000) 0.000 5.260 ( 0.000 -0.000 0.000) 0.000 5.766 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10752 10.0 112.965 112.965 126.575 0.000 0.000 0.000 3/10752 20.0 41.172 41.172 42.167 0.000 0.000 0.000 3/10752 30.0 26.713 26.713 26.017 0.000 0.000 0.000 3/10752 40.0 19.436 19.436 18.562 0.000 0.000 0.000 3/10752 50.0 15.100 15.100 14.305 0.000 0.000 0.000 3/10752 60.0 12.298 12.298 11.599 0.000 0.000 0.000 3/10752 70.0 10.367 10.367 9.748 0.000 0.000 0.000 3/10752 80.0 8.964 8.964 8.409 0.000 0.000 0.000 3/10752 90.0 7.901 7.901 7.398 0.000 0.000 0.000 3/10752 100.0 7.069 7.069 6.607 0.000 0.000 0.000 3/10752 110.0 6.400 6.400 5.973 0.000 0.000 0.000 3/10752 120.0 5.849 5.849 5.452 0.000 0.000 0.000 3/10752 130.0 5.388 5.388 5.016 0.000 0.000 0.000 3/10752 140.0 4.995 4.995 4.647 0.000 0.000 0.000 3/10752 150.0 4.658 4.658 4.329 0.000 0.000 0.000 3/10752 160.0 4.364 4.364 4.052 0.000 0.000 0.000 3/10752 170.0 4.105 4.105 3.810 0.000 0.000 0.000 3/10752 180.0 3.876 3.876 3.595 0.000 0.000 0.000 3/10752 190.0 3.672 3.672 3.403 0.000 0.000 0.000 3/10752 200.0 3.489 3.489 3.232 0.000 0.000 0.000 3/10752 210.0 3.323 3.323 3.076 0.000 0.000 0.000 3/10752 220.0 3.172 3.172 2.936 0.000 0.000 0.000 3/10752 230.0 3.035 3.035 2.807 0.000 0.000 0.000 3/10752 240.0 2.909 2.909 2.690 0.000 0.000 0.000 3/10752 250.0 2.794 2.794 2.582 0.000 0.000 0.000 3/10752 260.0 2.687 2.687 2.483 0.000 0.000 0.000 3/10752 270.0 2.588 2.588 2.391 0.000 0.000 0.000 3/10752 280.0 2.497 2.497 2.305 0.000 0.000 0.000 3/10752 290.0 2.411 2.411 2.226 0.000 0.000 0.000 3/10752 300.0 2.332 2.332 2.152 0.000 0.000 0.000 3/10752 310.0 2.257 2.257 2.082 0.000 0.000 0.000 3/10752 320.0 2.187 2.187 2.017 0.000 0.000 0.000 3/10752 330.0 2.122 2.122 1.956 0.000 0.000 0.000 3/10752 340.0 2.060 2.060 1.899 0.000 0.000 0.000 3/10752 350.0 2.002 2.002 1.845 0.000 0.000 0.000 3/10752 360.0 1.947 1.947 1.794 0.000 0.000 0.000 3/10752 370.0 1.895 1.895 1.746 0.000 0.000 0.000 3/10752 380.0 1.845 1.845 1.700 0.000 0.000 0.000 3/10752 390.0 1.798 1.798 1.656 0.000 0.000 0.000 3/10752 400.0 1.754 1.754 1.615 0.000 0.000 0.000 3/10752 410.0 1.712 1.712 1.576 0.000 0.000 0.000 3/10752 420.0 1.671 1.671 1.539 0.000 0.000 0.000 3/10752 430.0 1.633 1.633 1.503 0.000 0.000 0.000 3/10752 440.0 1.596 1.596 1.469 0.000 0.000 0.000 3/10752 450.0 1.561 1.561 1.436 0.000 0.000 0.000 3/10752 460.0 1.527 1.527 1.405 0.000 0.000 0.000 3/10752 470.0 1.495 1.495 1.376 0.000 0.000 0.000 3/10752 480.0 1.464 1.464 1.347 0.000 0.000 0.000 3/10752 490.0 1.435 1.435 1.320 0.000 0.000 0.000 3/10752 500.0 1.406 1.406 1.293 0.000 0.000 0.000 