----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:03:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.087444660000000 2.087444660000000 4.599504750000000 b 2.087444660000000 -2.087444660000000 4.599504750000000 c 2.087444660000000 2.087444660000000 -4.599504750000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 *3 O 0.27008724532662 0.27008724532662 0.00000000000000 15.999 4 O 0.02008724532662 0.52008724532662 0.50000000000000 15.999 5 O 0.72991275467338 0.72991275467338 0.00000000000000 15.999 6 O 0.47991275467338 0.97991275467338 0.50000000000000 15.999 *7 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 8 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.174889320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.174889320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.199009500000001 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 2 3 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 *5 O 0.00000000000000 0.00000000000000 0.27008724532662 15.999 > 3 6 O 0.50000000000000 0.00000000000000 0.02008724532662 15.999 > 4 7 O 0.50000000000000 0.50000000000000 0.22991275467338 15.999 > 5 8 O 0.50000000000000 0.00000000000000 0.47991275467338 15.999 > 6 9 O 0.50000000000000 0.50000000000000 0.77008724532662 15.999 > 3 10 O 0.00000000000000 0.50000000000000 0.52008724532662 15.999 > 4 11 O 0.00000000000000 0.00000000000000 0.72991275467338 15.999 > 5 12 O 0.00000000000000 0.50000000000000 0.97991275467338 15.999 > 6 *13 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 7 14 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 8 15 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 7 16 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.524667960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.524667960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.199009500000001 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 2 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 2 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 2 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 2 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 2 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 2 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 2 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 2 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 2 19 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 21 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 22 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 24 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 25 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 26 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 27 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 2 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 2 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 2 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 2 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 2 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 2 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 2 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 2 *37 O 0.00000000000000 0.00000000000000 0.27008724532662 15.999 > 3 38 O 0.33333333333333 0.00000000000000 0.27008724532662 15.999 > 3 39 O 0.66666666666667 0.00000000000000 0.27008724532662 15.999 > 3 40 O 0.00000000000000 0.33333333333333 0.27008724532662 15.999 > 3 41 O 0.33333333333333 0.33333333333333 0.27008724532662 15.999 > 3 42 O 0.66666666666667 0.33333333333333 0.27008724532662 15.999 > 3 43 O 0.00000000000000 0.66666666666667 0.27008724532662 15.999 > 3 44 O 0.33333333333333 0.66666666666667 0.27008724532662 15.999 > 3 45 O 0.66666666666667 0.66666666666667 0.27008724532662 15.999 > 3 46 O 0.16666666666667 0.00000000000000 0.02008724532662 15.999 > 4 47 O 0.50000000000000 0.00000000000000 0.02008724532662 15.999 > 4 48 O 0.83333333333333 0.00000000000000 0.02008724532662 15.999 > 4 49 O 0.16666666666667 0.33333333333333 0.02008724532662 15.999 > 4 50 O 0.50000000000000 0.33333333333333 0.02008724532662 15.999 > 4 51 O 0.83333333333333 0.33333333333333 0.02008724532662 15.999 > 4 52 O 0.16666666666667 0.66666666666667 0.02008724532662 15.999 > 4 53 O 0.50000000000000 0.66666666666667 0.02008724532662 15.999 > 4 54 O 0.83333333333333 0.66666666666667 0.02008724532662 15.999 > 4 55 O 0.16666666666667 0.16666666666667 0.22991275467338 15.999 > 5 56 O 0.50000000000000 0.16666666666667 0.22991275467338 15.999 > 5 57 O 0.83333333333333 0.16666666666667 0.22991275467338 15.999 > 5 58 O 0.16666666666667 0.50000000000000 0.22991275467338 15.999 > 5 59 O 0.50000000000000 0.50000000000000 0.22991275467338 15.999 > 5 60 O 0.83333333333333 0.50000000000000 0.22991275467338 15.999 > 5 61 O 0.16666666666667 0.83333333333333 0.22991275467338 15.999 > 5 62 O 0.50000000000000 0.83333333333333 0.22991275467338 15.999 > 5 63 O 0.83333333333333 0.83333333333333 0.22991275467338 15.999 > 5 64 O 0.16666666666667 0.00000000000000 0.47991275467338 15.999 > 6 65 O 0.50000000000000 0.00000000000000 0.47991275467338 15.999 > 6 66 O 0.83333333333333 0.00000000000000 0.47991275467338 15.999 > 6 67 O 0.16666666666667 0.33333333333333 0.47991275467338 15.999 > 6 68 O 0.50000000000000 0.33333333333333 0.47991275467338 15.999 > 6 69 O 0.83333333333333 0.33333333333333 0.47991275467338 15.999 > 6 70 O 0.16666666666667 0.66666666666667 0.47991275467338 15.999 > 6 71 O 0.50000000000000 0.66666666666667 0.47991275467338 15.999 > 6 72 O 0.83333333333333 0.66666666666667 0.47991275467338 15.999 > 6 73 O 0.16666666666667 0.16666666666667 0.77008724532662 15.999 > 3 74 O 0.50000000000000 0.16666666666667 0.77008724532662 15.999 > 3 75 O 0.83333333333333 0.16666666666667 0.77008724532662 15.999 > 3 76 O 0.16666666666667 0.50000000000000 0.77008724532662 15.999 > 3 77 O 0.50000000000000 0.50000000000000 0.77008724532662 15.999 > 3 78 O 0.83333333333333 0.50000000000000 0.77008724532662 15.999 > 3 79 O 0.16666666666667 0.83333333333333 0.77008724532662 15.999 > 3 80 O 0.50000000000000 0.83333333333333 0.77008724532662 15.999 > 3 81 O 0.83333333333333 0.83333333333333 0.77008724532662 15.999 > 3 82 O 0.00000000000000 0.16666666666667 0.52008724532662 15.999 > 4 83 O 0.33333333333333 0.16666666666667 0.52008724532662 15.999 > 4 84 O 0.66666666666667 0.16666666666667 0.52008724532662 15.999 > 4 85 O 0.00000000000000 0.50000000000000 0.52008724532662 15.999 > 4 86 O 0.33333333333333 0.50000000000000 0.52008724532662 15.999 > 4 87 O 0.66666666666667 0.50000000000000 0.52008724532662 15.999 > 4 88 O 0.00000000000000 0.83333333333333 0.52008724532662 15.999 > 4 89 O 0.33333333333333 0.83333333333333 0.52008724532662 15.999 > 4 90 O 0.66666666666667 0.83333333333333 0.52008724532662 15.999 > 4 91 O 0.00000000000000 0.00000000000000 0.72991275467338 15.999 > 5 92 O 0.33333333333333 0.00000000000000 0.72991275467338 15.999 > 5 93 O 0.66666666666667 0.00000000000000 0.72991275467338 15.999 > 5 94 O 0.00000000000000 0.33333333333333 0.72991275467338 15.999 > 5 95 O 0.33333333333333 0.33333333333333 0.72991275467338 15.999 > 5 96 O 0.66666666666667 0.33333333333333 0.72991275467338 15.999 > 5 97 O 0.00000000000000 0.66666666666667 0.72991275467338 15.999 > 5 98 O 0.33333333333333 0.66666666666667 0.72991275467338 15.999 > 5 99 O 0.66666666666667 0.66666666666667 0.72991275467338 15.999 > 5 100 O 0.00000000000000 0.16666666666667 0.97991275467338 15.999 > 6 101 O 0.33333333333333 0.16666666666667 0.97991275467338 15.999 > 6 102 O 0.66666666666667 0.16666666666667 0.97991275467338 15.999 > 6 103 O 0.00000000000000 0.50000000000000 0.97991275467338 15.999 > 6 104 O 0.33333333333333 0.50000000000000 0.97991275467338 15.999 > 6 105 O 0.66666666666667 0.50000000000000 0.97991275467338 15.999 > 6 106 O 0.00000000000000 0.83333333333333 0.97991275467338 15.999 > 6 107 O 0.33333333333333 0.83333333333333 0.97991275467338 15.999 > 6 108 O 0.66666666666667 0.83333333333333 0.97991275467338 15.999 > 6 *109 Sc 0.16666666666667 0.00000000000000 0.25000000000000 44.956 > 7 110 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 7 111 Sc 0.83333333333333 0.00000000000000 0.25000000000000 44.956 > 7 112 Sc 0.16666666666667 0.33333333333333 0.25000000000000 44.956 > 7 113 Sc 0.50000000000000 0.33333333333333 0.25000000000000 44.956 > 7 114 Sc 0.83333333333333 0.33333333333333 0.25000000000000 44.956 > 7 115 Sc 0.16666666666667 0.66666666666667 0.25000000000000 44.956 > 7 116 Sc 0.50000000000000 0.66666666666667 0.25000000000000 44.956 > 7 117 Sc 0.83333333333333 0.66666666666667 0.25000000000000 44.956 > 7 118 Sc 0.16666666666667 0.16666666666667 0.00000000000000 44.956 > 8 119 Sc 0.50000000000000 0.16666666666667 0.00000000000000 44.956 > 8 120 Sc 0.83333333333333 0.16666666666667 0.00000000000000 44.956 > 8 121 Sc 0.16666666666667 0.50000000000000 0.00000000000000 44.956 > 8 122 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 8 123 Sc 0.83333333333333 0.50000000000000 0.00000000000000 44.956 > 8 124 Sc 0.16666666666667 0.83333333333333 0.00000000000000 44.956 > 8 125 Sc 0.50000000000000 0.83333333333333 0.00000000000000 44.956 > 8 126 Sc 0.83333333333333 0.83333333333333 0.00000000000000 44.956 > 8 127 Sc 0.00000000000000 0.16666666666667 0.75000000000000 44.956 > 7 128 Sc 0.33333333333333 0.16666666666667 0.75000000000000 44.956 > 7 129 Sc 0.66666666666667 0.16666666666667 0.75000000000000 44.956 > 7 130 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 7 131 Sc 0.33333333333333 0.50000000000000 0.75000000000000 44.956 > 7 132 Sc 0.66666666666667 0.50000000000000 0.75000000000000 44.956 > 7 133 Sc 0.00000000000000 0.83333333333333 0.75000000000000 44.956 > 7 134 Sc 0.33333333333333 0.83333333333333 0.75000000000000 44.956 > 7 135 Sc 0.66666666666667 0.83333333333333 0.75000000000000 44.956 > 7 136 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 8 137 Sc 0.33333333333333 0.00000000000000 0.50000000000000 44.956 > 8 138 Sc 0.66666666666667 0.00000000000000 0.50000000000000 44.956 > 8 139 Sc 0.00000000000000 0.33333333333333 0.50000000000000 44.956 > 8 140 Sc 0.33333333333333 0.33333333333333 0.50000000000000 44.956 > 8 141 Sc 0.66666666666667 0.33333333333333 0.50000000000000 44.956 > 8 142 Sc 0.00000000000000 0.66666666666667 0.50000000000000 44.956 > 8 143 Sc 0.33333333333333 0.66666666666667 0.50000000000000 44.956 > 8 144 Sc 0.66666666666667 0.66666666666667 0.50000000000000 44.956 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3511347 0.0000000 0.0000000 0.0000000 4.3511347 0.0000000 0.0000000 0.0000000 4.2647200 -------------------------- Born effective charges -------------------------- 1 Li 1.0268470 0.0000000 0.0000000 0.0000000 1.0268470 0.0000000 0.0000000 0.0000000 1.1016144 2 Li 1.0268470 0.0000000 0.0000000 0.0000000 1.0268470 0.0000000 0.0000000 0.0000000 1.1016144 3 O -3.4789039 0.0000000 0.0000000 0.0000000 -1.5788859 0.0000000 0.0000000 0.0000000 -2.3580134 4 O -1.5788859 0.0000000 0.0000000 0.0000000 -3.4789039 0.0000000 0.0000000 0.0000000 -2.3580134 5 O -1.5788859 0.0000000 0.0000000 0.0000000 -3.4789039 0.0000000 0.0000000 0.0000000 -2.3580134 6 O -3.4789039 0.0000000 0.0000000 0.0000000 -1.5788859 0.0000000 0.0000000 0.0000000 -2.3580134 7 Sc 4.0309428 0.0000000 0.0000000 0.0000000 4.0309428 0.0000000 0.0000000 0.0000000 3.6144124 8 Sc 4.0309428 0.0000000 0.0000000 0.0000000 4.0309428 0.0000000 0.0000000 0.0000000 3.6144124 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 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: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.398 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.409 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 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: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), 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 2026-01-07 21:03:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:03:10]------------------------- 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: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.087444660000000 2.087444660000000 4.599504750000000 b 2.087444660000000 -2.087444660000000 4.599504750000000 c 2.087444660000000 2.087444660000000 -4.599504750000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 3 O 0.27008724532662 0.27008724532662 0.00000000000000 15.999 4 O 0.02008724532662 0.52008724532662 0.50000000000000 15.999 5 O 0.72991275467338 0.72991275467338 0.00000000000000 15.999 6 O 0.47991275467338 0.97991275467338 0.50000000000000 15.999 7 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 8 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.524667960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.524667960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.199009500000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 10 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 10 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 10 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 10 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 10 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 10 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 10 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 10 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 10 19 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 21 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 22 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 24 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 25 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 26 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 27 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 10 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 10 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 10 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 10 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 10 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 10 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 10 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 10 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 10 37 O 0.00000000000000 0.00000000000000 0.27008724532662 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.27008724532662 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.27008724532662 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.27008724532662 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.27008724532662 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.27008724532662 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.27008724532662 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.27008724532662 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.27008724532662 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.02008724532662 15.999 > 46 47 O 0.50000000000000 0.00000000000000 0.02008724532662 15.999 > 46 48 O 0.83333333333333 0.00000000000000 0.02008724532662 15.999 > 46 49 O 0.16666666666667 0.33333333333333 0.02008724532662 15.999 > 46 50 O 0.50000000000000 0.33333333333333 0.02008724532662 15.999 > 46 51 O 0.83333333333333 0.33333333333333 0.02008724532662 15.999 > 46 52 O 0.16666666666667 0.66666666666667 0.02008724532662 15.999 > 46 53 O 0.50000000000000 0.66666666666667 0.02008724532662 15.999 > 46 54 O 0.83333333333333 0.66666666666667 0.02008724532662 15.999 > 46 55 O 0.16666666666667 0.16666666666667 0.22991275467338 15.999 > 55 56 O 0.50000000000000 0.16666666666667 0.22991275467338 15.999 > 55 57 O 0.83333333333333 0.16666666666667 0.22991275467338 15.999 > 55 58 O 0.16666666666667 0.50000000000000 0.22991275467338 15.999 > 55 59 O 0.50000000000000 0.50000000000000 0.22991275467338 15.999 > 55 60 O 0.83333333333333 0.50000000000000 0.22991275467338 15.999 > 55 61 O 0.16666666666667 0.83333333333333 0.22991275467338 15.999 > 55 62 O 0.50000000000000 0.83333333333333 0.22991275467338 15.999 > 55 63 O 0.83333333333333 0.83333333333333 0.22991275467338 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.47991275467338 15.999 > 64 65 O 0.50000000000000 0.00000000000000 0.47991275467338 15.999 > 64 66 O 0.83333333333333 0.00000000000000 0.47991275467338 15.999 > 64 67 O 0.16666666666667 0.33333333333333 0.47991275467338 15.999 > 64 68 O 0.50000000000000 0.33333333333333 0.47991275467338 15.999 > 64 69 O 0.83333333333333 0.33333333333333 0.47991275467338 15.999 > 64 70 O 0.16666666666667 0.66666666666667 0.47991275467338 15.999 > 64 71 O 0.50000000000000 0.66666666666667 0.47991275467338 15.999 > 64 72 O 0.83333333333333 0.66666666666667 0.47991275467338 15.999 > 64 73 O 0.16666666666667 0.16666666666667 0.77008724532662 15.999 > 37 74 O 0.50000000000000 0.16666666666667 0.77008724532662 15.999 > 37 75 O 0.83333333333333 0.16666666666667 0.77008724532662 15.999 > 37 76 O 0.16666666666667 0.50000000000000 0.77008724532662 15.999 > 37 77 O 0.50000000000000 0.50000000000000 0.77008724532662 15.999 > 37 78 O 0.83333333333333 0.50000000000000 0.77008724532662 15.999 > 37 79 O 0.16666666666667 0.83333333333333 0.77008724532662 15.999 > 37 80 O 0.50000000000000 0.83333333333333 0.77008724532662 15.999 > 37 81 O 0.83333333333333 0.83333333333333 0.77008724532662 15.999 > 37 82 O 0.00000000000000 0.16666666666667 0.52008724532662 15.999 > 46 83 O 0.33333333333333 0.16666666666667 0.52008724532662 15.999 > 46 84 O 0.66666666666667 0.16666666666667 0.52008724532662 15.999 > 46 85 O 0.00000000000000 0.50000000000000 0.52008724532662 15.999 > 46 86 O 0.33333333333333 0.50000000000000 0.52008724532662 15.999 > 46 87 O 0.66666666666667 0.50000000000000 0.52008724532662 15.999 > 46 88 O 0.00000000000000 0.83333333333333 0.52008724532662 15.999 > 46 89 O 0.33333333333333 0.83333333333333 0.52008724532662 15.999 > 46 90 O 0.66666666666667 0.83333333333333 0.52008724532662 15.999 > 46 91 O 0.00000000000000 0.00000000000000 0.72991275467338 15.999 > 55 92 O 0.33333333333333 0.00000000000000 0.72991275467338 15.999 > 55 93 O 0.66666666666667 0.00000000000000 0.72991275467338 15.999 > 55 94 O 0.00000000000000 0.33333333333333 0.72991275467338 15.999 > 55 95 O 0.33333333333333 0.33333333333333 0.72991275467338 15.999 > 55 96 O 0.66666666666667 0.33333333333333 0.72991275467338 15.999 > 55 97 O 0.00000000000000 0.66666666666667 0.72991275467338 15.999 > 55 98 O 0.33333333333333 0.66666666666667 0.72991275467338 15.999 > 55 99 O 0.66666666666667 0.66666666666667 0.72991275467338 15.999 > 55 100 O 0.00000000000000 0.16666666666667 0.97991275467338 15.999 > 64 101 O 0.33333333333333 0.16666666666667 0.97991275467338 15.999 > 64 102 O 0.66666666666667 0.16666666666667 0.97991275467338 15.999 > 64 103 O 0.00000000000000 0.50000000000000 0.97991275467338 15.999 > 64 104 O 0.33333333333333 0.50000000000000 0.97991275467338 15.999 > 64 105 O 0.66666666666667 0.50000000000000 0.97991275467338 15.999 > 64 106 O 0.00000000000000 0.83333333333333 0.97991275467338 15.999 > 64 107 O 0.33333333333333 0.83333333333333 0.97991275467338 15.999 > 64 108 O 0.66666666666667 0.83333333333333 0.97991275467338 15.999 > 64 109 Sc 0.16666666666667 0.00000000000000 0.25000000000000 44.956 > 109 110 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 109 111 Sc 0.83333333333333 0.00000000000000 0.25000000000000 44.956 > 109 112 Sc 0.16666666666667 0.33333333333333 0.25000000000000 44.956 > 109 113 Sc 0.50000000000000 0.33333333333333 0.25000000000000 44.956 > 109 114 Sc 0.83333333333333 0.33333333333333 0.25000000000000 44.956 > 109 115 Sc 0.16666666666667 0.66666666666667 0.25000000000000 44.956 > 109 116 Sc 0.50000000000000 0.66666666666667 0.25000000000000 44.956 > 109 117 Sc 0.83333333333333 0.66666666666667 0.25000000000000 44.956 > 109 118 Sc 0.16666666666667 0.16666666666667 0.00000000000000 44.956 > 118 119 Sc 0.50000000000000 0.16666666666667 0.00000000000000 44.956 > 118 120 Sc 0.83333333333333 0.16666666666667 0.00000000000000 44.956 > 118 121 Sc 0.16666666666667 0.50000000000000 0.00000000000000 44.956 > 118 122 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 118 123 Sc 0.83333333333333 0.50000000000000 0.00000000000000 44.956 > 118 124 Sc 0.16666666666667 0.83333333333333 0.00000000000000 44.956 > 118 125 Sc 0.50000000000000 0.83333333333333 0.00000000000000 44.956 > 118 126 Sc 0.83333333333333 0.83333333333333 0.00000000000000 44.956 > 118 127 Sc 0.00000000000000 0.16666666666667 0.75000000000000 44.956 > 109 128 Sc 0.33333333333333 0.16666666666667 0.75000000000000 44.956 > 109 129 Sc 0.66666666666667 0.16666666666667 0.75000000000000 44.956 > 109 130 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 109 131 Sc 0.33333333333333 0.50000000000000 0.75000000000000 44.956 > 109 132 Sc 0.66666666666667 0.50000000000000 0.75000000000000 44.956 > 109 133 Sc 0.00000000000000 0.83333333333333 0.75000000000000 44.956 > 109 134 Sc 0.33333333333333 0.83333333333333 0.75000000000000 44.956 > 109 135 Sc 0.66666666666667 0.83333333333333 0.75000000000000 44.956 > 109 136 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 118 137 Sc 0.33333333333333 0.00000000000000 0.50000000000000 44.956 > 118 138 Sc 0.66666666666667 0.00000000000000 0.50000000000000 44.956 > 118 139 Sc 0.00000000000000 0.33333333333333 0.50000000000000 44.956 > 118 140 Sc 0.33333333333333 0.33333333333333 0.50000000000000 44.956 > 118 141 Sc 0.66666666666667 0.33333333333333 0.50000000000000 44.956 > 118 142 Sc 0.00000000000000 0.66666666666667 0.50000000000000 44.956 > 118 143 Sc 0.33333333333333 0.66666666666667 0.50000000000000 44.956 > 118 144 Sc 0.66666666666667 0.66666666666667 0.50000000000000 44.956 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3511347 0.0000000 0.0000000 0.0000000 4.3511347 0.0000000 0.0000000 0.0000000 4.2647200 -------------------------- Born effective charges -------------------------- 1 Li 1.0268470 0.0000000 0.0000000 0.0000000 1.0268470 0.0000000 0.0000000 0.0000000 1.1016144 2 Li 1.0268470 0.0000000 0.0000000 0.0000000 1.0268470 0.0000000 0.0000000 0.0000000 1.1016144 3 O -3.4789039 0.0000000 0.0000000 0.0000000 -1.5788859 0.0000000 0.0000000 0.0000000 -2.3580134 4 O -1.5788859 0.0000000 0.0000000 0.0000000 -3.4789039 0.0000000 0.0000000 0.0000000 -2.3580134 5 O -1.5788859 0.0000000 0.0000000 0.0000000 -3.4789039 0.0000000 0.0000000 0.0000000 -2.3580134 6 O -3.4789039 0.0000000 0.0000000 0.0000000 -1.5788859 0.0000000 0.0000000 0.0000000 -2.3580134 7 Sc 4.0309428 0.0000000 0.0000000 0.0000000 4.0309428 0.0000000 0.0000000 0.0000000 3.6144124 8 Sc 4.0309428 0.0000000 0.0000000 0.0000000 4.0309428 0.0000000 0.0000000 0.0000000 3.6144124 ---------------------------------------------------------------------------- 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:03:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:03:20]------------------------- 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: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.087444660000000 2.087444660000000 4.599504750000000 b 2.087444660000000 -2.087444660000000 4.599504750000000 c 2.087444660000000 2.087444660000000 -4.599504750000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 3 O 0.27008724532662 0.27008724532662 0.00000000000000 15.999 4 O 0.02008724532662 0.52008724532662 0.50000000000000 15.999 5 O 0.72991275467338 0.72991275467338 0.00000000000000 15.999 6 O 0.47991275467338 0.97991275467338 0.50000000000000 15.999 7 Sc 0.25000000000000 0.75000000000000 0.50000000000000 44.956 8 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.524667960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.524667960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.199009500000001 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 1 3 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 1 4 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 1 5 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 1 6 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 1 7 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 1 8 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 1 9 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 1 10 Li 0.00000000000000 0.16666666666667 0.25000000000000 6.941 > 10 11 Li 0.33333333333333 0.16666666666667 0.25000000000000 6.941 > 10 12 Li 0.66666666666667 0.16666666666667 0.25000000000000 6.941 > 10 13 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 10 14 Li 0.33333333333333 0.50000000000000 0.25000000000000 6.941 > 10 15 Li 0.66666666666667 0.50000000000000 0.25000000000000 6.941 > 10 16 Li 0.00000000000000 0.83333333333333 0.25000000000000 6.941 > 10 17 Li 0.33333333333333 0.83333333333333 0.25000000000000 6.941 > 10 18 Li 0.66666666666667 0.83333333333333 0.25000000000000 6.941 > 10 19 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 20 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 21 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 22 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 23 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 24 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 25 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 26 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 27 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 28 Li 0.16666666666667 0.00000000000000 0.75000000000000 6.941 > 10 29 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 10 30 Li 0.83333333333333 0.00000000000000 0.75000000000000 6.941 > 10 31 Li 0.16666666666667 0.33333333333333 0.75000000000000 6.941 > 10 32 Li 0.50000000000000 0.33333333333333 0.75000000000000 6.941 > 10 33 Li 0.83333333333333 0.33333333333333 0.75000000000000 6.941 > 10 34 Li 0.16666666666667 0.66666666666667 0.75000000000000 6.941 > 10 35 Li 0.50000000000000 0.66666666666667 0.75000000000000 6.941 > 10 36 Li 0.83333333333333 0.66666666666667 0.75000000000000 6.941 > 10 37 O 0.00000000000000 0.00000000000000 0.27008724532662 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.27008724532662 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.27008724532662 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.27008724532662 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.27008724532662 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.27008724532662 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.27008724532662 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.27008724532662 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.27008724532662 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.02008724532662 15.999 > 46 47 O 0.50000000000000 0.00000000000000 0.02008724532662 15.999 > 46 48 O 0.83333333333333 0.00000000000000 0.02008724532662 15.999 > 46 49 O 0.16666666666667 0.33333333333333 0.02008724532662 15.999 > 46 50 O 0.50000000000000 0.33333333333333 0.02008724532662 15.999 > 46 51 O 0.83333333333333 0.33333333333333 0.02008724532662 15.999 > 46 52 O 0.16666666666667 0.66666666666667 0.02008724532662 15.999 > 46 53 O 0.50000000000000 0.66666666666667 0.02008724532662 15.999 > 46 54 O 0.83333333333333 0.66666666666667 0.02008724532662 15.999 > 46 55 O 0.16666666666667 0.16666666666667 0.22991275467338 15.999 > 55 56 O 0.50000000000000 0.16666666666667 0.22991275467338 15.999 > 55 57 O 0.83333333333333 0.16666666666667 0.22991275467338 15.999 > 55 58 O 0.16666666666667 0.50000000000000 0.22991275467338 15.999 > 55 59 O 0.50000000000000 0.50000000000000 0.22991275467338 15.999 > 55 60 O 0.83333333333333 0.50000000000000 0.22991275467338 15.999 > 55 61 O 0.16666666666667 0.83333333333333 0.22991275467338 15.999 > 55 62 O 0.50000000000000 0.83333333333333 0.22991275467338 15.999 > 55 63 O 0.83333333333333 0.83333333333333 0.22991275467338 15.999 > 55 64 O 0.16666666666667 0.00000000000000 0.47991275467338 15.999 > 64 65 O 0.50000000000000 0.00000000000000 0.47991275467338 15.999 > 64 66 O 0.83333333333333 0.00000000000000 0.47991275467338 15.999 > 64 67 O 0.16666666666667 0.33333333333333 0.47991275467338 15.999 > 64 68 O 0.50000000000000 0.33333333333333 0.47991275467338 15.999 > 64 69 O 0.83333333333333 0.33333333333333 0.47991275467338 15.999 > 64 70 O 0.16666666666667 0.66666666666667 0.47991275467338 15.999 > 64 71 O 0.50000000000000 0.66666666666667 0.47991275467338 15.999 > 64 72 O 0.83333333333333 0.66666666666667 0.47991275467338 15.999 > 64 73 O 0.16666666666667 0.16666666666667 0.77008724532662 15.999 > 37 74 O 0.50000000000000 0.16666666666667 0.77008724532662 15.999 > 37 75 O 0.83333333333333 0.16666666666667 0.77008724532662 15.999 > 37 76 O 0.16666666666667 0.50000000000000 0.77008724532662 15.999 > 37 77 O 0.50000000000000 0.50000000000000 0.77008724532662 15.999 > 37 78 O 0.83333333333333 0.50000000000000 0.77008724532662 15.999 > 37 79 O 0.16666666666667 0.83333333333333 0.77008724532662 15.999 > 37 80 O 0.50000000000000 0.83333333333333 0.77008724532662 15.999 > 37 81 O 0.83333333333333 0.83333333333333 0.77008724532662 15.999 > 37 82 O 0.00000000000000 0.16666666666667 0.52008724532662 15.999 > 46 83 O 0.33333333333333 0.16666666666667 0.52008724532662 15.999 > 46 84 O 0.66666666666667 0.16666666666667 0.52008724532662 15.999 > 46 85 O 0.00000000000000 0.50000000000000 0.52008724532662 15.999 > 46 86 O 0.33333333333333 0.50000000000000 0.52008724532662 15.999 > 46 87 O 0.66666666666667 0.50000000000000 0.52008724532662 15.999 > 46 88 O 0.00000000000000 0.83333333333333 0.52008724532662 15.999 > 46 89 O 0.33333333333333 0.83333333333333 0.52008724532662 15.999 > 46 90 O 0.66666666666667 0.83333333333333 0.52008724532662 15.999 > 46 91 O 0.00000000000000 0.00000000000000 0.72991275467338 15.999 > 55 92 O 0.33333333333333 0.00000000000000 0.72991275467338 15.999 > 55 93 O 0.66666666666667 0.00000000000000 0.72991275467338 15.999 > 55 94 O 0.00000000000000 0.33333333333333 0.72991275467338 15.999 > 55 95 O 0.33333333333333 0.33333333333333 0.72991275467338 15.999 > 55 96 O 0.66666666666667 0.33333333333333 0.72991275467338 15.999 > 55 97 O 0.00000000000000 0.66666666666667 0.72991275467338 15.999 > 55 98 O 0.33333333333333 0.66666666666667 0.72991275467338 15.999 > 55 99 O 0.66666666666667 0.66666666666667 0.72991275467338 15.999 > 55 100 O 0.00000000000000 0.16666666666667 0.97991275467338 15.999 > 64 101 O 0.33333333333333 0.16666666666667 0.97991275467338 15.999 > 64 102 O 0.66666666666667 0.16666666666667 0.97991275467338 15.999 > 64 103 O 0.00000000000000 0.50000000000000 0.97991275467338 15.999 > 64 104 O 0.33333333333333 0.50000000000000 0.97991275467338 15.999 > 64 105 O 0.66666666666667 0.50000000000000 0.97991275467338 15.999 > 64 106 O 0.00000000000000 0.83333333333333 0.97991275467338 15.999 > 64 107 O 0.33333333333333 0.83333333333333 0.97991275467338 15.999 > 64 108 O 0.66666666666667 0.83333333333333 0.97991275467338 15.999 > 64 109 Sc 0.16666666666667 0.00000000000000 0.25000000000000 44.956 > 109 110 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 109 111 Sc 0.83333333333333 0.00000000000000 0.25000000000000 44.956 > 109 112 Sc 0.16666666666667 0.33333333333333 0.25000000000000 44.956 > 109 113 Sc 0.50000000000000 0.33333333333333 0.25000000000000 44.956 > 109 114 Sc 0.83333333333333 0.33333333333333 0.25000000000000 44.956 > 109 115 Sc 0.16666666666667 0.66666666666667 0.25000000000000 44.956 > 109 116 Sc 0.50000000000000 0.66666666666667 0.25000000000000 44.956 > 109 117 Sc 0.83333333333333 0.66666666666667 0.25000000000000 44.956 > 109 118 Sc 0.16666666666667 0.16666666666667 0.00000000000000 44.956 > 118 119 Sc 0.50000000000000 0.16666666666667 0.00000000000000 44.956 > 118 120 Sc 0.83333333333333 0.16666666666667 0.00000000000000 44.956 > 118 121 Sc 0.16666666666667 0.50000000000000 0.00000000000000 44.956 > 118 122 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 118 123 Sc 0.83333333333333 0.50000000000000 0.00000000000000 44.956 > 118 124 Sc 0.16666666666667 0.83333333333333 0.00000000000000 44.956 > 118 125 Sc 0.50000000000000 0.83333333333333 0.00000000000000 44.956 > 118 126 Sc 0.83333333333333 0.83333333333333 0.00000000000000 44.956 > 118 127 Sc 0.00000000000000 0.16666666666667 0.75000000000000 44.956 > 109 128 Sc 0.33333333333333 0.16666666666667 0.75000000000000 44.956 > 109 129 Sc 0.66666666666667 0.16666666666667 0.75000000000000 44.956 > 109 130 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 109 131 Sc 0.33333333333333 0.50000000000000 0.75000000000000 44.956 > 109 132 Sc 0.66666666666667 0.50000000000000 0.75000000000000 44.956 > 109 133 Sc 0.00000000000000 0.83333333333333 0.75000000000000 44.956 > 109 134 Sc 0.33333333333333 0.83333333333333 0.75000000000000 44.956 > 109 135 Sc 0.66666666666667 0.83333333333333 0.75000000000000 44.956 > 109 136 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 118 137 Sc 0.33333333333333 0.00000000000000 0.50000000000000 44.956 > 118 138 Sc 0.66666666666667 0.00000000000000 0.50000000000000 44.956 > 118 139 Sc 0.00000000000000 0.33333333333333 0.50000000000000 44.956 > 118 140 Sc 0.33333333333333 0.33333333333333 0.50000000000000 44.956 > 118 141 Sc 0.66666666666667 0.33333333333333 0.50000000000000 44.956 > 118 142 Sc 0.00000000000000 0.66666666666667 0.50000000000000 44.956 > 118 143 Sc 0.33333333333333 0.66666666666667 0.50000000000000 44.956 > 118 144 Sc 0.66666666666667 0.66666666666667 0.50000000000000 44.956 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3511347 0.0000000 0.0000000 0.0000000 4.3511347 0.0000000 0.0000000 0.0000000 4.2647200 -------------------------- Born effective charges -------------------------- 1 Li 1.0268470 0.0000000 0.0000000 0.0000000 1.0268470 0.0000000 0.0000000 0.0000000 1.1016144 2 Li 1.0268470 0.0000000 0.0000000 0.0000000 1.0268470 0.0000000 0.0000000 0.0000000 1.1016144 3 O -3.4789039 0.0000000 0.0000000 0.0000000 -1.5788859 0.0000000 0.0000000 0.0000000 -2.3580134 4 O -1.5788859 0.0000000 0.0000000 0.0000000 -3.4789039 0.0000000 0.0000000 0.0000000 -2.3580134 5 O -1.5788859 0.0000000 0.0000000 0.0000000 -3.4789039 0.0000000 0.0000000 0.0000000 -2.3580134 6 O -3.4789039 0.0000000 0.0000000 0.0000000 -1.5788859 0.0000000 0.0000000 0.0000000 -2.3580134 7 Sc 4.0309428 0.0000000 0.0000000 0.0000000 4.0309428 0.0000000 0.0000000 0.0000000 3.6144124 8 Sc 4.0309428 0.0000000 0.0000000 0.0000000 4.0309428 0.0000000 0.0000000 0.0000000 3.6144124 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (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: [ 1 12 120 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 5 5 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: 0.96, Number of G-points: 297, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/147) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -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 4.534 ( -0.000 0.000 0.000) 0.000 4.933 ( -0.000 0.000 -0.000) 0.000 6.955 ( 0.000 -0.000 0.000) 0.000 6.955 ( 0.000 0.000 0.000) 0.000 8.522 ( 0.000 0.000 -0.000) 0.000 8.522 ( 0.000 0.000 0.000) 0.000 9.234 ( 0.000 -0.000 -0.000) 0.000 9.234 ( 0.000 0.000 0.000) 0.000 10.826 ( 0.000 0.000 0.000) 0.000 11.066 ( 0.000 0.000 -0.000) 0.000 11.443 ( 0.000 -0.000 0.000) 0.000 11.443 ( 0.000 0.000 0.000) 0.000 11.786 ( 0.000 0.000 -0.000) 0.000 11.786 ( 0.000 -0.000 0.000) 0.000 12.632 ( 0.000 -0.000 0.000) 0.000 13.033 ( -0.000 0.000 0.000) 0.000 13.996 ( 0.000 0.000 0.000) 0.000 13.996 ( 0.000 0.000 -0.000) 0.000 14.982 ( 0.000 -0.000 -0.000) 0.000 15.324 ( 0.000 0.000 0.000) 0.000 15.324 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/147) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 30.790 30.790 0.000) 43.543 1.446 ( 35.813 35.813 0.000) 50.647 2.710 ( 65.880 65.880 0.000) 93.169 4.401 ( -5.392 -5.392 0.000) 7.625 4.951 ( 1.423 1.423 0.000) 2.013 7.128 ( 7.512 7.512 0.000) 10.624 7.365 ( 18.965 18.965 0.000) 26.820 8.455 ( -3.347 -3.347 0.000) 4.734 8.876 ( 16.660 16.660 0.000) 23.561 9.184 ( -2.693 -2.693 0.000) 3.808 10.615 ( -7.576 -7.576 0.000) 10.714 10.671 ( -11.864 -11.864 0.000) 16.778 11.270 ( -2.727 -2.727 0.000) 3.857 11.585 ( -8.002 -8.002 0.000) 11.317 11.733 ( -2.096 -2.096 0.000) 2.964 11.960 ( 18.110 18.110 0.000) 25.612 12.223 ( 18.672 18.672 0.000) 26.406 12.585 ( -17.478 -17.478 0.000) 24.718 12.893 ( 11.515 11.515 0.000) 16.284 13.941 ( -2.634 -2.634 0.000) 3.726 14.935 ( -2.109 -2.109 0.000) 2.982 15.311 ( -0.633 -0.633 0.000) 0.895 15.922 ( 24.994 24.994 0.000) 35.346 22.358 ( -7.020 -7.020 0.000) 9.927 ======================= Grid point 2 (3/147) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 21.943 21.943 0.000) 31.032 2.812 ( 31.157 31.157 0.000) 44.063 4.244 ( -0.242 -0.242 0.000) 0.342 5.109 ( 7.238 7.238 0.000) 10.237 5.171 ( 56.155 56.155 0.000) 79.415 7.435 ( 6.184 6.184 0.000) 8.746 8.245 ( 21.244 21.244 0.000) 30.044 8.267 ( -5.452 -5.452 0.000) 7.710 8.982 ( -8.057 -8.057 0.000) 11.395 9.705 ( 22.643 22.643 0.000) 32.021 10.238 ( -9.642 -9.642 0.000) 13.636 10.346 ( -5.369 -5.369 0.000) 7.593 11.089 ( -7.479 -7.479 0.000) 10.577 11.272 ( -5.274 -5.274 0.000) 7.458 11.718 ( 2.793 2.793 0.000) 3.950 11.931 ( -12.452 -12.452 0.000) 17.610 12.783 ( 22.934 22.934 0.000) 32.434 13.120 ( 25.235 25.235 0.000) 35.688 13.455 ( 15.884 15.884 0.000) 22.464 13.782 ( -5.768 -5.768 0.000) 8.157 14.860 ( -0.594 -0.594 0.000) 0.839 15.274 ( -1.228 -1.228 0.000) 1.737 17.034 ( 28.874 28.874 0.000) 40.834 22.017 ( -9.132 -9.132 0.000) 12.915 ======================= Grid point 3 (4/147) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.041 ( 11.698 11.698 0.000) 16.544 3.630 ( 7.723 7.723 0.000) 10.922 4.684 ( 23.688 23.688 0.000) 33.501 5.532 ( 12.969 12.969 0.000) 18.341 7.063 ( 36.585 36.585 0.000) 51.739 7.454 ( -6.656 -6.656 0.000) 9.414 8.152 ( 1.324 1.324 0.000) 1.872 8.520 ( -14.658 -14.658 0.000) 20.729 8.766 ( 3.318 3.318 0.000) 4.692 9.894 ( -7.890 -7.890 0.000) 11.158 10.212 ( -1.079 -1.079 0.000) 1.526 10.479 ( 13.075 13.075 0.000) 18.490 10.780 ( -5.433 -5.433 0.000) 7.684 11.183 ( 0.294 0.294 0.000) 0.416 11.595 ( 0.291 0.291 0.000) 0.412 12.268 ( 22.472 22.472 0.000) 31.780 13.383 ( -11.061 -11.061 0.000) 15.643 13.777 ( 21.760 21.760 0.000) 30.774 14.108 ( 16.219 16.219 0.000) 22.937 14.167 ( 26.268 26.268 0.000) 37.148 14.982 ( 7.569 7.569 0.000) 10.704 15.216 ( -1.541 -1.541 0.000) 2.179 18.138 ( 25.810 25.810 0.000) 36.501 21.677 ( -7.756 -7.756 0.000) 10.969 ======================= Grid point 4 (5/147) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.376 ( 5.832 5.832 0.000) 8.248 3.749 ( 0.685 0.685 0.000) 0.968 5.721 ( 24.084 24.084 0.000) 34.061 6.018 ( 9.640 9.640 0.000) 13.632 7.037 ( -11.449 -11.449 0.000) 16.191 7.901 ( -14.776 -14.776 0.000) 20.897 7.978 ( 9.978 9.978 0.000) 14.111 8.313 ( 5.696 5.696 0.000) 8.055 8.626 ( -7.691 -7.691 0.000) 10.876 9.584 ( -7.841 -7.841 0.000) 11.088 10.281 ( 4.779 4.779 0.000) 6.759 10.688 ( 0.344 0.344 0.000) 0.486 10.720 ( 0.860 0.860 0.000) 1.216 11.355 ( 9.415 9.415 0.000) 13.315 11.892 ( 10.705 10.705 0.000) 15.139 12.763 ( -18.279 -18.279 0.000) 25.851 13.371 ( 29.563 29.563 0.000) 41.809 14.507 ( 12.544 12.544 0.000) 17.740 14.701 ( 12.804 12.804 0.000) 18.108 15.018 ( 6.782 6.782 0.000) 9.592 15.287 ( 13.904 13.904 0.000) 19.664 15.486 ( 16.445 16.445 0.000) 23.257 19.071 ( 20.898 20.898 0.000) 29.554 21.374 ( -8.013 -8.013 0.000) 11.332 ======================= Grid point 5 (6/147) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.550 ( 3.283 3.283 0.000) 4.642 3.735 ( -1.255 -1.255 0.000) 1.775 6.205 ( -0.054 -0.054 0.000) 0.077 6.269 ( -0.406 -0.406 0.000) 0.575 6.874 ( 7.559 7.559 0.000) 10.691 7.458 ( -7.076 -7.076 0.000) 10.007 8.104 ( -0.297 -0.297 0.000) 0.420 8.309 ( -6.975 -6.975 0.000) 9.865 8.585 ( 7.905 7.905 0.000) 11.179 9.263 ( -8.238 -8.238 0.000) 11.650 10.611 ( 11.844 11.844 0.000) 16.750 10.679 ( -0.112 -0.112 0.000) 0.159 10.726 ( -0.626 -0.626 0.000) 0.885 11.847 ( 12.552 12.552 0.000) 17.751 11.984 ( -20.086 -20.086 0.000) 28.406 12.219 ( 4.489 4.489 0.000) 6.348 14.430 ( 21.797 21.797 0.000) 30.826 14.832 ( 4.869 4.869 0.000) 6.886 15.017 ( -1.414 -1.414 0.000) 2.000 15.072 ( 4.941 4.941 0.000) 6.987 15.960 ( 13.750 13.750 0.000) 19.445 16.081 ( 11.081 11.081 0.000) 15.670 19.825 ( 17.237 17.237 0.000) 24.377 20.993 ( -11.381 -11.381 0.000) 16.095 ======================= Grid point 6 (7/147) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.660 ( -2.362 -2.362 0.000) 3.340 3.660 ( 2.362 2.362 0.000) 3.340 6.172 ( -0.600 -0.600 0.000) 0.849 6.172 ( 0.600 0.600 0.000) 0.849 7.221 ( -6.776 -6.776 0.000) 9.582 7.221 ( 6.776 6.776 0.000) 9.582 8.122 ( -2.220 -2.220 0.000) 3.139 8.122 ( 2.220 2.220 0.000) 3.140 8.924 ( -8.717 -8.717 0.000) 12.328 8.924 ( 8.717 8.717 0.000) 12.328 10.693 ( -0.763 -0.763 0.000) 1.079 10.693 ( 0.763 0.763 0.000) 1.079 11.213 ( -17.855 -17.855 0.000) 25.251 11.213 ( 17.855 17.855 0.000) 25.251 12.212 ( -4.923 -4.923 0.000) 6.963 12.212 ( 4.923 4.923 0.000) 6.963 14.956 ( -1.904 -1.904 0.000) 2.693 14.956 ( 1.904 1.904 0.000) 2.693 15.028 ( -7.796 -7.796 0.000) 11.025 15.028 ( 7.796 7.796 0.000) 11.025 16.277 ( -1.635 -1.635 0.000) 2.312 16.277 ( 1.635 1.635 0.000) 2.312 20.465 ( -14.832 -14.832 0.000) 20.976 20.465 ( 14.832 14.832 0.000) 20.976 ======================= Grid point 13 (8/147) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.228 ( 0.000 10.593 -16.478) 19.589 4.545 ( -0.000 -2.596 5.117) 5.738 4.938 ( -0.000 18.438 9.769) 20.866 5.507 ( -0.000 10.634 25.261) 27.408 7.639 ( 0.000 2.353 -6.170) 6.603 7.857 ( 0.000 15.564 5.318) 16.448 8.494 ( 0.000 8.767 -10.004) 13.302 8.655 ( 0.000 -0.848 -5.723) 5.786 9.181 ( 0.000 7.233 -3.596) 8.078 9.429 ( -0.000 0.510 3.182) 3.223 9.699 ( 0.000 3.017 -0.523) 3.062 10.591 ( 0.000 -4.514 -13.031) 13.791 11.225 ( 0.000 -0.531 -1.514) 1.604 11.485 ( -0.000 5.063 9.051) 10.371 11.563 ( 0.000 6.546 2.256) 6.924 11.993 ( -0.000 1.416 0.659) 1.562 12.788 ( -0.000 3.471 2.719) 4.409 13.181 ( 0.000 19.778 -18.436) 27.038 13.210 ( 0.000 -4.893 -2.269) 5.393 13.586 ( -0.000 -18.027 5.980) 18.993 15.022 ( -0.000 -3.879 2.378) 4.550 15.588 ( 0.000 15.834 3.186) 16.152 18.872 ( -0.000 23.180 10.115) 25.291 20.635 ( 0.000 -14.977 -9.980) 17.997 ======================= Grid point 14 (9/147) ======================= q-point: ( 0.41 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.379 ( 9.163 -5.563 -3.128) 11.167 4.408 ( -6.157 -0.683 4.027) 7.388 5.345 ( 12.289 5.123 10.950) 17.238 5.765 ( 4.414 10.516 -3.792) 12.018 7.576 ( -6.865 -3.512 -1.542) 7.864 7.962 ( 0.261 -3.681 1.405) 3.948 8.357 ( -21.476 0.489 -0.579) 21.489 8.427 ( -13.327 -0.453 -5.002) 14.242 9.338 ( 2.949 0.903 1.440) 3.404 9.546 ( 