3/10752 510.0 1.379 1.379 1.268 0.000 0.000 0.000 3/10752 520.0 1.353 1.353 1.244 0.000 0.000 0.000 3/10752 530.0 1.328 1.328 1.221 0.000 0.000 0.000 3/10752 540.0 1.303 1.303 1.198 0.000 0.000 0.000 3/10752 550.0 1.280 1.280 1.176 0.000 0.000 0.000 3/10752 560.0 1.257 1.257 1.155 0.000 0.000 0.000 3/10752 570.0 1.235 1.235 1.135 0.000 0.000 0.000 3/10752 580.0 1.214 1.214 1.116 0.000 0.000 0.000 3/10752 590.0 1.194 1.194 1.097 0.000 0.000 0.000 3/10752 600.0 1.174 1.174 1.079 0.000 0.000 0.000 3/10752 610.0 1.155 1.155 1.061 0.000 0.000 0.000 3/10752 620.0 1.137 1.137 1.044 0.000 0.000 0.000 3/10752 630.0 1.119 1.119 1.028 0.000 0.000 0.000 3/10752 640.0 1.102 1.102 1.012 0.000 0.000 0.000 3/10752 650.0 1.085 1.085 0.996 0.000 0.000 0.000 3/10752 660.0 1.069 1.069 0.981 0.000 0.000 0.000 3/10752 670.0 1.053 1.053 0.967 0.000 0.000 0.000 3/10752 680.0 1.037 1.037 0.952 0.000 0.000 0.000 3/10752 690.0 1.023 1.023 0.939 0.000 0.000 0.000 3/10752 700.0 1.008 1.008 0.925 0.000 0.000 0.000 3/10752 710.0 0.994 0.994 0.912 0.000 0.000 0.000 3/10752 720.0 0.980 0.980 0.900 0.000 0.000 0.000 3/10752 730.0 0.967 0.967 0.888 0.000 0.000 0.000 3/10752 740.0 0.954 0.954 0.876 0.000 0.000 0.000 3/10752 750.0 0.941 0.941 0.864 0.000 0.000 0.000 3/10752 760.0 0.929 0.929 0.853 0.000 0.000 0.000 3/10752 770.0 0.917 0.917 0.842 0.000 0.000 0.000 3/10752 780.0 0.906 0.906 0.831 0.000 0.000 0.000 3/10752 790.0 0.894 0.894 0.820 0.000 0.000 0.000 3/10752 800.0 0.883 0.883 0.810 0.000 0.000 0.000 3/10752 810.0 0.872 0.872 0.800 0.000 0.000 0.000 3/10752 820.0 0.862 0.862 0.791 0.000 0.000 0.000 3/10752 830.0 0.851 0.851 0.781 0.000 0.000 0.000 3/10752 840.0 0.841 0.841 0.772 0.000 0.000 0.000 3/10752 850.0 0.832 0.832 0.763 0.000 0.000 0.000 3/10752 860.0 0.822 0.822 0.754 0.000 0.000 0.000 3/10752 870.0 0.813 0.813 0.745 0.000 0.000 0.000 3/10752 880.0 0.803 0.803 0.737 0.000 0.000 0.000 3/10752 890.0 0.795 0.795 0.729 0.000 0.000 0.000 3/10752 900.0 0.786 0.786 0.721 0.000 0.000 0.000 3/10752 910.0 0.777 0.777 0.713 0.000 0.000 0.000 3/10752 920.0 0.769 0.769 0.705 0.000 0.000 0.000 3/10752 930.0 0.761 0.761 0.697 0.000 0.000 0.000 3/10752 940.0 0.753 0.753 0.690 0.000 0.000 0.000 3/10752 950.0 0.745 0.745 0.683 0.000 0.000 0.000 3/10752 960.0 0.737 0.737 0.676 0.000 0.000 0.000 3/10752 970.0 0.730 0.730 0.669 0.000 0.000 0.000 3/10752 980.0 0.722 0.722 0.662 0.000 0.000 0.000 3/10752 990.0 0.715 0.715 0.655 0.000 0.000 0.000 3/10752 1000.0 0.708 0.708 0.649 0.000 0.000 0.000 3/10752 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:56:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|