6.250 1.692 0.130) 6.476 9.814 ( 7.945 -2.751 -3.181) 8.990 10.602 ( 9.450 -3.701 -3.292) 10.669 11.054 ( -7.655 1.069 -2.960) 8.276 11.479 ( -16.159 -0.344 7.131) 17.666 11.824 ( 12.425 7.139 1.735) 14.434 11.950 ( 3.941 -3.665 -6.416) 8.375 13.022 ( 12.331 -0.194 1.155) 12.386 13.222 ( 9.860 -7.342 16.717) 20.750 13.428 ( 20.348 -7.730 -0.731) 21.779 13.663 ( 16.929 7.531 -12.498) 22.350 14.998 ( 0.301 1.203 -0.228) 1.261 15.819 ( 4.342 1.575 -0.043) 4.619 19.263 ( 7.044 6.626 1.898) 9.856 20.435 ( 3.682 -6.370 -1.567) 7.523 ======================= Grid point 15 (10/147) ======================= q-point: (-0.59 -0.01 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.385 ( 13.985 -15.786 13.336) 24.952 4.293 ( -2.496 -2.557 0.258) 3.582 5.615 ( 12.949 -3.074 5.226) 14.299 5.983 ( 4.459 -0.478 -27.921) 28.279 7.274 ( -14.687 -1.157 4.450) 15.390 7.774 ( -26.757 -3.808 -2.150) 27.112 7.862 ( 5.064 -7.379 10.275) 13.626 8.375 ( 2.805 2.707 -3.985) 5.574 9.201 ( -8.539 -6.725 1.648) 10.994 9.571 ( -3.937 -1.820 -3.805) 5.770 9.918 ( 7.917 -4.459 0.171) 9.088 10.751 ( 13.483 -4.665 10.579) 17.762 11.057 ( -0.602 0.394 -7.844) 7.877 11.138 ( -5.725 -2.452 1.566) 6.421 11.839 ( 0.538 -11.788 -5.957) 13.219 12.216 ( 12.720 4.237 4.149) 14.034 13.084 ( 15.445 -11.053 6.944) 20.222 13.581 ( 24.797 -1.312 4.585) 25.252 13.823 ( 28.369 -11.507 4.704) 30.973 14.120 ( 20.717 3.712 -5.493) 21.752 15.062 ( -0.438 4.206 -0.573) 4.267 15.795 ( 5.913 -13.968 -3.200) 15.502 19.355 ( 11.333 -14.432 -9.968) 20.883 20.571 ( 7.322 6.605 10.216) 14.199 ======================= Grid point 16 (11/147) ======================= q-point: (-0.59 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.350 ( 17.639 -18.774 23.060) 34.574 4.207 ( 0.115 -3.003 -2.329) 3.802 5.720 ( 14.320 -13.383 -0.817) 19.617 5.982 ( 3.318 -3.956 -37.025) 37.383 7.036 ( -12.487 5.978 7.745) 15.863 7.299 ( -17.797 3.604 -3.110) 18.423 7.925 ( 12.344 -7.069 12.952) 19.238 8.566 ( 7.154 5.290 -3.562) 9.584 8.856 ( -8.991 -7.772 0.434) 11.892 9.415 ( -8.292 1.388 2.890) 8.890 9.920 ( 4.727 -6.127 -2.043) 8.003 10.884 ( 12.705 -11.832 11.827) 21.007 11.022 ( 2.828 4.712 2.622) 6.089 11.163 ( 9.978 -11.303 -7.671) 16.916 11.594 ( -2.626 -6.638 -6.917) 9.940 12.456 ( 7.352 -1.074 5.497) 9.242 13.217 ( 19.931 -14.104 9.529) 26.210 13.930 ( 17.638 -10.510 -11.806) 23.684 14.003 ( 29.263 -23.817 13.271) 39.996 14.655 ( 20.268 4.919 1.434) 20.906 15.068 ( -3.861 -2.121 -0.819) 4.481 15.570 ( 7.501 -17.748 -4.069) 19.693 19.262 ( 15.694 -19.270 -15.819) 29.460 20.825 ( 5.614 2.498 16.486) 17.594 ======================= Grid point 21 (12/147) ======================= q-point: ( 0.41 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.032 ( -21.806 15.107 -20.355) 33.437 4.198 ( -16.769 -12.465 9.054) 22.772 4.925 ( -7.354 15.031 18.966) 25.293 5.315 ( -10.118 2.363 27.365) 29.271 7.369 ( -29.731 7.560 8.102) 31.729 7.634 ( -11.662 8.605 -4.822) 15.274 8.079 ( -10.893 -17.817 -6.791) 21.959 8.475 ( 3.399 -13.925 -14.317) 20.259 9.079 ( -9.628 2.511 -1.459) 10.057 9.471 ( -0.625 4.135 -0.668) 4.235 9.761 ( -4.653 11.711 -5.781) 13.864 10.670 ( -5.909 4.671 -12.797) 14.850 11.046 ( 3.652 -10.748 1.658) 11.472 11.452 ( -0.608 -3.185 -0.545) 3.288 11.506 ( -4.312 -3.946 12.919) 14.180 11.833 ( -8.219 5.788 -3.337) 10.592 12.827 ( -7.111 8.810 -5.806) 12.724 13.047 ( -20.925 27.630 -12.655) 36.897 13.427 ( 5.928 7.624 -2.736) 10.038 13.962 ( 10.108 8.394 1.806) 13.262 15.136 ( 6.473 0.168 3.662) 7.440 15.247 ( -19.398 2.584 6.059) 20.486 18.401 ( -30.775 8.189 14.239) 34.885 20.953 ( 11.023 4.064 -17.129) 20.771 ======================= Grid point 22 (13/147) ======================= q-point: ( 0.41 -0.01 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.024 ( -22.973 28.131 -24.060) 43.566 3.640 ( -21.898 0.194 21.828) 30.919 4.961 ( -0.015 -2.535 42.988) 43.062 5.284 ( -9.733 12.494 -1.038) 15.872 7.041 ( -40.542 31.564 18.380) 54.569 7.509 ( -7.996 -1.649 -4.158) 9.162 7.715 ( -0.057 -3.923 -20.913) 21.278 8.301 ( 0.222 -5.771 0.298) 5.783 8.918 ( -5.438 -0.696 -2.484) 6.019 9.588 ( 2.041 4.705 -7.105) 8.763 9.855 ( -4.333 5.185 -10.979) 12.891 10.526 ( -16.269 8.561 -7.956) 20.032 10.955 ( 2.986 -7.609 0.570) 8.194 11.344 ( 7.809 -7.172 2.498) 10.894 11.408 ( 0.410 -3.718 -0.012) 3.741 11.880 ( -14.489 16.725 3.359) 22.381 12.884 ( -12.958 16.010 -12.864) 24.283 13.200 ( -21.059 26.041 -5.675) 33.968 13.639 ( 4.608 1.500 -1.018) 4.951 14.260 ( -9.576 18.546 1.527) 20.928 14.987 ( -4.755 -2.540 5.431) 7.652 15.241 ( 2.810 0.077 2.781) 3.954 18.048 ( -29.834 19.328 16.513) 39.196 21.176 ( 0.997 5.170 -23.204) 23.794 ======================= Grid point 25 (14/147) ======================= q-point: (-0.18 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( -0.000 -43.234 8.058) 43.979 2.463 ( 0.000 -46.277 -21.829) 51.167 3.678 ( 0.000 -50.254 -34.345) 60.869 4.820 ( 0.000 21.772 -26.081) 33.974 5.199 ( 0.000 -21.000 -11.446) 23.917 7.228 ( -0.000 -14.061 6.151) 15.347 7.594 ( -0.000 -24.769 2.683) 24.914 8.642 ( -0.000 -8.244 3.872) 9.108 8.887 ( -0.000 -14.428 4.343) 15.067 9.288 ( 0.000 -1.244 -2.536) 2.825 9.993 ( -0.000 4.982 26.324) 26.791 10.493 ( -0.000 2.161 5.799) 6.188 11.353 ( -0.000 1.146 4.264) 4.415 11.377 ( 0.000 13.381 -9.282) 16.285 11.855 ( 0.000 -0.738 -3.683) 3.756 11.884 ( -0.000 -9.073 23.334) 25.036 12.231 ( -0.000 1.296 6.238) 6.371 12.520 ( -0.000 -4.929 -1.248) 5.084 13.483 ( 0.000 -16.607 -17.764) 24.318 13.768 ( -0.000 6.803 6.278) 9.257 14.892 ( 0.000 8.070 -6.716) 10.499 15.285 ( 0.000 5.232 -5.403) 7.521 16.525 ( -0.000 -39.665 -11.201) 41.216 21.654 ( -0.000 -7.097 40.586) 41.201 ======================= Grid point 26 (15/147) ======================= q-point: (-0.18 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 29.692 -29.692 -8.060) 42.757 1.716 ( 23.746 -23.746 -32.564) 46.778 3.110 ( 55.545 -55.545 -34.656) 85.858 4.995 ( 0.959 -0.959 -3.398) 3.659 5.212 ( -30.909 30.909 -43.595) 61.735 7.119 ( 7.132 -7.132 1.371) 10.178 7.289 ( 18.221 -18.221 6.897) 26.676 8.463 ( -3.106 3.106 -0.431) 4.414 8.767 ( 11.850 -11.850 8.269) 18.687 9.256 ( 1.078 -1.078 -4.912) 5.143 10.045 ( 11.467 -11.467 31.935) 35.816 10.549 ( -8.333 8.333 12.692) 17.320 11.312 ( -4.033 4.033 2.199) 6.113 11.586 ( 3.338 -3.338 11.487) 12.419 11.635 ( -10.806 10.806 -4.725) 15.995 11.937 ( 5.972 -5.972 1.250) 8.538 12.318 ( 2.742 -2.742 -3.083) 4.953 12.513 ( -9.135 9.135 5.945) 14.221 13.292 ( 4.110 -4.110 -24.537) 25.216 13.878 ( -1.699 1.699 5.527) 6.027 15.058 ( -4.644 4.644 -9.776) 11.777 15.306 ( -1.098 1.098 -0.570) 1.655 16.075 ( 24.297 -24.297 -13.752) 37.012 21.446 ( 24.131 -24.131 58.631) 67.840 ======================= Grid point 28 (16/147) ======================= q-point: (-0.18 -0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.905 ( 32.453 8.402 8.622) 34.614 3.321 ( 42.155 3.085 -12.804) 44.165 4.279 ( -1.148 -1.907 -20.756) 20.875 4.813 ( 5.798 23.076 -11.237) 26.313 6.118 ( 53.651 13.594 -16.348) 57.711 7.565 ( 12.877 4.074 4.152) 14.130 8.025 ( 9.054 -1.786 5.344) 10.664 8.674 ( 13.008 -11.798 5.089) 18.284 9.046 ( 1.223 -7.665 6.881) 10.373 9.537 ( 6.964 16.698 4.117) 18.555 9.904 ( -7.655 7.388 11.025) 15.321 10.539 ( 9.851 -2.716 -4.156) 11.031 11.183 ( -7.683 -6.689 0.884) 10.225 11.243 ( -0.121 -3.005 -5.246) 6.047 11.682 ( -11.376 -6.193 8.855) 15.690 11.780 ( 6.033 -1.724 5.728) 8.496 12.732 ( 9.504 15.222 -1.887) 18.044 12.896 ( 23.375 19.248 15.657) 34.088 13.647 ( -8.437 2.316 2.774) 9.178 13.867 ( 11.965 6.584 -10.563) 17.265 14.841 ( 2.855 3.210 -5.302) 6.824 15.186 ( -5.452 1.506 -2.595) 6.223 17.439 ( 37.342 11.442 -9.741) 40.252 21.587 ( -12.224 1.395 19.158) 22.768 ======================= Grid point 29 (17/147) ======================= q-point: (-0.18 -0.02 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.391 ( 12.705 0.061 -8.150) 15.095 4.129 ( 2.885 -3.802 -31.055) 31.420 4.421 ( 32.413 20.281 22.403) 44.315 5.485 ( 14.337 20.782 -4.056) 25.571 7.354 ( 25.059 14.919 -12.082) 31.567 7.724 ( 6.836 -15.941 -0.838) 17.365 7.968 ( -1.875 7.441 5.114) 9.222 8.461 ( -2.145 -18.780 14.272) 23.685 9.006 ( 4.943 -5.999 -3.309) 8.448 9.685 ( -4.610 1.784 8.767) 10.064 10.130 ( 3.737 7.121 6.473) 10.323 10.714 ( 6.691 -1.367 -10.651) 12.652 10.877 ( -2.049 -6.992 -3.204) 7.959 11.190 ( -0.931 0.285 1.223) 1.563 11.529 ( 4.980 0.301 4.945) 7.024 12.209 ( 16.796 20.475 3.618) 26.729 13.259 ( -1.901 17.903 -1.098) 18.037 13.469 ( -4.858 5.386 0.464) 7.268 13.812 ( 19.167 23.020 10.144) 31.626 14.235 ( -0.091 22.750 -3.587) 23.031 15.120 ( -4.660 2.866 -0.848) 5.536 15.214 ( 23.302 4.270 -3.180) 23.902 18.396 ( 30.595 15.334 -7.692) 35.076 21.329 ( -17.069 3.553 9.081) 19.659 ======================= Grid point 30 (18/147) ======================= q-point: (-0.18 -0.02 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.558 ( 2.330 3.298 -11.831) 12.502 4.059 ( -0.950 -2.826 -22.238) 22.437 5.476 ( 25.769 22.409 19.800) 39.475 6.116 ( 15.513 9.744 -0.201) 18.320 7.129 ( -8.123 -20.649 4.077) 22.561 7.622 ( -9.315 -12.219 8.150) 17.393 8.132 ( -1.345 4.608 -1.630) 5.070 8.275 ( 2.629 2.738 -1.566) 4.106 8.883 ( 2.084 -12.155 -5.621) 13.553 9.562 ( -2.424 -8.540 6.278) 10.872 10.222 ( 3.045 0.188 8.819) 9.332 10.713 ( -1.472 1.679 -6.343) 6.725 10.850 ( 1.292 2.674 -10.650) 11.057 11.406 ( 9.372 9.491 0.768) 13.360 11.815 ( 10.379 8.968 3.047) 14.051 12.604 ( -14.880 -3.831 4.265) 15.946 13.441 ( 14.360 25.135 -13.889) 32.107 14.000 ( 0.009 30.298 10.431) 32.043 14.405 ( 2.280 18.342 -0.377) 18.487 14.864 ( 5.127 24.703 4.934) 25.707 15.104 ( -3.331 7.993 0.099) 8.660 15.800 ( 21.177 5.781 -1.861) 22.030 19.242 ( 23.674 14.610 -5.160) 28.293 21.065 ( -17.697 4.523 4.708) 18.863 ======================= Grid point 31 (19/147) ======================= q-point: (-0.18 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.646 ( -3.258 6.715 -13.849) 15.733 3.979 ( -2.350 -1.760 -21.233) 21.435 6.249 ( 13.880 10.777 15.460) 23.406 6.392 ( 8.767 -5.938 1.523) 10.697 6.633 ( -6.048 -9.566 11.063) 15.826 7.214 ( -4.422 -9.747 16.862) 19.972 8.101 ( -7.796 5.407 -7.769) 12.263 8.380 ( -0.056 0.770 -5.773) 5.825 8.731 ( 4.767 -4.875 -3.064) 7.475 9.267 ( -4.318 -12.425 5.238) 14.159 10.320 ( -0.208 5.153 10.760) 11.932 10.739 ( 4.346 -0.458 0.121) 4.372 11.010 ( 2.262 8.555 -18.998) 20.958 11.826 ( 7.475 12.072 2.104) 14.354 12.001 ( -19.189 -10.771 -5.458) 22.672 12.158 ( 4.009 4.493 -0.988) 6.102 14.196 ( -1.718 27.269 2.411) 27.429 14.583 ( 1.205 25.587 -0.196) 25.617 14.732 ( 0.658 12.209 -0.171) 12.228 15.006 ( -1.125 0.587 -1.063) 1.655 15.531 ( -6.759 28.669 6.307) 30.123 16.185 ( 4.465 5.785 -1.841) 7.536 19.902 ( 14.545 12.693 -1.027) 19.332 20.795 ( -14.154 0.331 0.737) 14.177 ======================= Grid point 32 (20/147) ======================= q-point: ( 0.82 -0.02 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.687 ( -7.180 7.180 -14.788) 17.939 3.926 ( -0.126 0.126 -20.859) 20.860 6.329 ( 7.028 -7.028 1.283) 10.021 6.351 ( 7.282 -7.282 0.126) 10.300 6.701 ( -5.350 5.350 24.399) 25.545 7.051 ( 4.172 -4.172 25.066) 25.751 8.091 ( -6.211 6.211 -11.970) 14.847 8.339 ( 1.164 -1.164 -10.612) 10.738 8.861 ( 0.724 -0.724 6.134) 6.219 8.994 ( 4.137 -4.137 0.667) 5.888 10.369 ( -4.911 4.911 10.625) 12.694 10.801 ( 4.304 -4.304 1.851) 6.362 11.301 ( -5.349 5.349 -16.762) 18.389 11.466 ( -0.437 0.437 -12.498) 12.513 12.047 ( -5.787 5.787 5.320) 9.761 12.257 ( 0.938 -0.938 -3.867) 4.088 14.436 ( -18.620 18.620 8.716) 27.737 14.809 ( -7.305 7.305 -0.081) 10.331 14.942 ( -1.462 1.462 -1.575) 2.599 15.008 ( -6.099 6.099 -8.142) 11.861 15.779 ( -16.416 16.416 12.546) 26.389 16.251 ( -8.098 8.098 -5.835) 12.853 20.246 ( -6.904 6.904 7.665) 12.413 20.585 ( 1.583 -1.583 -7.603) 7.926 ======================= Grid point 37 (21/147) ======================= q-point: ( 0.22 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 0.000 38.886 -18.966) 43.265 3.361 ( -0.000 42.805 15.184) 45.419 4.231 ( -0.000 9.977 31.194) 32.751 4.583 ( -0.000 -3.228 12.789) 13.190 5.996 ( 0.000 51.791 13.556) 53.536 7.504 ( 0.000 12.536 -6.057) 13.923 8.060 ( 0.000 20.532 -2.455) 20.678 8.843 ( 0.000 11.583 -3.955) 12.240 9.133 ( 0.000 8.322 -13.429) 15.798 9.313 ( -0.000 1.165 2.998) 3.216 9.818 ( 0.000 -9.095 -14.425) 17.053 10.562 ( 0.000 8.797 2.179) 9.063 11.195 ( -0.000 -5.765 7.569) 9.514 11.326 ( 0.000 -1.565 -3.252) 3.609 11.733 ( 0.000 -12.676 -13.457) 18.487 11.880 ( -0.000 1.817 2.529) 3.114 12.520 ( 0.000 15.913 -6.831) 17.317 12.711 ( 0.000 15.960 -9.489) 18.567 13.609 ( 0.000 -9.000 -4.888) 10.242 13.809 ( -0.000 11.120 10.092) 15.017 14.803 ( -0.000 2.487 6.733) 7.177 15.168 ( -0.000 -6.234 4.402) 7.632 17.323 ( 0.000 39.256 9.818) 40.465 21.570 ( 0.000 -12.392 -20.966) 24.354 ======================= Grid point 38 (22/147) ======================= q-point: ( 0.22 -0.03 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.421 ( -1.756 17.863 -10.692) 20.892 4.112 ( 3.302 35.453 14.927) 38.609 4.256 ( -2.696 0.366 8.806) 9.217 5.008 ( 24.873 14.019 10.843) 30.541 7.082 ( 9.616 40.095 13.668) 43.439 7.772 ( 6.440 6.717 -5.155) 10.638 8.152 ( -18.803 5.479 -1.260) 19.625 8.840 ( -18.016 1.137 -14.882) 23.396 9.098 ( -3.653 5.385 -0.007) 6.507 9.570 ( 10.681 -2.145 -8.817) 14.015 9.863 ( 14.850 2.503 -2.410) 15.251 10.789 ( -2.960 13.629 5.634) 15.042 11.023 ( -6.892 -8.173 -1.526) 10.800 11.265 ( -4.588 1.054 6.501) 8.026 11.540 ( -1.638 -1.443 -6.922) 7.257 11.932 ( 5.807 8.713 -4.762) 11.503 12.855 ( 16.367 3.057 2.630) 16.857 13.363 ( 19.412 21.257 -15.154) 32.532 13.455 ( 1.722 -10.295 -0.205) 10.440 13.892 ( 10.830 -7.642 4.619) 14.037 15.063 ( 2.126 -0.906 2.469) 3.382 15.130 ( 4.061 17.970 4.673) 19.006 18.151 ( 8.666 33.535 8.264) 35.609 21.262 ( 2.673 -19.373 -10.538) 22.215 ======================= Grid point 39 (23/147) ======================= q-point: ( 0.22 -0.03 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.536 ( -1.405 1.850 4.474) 5.041 4.132 ( -4.294 -1.162 21.820) 22.269 5.057 ( 18.420 29.028 -14.815) 37.435 5.808 ( 20.694 17.034 3.549) 27.037 7.514 ( -14.095 -4.714 -2.515) 15.073 7.825 ( -9.241 1.578 10.175) 13.835 8.023 ( 3.147 5.031 -4.007) 7.160 8.406 ( -14.965 -2.600 -11.732) 19.193 9.096 ( -8.578 3.809 4.962) 10.617 9.650 ( 0.640 1.081 -6.304) 6.428 10.178 ( 7.187 0.239 -7.199) 10.175 10.711 ( -4.011 -3.614 4.217) 6.850 10.907 ( -7.862 2.304 12.239) 14.728 11.230 ( 6.262 4.910 -8.140) 11.383 11.691 ( 4.188 9.841 0.689) 10.717 12.449 ( 18.110 3.154 -9.643) 20.758 13.129 ( 8.104 -4.562 16.673) 19.091 13.438 ( 22.624 -1.555 -5.147) 23.254 13.989 ( 22.091 -1.176 -0.742) 22.134 14.286 ( 28.692 5.608 -7.071) 30.079 15.035 ( 2.256 -3.115 0.268) 3.856 15.681 ( 6.083 20.249 1.848) 21.224 18.966 ( 12.563 26.025 5.883) 29.491 20.951 ( 5.975 -19.885 -5.443) 21.464 ======================= Grid point 40 (24/147) ======================= q-point: ( 0.22 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.527 ( 4.780 -5.501 9.274) 11.795 4.022 ( -2.747 -2.715 21.898) 22.236 5.920 ( 19.129 18.216 -20.108) 33.198 6.402 ( 6.677 11.664 -4.172) 14.072 6.958 ( -19.818 -7.867 -4.023) 21.698 7.461 ( -14.932 -6.740 -0.193) 16.384 8.017 ( 1.742 -8.227 -2.489) 8.770 8.340 ( 1.564 3.528 1.898) 4.301 8.917 ( -11.893 1.141 6.311) 13.512 9.525 ( -12.427 -1.916 -5.623) 13.774 10.238 ( 3.581 -1.710 -9.983) 10.743 10.729 ( 2.308 3.442 5.090) 6.564 10.850 ( 5.081 -1.662 13.157) 14.201 11.576 ( 12.780 6.010 -5.599) 15.191 11.996 ( 5.596 7.237 1.367) 9.250 12.240 ( -7.004 -18.494 2.353) 19.916 13.626 ( 28.526 -0.120 1.412) 28.561 13.987 ( 31.816 0.885 2.640) 31.937 14.406 ( 20.710 -1.123 0.101) 20.740 14.876 ( 25.391 -5.228 -4.723) 26.351 15.044 ( 5.870 -1.548 -1.101) 6.170 16.069 ( 6.054 4.557 -0.330) 7.584 19.649 ( 12.740 15.721 1.796) 20.315 20.718 ( 6.335 -15.363 -1.249) 16.665 ======================= Grid point 41 (25/147) ======================= q-point: (-0.78 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.519 ( 9.098 -9.167 11.300) 17.161 3.931 ( -0.666 -2.271 22.253) 22.379 6.458 ( -1.422 7.711 -8.488) 11.555 6.488 ( 5.970 -7.592 -20.768) 22.904 6.590 ( -10.630 9.399 -0.999) 14.225 7.183 ( -8.433 0.784 -17.071) 19.057 7.945 ( 7.893 -7.397 10.631) 15.167 8.384 ( -2.657 0.498 10.077) 10.433 8.836 ( -0.395 5.590 -2.684) 6.213 9.189 ( -12.879 -3.152 -2.276) 13.452 10.269 ( 4.908 -4.101 -11.097) 12.808 10.842 ( 0.051 3.283 1.884) 3.786 11.050 ( 14.068 2.471 15.423) 21.021 11.616 ( -8.009 -17.862 7.754) 21.055 11.884 ( 8.714 -1.312 -8.566) 12.290 12.249 ( 1.850 4.334 6.751) 8.233 13.987 ( 25.543 -16.580 -7.725) 31.417 14.526 ( 22.697 -8.848 9.224) 26.048 14.733 ( 15.842 -2.432 2.681) 16.250 14.944 ( 2.182 -6.642 3.139) 7.664 15.368 ( 23.907 -5.981 -14.132) 28.409 16.083 ( 6.910 -13.655 3.124) 15.619 20.041 ( 11.599 -1.803 -8.393) 14.430 20.607 ( 1.666 -3.833 8.448) 9.425 ======================= Grid point 47 (26/147) ======================= q-point: ( 0.22 -0.03 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( -35.720 22.212 -1.857) 42.104 2.458 ( -43.235 5.503 19.577) 47.779 4.110 ( -30.605 28.994 25.813) 49.433 4.791 ( 7.508 5.290 24.260) 25.941 5.199 ( -27.298 1.027 11.107) 29.489 7.307 ( -11.928 5.619 -3.041) 13.532 7.722 ( -21.141 13.661 -7.285) 26.203 8.472 ( -5.066 -11.191 -0.099) 12.285 8.978 ( -7.023 0.990 -10.693) 12.832 9.351 ( -8.780 10.547 4.764) 14.526 10.086 ( 7.121 6.514 -21.492) 23.559 10.437 ( 0.201 -5.572 -4.417) 7.113 11.250 ( 2.084 -8.316 -0.916) 8.622 11.383 ( 11.443 -1.794 4.027) 12.262 11.669 ( -4.571 -5.129 -6.847) 9.699 11.938 ( 9.951 -4.868 -13.104) 17.159 12.446 ( -13.507 18.296 -3.278) 22.977 12.557 ( -11.828 6.612 -1.127) 13.597 13.523 ( -17.060 5.935 16.785) 24.657 13.799 ( 5.747 1.023 -4.175) 7.177 14.920 ( 7.450 1.424 6.139) 9.758 15.276 ( 3.098 -0.574 1.905) 3.682 16.695 ( -35.902 16.543 11.472) 41.161 21.704 ( -1.970 3.483 -34.977) 35.205 ======================= Grid point 49 (27/147) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.873 ( -0.000 -24.017 21.633) 32.323 4.457 ( 0.000 -29.229 -16.889) 33.757 4.614 ( 0.000 4.558 -1.477) 4.791 5.319 ( 0.000 -8.036 -40.763) 41.548 7.290 ( -0.000 -40.194 -13.183) 42.301 7.535 ( -0.000 -8.153 8.985) 12.133 8.286 ( -0.000 -13.167 11.741) 17.641 8.693 ( -0.000 3.028 14.760) 15.067 8.979 ( -0.000 -12.019 5.270) 13.124 9.417 ( 0.000 -1.004 -3.956) 4.081 9.630 ( -0.000 -3.433 3.014) 4.569 10.622 ( -0.000 -3.303 13.913) 14.300 11.233 ( -0.000 0.301 3.147) 3.161 11.374 ( 0.000 -4.424 -8.195) 9.313 11.484 ( 0.000 -0.295 -5.817) 5.824 11.966 ( 0.000 -1.137 -2.409) 2.664 12.656 ( -0.000 -15.750 9.772) 18.535 12.767 ( -0.000 -14.362 11.661) 18.500 13.329 ( -0.000 6.766 5.294) 8.591 13.888 ( 0.000 10.681 -2.382) 10.944 15.136 ( 0.000 7.151 -4.617) 8.512 15.217 ( 0.000 -18.447 -6.755) 19.645 18.318 ( 0.000 -31.755 -14.428) 34.879 20.910 ( -0.000 10.890 17.772) 20.843 ======================= Grid point 50 (28/147) ======================= q-point: (-0.37 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 19.144 -26.395 18.863) 37.670 3.707 ( -6.123 -30.584 -22.721) 38.590 4.898 ( 12.277 3.208 -4.215) 13.371 5.152 ( -2.296 -5.606 -41.332) 41.773 6.514 ( 18.580 -51.238 -17.733) 57.315 7.418 ( 8.092 -11.736 9.133) 16.930 7.843 ( -8.090 -13.537 11.373) 19.444 8.509 ( -12.792 -0.987 9.275) 15.832 8.885 ( 4.369 -8.861 6.636) 11.901 9.468 ( 6.376 -0.427 2.229) 6.768 9.677 ( 9.443 -3.009 8.125) 12.815 10.454 ( 1.049 -14.341 12.733) 19.207 11.132 ( -8.640 3.617 2.452) 9.683 11.397 ( 1.585 0.166 -5.867) 6.080 11.588 ( -5.286 8.141 -3.876) 10.452 11.663 ( -4.137 -8.008 5.017) 10.315 12.602 ( 17.781 -16.008 10.826) 26.261 12.716 ( 15.740 -10.204 3.537) 19.088 13.552 ( 6.475 6.197 5.713) 10.628 14.001 ( 7.306 -7.292 -1.192) 10.391 14.997 ( 0.808 -3.012 -8.489) 9.043 15.265 ( -1.943 5.885 -4.519) 7.670 17.738 ( 11.074 -34.968 -17.326) 40.566 21.064 ( 5.012 -0.908 27.118) 27.592 ======================= Grid point 51 (29/147) ======================= q-point: (-0.37 -0.03 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 25.392 -25.392 19.589) 40.905 3.240 ( 15.886 -15.886 -32.561) 39.560 5.025 ( -5.116 5.116 -42.169) 42.785 5.134 ( 6.113 -6.113 3.995) 9.524 6.141 ( 44.434 -44.434 -23.905) 67.232 7.363 ( 6.894 -6.894 3.786) 10.458 7.650 ( 7.655 -7.655 21.365) 23.951 8.327 ( -3.848 3.848 -2.053) 5.817 8.819 ( 4.516 -4.516 6.407) 9.046 9.555 ( 5.340 -5.340 4.026) 8.558 9.797 ( 3.778 -3.778 16.365) 17.215 10.240 ( 9.569 -9.569 12.048) 18.118 11.046 ( -6.145 6.145 1.367) 8.798 11.427 ( -4.579 4.579 -7.156) 9.651 11.520 ( -2.397 2.397 8.603) 9.247 11.675 ( 2.187 -2.187 -3.146) 4.411 12.616 ( 12.550 -12.550 8.569) 19.709 12.804 ( 18.766 -18.766 3.689) 26.794 13.703 ( -1.190 1.190 4.180) 4.506 13.970 ( 14.934 -14.934 -3.451) 21.399 15.033 ( -5.192 5.192 -6.955) 10.113 15.278 ( -1.522 1.522 -2.374) 3.204 17.478 ( 26.112 -26.112 -18.898) 41.482 21.096 ( 8.613 -8.613 31.681) 33.942 ======================= Grid point 54 (30/147) ======================= q-point: (-0.37 -0.03 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.348 ( 8.932 11.225 13.109) 19.433 4.384 ( 3.835 -9.568 -2.063) 10.512 5.153 ( 12.697 12.173 -22.112) 28.254 5.539 ( 11.781 5.794 -11.399) 17.387 7.603 ( 1.576 -4.139 6.272) 7.678 7.923 ( 9.635 5.523 -3.225) 11.564 8.278 ( 8.029 -20.399 0.766) 21.935 8.421 ( -1.033 -14.117 11.284) 18.102 9.250 ( 7.154 1.604 -1.225) 7.433 9.501 ( 2.229 4.633 -0.917) 5.223 9.829 ( 1.490 10.944 5.267) 12.237 10.679 ( -3.392 8.675 9.631) 13.398 11.027 ( 1.195 -10.840 -0.260) 10.909 11.462 ( 1.418 -14.291 -6.146) 15.621 11.660 ( 8.599 6.435 -6.112) 12.358 11.958 ( 3.329 10.075 4.810) 11.650 12.952 ( 5.594 11.860 0.594) 13.126 13.314 ( -3.311 7.824 -1.019) 8.556 13.441 ( 14.935 24.090 12.793) 31.097 13.687 ( -15.472 11.872 -2.987) 19.730 15.027 ( -3.895 0.627 -1.904) 4.381 15.631 ( 16.242 3.968 -2.910) 16.971 18.945 ( 23.010 7.054 -9.959) 26.046 20.675 ( -15.146 4.003 9.775) 18.466 ======================= Grid point 55 (31/147) ======================= q-point: (-0.37 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.609 ( -6.197 12.748 -7.341) 15.963 4.323 ( 0.106 -1.876 0.867) 2.070 5.523 ( 10.381 6.168 -15.024) 19.275 5.962 ( 4.343 13.515 15.319) 20.885 7.319 ( -3.688 -18.294 0.838) 18.680 7.797 ( -0.623 -26.075 8.107) 27.313 8.036 ( -6.769 2.172 -8.536) 11.109 8.298 ( 3.917 -0.810 3.018) 5.011 9.259 ( 0.817 -9.324 -3.396) 9.956 9.585 ( 0.627 -3.712 3.491) 5.134 9.987 ( -2.378 7.020 3.856) 8.355 10.799 ( -1.528 8.395 -8.120) 11.779 11.056 ( 0.426 1.996 7.547) 7.818 11.159 ( 0.914 -3.690 -2.633) 4.624 11.951 ( 6.407 3.625 -0.880) 7.414 12.186 ( -6.681 11.166 2.349) 13.222 13.273 ( -6.653 15.519 -1.912) 16.993 13.527 ( 6.232 20.813 -8.180) 23.215 13.924 ( -3.562 26.512 0.290) 26.752 14.145 ( -0.785 29.208 6.953) 30.035 15.009 ( 0.516 0.800 0.146) 0.963 15.928 ( 1.634 6.281 0.361) 6.500 19.451 ( 6.621 11.183 -1.594) 13.094 20.544 ( -6.444 7.020 1.224) 9.607 ======================= Grid point 56 (32/147) ======================= q-point: ( 0.63 -0.03 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.673 ( -13.001 14.295 -21.354) 28.799 4.272 ( -3.304 0.042 -1.023) 3.459 5.841 ( 2.914 10.702 6.108) 12.662 6.102 ( -8.287 6.171 23.046) 25.256 6.935 ( 3.922 -17.830 -3.155) 18.527 7.254 ( 0.822 -24.604 5.694) 25.268 8.035 ( -5.046 10.487 -12.269) 16.911 8.446 ( 5.903 3.932 1.604) 7.271 8.983 ( -4.314 -11.896 -1.268) 12.718 9.406 ( -0.302 -11.596 0.809) 11.628 10.021 ( -3.975 3.486 3.173) 6.166 10.880 ( 5.539 -4.640 -0.353) 7.234 11.092 ( -6.156 16.898 -13.516) 22.497 11.363 ( -6.564 15.948 10.889) 20.396 11.814 ( -14.549 -2.737 2.745) 15.056 12.375 ( 7.837 3.333 -7.252) 11.186 13.482 ( -12.022 23.115 -6.895) 26.951 14.080 ( -4.223 25.171 7.183) 26.514 14.420 ( -8.119 29.338 -11.299) 32.470 14.563 ( -4.657 22.784 6.855) 24.244 15.055 ( 2.105 -0.309 -0.876) 2.301 15.929 ( -14.462 7.570 2.683) 16.542 19.598 ( -13.075 12.628 9.726) 20.616 20.720 ( 6.370 6.662 -9.855) 13.494 ======================= Grid point 57 (33/147) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.685 ( -15.405 15.405 -25.994) 33.917 4.229 ( -1.998 1.998 -1.345) 3.129 5.977 ( -10.945 10.945 3.576) 15.886 6.067 ( -4.323 4.323 35.260) 35.786 6.803 ( 10.656 -10.656 -6.010) 16.224 6.975 ( 13.382 -13.382 5.923) 19.830 8.135 ( -7.634 7.634 -12.628) 16.614 8.623 ( 4.161 -4.161 -6.376) 8.677 8.736 ( -0.486 0.486 7.615) 7.646 9.249 ( 6.996 -6.996 -3.281) 10.424 10.009 ( -4.446 4.446 4.164) 7.541 10.908 ( 3.240 -3.240 0.826) 4.656 11.305 ( -13.670 13.670 -15.525) 24.794 11.402 ( -14.578 14.578 4.198) 21.039 11.573 ( -1.941 1.941 8.956) 9.367 12.496 ( 2.675 -2.675 -7.210) 8.142 13.613 ( -18.939 18.939 -8.402) 28.070 14.283 ( -15.802 15.802 11.654) 25.204 14.578 ( -28.328 28.328 -9.063) 41.074 14.930 ( -2.876 2.876 -4.589) 6.132 15.015 ( -1.360 1.360 5.518) 5.843 15.798 ( -15.547 15.547 1.681) 22.051 19.574 ( -15.178 15.178 13.469) 25.341 20.876 ( 0.941 -0.941 -13.456) 13.522 ======================= Grid point 61 (34/147) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.000 50.836 0.000) 50.836 1.129 ( 0.000 55.735 0.000) 55.735 1.806 ( 0.000 86.660 0.000) 86.660 4.465 ( -0.000 -5.959 -0.000) 5.959 4.948 ( 0.000 2.236 0.000) 2.236 7.052 ( 0.000 9.303 0.000) 9.303 7.158 ( 0.000 18.797 0.000) 18.797 8.563 ( 0.000 4.145 0.000) 4.145 8.633 ( 0.000 10.870 0.000) 10.870 9.241 ( 0.000 0.657 0.000) 0.657 10.703 ( -0.000 -9.908 -0.000) 9.908 10.789 ( -0.000 -19.489 -0.000) 19.489 11.335 ( -0.000 -3.686 -0.000) 3.686 11.433 ( -0.000 -0.949 -0.000) 0.949 11.791 ( 0.000 0.548 0.000) 0.548 11.979 ( 0.000 16.909 0.000) 16.909 11.988 ( 0.000 17.846 0.000) 17.846 12.780 ( 0.000 14.444 0.000) 14.444 12.784 ( -0.000 -21.230 -0.000) 21.230 13.957 ( -0.000 -3.963 -0.000) 3.963 14.935 ( -0.000 -4.573 -0.000) 4.573 15.297 ( -0.000 -2.665 -0.000) 2.665 15.668 ( 0.000 30.733 0.000) 30.733 22.427 ( -0.000 -8.144 -0.000) 8.144 ======================= Grid point 62 (35/147) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 1.376 44.541 0.000) 44.563 2.256 ( 22.157 42.802 0.000) 48.197 3.983 ( 53.235 52.505 -0.000) 74.771 4.299 ( -3.852 -3.740 0.000) 5.369 5.104 ( -0.325 19.849 0.000) 19.852 7.337 ( 3.635 12.771 0.000) 13.278 7.803 ( 17.555 21.166 0.000) 27.498 8.473 ( -12.234 6.237 0.000) 13.732 9.151 ( -8.483 -1.100 0.000) 8.554 9.247 ( 22.017 19.527 -0.000) 29.429 10.373 ( -3.522 -16.481 -0.000) 16.853 10.464 ( -5.171 -5.904 -0.000) 7.848 11.219 ( -3.274 -2.630 0.000) 4.199 11.365 ( -3.523 -9.847 -0.000) 10.459 11.732 ( -4.217 1.787 0.000) 4.580 12.193 ( -11.270 -19.419 -0.000) 22.452 12.395 ( 12.027 19.495 0.000) 22.906 12.658 ( 19.640 23.821 0.000) 30.873 13.233 ( 6.496 21.818 0.000) 22.765 13.846 ( -0.754 -6.688 -0.000) 6.730 14.847 ( 2.132 -5.731 -0.000) 6.115 15.258 ( 2.426 -4.247 -0.000) 4.891 16.568 ( 16.479 37.124 0.000) 40.617 22.148 ( -4.158 -13.867 -0.000) 14.477 ======================= Grid point 63 (36/147) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.874 ( 3.225 24.997 0.000) 25.204 3.397 ( 15.506 24.519 0.000) 29.011 4.349 ( 8.930 12.503 0.000) 15.365 5.202 ( 23.271 7.159 -0.000) 24.347 6.325 ( 32.056 52.512 0.000) 61.523 7.578 ( -4.911 7.816 0.000) 9.231 8.115 ( 2.333 -6.473 -0.000) 6.881 8.686 ( 2.800 17.706 0.000) 17.926 8.828 ( -15.751 -7.429 0.000) 17.415 10.020 ( -4.031 -11.266 -0.000) 11.966 10.074 ( 21.400 11.352 -0.000) 24.225 10.331 ( -5.039 6.585 0.000) 8.292 10.958 ( -12.367 -5.780 0.000) 13.651 11.187 ( 0.218 -2.412 -0.000) 2.422 11.668 ( -5.923 -6.901 -0.000) 9.094 11.933 ( 9.696 12.506 0.000) 15.824 13.161 ( 28.288 12.825 -0.000) 31.059 13.621 ( -5.184 -9.833 -0.000) 11.116 13.629 ( 26.735 24.939 -0.000) 36.561 13.835 ( 11.159 19.008 0.000) 22.042 14.880 ( 4.459 5.362 0.000) 6.974 15.214 ( 1.758 -4.355 -0.000) 4.697 17.662 ( 21.043 32.849 0.000) 39.011 21.779 ( -2.901 -14.784 -0.000) 15.066 ======================= Grid point 64 (37/147) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.277 ( 2.997 10.777 0.000) 11.186 3.733 ( 0.713 3.049 0.000) 3.131 5.220 ( 25.119 28.219 0.000) 37.780 5.793 ( 13.994 13.966 -0.000) 19.771 7.327 ( -17.351 -6.043 0.000) 18.373 7.613 ( 21.744 14.474 -0.000) 26.120 8.175 ( 7.730 1.135 -0.000) 7.813 8.284 ( -19.803 -6.905 0.000) 20.972 8.794 ( -8.074 -0.081 0.000) 8.075 9.741 ( -7.009 -6.580 0.000) 9.614 10.243 ( -0.793 4.010 0.000) 4.087 10.637 ( 5.601 3.456 -0.000) 6.582 10.714 ( -1.847 -2.158 -0.000) 2.840 11.235 ( 3.132 5.532 0.000) 6.357 11.690 ( 8.007 8.072 0.000) 11.370 12.771 ( 29.174 26.402 -0.000) 39.347 13.076 ( -12.661 -18.562 -0.000) 22.469 14.069 ( 30.874 8.073 -0.000) 31.912 14.372 ( 16.319 6.533 -0.000) 17.578 14.637 ( 26.735 19.733 -0.000) 33.229 15.164 ( 2.032 -3.319 -0.000) 3.892 15.286 ( 5.951 23.320 0.000) 24.067 18.666 ( 19.415 26.599 0.000) 32.931 21.457 ( -0.746 -14.330 -0.000) 14.349 ======================= Grid point 65 (38/147) ======================= q-point: ( 0.04 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.478 ( 3.421 3.841 0.000) 5.144 3.746 ( -0.150 -1.323 -0.000) 1.332 6.142 ( 14.427 17.143 0.000) 22.406 6.206 ( 1.160 9.557 0.000) 9.627 6.884 ( -9.901 -3.417 0.000) 10.474 7.581 ( -4.177 -15.001 -0.000) 15.572 8.118 ( -2.567 2.412 0.000) 3.523 8.347 ( 5.912 -3.650 -0.000) 6.948 8.565 ( -8.629 3.303 0.000) 9.240 9.446 ( -10.077 -5.944 0.000) 11.700 10.419 ( 6.769 8.443 0.000) 10.821 10.686 ( -0.145 0.173 0.000) 0.226 10.716 ( 1.878 -1.302 -0.000) 2.285 11.593 ( 11.857 13.306 0.000) 17.823 12.072 ( 9.858 6.646 -0.000) 11.889 12.362 ( -17.362 -21.461 -0.000) 27.604 13.903 ( 30.103 22.720 -0.000) 37.715 14.663 ( 14.447 3.957 -0.000) 14.979 14.772 ( 22.146 -3.697 -0.000) 22.452 15.035 ( -0.013 -1.639 -0.000) 1.639 15.555 ( 25.504 8.962 -0.000) 27.033 15.895 ( 6.815 20.271 0.000) 21.385 19.493 ( 15.968 21.142 0.000) 26.495 21.137 ( -2.800 -15.195 -0.000) 15.451 ======================= Grid point 66 (39/147) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.595 ( 3.914 1.112 -0.000) 4.069 3.687 ( -0.485 -3.598 -0.000) 3.631 6.235 ( -6.660 3.461 0.000) 7.506 6.255 ( -7.116 1.079 0.000) 7.197 7.059 ( 9.178 8.927 -0.000) 12.803 7.320 ( -2.701 -6.652 -0.000) 7.179 8.085 ( 1.175 -1.387 -0.000) 1.818 8.176 ( -3.306 -6.109 -0.000) 6.946 8.765 ( 6.824 9.653 0.000) 11.821 9.111 ( -10.135 -7.279 0.000) 12.478 10.669 ( 2.177 -0.314 -0.000) 2.199 10.701 ( 0.215 -1.788 -0.000) 1.801 10.893 ( 13.199 15.365 0.000) 20.256 11.579 ( -18.286 -19.990 -0.000) 27.092 12.060 ( 9.881 8.121 -0.000) 12.790 12.245 ( 1.741 -1.830 -0.000) 2.526 14.730 ( 20.597 6.915 -0.000) 21.726 14.885 ( 5.638 0.469 -0.000) 5.658 14.985 ( -0.784 -1.836 -0.000) 1.997 15.001 ( 11.377 -9.828 -0.000) 15.035 16.094 ( 17.378 0.599 -0.000) 17.389 16.232 ( 3.998 1.037 -0.000) 4.130 20.164 ( 14.613 15.833 0.000) 21.546 20.714 ( -9.059 -15.468 -0.000) 17.926 ======================= Grid point 73 (40/147) ======================= q-point: ( 0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( 0.000 -5.064 -7.346) 8.922 4.498 ( -0.000 -2.251 8.901) 9.181 5.175 ( 0.000 5.025 1.526) 5.252 5.736 ( -0.000 11.879 5.936) 13.279 7.633 ( 0.000 -2.843 -1.923) 3.432 7.961 ( -0.000 -2.321 0.521) 2.379 8.559 ( -0.000 -4.988 2.491) 5.575 8.691 ( 0.000 4.537 -9.595) 10.614 9.224 ( -0.000 -3.121 1.849) 3.628 9.460 ( 0.000 2.509 -1.165) 2.766 9.729 ( -0.000 -0.433 1.491) 1.553 10.500 ( 0.000 -3.823 -8.877) 9.666 11.210 ( -0.000 -0.991 0.274) 1.028 11.533 ( -0.000 -0.387 6.718) 6.729 11.698 ( 0.000 5.924 -4.449) 7.409 12.017 ( 0.000 0.876 -1.044) 1.363 12.816 ( -0.000 -1.515 8.935) 9.063 13.142 ( -0.000 -1.789 1.007) 2.053 13.207 ( -0.000 -19.198 9.498) 21.419 13.502 ( 0.000 12.637 -14.141) 18.964 14.996 ( 0.000 1.455 -0.203) 1.469 15.772 ( 0.000 1.614 0.111) 1.618 19.190 ( 0.000 6.577 2.007) 6.877 20.398 ( -0.000 -6.296 -1.703) 6.523 ======================= Grid point 74 (41/147) ======================= q-point: (-0.55 -0.05 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.145 ( 9.270 -17.229 3.710) 19.913 4.379 ( -5.797 -1.727 5.358) 8.081 5.319 ( 15.047 -7.854 -0.330) 16.977 5.947 ( -0.192 7.295 -17.524) 18.983 7.474 ( -5.601 -6.686 4.760) 9.936 7.826 ( -0.694 -9.702 7.919) 12.543 8.320 ( -21.989 -7.902 -6.094) 24.147 8.349 ( -4.738 -3.902 -0.581) 6.165 9.266 ( 4.087 -8.071 -0.030) 9.047 9.553 ( 4.859 -1.127 -2.107) 5.415 9.738 ( 6.920 -4.399 1.168) 8.283 10.529 ( 8.317 -4.158 3.385) 9.896 11.068 ( -6.114 0.517 -3.829) 7.233 11.447 ( -13.022 -2.432 6.299) 14.668 11.829 ( -1.751 -6.305 -6.841) 9.466 11.930 ( 11.433 1.500 -2.393) 11.776 12.887 ( 4.700 -11.793 5.062) 13.667 13.054 ( 27.317 -9.419 16.311) 33.181 13.346 ( 18.567 -2.309 1.556) 18.775 13.810 ( 9.524 8.161 -5.856) 13.842 15.072 ( -0.473 5.840 -2.027) 6.200 15.696 ( 3.817 -12.812 -3.106) 13.725 19.166 ( 6.969 -14.850 -9.787) 19.102 20.453 ( 4.135 5.871 10.058) 12.358 ======================= Grid point 75 (42/147) ======================= q-point: (-0.55 -0.05 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( 16.279 -21.427 15.053) 30.834 4.234 ( -3.150 -3.383 -3.740) 5.946 5.409 ( 16.829 -15.283 0.954) 22.753 5.965 ( -1.846 -2.106 -34.639) 34.752 7.255 ( -7.113 -1.102 8.918) 11.461 7.571 ( -2.402 -13.194 15.022) 20.138 7.799 ( -8.872 -4.327 -4.798) 10.975 8.382 ( 10.420 -1.883 -6.038) 12.189 9.017 ( -6.080 -10.338 1.916) 12.145 9.521 ( -1.652 -2.937 -1.361) 3.634 9.808 ( 7.117 -6.577 3.438) 10.282 10.576 ( 13.202 -12.851 12.715) 22.386 11.031 ( 1.297 -3.361 -6.822) 7.715 11.149 ( -11.274 4.438 4.096) 12.790 11.637 ( -1.397 -7.261 -7.447) 10.494 12.210 ( 16.080 -5.595 -1.510) 17.093 12.862 ( 14.568 -10.821 8.678) 20.115 13.403 ( 30.566 -18.178 12.832) 37.807 13.622 ( 13.879 -3.152 -3.235) 14.595 14.235 ( 19.425 4.375 2.062) 20.018 15.146 ( -3.769 2.808 -1.098) 4.827 15.458 ( 4.350 -16.112 -6.162) 17.790 18.966 ( 13.414 -23.154 -16.937) 31.668 20.683 ( 7.775 2.586 18.503) 20.236 ======================= Grid point 76 (43/147) ======================= q-point: (-0.55 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 20.090 -20.090 20.324) 34.932 4.157 ( 1.866 -1.866 -9.083) 9.459 5.414 ( 16.068 -16.068 2.742) 22.888 5.905 ( 3.167 -3.167 -38.793) 39.051 7.164 ( -6.487 6.487 12.073) 15.163 7.370 ( -1.375 1.375 4.356) 4.770 7.723 ( 12.098 -12.098 2.318) 17.265 8.549 ( 9.135 -9.135 -12.511) 17.984 8.778 ( -2.276 2.276 7.035) 7.736 9.455 ( -1.959 1.959 6.817) 7.359 9.786 ( 6.679 -6.679 0.496) 9.459 10.574 ( 17.439 -17.439 13.765) 28.245 10.976 ( 3.740 -3.740 -5.036) 7.303 11.144 ( -4.707 4.707 2.957) 7.284 11.536 ( -0.106 0.106 -9.508) 9.509 12.313 ( 12.564 -12.564 -1.147) 17.805 12.926 ( 14.825 -14.825 9.971) 23.216 13.503 ( 23.915 -23.915 11.828) 35.830 13.756 ( 8.285 -8.285 -5.197) 12.818 14.576 ( 15.721 -15.721 7.966) 23.617 15.019 ( -2.080 2.080 -6.914) 7.513 15.360 ( 3.973 -3.973 -3.792) 6.778 18.857 ( 20.738 -20.738 -19.364) 35.144 20.795 ( 5.351 -5.351 21.727) 23.008 ======================= Grid point 81 (44/147) ======================= q-point: ( 0.45 -0.05 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.419 ( -15.689 21.741 -15.004) 30.723 4.033 ( -16.062 -3.840 3.237) 16.829 5.046 ( -8.432 0.679 43.247) 44.067 5.521 ( -13.507 15.117 -1.002) 20.297 7.493 ( -1.290 -1.626 -5.696) 6.062 7.674 ( -7.876 -15.036 -3.317) 17.295 7.849 ( -15.880 8.214 -3.356) 18.191 8.285 ( 1.070 -1.769 -0.137) 2.072 9.039 ( -6.923 -5.641 -0.012) 8.930 9.540 ( 1.321 1.858 -3.850) 4.474 9.953 ( -4.420 4.524 -8.676) 10.736 10.815 ( -11.641 8.472 -5.609) 15.452 10.911 ( 1.839 0.283 2.415) 3.049 11.181 ( 6.238 -12.211 1.191) 13.764 11.510 ( -9.177 -0.237 3.488) 9.820 12.169 ( -12.430 21.307 0.583) 24.674 13.100 ( -8.861 18.392 -11.910) 23.635 13.542 ( 4.595 4.261 4.117) 7.498 13.635 ( -21.481 29.152 -7.805) 37.043 14.255 ( 7.470 20.272 -0.408) 21.608 15.136 ( 3.289 -0.607 0.238) 3.353 15.318 ( -20.550 4.686 6.191) 21.968 18.631 ( -27.893 14.337 13.538) 34.159 21.057 ( 10.558 5.744 -15.410) 19.543 ======================= Grid point 82 (45/147) ======================= q-point: ( 0.45 -0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.576 ( -23.974 23.974 -34.165) 48.133 3.717 ( -8.344 8.344 24.778) 27.444 4.955 ( -3.082 3.082 45.988) 46.194 5.538 ( -12.894 12.894 -3.566) 18.580 7.371 ( 5.091 -5.091 2.081) 7.495 7.581 ( 8.944 -8.944 -25.274) 28.263 7.701 ( -25.401 25.401 7.422) 36.681 8.313 ( -5.160 5.160 8.423) 11.144 8.881 ( 2.124 -2.124 -2.351) 3.814 9.608 ( 3.465 -3.465 -7.314) 8.803 9.898 ( -2.264 2.264 -9.035) 9.586 10.789 ( -14.315 14.315 -2.951) 20.459 10.873 ( -0.124 0.124 4.044) 4.048 11.238 ( 3.956 -3.956 -7.277) 9.180 11.357 ( -0.427 0.427 7.028) 7.054 12.258 ( -19.227 19.227 2.415) 27.299 13.231 ( -17.226 17.226 -17.561) 30.031 13.605 ( -2.257 2.257 4.103) 5.198 13.733 ( -21.284 21.284 -3.647) 30.321 14.673 ( -17.560 17.560 0.310) 24.836 14.926 ( -0.530 0.530 1.183) 1.401 15.262 ( -2.004 2.004 4.225) 5.088 18.481 ( -23.369 23.369 14.815) 36.217 21.233 ( 0.181 -0.181 -18.095) 18.097 ======================= Grid point 85 (46/147) ======================= q-point: (-0.14 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 0.000 -28.702 -19.289) 34.581 1.576 ( 0.000 -39.809 -34.707) 52.814 2.399 ( 0.000 -69.652 -43.741) 82.248 4.994 ( 0.000 -1.432 -3.748) 4.013 5.674 ( 0.000 65.535 -45.450) 79.753 6.985 ( -0.000 -9.289 6.156) 11.144 7.147 ( -0.000 -17.769 1.800) 17.859 8.519 ( -0.000 -4.119 3.830) 5.624 8.626 ( -0.000 -10.628 1.659) 10.757 9.267 ( 0.000 -0.763 -2.282) 2.406 9.832 ( -0.000 -24.567 33.664) 41.675 10.648 ( -0.000 11.436 15.859) 19.552 11.371 ( -0.000 0.614 4.888) 4.926 11.553 ( -0.000 -14.856 12.240) 19.249 11.726 ( 0.000 15.714 -6.911) 17.166 11.847 ( 0.000 -0.186 -4.379) 4.383 12.367 ( 0.000 12.135 -3.511) 12.632 12.636 ( -0.000 13.557 11.316) 17.659 13.323 ( 0.000 7.894 -30.123) 31.140 13.874 ( -0.000 3.628 7.091) 7.965 15.070 ( 0.000 9.910 -10.069) 14.128 15.368 ( 0.000 2.917 -5.994) 6.666 15.797 ( 0.000 -31.343 -13.194) 34.007 21.045 ( -0.000 -63.731 68.760) 93.753 ======================= Grid point 88 (47/147) ======================= q-point: (-0.14 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.048 ( 20.562 7.454 -14.387) 26.179 3.627 ( 37.780 24.600 -0.776) 45.090 4.197 ( -1.718 -3.808 -9.389) 10.276 5.260 ( 8.125 18.019 -3.241) 20.030 6.590 ( 48.223 32.765 -20.232) 61.712 7.566 ( 8.134 -4.140 1.262) 9.214 8.068 ( -6.498 5.801 6.931) 11.132 8.426 ( 7.637 -13.042 13.973) 20.583 8.921 ( 2.321 -4.064 -2.572) 5.340 9.777 ( -1.313 5.352 10.583) 11.932 10.083 ( -1.174 7.362 7.924) 10.879 10.492 ( 12.816 1.783 -10.017) 16.363 10.956 ( -4.853 -11.148 0.196) 12.160 11.232 ( -2.829 -0.377 -4.076) 4.976 11.548 ( -6.863 -6.587 9.092) 13.159 11.888 ( 13.714 12.490 2.683) 18.742 13.139 ( 11.499 25.532 5.746) 28.585 13.335 ( 25.967 21.699 11.783) 35.833 13.637 ( -8.440 -3.452 -0.978) 9.171 14.108 ( 15.075 17.562 -12.280) 26.201 14.901 ( 5.234 2.214 -2.253) 6.114 15.213 ( -3.802 0.923 -0.145) 3.915 17.764 ( 32.072 20.550 -9.169) 39.179 21.606 ( -10.210 -0.162 15.076) 18.209 ======================= Grid point 89 (48/147) ======================= q-point: (-0.14 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.443 ( 8.734 4.845 -14.617) 17.703 4.064 ( 0.241 -2.230 -25.054) 25.154 4.908 ( 30.565 26.787 21.900) 46.167 5.815 ( 14.203 12.848 -1.182) 19.189 7.269 ( -5.866 -16.194 2.486) 17.402 7.779 ( -0.092 9.045 -1.292) 9.137 8.028 ( 5.983 -4.562 8.870) 11.631 8.244 ( 1.616 3.680 -3.600) 5.395 8.855 ( 0.194 -8.888 -3.053) 9.400 9.647 ( -6.211 -5.562 6.841) 10.785 10.146 ( 3.688 -1.366 7.786) 8.723 10.746 ( -0.730 2.965 -7.514) 8.111 10.811 ( 2.496 -0.099 -7.971) 8.353 11.263 ( 4.017 5.132 -1.899) 6.788 11.593 ( 10.795 7.726 7.660) 15.327 12.648 ( 13.781 18.711 6.373) 24.096 13.302 ( -4.664 -0.107 -15.093) 15.798 13.925 ( 7.903 28.120 15.299) 32.974 14.226 ( 17.469 17.890 3.462) 25.243 14.752 ( 4.920 27.025 -2.393) 27.573 15.161 ( -1.169 1.915 1.059) 2.481 15.306 ( 24.409 5.116 -3.559) 25.192 18.742 ( 25.815 18.873 -6.842) 32.702 21.375 ( -12.635 0.269 7.337) 14.613 ======================= Grid point 90 (49/147) ======================= q-point: (-0.14 -0.06 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.649 ( 2.694 5.210 -15.152) 16.248 4.017 ( -1.401 -1.604 -21.426) 21.531 5.906 ( 20.405 19.475 19.398) 34.234 6.215 ( 9.043 1.248 -0.377) 9.137 6.768 ( -8.121 -14.472 5.983) 17.640 7.368 ( -10.709 -11.963 19.773) 25.471 8.211 ( -1.401 3.466 -7.890) 8.731 8.401 ( -2.425 6.881 -3.830) 8.240 8.648 ( 3.066 -10.105 -5.556) 11.933 9.363 ( -5.573 -10.172 6.419) 13.256 10.264 ( 5.000 4.412 9.330) 11.468 10.718 ( -1.729 -1.010 -2.681) 3.346 10.951 ( 3.631 5.456 -16.004) 17.294 11.613 ( 12.468 11.881 -1.450) 17.284 12.022 ( 8.171 10.308 4.282) 13.833 12.405 ( -18.514 -14.104 -2.777) 23.439 13.999 ( 19.024 27.917 -8.733) 34.893 14.556 ( 2.988 23.321 14.319) 27.529 14.697 ( 3.986 10.831 -0.719) 11.564 15.033 ( -1.688 0.869 0.588) 1.988 15.554 ( 4.442 27.426 3.249) 27.973 15.921 ( 20.615 6.675 -3.590) 21.964 19.541 ( 20.123 15.358 -4.227) 25.665 21.094 ( -14.140 -2.290 3.865) 14.836 ======================= Grid point 91 (50/147) ======================= q-point: (-0.14 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.777 ( -1.225 6.093 -16.646) 17.768 3.942 ( -1.705 -2.229 -19.997) 20.193 6.234 ( 2.521 -5.913 0.400) 6.441 6.253 ( 2.525 -6.679 0.163) 7.142 6.695 ( 5.203 10.154 25.260) 27.717 7.047 ( -3.678 -7.661 23.750) 25.224 8.200 ( -4.723 4.159 -9.995) 11.811 8.340 ( -1.322 -3.656 -8.853) 9.669 8.748 ( 7.340 5.080 1.275) 9.017 9.047 ( -5.763 -9.583 4.867) 12.196 10.444 ( -1.378 6.987 9.821) 12.131 10.696 ( 4.478 -4.067 2.947) 6.729 11.194 ( 7.801 10.513 -19.251) 23.281 11.727 ( -17.441 -14.693 -11.037) 25.336 12.055 ( 5.629 10.027 0.453) 11.508 12.237 ( 0.798 1.730 0.879) 2.099 14.677 ( -2.931 20.230 4.106) 20.849 14.882 ( -0.632 5.925 0.319) 5.968 14.938 ( 1.589 5.560 2.309) 6.226 15.028 ( 1.435 2.224 -0.507) 2.695 16.021 ( -6.871 19.481 4.258) 21.091 16.297 ( 5.112 4.395 -3.745) 7.711 20.169 ( 13.019 14.277 -0.371) 19.325 20.709 ( -12.729 -8.859 0.360) 15.513 ======================= Grid point 97 (51/147) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.432 ( 0.000 22.831 -24.674) 33.616 4.145 ( 0.000 35.181 10.798) 36.801 4.291 ( -0.000 -1.000 24.109) 24.130 4.682 ( -0.000 13.075 15.093) 19.969 6.987 ( 0.000 43.812 12.724) 45.622 7.701 ( 0.000 6.811 -5.735) 8.904 8.380 ( 0.000 11.261 -0.611) 11.278 9.083 ( 0.000 11.540 -4.104) 12.248 9.177 ( 0.000 -3.283 -23.418) 23.647 9.331 ( -0.000 0.647 3.727) 3.783 9.703 ( 0.000 -2.265 -2.638) 3.477 10.805 ( 0.000 12.990 0.462) 12.998 11.118 ( -0.000 -1.889 8.734) 8.935 11.291 ( 0.000 -1.915 -1.985) 2.758 11.561 ( 0.000 -3.248 -9.138) 9.698 11.929 ( 0.000 3.013 1.040) 3.187 12.670 ( -0.000 2.284 3.536) 4.210 13.148 ( 0.000 22.713 -17.644) 28.761 13.420 ( -0.000 -9.613 -2.930) 10.050 13.794 ( -0.000 -10.852 5.745) 12.279 15.050 ( -0.000 -5.123 3.004) 5.938 15.075 ( 0.000 21.957 5.946) 22.748 18.063 ( 0.000 34.473 8.448) 35.493 21.234 ( 0.000 -19.985 -11.138) 22.879 ======================= Grid point 98 (52/147) ======================= q-point: ( 0.27 -0.07 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.605 ( -4.571 1.143 -9.123) 10.268 4.214 ( -3.358 -2.157 19.055) 19.468 4.789 ( 7.335 29.036 -2.587) 30.059 5.352 ( 22.317 19.405 9.672) 31.115 7.643 ( -2.140 13.870 5.434) 15.049 7.826 ( 4.773 0.778 -0.065) 4.837 8.271 ( -19.979 5.930 0.807) 20.856 8.774 ( -19.869 -5.746 -15.933) 26.109 9.217 ( -3.596 5.294 1.788) 6.644 9.542 ( 9.233 0.099 -4.658) 10.342 9.913 ( 16.980 1.177 -1.661) 17.102 10.864 ( -7.773 -7.555 -5.183) 12.015 11.035 ( -4.902 10.341 1.739) 11.576 11.267 ( -7.312 -0.353 5.186) 8.972 11.615 ( 3.027 7.438 -0.293) 8.036 12.095 ( 12.985 6.282 -7.304) 16.169 12.852 ( 16.749 -3.119 9.882) 19.696 13.247 ( 1.172 -10.027 1.939) 10.280 13.590 ( 15.920 -5.760 -1.466) 16.994 13.794 ( 18.781 6.400 -9.366) 21.941 14.996 ( 1.523 -1.940 0.851) 2.609 15.568 ( 4.691 19.488 2.666) 20.221 18.761 ( 7.462 27.089 6.372) 28.812 20.853 ( 3.486 -20.569 -6.020) 21.713 ======================= Grid point 99 (53/147) ======================= q-point: ( 0.27 -0.07 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.472 ( 0.450 -7.972 1.898) 8.207 4.088 ( -3.607 -3.238 21.093) 21.642 5.543 ( 17.657 18.816 -15.321) 30.009 6.128 ( 18.937 14.375 0.513) 23.781 7.356 ( -18.518 -9.015 -2.753) 20.779 7.739 ( -9.782 -9.358 13.852) 19.368 8.092 ( -10.848 0.899 -11.821) 16.070 8.376 ( -6.537 0.279 -5.056) 8.268 9.144 ( -9.763 0.653 6.542) 11.770 9.692 ( -1.741 1.872 -5.298) 5.883 10.129 ( 8.364 -4.860 -8.263) 12.723 10.638 ( 2.316 -3.952 6.196) 7.705 10.934 ( -12.019 0.872 10.728) 16.134 11.337 ( 10.084 4.287 -11.824) 16.120 11.893 ( 5.001 10.118 4.764) 12.251 12.284 ( 3.951 -15.864 -5.981) 17.408 13.130 ( 19.544 -0.600 10.735) 22.306 13.386 ( 26.616 -2.198 2.483) 26.822 13.923 ( 26.523 -3.792 0.235) 26.794 14.320 ( 25.796 -3.083 -6.913) 26.883 15.014 ( 0.549 1.110 -0.227) 1.259 15.941 ( 6.631 4.601 -0.626) 8.096 19.400 ( 11.791 16.144 2.467) 20.143 20.583 ( 6.397 -15.655 -1.840) 17.012 ======================= Grid point 100 (54/147) ======================= q-point: (-0.73 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.347 ( 7.519 -12.016 5.923) 15.362 3.958 ( -2.111 -3.429 23.323) 23.668 6.157 ( 18.843 3.042 -23.313) 30.130 6.518 ( 1.758 1.486 -11.539) 11.766 6.901 ( -16.878 2.683 0.716) 17.105 7.347 ( -6.746 -4.926 9.212) 12.435 7.853 ( -1.905 -7.117 -6.611) 9.899 8.415 ( -0.438 3.958 4.998) 6.390 8.926 ( -8.160 -0.189 3.368) 8.830 9.469 ( -14.279 -3.838 -4.043) 15.329 10.165 ( 6.123 -5.234 -9.389) 12.371 10.753 ( 13.026 -6.432 16.370) 21.886 10.852 ( -0.219 6.401 1.719) 6.631 11.574 ( 10.897 -8.520 -7.827) 15.894 11.873 ( -6.228 -10.192 -2.884) 12.287 12.188 ( 4.192 6.781 9.564) 12.451 13.457 ( 26.245 -13.776 -4.706) 30.012 13.964 ( 31.271 -6.881 13.900) 34.906 14.351 ( 23.021 -5.759 -2.317) 23.844 14.700 ( 24.064 -8.858 -4.208) 25.986 15.067 ( 2.636 3.378 -1.970) 4.716 15.969 ( 5.235 -13.622 -1.082) 14.633 19.799 ( 12.608 -1.716 -8.141) 15.106 20.513 ( 6.917 -4.841 8.423) 11.926 ======================= Grid point 101 (55/147) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.302 ( 11.906 -11.906 7.026) 18.245 3.896 ( 0.950 -0.950 24.158) 24.195 6.294 ( 11.612 -11.612 -22.559) 27.903 6.575 ( -3.098 3.098 -10.155) 11.060 6.764 ( -8.181 8.181 -1.271) 11.640 7.237 ( -4.223 4.223 -11.030) 12.543 7.804 ( 6.529 -6.529 9.765) 13.439 8.417 ( -3.161 3.161 12.920) 13.671 8.920 ( -1.423 1.423 -8.834) 9.061 9.192 ( -5.150 5.150 2.770) 7.792 10.172 ( 5.597 -5.597 -10.268) 12.965 10.793 ( 8.029 -8.029 14.455) 18.382 11.087 ( 2.086 -2.086 0.140) 2.953 11.349 ( 6.447 -6.447 6.599) 11.255 11.819 ( 3.867 -3.867 -11.843) 13.045 12.308 ( -1.207 1.207 9.995) 10.140 13.594 ( 21.941 -21.941 -6.260) 31.655 14.198 ( 23.528 -23.528 16.544) 37.160 14.543 ( 15.643 -15.643 -6.855) 23.159 14.818 ( 5.777 -5.777 5.599) 9.905 15.280 ( 6.480 -6.480 -14.845) 17.446 15.759 ( 13.832 -13.832 5.193) 20.238 19.888 ( 11.443 -11.443 -15.156) 22.173 20.563 ( 3.115 -3.115 15.184) 15.810 ======================= Grid point 107 (56/147) ======================= q-point: ( 0.27 -0.07 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.630 ( -19.864 19.864 21.726) 35.513 2.884 ( -34.484 34.484 -5.307) 49.056 4.273 ( 4.447 -4.447 17.876) 18.950 5.137 ( -6.917 6.917 1.868) 9.959 5.567 ( -48.141 48.141 27.140) 73.293 7.420 ( -6.277 6.277 -1.449) 8.995 8.070 ( -15.794 15.794 -15.246) 27.043 8.283 ( 5.146 -5.146 1.516) 7.434 8.934 ( 2.838 -2.838 -4.037) 5.693 9.639 ( -13.881 13.881 -4.181) 20.071 10.168 ( 1.425 -1.425 -14.980) 15.115 10.326 ( 0.376 -0.376 3.713) 3.751 11.078 ( 7.681 -7.681 -1.165) 10.925 11.309 ( 4.621 -4.621 3.565) 7.444 11.668 ( -3.010 3.010 -4.460) 6.165 11.771 ( 8.709 -8.709 -10.548) 16.216 12.822 ( -20.563 20.563 1.705) 29.131 12.855 ( -19.352 19.352 -13.773) 30.638 13.753 ( -16.564 16.564 15.634) 28.163 13.768 ( 4.209 -4.209 -1.639) 6.174 14.907 ( 2.375 -2.375 4.236) 5.406 15.263 ( 1.192 -1.192 -0.545) 1.772 17.152 ( -28.078 28.078 10.602) 41.099 21.728 ( 2.069 -2.069 -24.152) 24.328 ======================= Grid point 109 (57/147) ======================= q-point: (-0.33 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( -0.000 -28.334 17.426) 33.264 3.799 ( 0.000 -35.891 -23.725) 43.024 4.719 ( 0.000 4.601 -0.145) 4.604 5.199 ( 0.000 -3.576 -49.220) 49.350 6.331 ( -0.000 -52.469 -15.361) 54.672 7.318 ( -0.000 -13.196 10.659) 16.963 7.944 ( -0.000 -20.939 9.565) 23.020 8.736 ( -0.000 -11.612 5.563) 12.876 8.748 ( -0.000 1.307 18.832) 18.877 9.389 ( 0.000 -1.694 -3.664) 4.036 9.574 ( -0.000 -2.049 6.588) 6.900 10.442 ( -0.000 -13.096 14.080) 19.229 11.239 ( -0.000 0.327 4.361) 4.373 11.361 ( 0.000 3.611 -6.197) 7.172 11.548 ( 0.000 4.622 0.555) 4.656 11.951 ( 0.000 -0.369 -3.803) 3.820 12.231 ( -0.000 -18.609 14.152) 23.379 12.614 ( -0.000 -6.428 4.124) 7.637 13.468 ( -0.000 6.899 7.636) 10.291 13.935 ( -0.000 -6.626 -0.993) 6.700 14.986 ( 0.000 -2.605 -9.322) 9.680 15.289 ( 0.000 7.701 -6.252) 9.919 17.625 ( 0.000 -37.040 -17.447) 40.944 21.009 ( -0.000 -2.445 28.583) 28.687 ======================= Grid point 110 (58/147) ======================= q-point: (-0.33 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 19.563 -18.489 5.341) 27.442 3.061 ( 2.344 -31.992 -32.824) 45.896 4.864 ( 24.685 -19.651 -24.478) 39.933 5.086 ( -0.535 -5.551 -18.352) 19.181 5.609 ( 3.074 -19.708 -20.201) 28.389 7.185 ( 11.389 -10.470 8.397) 17.602 7.503 ( 3.888 -20.697 12.231) 24.354 8.455 ( -7.347 -2.645 2.163) 8.103 8.733 ( 3.763 -7.497 11.475) 14.214 9.426 ( 6.191 -3.591 -1.937) 7.415 9.646 ( 9.019 -1.515 15.347) 17.865 10.176 ( -0.657 -11.117 19.837) 22.750 11.182 ( -6.255 2.008 3.847) 7.613 11.467 ( 1.208 -1.948 4.786) 5.306 11.537 ( -3.774 4.676 -4.976) 7.802 11.786 ( -8.742 9.307 2.051) 12.933 12.356 ( 16.097 -6.814 3.616) 17.850 12.523 ( 6.055 -9.819 3.544) 12.068 13.658 ( 5.216 3.589 6.630) 9.168 13.772 ( 4.616 -11.274 -3.189) 12.593 15.084 ( 0.415 9.125 -8.353) 12.378 15.352 ( -5.820 2.440 -5.035) 8.073 17.048 ( 16.049 -32.787 -20.355) 41.796 20.878 ( 11.139 -18.337 37.744) 43.416 ======================= Grid point 114 (59/147) ======================= q-point: (-0.33 -0.07 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.625 ( 4.718 14.903 2.258) 15.794 4.260 ( 6.860 -2.339 4.042) 8.299 5.273 ( 13.224 2.955 -32.057) 34.803 5.789 ( 12.194 15.805 5.759) 20.777 7.417 ( -5.523 -15.353 7.021) 17.762 7.785 ( 2.767 -24.429 6.310) 25.382 8.061 ( 4.543 5.604 1.668) 7.404 8.269 ( -0.622 0.060 -2.273) 2.357 9.182 ( 6.396 -7.830 -2.746) 10.477 9.551 ( 2.009 -0.953 1.995) 2.987 10.006 ( 0.713 5.031 7.213) 8.823 10.845 ( -3.119 3.545 -7.479) 8.844 11.004 ( 5.720 12.432 10.491) 17.243 11.127 ( 0.602 -13.393 -5.327) 14.426 11.735 ( 12.316 2.214 -3.456) 12.982 12.298 ( -0.611 17.242 4.598) 17.855 13.261 ( 7.222 19.876 8.127) 22.655 13.471 ( -2.129 9.808 -11.225) 15.057 13.987 ( 9.391 26.639 1.032) 28.264 14.086 ( -4.886 27.385 8.393) 29.056 15.048 ( -3.943 1.388 -0.740) 4.245 15.731 ( 17.202 5.758 -2.652) 18.333 19.138 ( 22.169 11.778 -9.443) 26.821 20.788 ( -15.044 6.825 9.193) 18.905 ======================= Grid point 115 (60/147) ======================= q-point: (-0.33 -0.07 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.854 ( -5.084 11.382 -16.873) 20.979 4.322 ( -1.013 1.119 -0.035) 1.510 5.672 ( 12.467 9.713 -2.245) 15.963 6.196 ( 1.105 8.566 13.324) 15.879 6.913 ( -2.895 -20.741 0.738) 20.955 7.261 ( -1.362 -25.803 8.630) 27.242 8.145 ( -5.618 7.164 -6.836) 11.385 8.349 ( 3.188 4.790 0.665) 5.792 9.022 ( 0.431 -13.120 -2.692) 13.401 9.419 ( -0.879 -11.725 3.026) 12.141 10.072 ( -0.808 2.881 4.452) 5.364 10.807 ( 1.052 -4.828 -1.962) 5.317 11.152 ( 0.179 13.906 -13.363) 19.287 11.415 ( 1.110 16.235 9.381) 18.783 12.009 ( 3.748 2.819 -0.054) 4.691 12.285 ( -6.691 -0.876 -1.243) 6.862 13.674 ( -6.528 23.725 -2.079) 24.694 14.037 ( 9.069 28.599 -1.472) 30.039 14.408 ( -1.118 20.810 -0.063) 20.840 14.763 ( -3.941 31.548 3.961) 32.039 15.028 ( -0.819 1.267 0.313) 1.540 16.062 ( 1.871 7.146 0.217) 7.390 19.687 ( 6.339 11.955 -1.147) 13.580 20.692 ( -6.215 6.945 0.819) 9.356 ======================= Grid point 116 (61/147) ======================= q-point: ( 0.67 -0.07 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.940 ( -9.594 12.171 -24.221) 28.755 4.283 ( -3.270 0.861 -4.651) 5.751 6.057 ( 3.240 10.401 17.773) 20.845 6.199 ( -8.010 3.376 13.764) 16.279 6.609 ( 8.177 -13.924 -2.524) 16.343 6.806 ( 3.538 -19.827 8.368) 21.809 8.230 ( -2.844 8.166 -10.420) 13.541 8.512 ( 4.718 1.873 -1.926) 5.429 8.781 ( -1.845 -6.903 1.893) 7.392 9.163 ( 1.676 -11.529 -0.620) 11.667 10.098 ( -4.175 4.714 4.192) 7.564 10.814 ( 5.484 -2.914 2.017) 6.530 11.424 ( -1.341 14.803 -14.717) 20.917 11.661 ( -5.771 11.242 12.198) 17.563 11.765 ( -18.111 0.181 -5.338) 18.882 12.378 ( 8.596 -2.243 -4.688) 10.045 13.951 ( -14.448 22.807 -5.093) 27.474 14.524 ( -8.343 17.600 6.785) 20.625 14.850 ( 6.679 13.375 -1.078) 14.989 15.046 ( -1.618 2.405 5.620) 6.323 15.106 ( -20.422 27.494 -7.198) 34.997 16.108 ( -12.479 10.448 1.204) 16.319 19.848 ( -11.131 12.353 8.886) 18.853 20.800 ( 5.253 0.675 -8.797) 10.268 ======================= Grid point 121 (62/147) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 0.000 48.585 0.000) 48.585 2.208 ( 0.000 51.980 0.000) 51.980 3.332 ( 0.000 60.932 0.000) 60.932 4.346 ( -0.000 -4.833 -0.000) 4.833 5.110 ( 0.000 18.532 0.000) 18.532 7.296 ( 0.000 14.068 0.000) 14.068 7.620 ( 0.000 25.183 0.000) 25.183 8.687 ( 0.000 8.305 0.000) 8.305 8.930 ( 0.000 17.829 0.000) 17.829 9.258 ( 0.000 1.010 0.000) 1.010 10.398 ( -0.000 -19.157 -0.000) 19.157 10.520 ( -0.000 -6.840 -0.000) 6.840 11.218 ( -0.000 -6.714 -0.000) 6.714 11.406 ( -0.000 -1.761 -0.000) 1.761 11.810 ( 0.000 1.416 0.000) 1.416 12.299 ( -0.000 -16.552 -0.000) 16.552 12.309 ( 0.000 14.399 0.000) 14.399 12.444 ( 0.000 18.045 0.000) 18.045 13.178 ( 0.000 24.038 0.000) 24.038 13.841 ( -0.000 -7.480 -0.000) 7.480 14.812 ( -0.000 -7.046 -0.000) 7.046 15.221 ( -0.000 -4.730 -0.000) 4.730 16.403 ( 0.000 40.341 0.000) 40.341 22.188 ( -0.000 -15.528 -0.000) 15.528 ======================= Grid point 122 (63/147) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.962 ( -11.969 37.672 0.000) 39.527 3.083 ( 13.372 38.332 0.000) 40.597 4.286 ( -0.476 3.324 0.000) 3.357 4.558 ( 37.088 12.483 -0.000) 39.132 5.919 ( 9.890 53.413 0.000) 54.321 7.608 ( 1.915 13.484 0.000) 13.619 8.082 ( 0.417 6.910 0.000) 6.923 8.728 ( -7.644 17.094 0.000) 18.725 9.126 ( -13.047 -1.694 0.000) 13.156 9.603 ( 23.450 14.718 -0.000) 27.685 10.051 ( 0.543 -15.192 -0.000) 15.202 10.443 ( -4.473 5.069 0.000) 6.760 11.150 ( 3.376 -4.646 -0.000) 5.743 11.226 ( -12.352 -3.597 0.000) 12.865 11.766 ( -4.660 -2.709 0.000) 5.390 11.899 ( -3.197 -4.832 -0.000) 5.794 12.689 ( 16.444 10.100 -0.000) 19.298 13.147 ( 19.895 24.418 0.000) 31.497 13.662 ( 3.558 8.032 0.000) 8.785 13.686 ( 1.188 -0.493 -0.000) 1.286 14.782 ( 4.882 2.595 -0.000) 5.529 15.157 ( 3.329 -5.552 -0.000) 6.474 17.331 ( 11.582 38.112 0.000) 39.833 21.811 ( -0.757 -19.597 -0.000) 19.612 ======================= Grid point 123 (64/147) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.301 ( -6.388 16.636 0.000) 17.821 3.719 ( 0.968 8.444 0.000) 8.499 4.766 ( 19.001 27.405 0.000) 33.348 5.408 ( 25.616 13.350 -0.000) 28.886 7.183 ( 18.952 31.630 0.000) 36.873 7.712 ( -20.100 3.742 0.000) 20.446 8.015 ( 7.370 -2.343 -0.000) 7.734 8.690 ( -20.463 -6.141 0.000) 21.364 8.928 ( -5.367 7.115 0.000) 8.912 9.825 ( -0.932 -7.405 -0.000) 7.463 10.200 ( 11.440 4.387 -0.000) 12.252 10.537 ( -1.357 9.881 0.000) 9.974 10.843 ( -10.964 -6.034 0.000) 12.515 11.197 ( 1.374 3.520 0.000) 3.779 11.608 ( 0.507 1.284 0.000) 1.381 12.267 ( 19.896 19.603 -0.000) 27.931 13.193 ( 8.604 -12.001 -0.000) 14.767 13.496 ( 15.952 0.169 -0.000) 15.953 14.052 ( 15.488 1.949 -0.000) 15.610 14.081 ( 27.431 19.425 -0.000) 33.612 15.117 ( 2.999 -4.975 -0.000) 5.809 15.174 ( 5.893 23.194 0.000) 23.931 18.310 ( 15.762 31.447 0.000) 35.176 21.431 ( 2.561 -19.746 -0.000) 19.911 ======================= Grid point 124 (65/147) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.440 ( -0.344 5.080 0.000) 5.092 3.755 ( -1.027 -0.935 0.000) 1.389 5.763 ( 21.468 25.505 0.000) 33.337 6.095 ( 11.623 16.059 0.000) 19.824 7.208 ( -20.829 -6.070 0.000) 21.696 7.594 ( 2.134 -11.855 -0.000) 12.045 8.198 ( 7.721 1.090 -0.000) 7.798 8.267 ( -12.634 1.398 0.000) 12.711 8.791 ( -12.189 0.443 0.000) 12.197 9.648 ( -9.059 -2.943 0.000) 9.525 10.347 ( 1.001 5.657 0.000) 5.744 10.663 ( 2.118 -3.302 -0.000) 3.923 10.669 ( 1.989 0.842 -0.000) 2.160 11.409 ( 6.350 11.337 0.000) 12.994 11.857 ( 10.561 7.500 -0.000) 12.953 12.663 ( -12.388 -22.367 -0.000) 25.569 13.269 ( 32.272 22.326 -0.000) 39.242 14.118 ( 33.246 -3.349 -0.000) 33.414 14.411 ( 18.294 -0.108 -0.000) 18.294 14.912 ( 22.411 7.030 -0.000) 23.488 15.101 ( 8.600 -2.547 -0.000) 8.969 15.781 ( 5.534 22.373 0.000) 23.048 19.184 ( 15.093 24.746 0.000) 28.985 21.117 ( 4.069 -19.042 -0.000) 19.472 ======================= Grid point 125 (66/147) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.517 ( 3.520 -0.022 -0.000) 3.520 3.687 ( 0.192 -4.608 -0.000) 4.612 6.385 ( -1.898 7.789 0.000) 8.017 6.402 ( -8.180 9.830 0.000) 12.789 6.908 ( 2.145 5.109 0.000) 5.541 7.309 ( 3.432 -12.092 -0.000) 12.570 8.104 ( -3.816 -2.869 0.000) 4.774 8.235 ( -1.397 -6.279 -0.000) 6.433 8.692 ( -0.989 7.980 0.000) 8.041 9.336 ( -12.543 -5.427 0.000) 13.667 10.562 ( 7.660 3.513 -0.000) 8.427 10.670 ( 3.193 -3.242 -0.000) 4.550 10.741 ( 2.785 7.223 0.000) 7.742 11.836 ( 9.476 7.433 -0.000) 12.043 11.934 ( -14.570 -18.180 -0.000) 23.298 12.148 ( 7.550 1.134 -0.000) 7.635 14.233 ( 28.609 9.048 -0.000) 30.006 14.574 ( 27.929 -12.630 -0.000) 30.652 14.730 ( 12.149 0.470 -0.000) 12.158 14.994 ( -0.141 -2.341 -0.000) 2.346 15.611 ( 29.237 -2.318 -0.000) 29.329 16.159 ( 3.512 4.062 0.000) 5.369 19.889 ( 13.161 17.592 0.000) 21.970 20.804 ( 0.057 -17.091 -0.000) 17.091 ======================= Grid point 126 (67/147) ======================= q-point: ( 0.08 -0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.595 ( 2.544 -3.947 0.000) 4.696 3.595 ( 3.947 -2.544 0.000) 4.696 6.345 ( -8.049 7.500 0.000) 11.002 6.345 ( -7.500 8.049 0.000) 11.002 7.184 ( 0.842 -3.997 0.000) 4.085 7.184 ( 3.997 -0.842 0.000) 4.085 8.068 ( 1.570 -2.473 0.000) 2.929 8.068 ( 2.473 -1.570 0.000) 2.929 8.971 ( -10.652 -5.965 0.000) 12.208 8.971 ( 5.965 10.652 0.000) 12.208 10.652 ( 2.505 -2.596 0.000) 3.608 10.652 ( 2.596 -2.505 0.000) 3.608 11.211 ( -14.320 -14.475 0.000) 20.362 11.211 ( 14.475 14.320 0.000) 20.362 12.158 ( -0.170 -4.889 0.000) 4.892 12.158 ( 4.889 0.170 0.000) 4.892 14.674 ( 14.933 -16.937 0.000) 22.580 14.674 ( 16.937 -14.933 0.000) 22.580 14.916 ( 0.041 -6.197 -0.000) 6.198 14.916 ( 6.197 -0.041 -0.000) 6.198 16.059 ( 5.737 -14.981 0.000) 16.042 16.059 ( 14.981 -5.737 0.000) 16.042 20.416 ( -6.494 -11.824 0.000) 13.490 20.416 ( 11.824 6.494 0.000) 13.490 ======================= Grid point 134 (68/147) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.047 ( -0.000 -17.637 -0.605) 17.647 4.462 ( -0.000 -0.976 11.680) 11.721 5.135 ( 0.000 -8.991 -7.586) 11.764 5.955 ( 0.000 9.323 -11.460) 14.773 7.530 ( -0.000 -7.441 3.421) 8.190 7.832 ( -0.000 -10.375 4.229) 11.204 8.349 ( -0.000 -15.688 0.601) 15.700 8.715 ( 0.000 -2.725 -7.505) 7.984 9.089 ( -0.000 -9.702 4.628) 10.749 9.499 ( 0.000 0.927 -2.972) 3.113 9.678 ( -0.000 -4.359 1.984) 4.790 10.442 ( 0.000 -2.590 -0.917) 2.748 11.187 ( -0.000 -1.247 1.852) 2.233 11.490 ( -0.000 -3.109 2.389) 3.921 11.768 ( 0.000 0.700 -9.769) 9.794 12.027 ( 0.000 0.260 -2.422) 2.436 12.674 ( -0.000 -14.567 18.720) 23.720 12.855 ( -0.000 -14.011 4.303) 14.657 13.140 ( -0.000 1.599 3.940) 4.251 13.721 ( 0.000 9.874 -5.165) 11.144 15.078 ( 0.000 6.463 -2.575) 6.957 15.655 ( -0.000 -12.213 -3.078) 12.595 19.094 ( 0.000 -14.903 -9.621) 17.739 20.412 ( -0.000 5.400 9.905) 11.281 ======================= Grid point 135 (69/147) ======================= q-point: (-0.51 -0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.730 ( 10.380 -22.984 5.002) 25.711 4.344 ( -7.765 -2.330 1.676) 8.279 5.060 ( 17.166 -16.516 -4.342) 24.214 6.037 ( -4.267 1.579 -28.411) 28.773 7.288 ( -0.196 -13.633 9.997) 16.907 7.570 ( 2.083 -16.180 8.858) 18.563 8.004 ( -0.667 -20.886 -7.107) 22.072 8.322 ( -12.176 -0.116 1.552) 12.275 9.044 ( 5.360 -13.211 1.529) 14.339 9.509 ( 1.665 -2.874 -2.592) 4.213 9.645 ( 6.825 -4.821 3.863) 9.206 10.399 ( 5.165 -9.993 10.338) 15.278 11.081 ( -5.386 0.724 -2.038) 5.805 11.405 ( -8.559 -1.361 5.719) 10.383 11.710 ( -10.735 -4.794 -6.074) 13.233 11.891 ( 13.602 -5.068 -8.298) 16.720 12.640 ( 10.467 -12.265 9.518) 18.723 12.816 ( 25.047 -12.685 9.262) 29.565 13.347 ( 12.795 2.265 3.997) 13.594 13.954 ( 8.288 4.527 2.858) 9.867 15.211 ( -2.512 7.253 -3.198) 8.316 15.389 ( 2.437 -14.841 -6.725) 16.475 18.748 ( 7.952 -25.842 -17.158) 32.022 20.548 ( 5.089 1.432 19.483) 20.187 ======================= Grid point 136 (70/147) ======================= q-point: (-0.51 -0.09 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 17.055 -20.134 12.071) 29.017 4.142 ( -0.796 -6.469 -16.307) 17.561 5.096 ( 15.848 -14.225 7.906) 22.716 5.897 ( -3.164 -3.804 -36.018) 36.356 7.141 ( 18.345 -18.907 11.313) 28.670 7.309 ( -2.469 -7.467 14.808) 16.767 7.599 ( 1.349 -13.858 -14.538) 20.130 8.348 ( 7.290 -0.490 -3.751) 8.213 8.830 ( -0.787 -8.439 5.203) 9.945 9.463 ( 1.081 -2.803 5.223) 6.025 9.669 ( 5.591 -6.704 4.881) 10.001 10.262 ( 12.137 -17.548 13.496) 25.247 10.989 ( -4.246 -0.080 -2.441) 4.898 11.252 ( -6.705 4.927 6.361) 10.473 11.566 ( -2.339 -0.040 -9.842) 10.116 12.020 ( 14.791 -11.541 -7.361) 20.153 12.651 ( 12.098 -10.385 8.285) 17.968 13.024 ( 24.153 -18.323 10.232) 31.997 13.606 ( 7.868 0.250 1.417) 7.998 14.192 ( 18.408 -9.825 7.016) 22.014 15.121 ( -5.698 -1.319 -6.660) 8.863 15.324 ( 0.162 0.845 -4.135) 4.224 18.463 ( 17.948 -26.456 -21.284) 38.406 20.637 ( 9.528 -7.326 25.762) 28.427 ======================= Grid point 142 (71/147) ======================= q-point: ( 0.49 -0.09 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.806 ( -6.000 14.158 7.673) 17.185 4.056 ( -16.829 6.887 -16.556) 24.592 5.102 ( -11.470 6.488 39.050) 41.213 5.803 ( -13.518 12.477 -3.267) 18.683 7.234 ( 8.468 -16.656 -1.901) 18.782 7.399 ( 7.191 -14.910 -19.944) 25.919 8.075 ( -10.884 11.520 -0.014) 15.848 8.404 ( -1.534 10.199 9.562) 14.064 8.882 ( -3.179 -9.444 -0.529) 9.978 9.505 ( 4.882 -5.754 -5.501) 9.339 9.972 ( -4.405 0.236 -6.523) 7.874 10.914 ( -0.740 3.216 6.760) 7.523 10.971 ( -4.368 1.245 5.975) 7.505 11.223 ( -3.958 15.994 -7.971) 18.303 11.489 ( -12.328 -0.782 1.292) 12.420 12.545 ( -6.864 13.146 -3.559) 15.251 13.520 ( -11.616 22.206 -15.219) 29.320 13.649 ( -5.357 9.000 12.120) 16.018 14.186 ( -20.928 24.946 -3.251) 32.724 14.705 ( 5.143 22.983 -4.048) 23.897 15.106 ( -3.708 -2.151 -3.151) 5.320 15.443 ( -20.049 8.353 7.193) 22.879 18.953 ( -23.384 17.475 12.284) 31.672 21.150 ( 8.268 2.747 -13.021) 15.667 ======================= Grid point 146 (72/147) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.000 0.000 -49.864) 49.864 1.100 ( 0.000 0.000 -49.864) 49.864 1.332 ( 0.000 0.000 -58.974) 58.974 4.989 ( 0.000 0.000 -4.552) 4.552 6.888 ( -0.000 -0.000 6.150) 6.150 6.888 ( -0.000 -0.000 6.150) 6.150 7.030 ( -0.000 -0.000 14.164) 14.164 8.478 ( -0.000 -0.000 3.817) 3.817 8.478 ( -0.000 -0.000 3.817) 3.817 9.260 ( 0.000 0.000 -2.200) 2.200 9.260 ( 0.000 0.000 -2.200) 2.200 10.804 ( -0.000 -0.000 23.646) 23.646 11.377 ( -0.000 -0.000 5.095) 5.095 11.377 ( -0.000 -0.000 5.095) 5.095 11.845 ( 0.000 0.000 -4.608) 4.608 11.845 ( 0.000 0.000 -4.608) 4.608 12.598 ( -0.000 -0.000 3.182) 3.182 12.803 ( -0.000 -0.000 17.355) 17.355 13.910 ( -0.000 -0.000 7.358) 7.358 13.910 ( -0.000 -0.000 7.358) 7.358 15.286 ( 0.000 0.000 -24.362) 24.362 15.397 ( 0.000 0.000 -6.189) 6.189 15.397 ( 0.000 0.000 -6.189) 6.189 19.570 ( -0.000 -0.000 7.541) 7.541 ======================= Grid point 149 (73/147) ======================= q-point: (-0.10 -0.10 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.238 ( 10.884 10.884 -17.165) 23.055 4.039 ( 5.618 5.618 -34.535) 35.437 4.311 ( 24.583 24.583 29.975) 45.903 5.550 ( 12.814 12.814 -1.166) 18.158 7.246 ( 22.290 22.290 -11.123) 33.428 7.501 ( 5.098 5.098 -5.926) 9.333 8.159 ( -9.922 -9.922 25.181) 28.827 8.188 ( 1.946 1.946 -3.439) 4.404 8.871 ( -1.507 -1.507 -3.519) 4.115 9.775 ( -4.796 -4.796 7.915) 10.423 10.109 ( -0.500 -0.500 8.624) 8.653 10.663 ( 10.097 10.097 -11.654) 18.431 10.805 ( -3.663 -3.663 -2.227) 5.639 11.232 ( 0.378 0.378 -4.247) 4.280 11.464 ( 0.299 0.299 10.726) 10.735 12.245 ( 21.679 21.679 1.074) 30.677 13.472 ( -7.845 -7.845 -6.659) 12.940 13.665 ( 19.931 19.931 21.661) 35.549 13.776 ( 22.428 22.428 0.421) 31.721 14.522 ( 20.730 20.730 -13.312) 32.197 14.950 ( 5.465 5.465 2.316) 8.068 15.214 ( -0.926 -0.926 -0.333) 1.351 18.228 ( 25.169 25.169 -8.140) 36.513 21.555 ( -5.431 -5.431 10.805) 13.257 ======================= Grid point 150 (74/147) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.557 ( 5.851 5.851 -15.687) 17.735 4.037 ( -0.819 -0.819 -22.643) 22.672 5.441 ( 25.711 25.711 21.135) 42.057 6.031 ( 9.538 9.538 -0.827) 13.515 6.974 ( -12.677 -12.677 3.484) 18.264 7.623 ( -14.214 -14.214 22.062) 29.846 8.141 ( 7.675 7.675 -9.501) 14.424 8.384 ( 6.047 6.047 -7.211) 11.186 8.681 ( -7.079 -7.079 -2.979) 10.445 9.499 ( -7.909 -7.909 6.551) 12.963 10.168 ( 3.619 3.619 8.067) 9.554 10.764 ( -1.817 -1.817 -5.377) 5.960 10.865 ( 4.816 4.816 -11.439) 13.313 11.388 ( 8.735 8.735 -2.806) 12.668 11.813 ( 12.166 12.166 6.833) 18.512 12.714 ( -10.447 -10.447 3.614) 15.210 13.552 ( 22.712 22.712 -14.875) 35.397 14.386 ( 15.687 15.687 21.020) 30.561 14.529 ( 12.642 12.642 -2.104) 18.001 15.056 ( 0.971 0.971 0.312) 1.409 15.390 ( 15.923 15.923 8.504) 24.070 15.458 ( 17.116 17.116 -12.016) 27.024 19.134 ( 20.200 20.200 -5.745) 29.139 21.312 ( -7.065 -7.065 5.607) 11.457 ======================= Grid point 151 (75/147) ======================= q-point: (-0.10 -0.10 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.744 ( 3.827 3.827 -16.569) 17.430 3.984 ( -1.990 -1.990 -20.436) 20.629 6.191 ( 7.352 7.352 9.568) 14.129 6.214 ( -0.224 -0.224 -0.705) 0.773 6.604 ( -0.320 -0.320 16.315) 16.322 7.167 ( -8.056 -8.056 22.911) 25.587 8.252 ( 0.080 0.080 -9.428) 9.429 8.411 ( -5.497 -5.497 -6.580) 10.185 8.608 ( 6.055 6.055 -1.956) 8.784 9.182 ( -7.820 -7.820 6.345) 12.750 10.381 ( 6.300 6.300 10.247) 13.578 10.681 ( -2.013 -2.013 -0.155) 2.851 11.058 ( 5.791 5.791 -19.006) 20.695 11.864 ( 12.189 12.189 -1.349) 17.290 12.083 ( -17.483 -17.483 -7.368) 25.799 12.183 ( 5.345 5.345 3.334) 8.261 14.486 ( 19.432 19.432 -5.238) 27.975 14.844 ( 4.515 4.515 -1.274) 6.511 14.868 ( 7.537 7.537 13.967) 17.569 15.031 ( -0.704 -0.704 1.011) 1.419 16.009 ( 12.547 12.547 6.433) 18.874 16.071 ( 11.323 11.323 -8.068) 17.930 19.858 ( 16.411 16.411 -3.002) 23.402 20.962 ( -10.674 -10.674 2.825) 15.357 ======================= Grid point 152 (76/147) ======================= q-point: (-0.10 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.880 ( -2.941 -2.941 -18.530) 18.991 3.880 ( 2.941 2.941 -18.530) 18.991 6.174 ( -0.446 -0.446 -0.166) 0.653 6.174 ( 0.446 0.446 -0.166) 0.653 6.888 ( -7.495 -7.495 25.257) 27.391 6.888 ( 7.495 7.495 25.257) 27.391 8.270 ( -1.429 -1.429 -9.540) 9.751 8.270 ( 1.429 1.429 -9.540) 9.751 8.879 ( -7.303 -7.303 3.476) 10.897 8.879 ( 7.303 7.303 3.476) 10.897 10.585 ( -2.936 -2.936 6.576) 7.777 10.585 ( 2.936 2.936 6.576) 7.777 11.438 ( -13.622 -13.622 -15.937) 25.002 11.438 ( 13.622 13.622 -15.937) 25.002 12.207 ( -4.170 -4.170 0.623) 5.930 12.207 ( 4.170 4.170 0.623) 5.930 14.950 ( -1.315 -1.315 1.073) 2.147 14.950 ( 1.315 1.315 1.073) 2.147 14.980 ( -4.515 -4.515 3.263) 7.171 14.980 ( 4.515 4.515 3.263) 7.171 16.287 ( -0.312 -0.312 -0.800) 0.914 16.287 ( 0.312 0.312 -0.800) 0.914 20.465 ( -13.929 -13.929 0.050) 19.699 20.465 ( 13.929 13.929 0.050) 19.699 ======================= Grid point 159 (77/147) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.663 ( 0.000 1.120 -19.689) 19.720 4.250 ( -0.000 -2.759 17.561) 17.777 4.748 ( 0.000 24.886 6.869) 25.816 5.074 ( -0.000 24.327 13.130) 27.644 7.665 ( -0.000 23.100 9.461) 24.963 7.768 ( 0.000 -0.126 -4.922) 4.923 8.517 ( -0.000 2.878 1.635) 3.310 9.078 ( 0.000 -4.817 -23.302) 23.795 9.234 ( 0.000 1.208 -1.157) 1.672 9.375 ( 0.000 5.463 1.550) 5.679 9.687 ( -0.000 -0.423 2.685) 2.718 10.915 ( 0.000 -2.128 -14.128) 14.287 11.209 ( -0.000 10.096 12.259) 15.881 11.250 ( -0.000 -2.257 -0.690) 2.360 11.601 ( 0.000 6.244 -3.297) 7.060 11.994 ( 0.000 3.303 -0.503) 3.342 12.648 ( -0.000 -4.539 9.207) 10.265 13.239 ( -0.000 -8.146 -0.578) 8.166 13.421 ( -0.000 -9.068 -0.595) 9.088 13.600 ( 0.000 6.220 -9.543) 11.391 14.980 ( -0.000 -1.473 1.332) 1.986 15.517 ( 0.000 19.339 3.060) 19.580 18.684 ( 0.000 27.340 6.542) 28.112 20.818 ( -0.000 -20.635 -6.254) 21.562 ======================= Grid point 160 (78/147) ======================= q-point: ( 0.31 -0.11 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.502 ( -2.835 -10.543 -8.107) 13.598 4.153 ( -2.588 -3.902 18.704) 19.281 5.247 ( 11.274 15.914 -5.147) 20.170 5.748 ( 16.303 19.727 5.854) 26.252 7.629 ( -7.830 -8.771 -2.830) 12.093 7.856 ( -4.023 -2.394 6.942) 8.373 8.361 ( -12.359 2.542 0.354) 12.623 8.650 ( -20.227 -6.317 -12.462) 24.583 9.288 ( -4.043 1.380 2.716) 5.063 9.559 ( 12.001 0.766 -1.446) 12.112 9.892 ( 14.801 -3.095 -2.807) 15.379 10.716 ( -8.339 -7.709 -6.150) 12.915 11.187 ( -1.055 4.654 -5.747) 7.470 11.261 ( -11.216 -0.362 7.300) 13.387 11.786 ( 4.924 8.708 3.288) 10.530 12.121 ( 8.513 -4.286 -9.374) 13.369 12.764 ( 20.022 -4.839 19.263) 28.202 13.057 ( 4.422 -9.312 0.327) 10.314 13.419 ( 21.869 -7.427 0.734) 23.107 13.906 ( 14.676 1.930 -8.286) 16.964 15.005 ( 0.308 2.958 -0.360) 2.996 15.821 ( 4.825 4.791 -0.138) 6.801 19.203 ( 7.374 15.984 2.909) 17.842 20.484 ( 3.277 -15.316 -2.336) 15.836 ======================= Grid point 161 (79/147) ======================= q-point: (-0.69 -0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( 3.204 -14.895 -1.616) 15.322 4.012 ( -3.042 -4.008 23.165) 23.705 5.764 ( 19.740 2.366 -17.574) 26.535 6.369 ( 12.288 9.847 -6.304) 16.962 7.198 ( -11.798 -6.706 3.979) 14.141 7.493 ( -10.049 -14.284 13.746) 22.226 8.063 ( -17.135 -2.608 -15.596) 23.317 8.417 ( -0.018 2.966 0.064) 2.967 9.108 ( -8.879 -4.585 6.058) 11.686 9.686 ( -3.987 -3.095 -5.184) 7.235 10.001 ( 9.970 -7.615 -7.513) 14.623 10.522 ( 7.300 -8.319 10.779) 15.450 10.962 ( -11.006 2.200 7.148) 13.306 11.355 ( 9.609 -3.336 -13.556) 16.948 11.966 ( -1.538 -13.014 -3.865) 13.662 12.080 ( 6.187 7.719 7.600) 12.475 12.997 ( 18.582 -10.904 0.362) 21.548 13.335 ( 30.644 -5.882 13.283) 33.913 13.835 ( 27.524 -5.595 -2.230) 28.175 14.220 ( 21.410 -4.728 -3.015) 22.132 15.074 ( -1.657 4.666 -0.533) 4.980 15.861 ( 5.531 -11.485 -2.525) 12.995 19.549 ( 11.989 -2.143 -7.276) 14.187 20.369 ( 6.727 -5.863 7.686) 11.777 ======================= Grid point 162 (80/147) ======================= q-point: (-0.69 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.072 ( 10.424 -14.806 0.750) 18.123 3.900 ( -1.377 -1.971 26.055) 26.165 6.014 ( 16.680 -14.169 -24.176) 32.611 6.569 ( 2.222 1.819 -15.452) 15.716 6.963 ( -11.611 2.211 0.787) 11.846 7.243 ( 6.635 -6.307 17.269) 19.545 7.775 ( -6.580 -0.087 -9.887) 11.876 8.494 ( -3.182 3.872 9.802) 11.008 8.912 ( 0.444 -1.387 -4.356) 4.593 9.376 ( -11.357 -5.099 0.854) 12.478 10.036 ( 8.466 -7.767 -7.824) 13.900 10.556 ( 14.332 -12.771 15.836) 24.885 10.991 ( 3.542 6.524 0.791) 7.465 11.297 ( 2.656 -14.798 -3.649) 15.471 11.780 ( -0.506 -1.675 -10.404) 10.550 12.287 ( 3.467 2.217 10.045) 10.856 13.145 ( 22.021 -16.610 -2.986) 27.744 13.665 ( 28.170 -21.543 16.351) 39.051 14.165 ( 21.576 -11.593 -9.778) 26.373 14.577 ( 19.628 -5.780 5.847) 21.280 15.150 ( 2.306 3.939 -5.336) 7.022 15.617 ( 2.893 -18.026 -0.577) 18.266 19.628 ( 14.023 -13.492 -17.469) 26.150 20.448 ( 8.029 -4.144 17.855) 20.011 ======================= Grid point 171 (81/147) ======================= q-point: (-0.28 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( -0.000 -16.501 -1.634) 16.582 3.066 ( 0.000 -36.208 -31.606) 48.062 4.531 ( 0.000 -38.688 -34.675) 51.953 5.089 ( 0.000 -8.099 -7.937) 11.339 5.655 ( 0.000 3.194 -22.381) 22.608 7.034 ( -0.000 -14.310 11.499) 18.358 7.479 ( -0.000 -24.403 8.418) 25.814 8.535 ( -0.000 -8.242 5.617) 9.973 8.701 ( -0.000 -6.516 13.367) 14.870 9.355 ( 0.000 -1.613 -3.325) 3.696 9.539 ( -0.000 -2.434 11.914) 12.160 10.189 ( -0.000 -10.177 22.477) 24.673 11.246 ( -0.000 0.362 5.123) 5.136 11.469 ( -0.000 -2.277 7.772) 8.098 11.578 ( 0.000 7.106 -4.016) 8.163 11.949 ( 0.000 0.167 -4.695) 4.698 12.097 ( -0.000 5.806 6.045) 8.382 12.484 ( -0.000 -6.179 3.998) 7.360 13.594 ( -0.000 5.465 9.219) 10.717 13.728 ( 0.000 -10.282 -3.911) 11.001 15.070 ( 0.000 8.815 -9.023) 12.614 15.430 ( 0.000 6.157 -7.313) 9.560 16.878 ( 0.000 -36.454 -20.632) 41.888 20.748 ( -0.000 -25.365 39.464) 46.913 ======================= Grid point 172 (82/147) ======================= q-point: (-0.28 -0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 5.300 -5.300 -17.209) 18.771 2.539 ( 16.746 -16.746 -40.573) 46.979 3.983 ( 48.457 -48.457 -41.492) 80.111 5.045 ( -0.644 0.644 0.592) 1.087 5.815 ( -22.263 22.263 -15.375) 35.039 7.032 ( 8.213 -8.213 7.143) 13.635 7.074 ( 16.397 -16.397 12.481) 26.334 8.440 ( -0.372 0.372 3.340) 3.381 8.566 ( 7.796 -7.796 9.692) 14.679 9.357 ( 2.683 -2.683 -4.023) 5.529 9.541 ( 8.443 -8.443 13.444) 17.980 10.072 ( 0.138 -0.138 29.990) 29.991 11.225 ( -2.241 2.241 4.607) 5.592 11.363 ( 4.197 -4.197 7.752) 9.764 11.757 ( -10.352 10.352 -6.152) 15.879 11.917 ( -3.900 3.900 0.696) 5.559 12.333 ( -0.009 0.009 1.364) 1.364 12.359 ( 2.031 -2.031 7.451) 7.985 13.605 ( 2.165 -2.165 -3.677) 4.785 13.720 ( 0.180 -0.180 8.511) 8.515 15.290 ( -7.424 7.424 -10.514) 14.859 15.377 ( -3.980 3.980 -5.919) 8.168 16.489 ( 22.028 -22.028 -23.361) 38.938 20.363 ( 29.771 -29.771 40.513) 58.429 ======================= Grid point 176 (83/147) ======================= q-point: (-0.28 -0.12 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.885 ( 1.588 10.505 -12.752) 16.598 4.281 ( 5.954 3.497 8.303) 10.799 5.383 ( 15.494 9.144 -20.153) 27.015 6.058 ( 11.198 10.230 6.039) 16.325 7.046 ( -9.263 -19.625 4.852) 22.237 7.304 ( -3.021 -22.942 12.191) 26.155 8.193 ( 2.036 7.282 1.612) 7.732 8.359 ( -3.979 6.758 -5.726) 9.710 8.972 ( 4.251 -12.117 -2.310) 13.047 9.442 ( -1.694 -9.407 3.910) 10.327 10.050 ( 2.858 1.143 5.612) 6.401 10.844 ( -4.203 -4.331 -4.163) 7.332 11.091 ( 5.525 11.279 -11.428) 16.981 11.336 ( 5.925 16.034 6.397) 18.252 11.775 ( 14.749 2.996 -0.158) 15.050 12.504 ( -9.355 2.468 4.950) 10.867 13.712 ( 3.900 23.231 10.897) 25.954 13.799 ( 11.698 23.881 -13.962) 30.035 14.446 ( 1.490 19.419 -3.484) 19.785 14.688 ( 6.424 29.518 10.990) 32.146 15.085 ( -3.235 3.208 1.482) 4.791 15.860 ( 17.500 7.322 -3.347) 19.263 19.395 ( 20.083 13.533 -8.579) 25.692 20.921 ( -13.601 5.608 8.268) 16.876 ======================= Grid point 177 (84/147) ======================= q-point: (-0.28 -0.12 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.057 ( -2.319 9.000 -19.826) 21.897 4.347 ( -2.510 1.061 -5.750) 6.363 5.902 ( 11.397 12.487 7.926) 18.672 6.291 ( 0.717 1.153 8.173) 8.285 6.536 ( -2.724 -16.211 1.090) 16.475 6.801 ( -2.361 -19.558 12.834) 23.512 8.288 ( -3.286 6.378 -5.812) 9.233 8.451 ( 1.240 4.379 -1.270) 4.725 8.789 ( 1.042 -8.802 -1.631) 9.012 9.167 ( -1.733 -12.415 2.889) 12.864 10.150 ( -0.249 5.513 4.308) 7.001 10.734 ( 1.346 -3.218 0.220) 3.495 11.408 ( 2.686 9.959 -15.961) 19.004 11.718 ( 0.687 13.995 8.051) 16.160 12.083 ( -6.424 3.616 -1.255) 7.477 12.201 ( 1.808 -5.539 -2.256) 6.248 14.164 ( -6.120 24.127 0.404) 24.895 14.571 ( 7.345 22.316 0.859) 23.509 14.735 ( 0.696 12.001 -0.070) 12.021 15.033 ( 1.163 0.625 -1.058) 1.692 15.402 ( -6.787 30.363 3.979) 31.366 16.217 ( 2.209 8.228 -0.833) 8.560 19.923 ( 5.769 11.918 -0.652) 13.257 20.779 ( -5.628 0.798 0.475) 5.704 ======================= Grid point 178 (85/147) ======================= q-point: ( 0.72 -0.12 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.143 ( -7.547 7.547 -23.108) 25.453 4.304 ( -1.428 1.428 -8.048) 8.298 6.196 ( -1.331 1.331 17.723) 17.823 6.255 ( -2.892 2.892 7.898) 8.894 6.402 ( 7.801 -7.801 -1.326) 11.112 6.494 ( 8.762 -8.762 13.587) 18.389 8.342 ( -3.117 3.117 -8.190) 9.301 8.499 ( 2.057 -2.057 -4.028) 4.968 8.735 ( -0.689 0.689 4.826) 4.924 8.984 ( 5.697 -5.697 -0.701) 8.087 10.210 ( -6.037 6.037 3.651) 9.285 10.731 ( 5.400 -5.400 2.931) 8.179 11.642 ( -2.454 2.454 -0.737) 3.547 11.713 ( -5.468 5.468 -18.024) 19.613 11.935 ( -9.743 9.743 3.996) 14.347 12.308 ( 4.583 -4.583 -0.315) 6.489 14.357 ( -17.065 17.065 -2.452) 24.258 14.770 ( -7.833 7.833 3.292) 11.556 14.976 ( -0.264 0.264 -1.540) 1.585 15.059 ( 0.271 -0.271 5.773) 5.786 15.649 ( -23.209 23.209 -3.188) 32.978 16.308 ( -7.692 7.692 0.531) 10.891 20.086 ( -10.831 10.831 6.919) 16.808 20.742 ( 5.482 -5.482 -6.776) 10.296 ======================= Grid point 183 (86/147) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.940 ( 0.000 42.713 0.000) 42.713 3.188 ( 0.000 45.809 0.000) 45.809 4.058 ( 0.000 14.660 0.000) 14.660 4.300 ( 0.000 0.829 0.000) 0.829 5.834 ( 0.000 50.146 0.000) 50.146 7.571 ( 0.000 12.486 0.000) 12.486 8.084 ( 0.000 19.855 0.000) 19.855 8.890 ( 0.000 11.747 0.000) 11.747 9.277 ( 0.000 0.713 0.000) 0.713 9.282 ( 0.000 15.491 0.000) 15.491 10.033 ( -0.000 -17.252 -0.000) 17.252 10.488 ( 0.000 4.903 0.000) 4.903 11.101 ( -0.000 -4.464 -0.000) 4.464 11.364 ( -0.000 -2.348 -0.000) 2.348 11.850 ( 0.000 2.712 0.000) 2.712 11.926 ( -0.000 -15.549 -0.000) 15.549 12.530 ( 0.000 7.593 0.000) 7.593 12.926 ( 0.000 24.978 0.000) 24.978 13.630 ( 0.000 16.620 0.000) 16.620 13.664 ( -0.000 -10.021 -0.000) 10.021 14.725 ( 0.000 1.897 0.000) 1.897 15.117 ( -0.000 -5.491 -0.000) 5.491 17.214 ( 0.000 39.886 0.000) 39.886 21.818 ( -0.000 -21.227 -0.000) 21.227 ======================= Grid point 184 (87/147) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.561 ( -19.854 20.897 0.000) 28.825 3.680 ( 2.850 18.438 0.000) 18.657 4.500 ( 7.506 20.139 0.000) 21.492 4.785 ( 34.994 13.305 -0.000) 37.438 6.910 ( 8.375 42.340 0.000) 43.161 7.829 ( 5.475 7.146 0.000) 9.002 8.164 ( -18.323 3.376 0.000) 18.632 9.027 ( -5.511 11.407 0.000) 12.669 9.074 ( -16.980 -3.754 0.000) 17.390 9.786 ( 4.350 -10.908 -0.000) 11.743 9.815 ( 22.521 7.167 -0.000) 23.633 10.655 ( -6.202 14.026 0.000) 15.336 11.052 ( -4.375 -4.891 -0.000) 6.562 11.205 ( -5.600 1.191 0.000) 5.726 11.641 ( -3.496 -4.327 -0.000) 5.563 12.001 ( 7.606 9.477 0.000) 12.152 12.798 ( 18.474 0.455 -0.000) 18.479 13.453 ( -0.863 -11.971 -0.000) 12.002 13.600 ( 19.065 20.063 0.000) 27.676 13.788 ( 9.806 -4.948 -0.000) 10.984 15.051 ( 3.093 -4.639 -0.000) 5.576 15.057 ( 5.187 23.044 0.000) 23.620 18.059 ( 8.890 34.399 0.000) 35.529 21.381 ( 1.989 -22.980 -0.000) 23.066 ======================= Grid point 185 (88/147) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.521 ( -8.476 5.587 0.000) 10.152 3.791 ( -2.479 -0.327 0.000) 2.501 5.344 ( 19.329 28.762 0.000) 34.654 5.710 ( 26.475 15.911 -0.000) 30.889 7.552 ( 1.288 6.062 0.000) 6.198 7.658 ( -21.932 -8.275 0.000) 23.441 8.070 ( 3.344 6.530 0.000) 7.337 8.588 ( -18.498 -4.441 0.000) 19.023 9.014 ( -9.678 2.451 0.000) 9.984 9.745 ( 0.633 -0.750 -0.000) 0.981 10.266 ( 11.226 1.846 -0.000) 11.376 10.687 ( -7.226 5.729 0.000) 9.222 10.712 ( -8.257 -7.260 0.000) 10.995 11.323 ( 2.967 8.727 0.000) 9.217 11.689 ( 5.843 5.604 -0.000) 8.096 12.665 ( 27.117 18.981 -0.000) 33.100 12.827 ( -2.386 -21.942 -0.000) 22.072 13.496 ( 25.785 -2.556 -0.000) 25.911 14.003 ( 21.618 -4.581 -0.000) 22.098 14.364 ( 26.999 8.152 -0.000) 28.203 15.034 ( 2.346 -2.826 -0.000) 3.673 15.659 ( 6.602 21.791 0.000) 22.769 18.900 ( 12.930 27.150 0.000) 30.072 21.012 ( 5.574 -21.497 -0.000) 22.208 ======================= Grid point 186 (89/147) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.476 ( -0.044 -1.256 -0.000) 1.257 3.692 ( -0.861 -5.364 -0.000) 5.433 6.219 ( 15.731 19.930 0.000) 25.390 6.418 ( 10.552 15.761 0.000) 18.967 7.079 ( -16.400 -6.925 0.000) 17.802 7.292 ( -5.470 -16.774 -0.000) 17.643 8.217 ( 2.099 0.722 -0.000) 2.220 8.244 ( -9.906 -3.551 0.000) 10.523 8.820 ( -10.431 2.326 0.000) 10.687 9.600 ( -12.987 -2.536 0.000) 13.232 10.433 ( 5.604 1.853 -0.000) 5.903 10.575 ( 5.563 -5.689 -0.000) 7.957 10.708 ( 0.502 3.928 0.000) 3.960 11.646 ( 8.031 10.959 0.000) 13.587 11.969 ( 9.560 3.701 -0.000) 10.251 12.210 ( -11.624 -21.952 -0.000) 24.839 13.615 ( 32.452 11.141 -0.000) 34.311 13.951 ( 32.203 -12.455 -0.000) 34.527 14.405 ( 20.712 -0.555 -0.000) 20.719 14.928 ( 18.701 -4.857 -0.000) 19.322 15.062 ( 12.301 -0.974 -0.000) 12.340 16.073 ( 5.311 5.366 0.000) 7.550 19.627 ( 13.206 18.852 0.000) 23.018 20.734 ( 5.984 -18.383 -0.000) 19.332 ======================= Grid point 187 (90/147) ======================= q-point: ( 0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.483 ( 5.293 -3.058 -0.000) 6.113 3.566 ( 1.493 -7.283 -0.000) 7.434 6.511 ( -8.219 6.088 0.000) 10.228 6.576 ( -14.299 6.639 0.000) 15.766 7.014 ( 9.332 3.401 -0.000) 9.933 7.108 ( 10.843 -7.777 -0.000) 13.343 8.041 ( -2.389 -2.431 -0.000) 3.408 8.114 ( -4.389 -5.386 -0.000) 6.947 8.870 ( 2.904 9.931 0.000) 10.347 9.221 ( -13.996 -6.162 0.000) 15.293 10.555 ( 6.430 -3.142 -0.000) 7.157 10.584 ( 5.420 -5.539 -0.000) 7.749 10.954 ( 9.434 12.205 0.000) 15.426 11.510 ( -13.075 -18.741 -0.000) 22.851 12.018 ( 6.719 5.573 -0.000) 8.729 12.130 ( 4.135 -2.474 -0.000) 4.819 14.220 ( 25.597 -10.687 -0.000) 27.738 14.254 ( 27.889 -18.830 -0.000) 33.651 14.728 ( 12.844 -0.696 -0.000) 12.863 14.911 ( 1.087 -7.301 -0.000) 7.381 15.551 ( 29.643 -1.313 -0.000) 29.672 16.026 ( 1.437 -16.715 -0.000) 16.777 20.158 ( 12.411 8.652 -0.000) 15.129 20.489 ( 0.984 -14.161 -0.000) 14.195 ======================= Grid point 195 (91/147) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( -0.000 -23.522 0.226) 23.523 4.473 ( -0.000 2.307 13.961) 14.150 4.831 ( 0.000 -20.849 -16.413) 26.534 6.087 ( 0.000 3.803 -24.234) 24.531 7.336 ( -0.000 -11.915 8.643) 14.720 7.477 ( -0.000 -28.600 -2.176) 28.683 7.985 ( -0.000 -17.959 6.459) 19.085 8.603 ( 0.000 -7.448 -3.020) 8.038 8.861 ( -0.000 -12.531 5.357) 13.628 9.496 ( 0.000 -1.083 -3.153) 3.334 9.582 ( -0.000 -4.603 2.266) 5.131 10.347 ( -0.000 -8.593 8.780) 12.285 11.164 ( -0.000 -1.000 2.993) 3.156 11.438 ( 0.000 -1.660 -0.663) 1.787 11.738 ( 0.000 -2.898 -12.772) 13.097 12.031 ( 0.000 0.226 -3.443) 3.451 12.289 ( -0.000 -20.362 17.613) 26.923 12.646 ( -0.000 -8.466 4.499) 9.587 13.200 ( -0.000 4.152 6.232) 7.488 13.878 ( -0.000 4.619 3.452) 5.766 15.237 ( 0.000 9.048 -4.350) 10.039 15.364 ( 0.000 -14.269 -6.716) 15.771 18.666 ( 0.000 -26.831 -17.071) 31.802 20.495 ( -0.000 0.713 19.722) 19.735 ======================= Grid point 196 (92/147) ======================= q-point: (-0.47 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 10.297 -18.144 0.296) 20.864 4.210 ( -6.254 -14.055 -18.645) 24.172 4.780 ( 15.449 -7.523 9.670) 19.718 6.023 ( -7.932 -2.248 -32.195) 33.234 6.773 ( 13.749 -40.332 -1.327) 42.632 7.237 ( 11.310 -14.925 5.218) 19.440 7.605 ( -3.018 -17.727 4.606) 18.563 8.338 ( -5.589 1.430 5.275) 7.817 8.764 ( 7.544 -14.236 4.758) 16.799 9.451 ( -0.442 -2.716 -0.042) 2.752 9.554 ( 4.876 -4.139 3.933) 7.508 10.104 ( 4.625 -19.079 15.958) 25.299 11.094 ( -4.957 0.610 1.024) 5.098 11.388 ( -4.539 -1.086 7.184) 8.567 11.662 ( -9.076 -0.020 -7.437) 11.733 11.785 ( 7.138 -3.273 -10.018) 12.729 12.416 ( 15.651 -9.402 6.507) 19.382 12.597 ( 13.788 -9.462 6.720) 18.022 13.415 ( 10.151 4.064 6.328) 12.634 13.930 ( 7.516 -7.245 7.001) 12.570 15.184 ( -0.636 -2.445 -8.249) 8.627 15.370 ( -4.048 6.571 -4.679) 9.025 18.169 ( 10.809 -31.219 -21.831) 39.598 20.459 ( 7.248 -10.989 27.959) 30.903 ======================= Grid point 197 (93/147) ======================= q-point: (-0.47 -0.13 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 12.019 -12.019 3.540) 17.362 3.969 ( 10.008 -10.008 -31.823) 34.828 4.885 ( 7.061 -7.061 18.857) 21.338 5.862 ( -1.338 1.338 -31.809) 31.865 6.510 ( 37.923 -37.923 -5.240) 53.886 7.230 ( 4.662 -4.662 15.814) 17.134 7.340 ( 11.431 -11.431 -7.349) 17.758 8.350 ( -0.153 0.153 0.013) 0.217 8.664 ( 8.221 -8.221 7.580) 13.879 9.414 ( 1.750 -1.750 10.648) 10.931 9.556 ( 4.707 -4.707 4.808) 8.212 9.927 ( 14.723 -14.723 13.080) 24.589 11.030 ( -3.737 3.737 0.014) 5.285 11.324 ( -1.857 1.857 8.875) 9.255 11.615 ( -4.416 4.416 -9.993) 11.783 11.828 ( 6.118 -6.118 -8.462) 12.102 12.460 ( 8.307 -8.307 5.982) 13.183 12.677 ( 16.439 -16.439 7.180) 24.332 13.598 ( 1.924 -1.924 5.060) 5.745 13.918 ( 14.367 -14.367 7.060) 21.510 15.193 ( -6.362 6.362 -7.328) 11.604 15.357 ( -2.368 2.368 -4.114) 5.305 17.950 ( 23.847 -23.847 -24.061) 41.427 20.406 ( 14.805 -14.805 31.226) 37.596 ======================= Grid point 203 (94/147) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.974 ( -5.212 5.212 19.761) 21.091 4.247 ( -8.724 8.724 -16.460) 20.570 5.319 ( -14.493 14.493 23.144) 30.915 6.022 ( -9.670 9.670 -2.582) 13.917 6.930 ( 13.675 -13.675 -0.423) 19.344 7.105 ( 13.286 -13.286 -21.766) 28.754 8.256 ( -6.343 6.343 0.860) 9.011 8.577 ( -3.755 3.755 8.152) 9.729 8.704 ( 5.538 -5.538 -1.217) 7.926 9.352 ( 7.937 -7.937 -6.171) 12.809 10.014 ( -3.785 3.785 -4.583) 7.046 10.863 ( 4.271 -4.271 3.254) 6.861 11.158 ( -11.033 11.033 14.405) 21.236 11.462 ( -6.221 6.221 3.687) 9.540 11.610 ( -14.407 14.407 -11.796) 23.543 12.624 ( 4.421 -4.421 -4.760) 7.858 13.929 ( -17.142 17.142 -19.310) 30.993 13.935 ( -18.474 18.474 18.558) 32.046 14.597 ( -15.210 15.210 3.673) 21.822 15.014 ( -0.976 0.976 -3.111) 3.404 15.147 ( -12.470 12.470 -12.465) 21.596 15.689 ( -16.659 16.659 8.221) 24.953 19.312 ( -18.207 18.207 10.374) 27.760 21.137 ( 4.507 -4.507 -10.263) 12.081 ======================= Grid point 219 (95/147) ======================= q-point: ( 0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.541 ( 0.000 -11.932 -14.268) 18.600 4.180 ( -0.000 -4.202 17.287) 17.791 5.126 ( 0.000 12.778 2.385) 12.999 5.572 ( 0.000 24.190 6.964) 25.172 7.696 ( 0.000 -7.008 -3.108) 7.666 7.902 ( -0.000 1.541 4.167) 4.443 8.504 ( -0.000 -4.163 2.198) 4.707 9.018 ( 0.000 -1.506 -17.636) 17.700 9.169 ( -0.000 -6.395 2.517) 6.872 9.492 ( 0.000 4.755 -1.325) 4.936 9.662 ( -0.000 -2.377 4.985) 5.523 10.827 ( 0.000 -6.435 -18.722) 19.797 11.202 ( -0.000 -2.512 0.422) 2.547 11.372 ( -0.000 5.070 6.986) 8.631 11.764 ( 0.000 8.840 -0.483) 8.853 12.052 ( 0.000 2.324 -1.757) 2.913 12.491 ( -0.000 -10.866 16.725) 19.945 13.108 ( -0.000 -4.752 1.713) 5.052 13.111 ( -0.000 -15.905 1.304) 15.959 13.758 ( 0.000 4.518 -8.557) 9.677 15.002 ( 0.000 3.763 -0.323) 3.777 15.769 ( 0.000 4.961 0.111) 4.963 19.126 ( 0.000 15.814 3.064) 16.108 20.452 ( -0.000 -15.094 -2.532) 15.305 ======================= Grid point 220 (96/147) ======================= q-point: (-0.65 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( -0.587 -17.298 -10.188) 20.084 4.067 ( -2.188 -4.328 21.802) 22.335 5.409 ( 14.444 0.515 -8.463) 16.749 6.117 ( 10.604 16.539 1.161) 19.681 7.394 ( -8.385 -14.410 2.539) 16.865 7.702 ( -8.496 -11.864 3.426) 14.989 8.361 ( -1.743 -2.715 -0.468) 3.261 8.518 ( -19.916 -7.182 -10.191) 23.496 9.247 ( -2.599 -6.212 1.590) 6.919 9.544 ( 12.388 -2.585 1.598) 12.755 9.801 ( 11.056 -5.728 -4.421) 13.213 10.535 ( -6.813 -11.083 -3.242) 13.408 11.208 ( 4.906 -2.170 -8.431) 9.993 11.256 ( -15.185 -0.399 8.903) 17.607 11.899 ( 4.200 -1.000 3.354) 5.467 12.017 ( 0.394 -0.616 -6.530) 6.570 12.645 ( 23.124 -7.706 13.469) 27.848 12.864 ( 9.934 -10.261 2.876) 14.569 13.315 ( 22.394 -3.285 0.938) 22.654 13.894 ( 10.805 -1.896 -1.876) 11.130 15.109 ( -1.506 7.103 -1.277) 7.373 15.762 ( 3.947 -9.541 -2.663) 10.663 19.345 ( 7.699 -2.502 -6.136) 10.158 20.266 ( 3.418 -7.019 6.574) 10.207 ======================= Grid point 221 (97/147) ======================= q-point: (-0.65 -0.15 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 722 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.909 ( 5.501 -17.002 -7.354) 19.323 3.946 ( -2.887 -2.113 26.969) 27.206 5.643 ( 19.579 -13.160 -20.953) 31.553 6.515 ( 4.134 3.912 -14.778) 15.836 7.034 ( 6.609 -12.078 20.122) 24.381 7.230 ( -11.463 -9.950 5.659) 16.200 8.023 ( -16.068 -1.293 -14.282) 21.537 8.464 ( 7.612 1.233 -0.456) 7.724 8.952 ( -4.722 -10.853 3.960) 12.481 9.557 ( -3.533 -9.970 -1.488) 10.681 9.837 ( 10.278 -8.575 -5.775) 14.578 10.297 ( 9.192 -13.949 12.796) 21.042 11.021 ( -6.902 3.198 4.611) 8.895 11.218 ( 4.457 -8.153 -7.773) 12.114 11.810 ( -1.367 -3.190 -7.846) 8.579 12.176 ( 6.992 1.157 4.751) 8.533 12.759 ( 15.764 -12.055 0.408) 19.850 13.105 ( 27.453 -15.780 13.486) 34.417 13.715 ( 22.922 -5.700 -5.384) 24.226 14.147 ( 20.226 -4.176 5.773) 21.445 15.184 ( -4.102 5.628 -1.955) 7.234 15.568 ( 2.540 -14.880 -3.713) 15.545 19.350 ( 13.257 -16.117 -17.794) 27.426 20.272 ( 8.679 -6.178 18.678) 21.503 ======================= Grid point 222 (98/147) ======================= q-point: (-0.65 -0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( 12.455 -12.455 -6.512) 18.779 3.891 ( -1.227 1.227 28.973) 29.024 5.681 ( 18.279 -18.279 -25.219) 36.115 6.535 ( 4.416 -4.416 -16.021) 17.195 7.011 ( -3.151 3.151 3.997) 5.986 7.058 ( 12.808 -12.808 20.638) 27.460 7.843 ( -6.178 6.178 -14.091) 16.580 8.570 ( -3.365 3.365 12.444) 13.323 8.827 ( 8.712 -8.712 -12.664) 17.669 9.298 ( 1.754 -1.754 8.179) 8.547 9.856 ( 9.816 -9.816 -5.943) 15.101 10.268 ( 15.148 -15.148 13.378) 25.256 11.069 ( 4.398 -4.398 -2.934) 6.877 11.099 ( -1.368 1.368 0.937) 2.149 11.771 ( -0.635 0.635 -12.068) 12.102 12.258 ( 5.036 -5.036 6.589) 9.703 12.818 ( 15.722 -15.722 -0.327) 22.237 13.206 ( 22.496 -22.496 14.169) 34.827 13.907 ( 14.173 -14.173 -8.622) 21.819 14.365 ( 16.360 -16.360 10.885) 25.569 15.191 ( -1.080 1.080 -8.003) 8.148 15.399 ( 3.110 -3.110 0.463) 4.422 19.309 ( 17.608 -17.608 -21.955) 33.198 20.305 ( 10.098 -10.098 23.082) 27.143 ======================= Grid point 231 (99/147) ======================= q-point: (-0.24 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 0.000 10.687 -31.121) 32.904 2.426 ( 0.000 -25.501 -40.948) 48.239 3.400 ( 0.000 -60.639 -44.997) 75.511 5.058 ( 0.000 1.629 -0.399) 1.677 6.122 ( 0.000 32.992 -6.292) 33.586 6.788 ( -0.000 -9.354 11.825) 15.077 7.027 ( -0.000 -19.567 9.593) 21.792 8.411 ( -0.000 -4.119 5.650) 6.993 8.514 ( -0.000 -10.786 8.506) 13.737 9.329 ( 0.000 -0.949 -3.096) 3.238 9.429 ( -0.000 -8.201 6.561) 10.503 10.085 ( -0.000 -0.624 34.153) 34.159 11.253 ( -0.000 0.245 5.526) 5.531 11.321 ( -0.000 -6.487 7.744) 10.102 11.852 ( 0.000 12.269 -4.709) 13.142 11.954 ( 0.000 0.235 -5.166) 5.172 12.306 ( -0.000 11.716 9.476) 15.069 12.409 ( -0.000 0.339 6.664) 6.673 13.633 ( 0.000 1.943 -1.402) 2.396 13.679 ( -0.000 2.984 10.118) 10.549 15.302 ( 0.000 14.677 -10.709) 18.169 15.526 ( 0.000 3.361 -7.903) 8.588 16.233 ( 0.000 -26.471 -25.250) 36.582 19.984 ( -0.000 -47.741 35.136) 59.277 ======================= Grid point 236 (100/147) ======================= q-point: (-0.24 -0.16 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.052 ( 2.430 6.661 -18.240) 19.570 4.355 ( 2.216 3.117 1.119) 3.985 5.629 ( 15.413 14.413 -5.506) 21.808 6.193 ( 7.419 3.580 3.240) 8.852 6.687 ( -10.576 -15.759 2.450) 19.137 6.896 ( -7.431 -17.171 17.793) 25.820 8.327 ( 0.691 5.542 -1.265) 5.727 8.490 ( -5.614 5.552 -3.372) 8.586 8.742 ( 3.616 -9.883 -2.613) 10.844 9.227 ( -4.441 -10.792 5.129) 12.748 10.102 ( 4.316 4.499 4.498) 7.688 10.771 ( -4.243 -3.354 -2.061) 5.788 11.323 ( 5.794 8.846 -16.960) 19.987 11.622 ( 8.304 13.925 2.075) 16.345 11.893 ( 13.293 8.157 6.971) 17.084 12.436 ( -12.973 -7.719 0.484) 15.103 14.169 ( 6.002 22.089 9.091) 24.629 14.300 ( 17.106 22.697 -7.680) 29.441 14.754 ( 1.046 11.473 -4.577) 12.396 15.010 ( 0.821 2.218 1.241) 2.671 15.375 ( 8.179 25.229 11.976) 29.100 16.033 ( 15.108 10.124 -5.236) 18.925 19.669 ( 16.923 13.897 -7.332) 23.093 20.975 ( -10.917 -0.952 6.990) 12.998 ======================= Grid point 237 (101/147) ======================= q-point: (-0.24 -0.16 0.66) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.212 ( 0.425 6.480 -18.519) 19.625 4.354 ( -3.039 -0.659 -11.458) 11.872 6.130 ( 7.893 8.890 10.320) 15.743 6.250 ( 4.097 -4.812 0.313) 6.328 6.299 ( -3.257 -6.145 4.538) 8.304 6.505 ( -4.973 -10.078 19.347) 22.374 8.383 ( -1.754 3.189 -5.074) 6.244 8.476 ( -0.075 -1.924 -3.227) 3.758 8.723 ( 2.524 2.142 0.730) 3.390 8.953 ( -2.254 -8.793 2.764) 9.488 10.294 ( -0.551 8.663 3.652) 9.418 10.642 ( 1.494 -6.508 1.488) 6.841 11.571 ( 5.627 7.792 -12.630) 15.871 11.901 ( -9.027 -1.564 -1.436) 9.273 12.067 ( -2.431 2.914 -3.042) 4.863 12.199 ( 5.039 1.955 2.448) 5.933 14.598 ( -5.998 18.651 2.232) 19.718 14.865 ( 1.263 7.317 1.134) 7.511 14.903 ( 4.259 5.186 0.634) 6.740 15.026 ( 1.925 -1.931 0.272) 2.740 15.954 ( -5.360 23.747 1.598) 24.397 16.356 ( 2.887 3.939 -1.437) 5.091 20.176 ( 5.111 13.722 -0.236) 14.645 20.702 ( -5.004 -8.525 0.229) 9.888 ======================= Grid point 243 (102/147) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.642 ( 0.000 24.140 0.000) 24.140 4.022 ( 0.000 37.405 0.000) 37.405 4.160 ( -0.000 -0.897 -0.000) 0.897 4.435 ( 0.000 15.299 0.000) 15.299 6.830 ( 0.000 45.136 0.000) 45.136 7.766 ( 0.000 6.607 0.000) 6.607 8.382 ( 0.000 9.983 0.000) 9.983 9.137 ( 0.000 12.403 0.000) 12.403 9.280 ( -0.000 -0.633 -0.000) 0.633 9.498 ( 0.000 6.332 0.000) 6.332 9.712 ( -0.000 -14.804 -0.000) 14.804 10.718 ( 0.000 16.464 0.000) 16.464 11.054 ( -0.000 -0.098 -0.000) 0.098 11.313 ( -0.000 -2.717 -0.000) 2.717 11.706 ( -0.000 -6.425 -0.000) 6.425 11.918 ( 0.000 3.974 0.000) 3.974 12.605 ( -0.000 -0.336 -0.000) 0.336 13.395 ( 0.000 21.106 0.000) 21.106 13.452 ( -0.000 -10.925 -0.000) 10.925 13.691 ( -0.000 -9.036 -0.000) 9.036 14.999 ( 0.000 23.303 0.000) 23.303 15.016 ( -0.000 -4.189 -0.000) 4.189 17.969 ( 0.000 35.314 0.000) 35.314 21.361 ( -0.000 -23.995 -0.000) 23.995 ======================= Grid point 244 (103/147) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.787 ( -17.621 2.893 0.000) 17.857 3.841 ( -2.102 0.600 0.000) 2.186 5.032 ( 11.141 29.579 0.000) 31.608 5.106 ( 31.402 17.450 -0.000) 35.924 7.543 ( -0.110 20.688 0.000) 20.689 7.850 ( 1.192 -4.704 -0.000) 4.853 8.260 ( -19.144 5.725 0.000) 19.982 8.969 ( -18.664 -6.840 0.000) 19.878 9.186 ( -8.547 5.178 0.000) 9.993 9.632 ( 9.539 -4.389 -0.000) 10.501 9.911 ( 21.714 2.571 -0.000) 21.865 10.916 ( -12.171 10.841 0.000) 16.299 10.948 ( -12.547 -5.738 0.000) 13.796 11.273 ( 1.978 5.370 0.000) 5.723 11.626 ( 0.218 2.244 0.000) 2.255 12.215 ( 17.707 11.142 -0.000) 20.921 12.680 ( 13.918 -12.560 -0.000) 18.747 13.233 ( 1.989 -9.376 -0.000) 9.584 13.605 ( 16.610 -10.916 -0.000) 19.876 13.910 ( 17.125 10.205 -0.000) 19.936 14.988 ( 2.030 -1.272 -0.000) 2.396 15.534 ( 5.181 21.364 0.000) 21.984 18.689 ( 7.664 28.284 0.000) 29.303 20.920 ( 3.219 -22.407 -0.000) 22.637 ======================= Grid point 245 (104/147) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.539 ( -6.585 -3.268 0.000) 7.352 3.725 ( -2.311 -6.043 -0.000) 6.470 5.876 ( 16.874 24.061 0.000) 29.389 5.997 ( 28.329 11.639 -0.000) 30.627 7.434 ( -16.766 -13.552 0.000) 21.558 7.515 ( -13.869 -7.098 0.000) 15.580 8.211 ( -2.963 6.837 0.000) 7.451 8.486 ( -14.252 -5.988 0.000) 15.459 9.042 ( -10.791 0.318 0.000) 10.795 9.762 ( 0.132 1.169 0.000) 1.177 10.263 ( 13.112 -2.331 -0.000) 13.318 10.545 ( -5.923 -9.647 -0.000) 11.320 10.787 ( -9.840 4.503 0.000) 10.821 11.514 ( 5.702 9.091 0.000) 10.731 11.798 ( 7.069 4.928 -0.000) 8.618 12.374 ( -4.133 -22.018 -0.000) 22.402 12.974 ( 30.929 10.856 -0.000) 32.778 13.367 ( 24.314 -10.117 -0.000) 26.335 13.920 ( 26.735 -3.381 -0.000) 26.948 14.399 ( 25.088 -4.025 -0.000) 25.409 15.017 ( 0.396 1.183 0.000) 1.248 15.949 ( 6.825 5.941 -0.000) 9.048 19.370 ( 12.142 19.193 0.000) 22.711 20.605 ( 6.042 -18.570 -0.000) 19.528 ======================= Grid point 246 (105/147) ======================= q-point: ( 0.17 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.404 ( 2.053 -5.421 -0.000) 5.797 3.548 ( 0.113 -8.720 -0.000) 8.721 6.553 ( 7.974 13.401 0.000) 15.593 6.677 ( 20.186 6.897 -0.000) 21.331 6.925 ( -4.750 -8.675 -0.000) 9.890 6.980 ( -14.540 -11.394 0.000) 18.472 8.157 ( -8.505 -4.280 0.000) 9.521 8.224 ( -5.906 -0.051 0.000) 5.906 8.880 ( -4.096 3.694 0.000) 5.516 9.525 ( -15.725 -5.474 0.000) 16.651 10.402 ( 9.082 -4.780 -0.000) 10.263 10.434 ( 9.033 -8.354 -0.000) 12.303 10.829 ( 2.803 7.584 0.000) 8.086 11.667 ( -0.585 -14.791 -0.000) 14.803 11.957 ( -2.544 2.572 0.000) 3.617 12.014 ( 6.825 1.171 -0.000) 6.925 13.650 ( 30.439 -17.116 -0.000) 34.921 13.666 ( 29.575 -6.718 -0.000) 30.329 14.383 ( 21.992 -1.782 -0.000) 22.064 14.739 ( 21.838 -12.590 -0.000) 25.207 15.100 ( 7.853 4.691 -0.000) 9.147 15.980 ( 3.443 -13.719 -0.000) 14.144 19.904 ( 13.275 8.236 -0.000) 15.622 20.405 ( 6.373 -14.657 -0.000) 15.982 ======================= Grid point 247 (106/147) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.413 ( 5.246 -5.767 0.000) 7.796 3.413 ( 5.767 -5.246 0.000) 7.796 6.645 ( -5.506 1.720 0.000) 5.768 6.645 ( -1.720 5.506 0.000) 5.768 6.984 ( 6.310 -6.315 0.000) 8.927 6.984 ( 6.315 -6.310 0.000) 8.927 8.051 ( -2.364 1.866 0.000) 3.012 8.051 ( -1.866 2.364 0.000) 3.012 9.094 ( -10.944 -4.704 0.000) 11.913 9.094 ( 4.704 10.944 0.000) 11.913 10.446 ( 8.084 -8.089 0.000) 11.436 10.446 ( 8.089 -8.084 0.000) 11.436 11.185 ( -8.484 -11.817 0.000) 14.547 11.185 ( 11.817 8.484 0.000) 14.547 12.072 ( 1.209 -1.530 0.000) 1.950 12.072 ( 1.530 -1.209 0.000) 1.950 13.839 ( 23.810 -24.151 0.000) 33.915 13.839 ( 24.151 -23.810 0.000) 33.915 14.688 ( 6.351 -12.872 0.000) 14.353 14.688 ( 12.872 -6.351 0.000) 14.353 15.576 ( 0.555 -21.568 0.000) 21.575 15.576 ( 21.568 -0.555 0.000) 21.575 20.225 ( 5.410 -9.248 0.000) 10.714 20.225 ( 9.248 -5.410 0.000) 10.714 ======================= Grid point 256 (107/147) ======================= q-point: (-0.43 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -0.000 -16.962 -5.826) 17.935 4.334 ( 0.000 -27.883 -24.274) 36.969 4.559 ( -0.000 6.308 15.411) 16.652 6.119 ( 0.000 0.047 -27.670) 27.670 6.657 ( -0.000 -51.412 -17.887) 54.435 7.059 ( -0.000 -15.509 12.597) 19.980 7.651 ( -0.000 -17.538 13.460) 22.108 8.466 ( -0.000 -5.359 6.027) 8.065 8.614 ( -0.000 -11.636 5.385) 12.822 9.463 ( 0.000 -1.982 -3.018) 3.610 9.505 ( -0.000 -3.185 1.880) 3.699 10.056 ( -0.000 -20.212 17.690) 26.860 11.149 ( -0.000 -0.489 3.702) 3.734 11.418 ( -0.000 -1.507 2.006) 2.509 11.684 ( 0.000 -1.740 -11.540) 11.671 11.980 ( -0.000 -7.976 8.272) 11.491 12.039 ( 0.000 0.537 -4.125) 4.159 12.497 ( -0.000 -6.650 6.069) 9.003 13.295 ( -0.000 5.053 7.884) 9.365 13.862 ( -0.000 -6.274 7.079) 9.459 15.185 ( 0.000 -2.320 -8.588) 8.896 15.421 ( 0.000 8.946 -5.524) 10.514 18.057 ( 0.000 -33.270 -21.776) 39.762 20.382 ( -0.000 -12.976 28.534) 31.346 ======================= Grid point 257 (108/147) ======================= q-point: (-0.43 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 4.033 -0.627 -9.547) 10.383 3.806 ( 5.031 -22.849 -34.498) 41.683 4.775 ( 4.747 4.396 18.361) 19.468 5.786 ( 25.396 -52.334 -21.243) 61.928 6.002 ( -7.035 -1.074 -20.557) 21.754 6.977 ( 17.209 -11.001 8.693) 22.198 7.246 ( 0.585 -19.540 8.090) 21.157 8.358 ( -0.953 -0.063 6.203) 6.276 8.510 ( 6.905 -10.357 8.285) 14.953 9.403 ( -0.670 -2.219 5.837) 6.281 9.478 ( 2.829 -3.586 3.151) 5.549 9.702 ( 7.888 -18.775 17.544) 26.879 11.110 ( -3.426 1.140 2.527) 4.407 11.326 ( 0.750 -5.039 7.128) 8.761 11.716 ( -3.488 6.280 -9.686) 12.059 11.808 ( -5.201 4.242 -2.862) 7.296 12.284 ( 12.167 -3.864 3.048) 13.125 12.418 ( 6.458 -8.785 5.317) 12.131 13.491 ( 8.019 3.107 7.931) 11.698 13.724 ( 4.517 -11.235 6.553) 13.768 15.263 ( -0.454 9.158 -7.701) 11.974 15.475 ( -8.527 3.643 -5.623) 10.845 17.551 ( 15.230 -29.327 -25.315) 41.628 20.108 ( 13.054 -23.429 33.216) 42.692 ======================= Grid point 280 (109/147) ======================= q-point: (-0.61 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.229 ( 0.000 -18.386 -14.686) 23.531 4.090 ( -0.000 -4.444 20.936) 21.402 5.252 ( 0.000 -0.132 -3.266) 3.269 6.005 ( 0.000 18.617 3.325) 18.912 7.493 ( -0.000 -13.124 0.280) 13.127 7.788 ( -0.000 -11.511 0.533) 11.524 8.347 ( -0.000 -11.860 0.424) 11.868 8.971 ( 0.000 -4.478 -14.562) 15.235 8.996 ( -0.000 -10.650 3.451) 11.195 9.551 ( 0.000 1.251 -1.703) 2.113 9.587 ( -0.000 -5.114 6.404) 8.196 10.637 ( 0.000 -13.124 -15.115) 20.018 11.152 ( -0.000 -2.360 1.242) 2.667 11.417 ( -0.000 -0.025 4.371) 4.371 11.909 ( 0.000 4.775 -0.607) 4.813 12.086 ( 0.000 1.187 -2.529) 2.793 12.242 ( -0.000 -12.884 15.309) 20.009 12.817 ( -0.000 -13.726 0.802) 13.749 13.054 ( -0.000 -0.632 3.463) 3.520 13.788 ( 0.000 -0.487 -1.153) 1.252 15.125 ( 0.000 8.243 -1.656) 8.408 15.720 ( -0.000 -8.733 -2.599) 9.111 19.265 ( 0.000 -2.705 -5.615) 6.233 20.232 ( -0.000 -7.507 6.060) 9.647 ======================= Grid point 281 (110/147) ======================= q-point: (-0.61 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( 0.781 -18.077 -15.686) 23.946 4.000 ( -2.183 -1.858 26.744) 26.898 5.285 ( 14.616 -12.323 -13.953) 23.668 6.380 ( 7.685 8.985 -2.722) 12.133 7.051 ( -7.635 -20.237 9.077) 23.456 7.426 ( -6.744 -14.941 2.215) 16.541 8.211 ( 14.541 -13.837 -5.714) 20.870 8.383 ( -19.024 -5.195 -8.261) 21.381 9.029 ( 1.527 -15.094 -0.619) 15.184 9.459 ( 6.755 -5.830 5.855) 10.673 9.679 ( 7.201 -6.118 -4.615) 10.516 10.249 ( -2.815 -17.824 3.555) 18.392 11.141 ( 2.839 -3.732 -3.212) 5.684 11.236 ( -12.275 -1.123 7.875) 14.627 11.830 ( -2.071 -2.323 -3.372) 4.589 12.048 ( 4.682 0.007 -5.652) 7.339 12.471 ( 18.651 -8.799 5.362) 21.308 12.646 ( 12.615 -11.015 5.881) 17.749 13.282 ( 18.534 -0.077 1.433) 18.589 13.848 ( 9.306 -3.201 5.921) 11.485 15.271 ( -3.914 8.609 -2.193) 9.708 15.519 ( 2.117 -12.337 -4.658) 13.356 19.125 ( 8.564 -18.254 -16.745) 26.209 20.131 ( 4.994 -8.676 18.056) 20.645 ======================= Grid point 282 (111/147) ======================= q-point: (-0.61 -0.19 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( 5.811 -12.335 -15.116) 20.357 3.943 ( -3.550 2.077 30.954) 31.226 5.302 ( 19.188 -19.600 -25.099) 37.180 6.471 ( 0.082 -9.265 -12.140) 15.272 6.746 ( 17.096 -14.598 19.104) 29.502 7.082 ( -3.525 -6.133 5.961) 9.250 7.983 ( -5.960 -4.309 -18.729) 20.122 8.449 ( 18.283 -3.039 -3.959) 18.952 8.711 ( -1.481 -11.897 4.746) 12.894 9.297 ( -0.295 -14.930 9.814) 17.869 9.674 ( 7.530 -7.272 -4.312) 11.321 9.997 ( 10.871 -14.985 10.465) 21.266 11.044 ( -2.401 -1.239 -1.658) 3.170 11.136 ( -1.652 0.732 3.080) 3.571 11.796 ( -1.425 1.081 -10.572) 10.723 12.115 ( 7.943 -6.670 -0.415) 10.381 12.538 ( 11.877 -9.910 1.644) 15.555 12.788 ( 19.637 -14.680 10.598) 26.710 13.612 ( 15.338 -4.782 -2.664) 16.285 13.994 ( 17.780 -11.580 10.221) 23.551 15.262 ( -5.702 1.783 -5.759) 8.298 15.390 ( -0.707 -1.313 -1.531) 2.138 18.957 ( 16.908 -22.188 -23.768) 36.648 20.073 ( 12.082 -13.888 25.823) 31.713 ======================= Grid point 292 (112/147) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 0.000 0.000 -46.424) 46.424 2.152 ( 0.000 0.000 -46.424) 46.424 2.499 ( 0.000 0.000 -46.480) 46.480 5.082 ( 0.000 0.000 -2.423) 2.423 6.673 ( -0.000 -0.000 15.489) 15.489 6.691 ( -0.000 -0.000 11.902) 11.902 6.691 ( -0.000 -0.000 11.902) 11.902 8.370 ( -0.000 -0.000 5.665) 5.665 8.370 ( -0.000 -0.000 5.665) 5.665 9.319 ( 0.000 0.000 -3.016) 3.016 9.319 ( 0.000 0.000 -3.016) 3.016 10.094 ( -0.000 -0.000 39.517) 39.517 11.255 ( -0.000 -0.000 5.651) 5.651 11.255 ( -0.000 -0.000 5.651) 5.651 11.957 ( 0.000 0.000 -5.312) 5.312 11.957 ( 0.000 0.000 -5.312) 5.312 12.410 ( -0.000 -0.000 17.500) 17.500 12.487 ( -0.000 -0.000 7.114) 7.114 13.709 ( -0.000 -0.000 10.408) 10.408 13.709 ( -0.000 -0.000 10.408) 10.408 15.560 ( 0.000 0.000 -8.092) 8.092 15.560 ( 0.000 0.000 -8.092) 8.092 15.904 ( 0.000 0.000 -30.679) 30.679 19.329 ( -0.000 -0.000 14.468) 14.468 ======================= Grid point 297 (113/147) ======================= q-point: (-0.20 -0.20 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.161 ( 4.253 4.253 -17.860) 18.846 4.388 ( -0.034 -0.034 -7.683) 7.684 5.912 ( 13.100 13.100 4.524) 19.070 6.223 ( 0.233 0.233 0.382) 0.504 6.429 ( -9.895 -9.895 1.923) 14.126 6.637 ( -8.973 -8.973 21.297) 24.791 8.397 ( 1.258 1.258 -2.879) 3.385 8.516 ( -3.412 -3.412 -2.324) 5.355 8.659 ( 2.486 2.486 -2.594) 4.369 9.047 ( -6.933 -6.933 5.075) 11.040 10.218 ( 6.313 6.313 4.316) 9.917 10.690 ( -4.527 -4.527 -0.903) 6.465 11.454 ( 5.758 5.758 -15.693) 17.680 11.894 ( 11.286 11.286 -1.139) 16.002 12.026 ( 3.823 3.823 10.372) 11.696 12.252 ( -8.998 -8.998 -5.508) 13.866 14.543 ( 12.792 12.792 13.573) 22.616 14.645 ( 13.212 13.212 -8.113) 20.371 14.904 ( 3.152 3.152 -5.040) 6.728 15.007 ( -0.639 -0.639 1.252) 1.544 15.823 ( 17.014 17.014 9.833) 25.993 16.234 ( 8.743 8.743 -5.972) 13.731 19.951 ( 14.133 14.133 -5.394) 20.703 20.874 ( -8.630 -8.630 5.182) 13.259 ======================= Grid point 298 (114/147) ======================= q-point: (-0.20 -0.20 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.313 ( -3.169 -3.169 -15.637) 16.267 4.313 ( 3.169 3.169 -15.637) 16.267 6.182 ( -0.083 -0.083 -0.894) 0.901 6.182 ( 0.083 0.083 -0.894) 0.901 6.349 ( -6.896 -6.896 18.763) 21.146 6.349 ( 6.896 6.896 18.763) 21.146 8.430 ( -1.014 -1.014 -4.140) 4.381 8.430 ( 1.014 1.014 -4.140) 4.381 8.811 ( -4.784 -4.784 2.012) 7.058 8.811 ( 4.784 4.784 2.012) 7.058 10.479 ( -5.773 -5.773 2.636) 8.579 10.479 ( 5.773 5.773 2.636) 8.579 11.745 ( -9.172 -9.172 -9.390) 16.013 11.745 ( 9.172 9.172 -9.390) 16.013 12.180 ( -2.478 -2.478 1.543) 3.829 12.180 ( 2.478 2.478 1.543) 3.829 14.881 ( -2.311 -2.311 2.743) 4.267 14.881 ( 2.311 2.311 2.743) 4.267 14.959 ( -1.910 -1.910 0.091) 2.703 14.959 ( 1.910 1.910 0.091) 2.703 16.303 ( -5.052 -5.052 -0.455) 7.159 16.303 ( 5.052 5.052 -0.455) 7.159 20.463 ( -11.354 -11.354 0.031) 16.056 20.463 ( 11.354 11.354 0.031) 16.056 ======================= Grid point 305 (115/147) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.863 ( 0.000 1.290 0.000) 1.290 4.078 ( -0.000 -6.994 -0.000) 6.994 4.669 ( 0.000 27.124 0.000) 27.124 4.919 ( 0.000 29.335 0.000) 29.335 7.546 ( 0.000 25.618 0.000) 25.618 7.826 ( -0.000 -0.707 -0.000) 0.707 8.497 ( 0.000 2.032 0.000) 2.032 9.242 ( -0.000 -3.341 -0.000) 3.341 9.361 ( 0.000 9.520 0.000) 9.520 9.452 ( -0.000 -10.948 -0.000) 10.948 9.566 ( 0.000 1.076 0.000) 1.076 11.052 ( 0.000 15.110 0.000) 15.110 11.090 ( 0.000 3.111 0.000) 3.111 11.257 ( -0.000 -2.958 -0.000) 2.958 11.659 ( 0.000 1.283 0.000) 1.283 12.002 ( 0.000 4.159 0.000) 4.159 12.509 ( -0.000 -9.207 -0.000) 9.207 13.244 ( -0.000 -9.558 -0.000) 9.558 13.414 ( -0.000 -16.098 -0.000) 16.098 13.731 ( 0.000 11.769 0.000) 11.769 14.966 ( -0.000 -0.485 -0.000) 0.485 15.478 ( 0.000 21.327 0.000) 21.327 18.610 ( 0.000 28.563 0.000) 28.563 20.888 ( -0.000 -22.569 -0.000) 22.569 ======================= Grid point 306 (116/147) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.732 ( -11.642 -7.216 0.000) 13.697 3.772 ( -2.087 -6.672 -0.000) 6.991 5.414 ( 26.889 12.062 -0.000) 29.471 5.595 ( 10.355 25.891 0.000) 27.885 7.674 ( -6.811 -12.345 -0.000) 14.099 7.755 ( -8.868 1.706 0.000) 9.031 8.355 ( -9.819 3.067 0.000) 10.287 8.813 ( -18.237 -8.279 0.000) 20.028 9.249 ( -10.922 1.126 0.000) 10.979 9.584 ( 15.206 -1.673 -0.000) 15.298 9.920 ( 19.840 -1.564 -0.000) 19.902 10.812 ( -17.753 -8.296 0.000) 19.596 11.072 ( -16.247 4.897 0.000) 16.969 11.387 ( 7.931 4.513 -0.000) 9.125 11.701 ( 1.957 4.656 0.000) 5.051 12.354 ( 5.236 -17.234 -0.000) 18.012 12.407 ( 25.266 7.134 -0.000) 26.254 13.057 ( 6.032 -9.429 -0.000) 11.193 13.410 ( 22.252 -7.734 -0.000) 23.557 13.998 ( 14.267 -0.936 -0.000) 14.297 15.010 ( 0.309 3.505 0.000) 3.518 15.823 ( 5.119 6.452 0.000) 8.236 19.166 ( 7.560 18.903 0.000) 20.359 20.513 ( 3.048 -18.078 -0.000) 18.333 ======================= Grid point 307 (117/147) ======================= q-point: ( 0.21 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.418 ( -3.671 -8.055 -0.000) 8.852 3.563 ( -1.526 -9.674 -0.000) 9.794 6.129 ( 30.501 0.763 -0.000) 30.510 6.294 ( 14.482 17.624 0.000) 22.811 7.124 ( -12.399 -17.450 -0.000) 21.407 7.350 ( -18.845 -8.135 0.000) 20.526 8.329 ( -4.192 4.860 0.000) 6.418 8.363 ( -12.165 -5.768 0.000) 13.464 9.014 ( -8.677 -3.512 0.000) 9.361 9.746 ( -0.928 -3.678 -0.000) 3.793 10.172 ( 14.206 -6.757 -0.000) 15.731 10.323 ( -3.255 -12.537 -0.000) 12.952 10.874 ( -7.962 4.431 0.000) 9.112 11.576 ( 7.870 -6.797 -0.000) 10.398 11.881 ( 6.081 3.378 -0.000) 6.956 12.058 ( -4.969 -5.755 -0.000) 7.603 13.059 ( 30.606 -2.828 -0.000) 30.737 13.116 ( 21.498 -14.357 -0.000) 25.851 13.864 ( 28.873 -2.510 -0.000) 28.981 14.250 ( 22.260 -9.568 -0.000) 24.229 15.081 ( -1.846 5.151 0.000) 5.472 15.891 ( 5.151 -10.599 -0.000) 11.785 19.636 ( 12.969 6.968 -0.000) 14.722 20.276 ( 5.787 -14.948 -0.000) 16.029 ======================= Grid point 308 (118/147) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.287 ( 4.450 -5.590 -0.000) 7.145 3.363 ( 1.326 -9.259 -0.000) 9.354 6.545 ( 20.088 -13.368 -0.000) 24.130 6.658 ( -1.700 -10.537 -0.000) 10.673 6.813 ( 11.180 4.647 -0.000) 12.107 6.966 ( -9.051 2.646 0.000) 9.430 8.116 ( -6.211 1.286 0.000) 6.342 8.218 ( -11.263 -0.278 0.000) 11.267 8.970 ( 5.935 5.422 -0.000) 8.039 9.368 ( -14.245 -10.534 0.000) 17.717 10.245 ( 11.774 -10.492 -0.000) 15.770 10.252 ( 11.268 -9.979 -0.000) 15.052 10.983 ( 6.077 7.221 0.000) 9.438 11.330 ( -3.677 -15.538 -0.000) 15.967 12.029 ( 3.942 0.551 -0.000) 3.980 12.042 ( -0.083 2.830 0.000) 2.831 13.290 ( 27.202 -18.391 -0.000) 32.836 13.373 ( 24.100 -20.647 -0.000) 31.735 14.318 ( 22.496 -5.620 -0.000) 23.187 14.463 ( 18.946 -15.004 -0.000) 24.167 15.222 ( 7.673 6.669 -0.000) 10.166 15.617 ( -0.968 -19.340 -0.000) 19.364 19.949 ( 14.886 -3.381 -0.000) 15.265 20.123 ( 7.430 -14.490 -0.000) 16.284 ======================= Grid point 319 (119/147) ======================= q-point: (-0.38 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 0.000 5.824 -17.067) 18.034 3.765 ( 0.000 -27.755 -31.379) 41.892 4.712 ( -0.000 8.104 13.032) 15.347 5.502 ( -0.000 -60.522 -19.074) 63.456 6.146 ( 0.000 2.467 -26.429) 26.544 6.742 ( -0.000 -15.429 14.929) 21.469 7.246 ( -0.000 -22.602 10.601) 24.964 8.390 ( -0.000 -3.067 12.396) 12.769 8.413 ( -0.000 -8.256 5.306) 9.814 9.424 ( 0.000 -1.868 -2.831) 3.392 9.448 ( -0.000 -2.601 0.195) 2.609 9.615 ( -0.000 -21.399 26.769) 34.271 11.144 ( -0.000 -0.095 4.107) 4.108 11.321 ( -0.000 -7.334 5.783) 9.340 11.738 ( 0.000 7.614 -8.658) 11.530 11.973 ( -0.000 4.891 4.922) 6.939 12.051 ( 0.000 0.680 -4.526) 4.576 12.373 ( -0.000 -5.838 5.621) 8.105 13.391 ( -0.000 4.312 8.983) 9.964 13.686 ( -0.000 -9.332 6.299) 11.258 15.262 ( 0.000 9.022 -8.117) 12.136 15.581 ( 0.000 6.898 -6.244) 9.304 17.388 ( 0.000 -32.237 -25.577) 41.151 19.964 ( -0.000 -28.396 33.107) 43.616 ======================= Grid point 320 (120/147) ======================= q-point: (-0.38 -0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( -12.941 12.941 -20.288) 27.322 3.415 ( 13.987 -13.987 -39.070) 43.792 4.762 ( 44.414 -44.414 -27.070) 68.396 4.879 ( -4.235 4.235 16.434) 17.491 6.077 ( -7.889 7.889 -10.222) 15.131 6.773 ( 15.354 -15.354 14.452) 26.084 6.867 ( 11.113 -11.113 3.549) 16.112 8.328 ( 2.334 -2.334 5.847) 6.714 8.358 ( 5.310 -5.310 9.240) 11.907 9.339 ( 4.521 -4.521 28.173) 28.890 9.416 ( 2.050 -2.050 0.283) 2.914 9.448 ( 5.920 -5.920 2.454) 8.724 11.135 ( -1.043 1.043 3.457) 3.759 11.228 ( 3.789 -3.789 5.310) 7.544 11.892 ( -8.165 8.165 -5.895) 12.965 11.893 ( -5.180 5.180 1.850) 7.555 12.233 ( 6.279 -6.279 3.149) 9.422 12.268 ( 1.388 -1.388 4.248) 4.680 13.526 ( 1.739 -1.739 8.853) 9.188 13.540 ( 4.440 -4.440 7.300) 9.628 15.494 ( -8.213 8.213 -8.032) 14.122 15.526 ( -6.175 6.175 -6.880) 11.118 17.051 ( 19.629 -19.629 -27.667) 39.192 19.600 ( 24.010 -24.010 31.489) 46.309 ======================= Grid point 343 (121/147) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( 0.000 -18.342 -19.715) 26.928 4.023 ( -0.000 -1.729 26.416) 26.473 5.127 ( 0.000 -12.065 -9.983) 15.660 6.292 ( 0.000 9.258 1.497) 9.378 7.182 ( -0.000 -17.708 5.107) 18.430 7.481 ( -0.000 -18.882 -0.935) 18.905 8.023 ( -0.000 -20.365 -4.126) 20.779 8.759 ( -0.000 -12.587 3.612) 13.095 8.802 ( 0.000 -12.754 -15.078) 19.749 9.469 ( -0.000 -6.138 8.985) 10.882 9.550 ( 0.000 -1.124 -1.739) 2.071 10.295 ( -0.000 -21.097 -3.263) 21.348 11.111 ( -0.000 -1.694 1.761) 2.444 11.382 ( -0.000 -3.328 6.011) 6.871 11.919 ( -0.000 -3.851 4.530) 5.946 12.053 ( 0.000 -4.696 -4.809) 6.722 12.104 ( 0.000 0.782 -2.902) 3.006 12.561 ( -0.000 -11.513 2.791) 11.847 13.076 ( -0.000 2.590 4.612) 5.289 13.759 ( -0.000 -2.546 6.326) 6.819 15.314 ( 0.000 10.239 -2.570) 10.556 15.496 ( 0.000 -11.485 -4.827) 12.458 19.035 ( 0.000 -19.163 -16.020) 24.977 20.081 ( -0.000 -9.800 17.514) 20.069 ======================= Grid point 344 (122/147) ======================= q-point: (-0.57 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( -0.008 -10.076 -23.127) 25.227 4.011 ( -2.775 3.344 31.600) 31.898 4.953 ( 14.371 -19.858 -20.464) 31.931 6.425 ( 11.293 -8.467 1.601) 14.205 6.594 ( -10.151 -22.628 4.347) 25.179 7.122 ( 0.839 -15.581 4.848) 16.339 7.837 ( 19.799 -21.436 -17.768) 34.164 8.303 ( -7.122 -3.175 -2.862) 8.306 8.691 ( 5.639 -17.505 0.867) 18.411 9.300 ( -1.255 -11.128 14.121) 18.022 9.568 ( 3.847 -4.797 -3.539) 7.095 9.854 ( 3.684 -19.405 6.515) 20.798 11.084 ( -0.498 -1.661 -0.011) 1.734 11.218 ( -6.397 -0.945 6.665) 9.286 11.822 ( -1.562 1.177 -4.596) 4.995 11.994 ( 3.354 -4.652 -9.220) 10.858 12.321 ( 12.308 -5.922 2.110) 13.821 12.457 ( 10.360 -7.664 5.522) 14.020 13.302 ( 14.049 1.724 3.448) 14.568 13.740 ( 7.419 -7.878 9.096) 14.136 15.339 ( -0.840 -2.534 -5.525) 6.136 15.451 ( -5.342 7.146 -2.486) 9.262 18.667 ( 11.176 -26.334 -23.420) 36.971 19.866 ( 7.769 -18.251 26.163) 32.832 ======================= Grid point 345 (123/147) ======================= q-point: (-0.57 -0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 1.995 -1.995 -22.715) 22.889 4.025 ( -5.606 5.606 33.900) 34.814 4.901 ( 19.844 -19.844 -29.321) 40.587 6.189 ( 17.095 -17.095 16.886) 29.489 6.467 ( 12.490 -12.490 -11.420) 21.033 6.962 ( 6.429 -6.429 9.959) 13.485 7.793 ( 15.069 -15.069 -29.558) 36.439 8.352 ( 6.082 -6.082 -1.052) 8.665 8.506 ( 8.460 -8.460 6.579) 13.654 9.050 ( 7.736 -7.736 22.288) 24.829 9.555 ( 4.638 -4.638 -3.072) 7.243 9.736 ( 10.663 -10.663 5.449) 16.034 11.044 ( -1.501 1.501 -1.205) 2.442 11.162 ( -0.992 0.992 5.584) 5.758 11.836 ( -2.577 2.577 -9.292) 9.981 11.967 ( 6.518 -6.518 -3.413) 9.830 12.366 ( 7.214 -7.214 1.938) 10.385 12.525 ( 12.030 -12.030 6.396) 18.176 13.512 ( 5.925 -5.925 1.943) 8.602 13.722 ( 13.522 -13.522 9.671) 21.430 15.337 ( -5.973 5.973 -5.585) 10.126 15.426 ( -3.523 3.523 -1.785) 5.292 18.507 ( 21.790 -21.790 -26.876) 40.889 19.744 ( 17.903 -17.903 29.775) 39.084 ======================= Grid point 367 (124/147) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.795 ( -0.000 -6.948 -0.000) 6.948 3.889 ( -0.000 -11.584 -0.000) 11.584 5.096 ( 0.000 15.534 0.000) 15.534 5.488 ( 0.000 26.437 0.000) 26.437 7.735 ( -0.000 -8.354 -0.000) 8.354 7.845 ( 0.000 4.856 0.000) 4.856 8.478 ( -0.000 -3.833 -0.000) 3.833 9.138 ( -0.000 -7.194 -0.000) 7.194 9.285 ( -0.000 -5.820 -0.000) 5.820 9.508 ( 0.000 5.136 0.000) 5.136 9.552 ( -0.000 -2.427 -0.000) 2.427 11.120 ( -0.000 -2.524 -0.000) 2.524 11.196 ( -0.000 -3.047 -0.000) 3.047 11.275 ( 0.000 6.721 0.000) 6.721 11.728 ( 0.000 4.699 0.000) 4.699 12.074 ( 0.000 2.918 0.000) 2.918 12.277 ( -0.000 -11.747 -0.000) 11.747 13.086 ( -0.000 -5.945 -0.000) 5.945 13.100 ( -0.000 -15.046 -0.000) 15.046 13.853 ( 0.000 0.767 0.000) 0.767 15.006 ( 0.000 4.617 0.000) 4.617 15.768 ( 0.000 6.723 0.000) 6.723 19.088 ( 0.000 18.672 0.000) 18.672 20.483 ( -0.000 -17.793 -0.000) 17.793 ======================= Grid point 368 (125/147) ======================= q-point: ( 0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.539 ( -7.394 -11.135 -0.000) 13.366 3.598 ( -1.549 -10.298 -0.000) 10.414 5.556 ( 24.284 1.841 -0.000) 24.354 6.046 ( 9.312 18.987 0.000) 21.147 7.368 ( -10.928 -18.123 -0.000) 21.163 7.666 ( -11.516 -9.429 0.000) 14.884 8.366 ( 0.828 -2.283 -0.000) 2.428 8.654 ( -17.119 -7.462 0.000) 18.674 9.221 ( -12.256 -4.432 0.000) 13.033 9.524 ( 18.472 -5.021 -0.000) 19.142 9.854 ( 16.757 -4.850 -0.000) 17.445 10.595 ( -19.079 -14.291 0.000) 23.837 11.126 ( -15.254 1.010 0.000) 15.287 11.369 ( 12.889 -7.276 -0.000) 14.801 11.791 ( 2.180 3.875 0.000) 4.446 12.121 ( -1.552 -4.140 -0.000) 4.421 12.475 ( 26.881 -0.474 -0.000) 26.886 12.836 ( 6.408 -12.509 -0.000) 14.055 13.307 ( 24.493 -2.906 -0.000) 24.665 13.910 ( 11.504 -6.746 -0.000) 13.336 15.123 ( -1.892 7.591 0.000) 7.824 15.794 ( 3.979 -8.173 -0.000) 9.090 19.415 ( 8.419 5.390 -0.000) 9.997 20.190 ( 2.707 -15.037 -0.000) 15.279 ======================= Grid point 369 (126/147) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 438 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.254 ( -1.333 -7.477 -0.000) 7.595 3.361 ( -0.950 -9.945 -0.000) 9.990 6.026 ( 28.916 -10.117 -0.000) 30.635 6.553 ( 12.799 4.388 -0.000) 13.531 6.757 ( -7.608 -15.691 -0.000) 17.439 7.199 ( -12.355 -7.734 0.000) 14.576 8.281 ( -10.098 -1.977 0.000) 10.290 8.402 ( -2.833 2.295 0.000) 3.646 8.891 ( -0.796 -8.792 -0.000) 8.828 9.576 ( -1.311 -14.413 -0.000) 14.472 10.000 ( 13.434 -10.000 -0.000) 16.747 10.058 ( 1.840 -13.340 -0.000) 13.467 10.966 ( -4.487 4.629 0.000) 6.447 11.321 ( 4.352 -13.703 -0.000) 14.377 11.933 ( 5.216 1.796 -0.000) 5.517 12.075 ( -2.720 2.642 0.000) 3.792 12.824 ( 18.314 -14.106 -0.000) 23.117 12.883 ( 24.800 -13.213 -0.000) 28.100 13.804 ( 27.909 -3.964 -0.000) 28.189 14.051 ( 18.985 -10.300 -0.000) 21.599 15.208 ( -3.567 7.032 0.000) 7.885 15.610 ( 1.492 -14.861 -0.000) 14.935 19.640 ( 15.385 -6.294 -0.000) 16.623 19.972 ( 6.824 -16.489 -0.000) 17.845 ======================= Grid point 371 (127/147) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.205 ( 3.941 -4.162 0.000) 5.732 3.205 ( 4.162 -3.941 0.000) 5.732 6.308 ( 14.438 -17.474 0.000) 22.667 6.308 ( 17.474 -14.438 0.000) 22.667 6.926 ( -3.766 -5.422 0.000) 6.602 6.926 ( 5.422 3.766 0.000) 6.602 8.229 ( -6.431 4.822 0.000) 8.038 8.229 ( -4.822 6.431 0.000) 8.038 9.088 ( -2.475 -14.780 0.000) 14.986 9.088 ( 14.780 2.475 0.000) 14.986 10.021 ( 12.007 -12.032 0.000) 16.998 10.021 ( 12.032 -12.007 0.000) 16.998 11.096 ( -3.618 -7.289 -0.000) 8.138 11.096 ( 7.289 3.618 -0.000) 8.138 12.044 ( 0.490 -1.039 0.000) 1.149 12.044 ( 1.039 -0.490 0.000) 1.149 12.935 ( 18.695 -19.584 0.000) 27.075 12.935 ( 19.584 -18.695 0.000) 27.075 14.123 ( 15.972 -17.358 0.000) 23.588 14.123 ( 17.358 -15.972 0.000) 23.588 15.338 ( -3.031 -5.227 0.000) 6.042 15.338 ( 5.227 3.031 0.000) 6.042 19.801 ( 13.458 -14.740 0.000) 19.959 19.801 ( 14.740 -13.458 0.000) 19.959 ======================= Grid point 382 (128/147) ======================= q-point: (-0.34 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 0.000 29.149 -27.103) 39.803 3.290 ( 0.000 -18.188 -37.442) 41.626 4.241 ( 0.000 -57.613 -30.500) 65.189 4.929 ( -0.000 6.776 13.870) 15.437 6.247 ( 0.000 7.264 -7.124) 10.175 6.481 ( -0.000 -9.762 15.999) 18.742 6.799 ( -0.000 -20.413 7.162) 21.633 8.289 ( -0.000 -4.156 5.312) 6.745 8.311 ( -0.000 -4.847 9.129) 10.336 9.288 ( -0.000 -10.270 36.203) 37.631 9.393 ( 0.000 -1.092 -2.688) 2.902 9.402 ( 0.000 -1.883 -1.344) 2.313 11.144 ( -0.000 0.041 4.315) 4.315 11.192 ( -0.000 -4.732 4.642) 6.629 11.926 ( 0.000 9.356 -0.527) 9.371 12.063 ( 0.000 0.462 -4.730) 4.753 12.090 ( -0.000 4.300 6.792) 8.039 12.281 ( -0.000 -2.111 6.139) 6.492 13.459 ( -0.000 2.432 9.607) 9.910 13.537 ( -0.000 -5.207 7.711) 9.304 15.515 ( 0.000 15.191 -8.427) 17.371 15.688 ( 0.000 3.707 -6.633) 7.599 16.832 ( 0.000 -22.109 -28.910) 36.394 19.324 ( -0.000 -31.660 27.808) 42.138 ======================= Grid point 406 (129/147) ======================= q-point: (-0.53 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 0.000 -8.520 -26.828) 28.148 4.041 ( -0.000 3.885 31.485) 31.724 4.796 ( 0.000 -20.134 -16.745) 26.187 6.302 ( -0.000 -11.716 2.474) 11.975 6.803 ( -0.000 -19.807 9.983) 22.180 7.038 ( -0.000 -24.543 -8.278) 25.901 7.593 ( 0.000 -20.089 -8.876) 21.963 8.496 ( 0.000 -16.171 -9.944) 18.984 8.515 ( -0.000 -11.427 3.409) 11.925 9.335 ( -0.000 -9.100 16.099) 18.493 9.515 ( 0.000 -2.118 -1.684) 2.706 9.824 ( -0.000 -23.523 2.609) 23.668 11.085 ( -0.000 -0.887 2.059) 2.242 11.300 ( -0.000 -4.502 6.709) 8.080 11.855 ( -0.000 -1.330 2.261) 2.623 11.985 ( 0.000 -3.008 -12.293) 12.656 12.120 ( 0.000 0.853 -3.067) 3.183 12.376 ( -0.000 -6.909 4.442) 8.214 13.145 ( -0.000 3.991 5.358) 6.681 13.671 ( -0.000 -6.400 9.014) 11.056 15.341 ( 0.000 -2.711 -5.304) 5.956 15.517 ( 0.000 9.689 -3.146) 10.187 18.549 ( 0.000 -28.262 -22.773) 36.295 19.786 ( -0.000 -20.226 25.767) 32.757 ======================= Grid point 407 (130/147) ======================= q-point: (-0.53 -0.28 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 720 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( -5.204 5.775 -27.968) 29.029 4.135 ( -4.562 8.499 35.387) 36.678 4.542 ( 15.081 -19.834 -28.553) 37.896 5.859 ( 13.693 -38.421 9.934) 41.981 6.331 ( -0.213 -11.220 -7.747) 13.637 6.801 ( 10.519 -16.545 9.015) 21.579 7.441 ( 16.654 -17.516 -25.183) 34.904 8.249 ( 3.113 -2.565 2.245) 4.616 8.375 ( 5.043 -12.941 4.207) 14.512 8.987 ( -0.019 -18.495 25.959) 31.874 9.490 ( 1.890 -2.986 -2.615) 4.397 9.576 ( 5.466 -8.199 0.663) 9.876 11.073 ( -0.617 0.273 0.941) 1.157 11.183 ( -1.471 -2.658 5.222) 6.042 11.858 ( 0.917 1.155 -1.320) 1.979 11.919 ( -2.088 -0.897 -7.469) 7.807 12.236 ( 6.797 -2.819 0.896) 7.412 12.325 ( 6.498 -5.994 2.743) 9.257 13.338 ( 9.945 1.590 5.491) 11.471 13.551 ( 3.763 -10.229 7.849) 13.431 15.401 ( -0.728 8.622 -4.650) 9.823 15.575 ( -9.514 4.831 -3.319) 11.174 18.128 ( 15.023 -26.246 -27.400) 40.808 19.421 ( 12.728 -25.078 30.177) 41.250 ======================= Grid point 430 (131/147) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.615 ( -0.000 -10.546 -0.000) 10.546 3.634 ( -0.000 -13.254 -0.000) 13.254 5.286 ( 0.000 3.444 0.000) 3.444 5.950 ( 0.000 19.431 0.000) 19.431 7.495 ( -0.000 -15.573 -0.000) 15.573 7.782 ( -0.000 -9.798 -0.000) 9.798 8.339 ( -0.000 -10.234 -0.000) 10.234 8.956 ( -0.000 -10.885 -0.000) 10.885 9.201 ( -0.000 -3.283 -0.000) 3.283 9.460 ( -0.000 -7.320 -0.000) 7.320 9.570 ( 0.000 1.310 0.000) 1.310 10.896 ( -0.000 -20.457 -0.000) 20.457 11.138 ( -0.000 -2.714 -0.000) 2.714 11.327 ( -0.000 -0.833 -0.000) 0.833 11.810 ( 0.000 2.860 0.000) 2.860 12.117 ( 0.000 1.482 0.000) 1.482 12.136 ( -0.000 -1.704 -0.000) 1.704 12.809 ( -0.000 -14.259 -0.000) 14.259 13.012 ( -0.000 -1.423 -0.000) 1.423 13.795 ( -0.000 -5.439 -0.000) 5.439 15.144 ( 0.000 8.855 0.000) 8.855 15.751 ( -0.000 -7.230 -0.000) 7.230 19.327 ( 0.000 4.640 0.000) 4.640 20.164 ( -0.000 -15.049 -0.000) 15.049 ======================= Grid point 431 (132/147) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.329 ( -5.230 -8.836 -0.000) 10.268 3.387 ( -1.273 -10.068 -0.000) 10.148 5.487 ( 22.548 -8.456 -0.000) 24.082 6.332 ( 8.367 8.402 0.000) 11.858 6.965 ( -12.054 -21.304 -0.000) 24.478 7.413 ( -8.159 -15.318 -0.000) 17.355 8.255 ( 13.651 -8.865 -0.000) 16.277 8.516 ( -13.243 -6.349 0.000) 14.686 9.056 ( -12.632 -12.048 0.000) 17.456 9.366 ( 16.740 -11.400 -0.000) 20.252 9.738 ( 12.361 -6.365 -0.000) 13.904 10.218 ( -12.070 -22.746 -0.000) 25.750 11.134 ( -10.704 0.299 0.000) 10.708 11.189 ( 7.621 -7.942 -0.000) 11.007 11.845 ( 2.723 1.540 -0.000) 3.128 12.130 ( -2.406 2.120 0.000) 3.206 12.408 ( 21.546 -5.179 -0.000) 22.160 12.580 ( 6.286 -12.301 -0.000) 13.814 13.276 ( 22.537 -0.597 -0.000) 22.545 13.766 ( 9.336 -7.259 -0.000) 11.826 15.297 ( -4.181 9.286 0.000) 10.184 15.572 ( 1.837 -11.794 -0.000) 11.936 19.372 ( 10.423 -9.501 -0.000) 14.103 19.870 ( 3.327 -18.161 -0.000) 18.463 ======================= Grid point 433 (133/147) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.151 ( -0.778 -2.251 -0.000) 2.382 3.197 ( -1.146 -5.641 -0.000) 5.756 5.786 ( 28.445 -12.306 -0.000) 30.993 6.201 ( 1.185 -27.287 -0.000) 27.313 6.753 ( 8.993 2.737 -0.000) 9.400 7.009 ( -3.557 -11.635 -0.000) 12.166 8.292 ( -4.505 2.863 0.000) 5.338 8.417 ( -2.064 -0.841 0.000) 2.228 8.685 ( 15.607 -10.895 -0.000) 19.034 9.145 ( 1.710 -28.492 -0.000) 28.543 9.796 ( 10.371 -9.712 -0.000) 14.209 9.816 ( 6.268 -10.587 -0.000) 12.303 11.047 ( -2.025 3.124 0.000) 3.723 11.122 ( 0.788 -5.721 -0.000) 5.775 11.956 ( 5.451 0.739 -0.000) 5.501 12.075 ( -2.078 -3.100 -0.000) 3.732 12.579 ( 13.853 -10.211 -0.000) 17.210 12.608 ( 15.931 -12.838 -0.000) 20.461 13.693 ( 22.834 -7.081 -0.000) 23.906 13.826 ( 13.827 -12.620 -0.000) 18.721 15.339 ( -5.197 5.634 0.000) 7.665 15.395 ( -1.378 -5.026 -0.000) 5.211 19.417 ( 19.654 -14.743 -0.000) 24.569 19.590 ( 9.790 -21.944 -0.000) 24.028 ======================= Grid point 446 (134/147) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.099 ( 0.000 0.000 -40.133) 40.133 3.099 ( 0.000 0.000 -40.133) 40.133 3.268 ( 0.000 0.000 -23.340) 23.340 5.016 ( -0.000 -0.000 10.149) 10.149 6.380 ( -0.000 -0.000 16.293) 16.293 6.380 ( -0.000 -0.000 16.293) 16.293 6.528 ( 0.000 0.000 -5.577) 5.577 8.247 ( -0.000 -0.000 5.330) 5.330 8.247 ( -0.000 -0.000 5.330) 5.330 9.193 ( -0.000 -0.000 41.149) 41.149 9.382 ( 0.000 0.000 -2.636) 2.636 9.382 ( 0.000 0.000 -2.636) 2.636 11.144 ( -0.000 -0.000 4.379) 4.379 11.144 ( -0.000 -0.000 4.379) 4.379 12.068 ( 0.000 0.000 -4.793) 4.793 12.068 ( 0.000 0.000 -4.793) 4.793 12.071 ( -0.000 -0.000 13.082) 13.082 12.293 ( -0.000 -0.000 10.476) 10.476 13.484 ( -0.000 -0.000 9.810) 9.810 13.484 ( -0.000 -0.000 9.810) 9.810 15.726 ( 0.000 0.000 -6.756) 6.756 15.726 ( 0.000 0.000 -6.756) 6.756 16.580 ( 0.000 0.000 -31.136) 31.136 18.949 ( -0.000 -0.000 20.304) 20.304 ======================= Grid point 471 (135/147) ======================= q-point: (-0.48 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 0.000 10.797 -30.237) 32.107 4.185 ( -0.000 10.506 33.556) 35.162 4.369 ( 0.000 -21.317 -22.459) 30.965 5.715 ( -0.000 -44.445 -4.084) 44.632 6.419 ( -0.000 -17.815 13.460) 22.328 6.602 ( -0.000 -19.019 -6.435) 20.078 7.263 ( 0.000 -13.924 -17.091) 22.045 8.225 ( -0.000 -9.650 1.732) 9.804 8.317 ( -0.000 -8.173 3.238) 8.791 8.996 ( -0.000 -23.409 27.175) 35.867 9.473 ( 0.000 -2.005 -1.603) 2.567 9.520 ( 0.000 -6.788 -2.724) 7.314 11.074 ( -0.000 -0.313 2.226) 2.248 11.204 ( -0.000 -5.052 4.454) 6.735 11.851 ( -0.000 0.259 0.780) 0.822 11.958 ( 0.000 1.045 -4.755) 4.868 12.138 ( 0.000 0.847 -3.139) 3.251 12.270 ( -0.000 -4.248 2.834) 5.107 13.224 ( -0.000 3.647 5.842) 6.887 13.519 ( -0.000 -8.223 7.620) 11.211 15.405 ( 0.000 8.877 -4.752) 10.069 15.689 ( 0.000 7.331 -3.493) 8.120 17.965 ( 0.000 -28.593 -26.965) 39.302 19.287 ( -0.000 -28.603 29.371) 40.997 ======================= Grid point 472 (136/147) ======================= q-point: (-0.48 -0.32 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( -16.904 16.904 -27.665) 36.563 4.153 ( 11.959 -11.959 -11.252) 20.314 4.369 ( -6.864 6.864 12.150) 15.551 5.088 ( 33.987 -33.987 -2.339) 48.122 6.142 ( 5.781 -5.781 2.256) 8.481 6.465 ( 16.634 -16.634 13.625) 27.184 7.142 ( 11.541 -11.541 -27.709) 32.159 8.169 ( 4.407 -4.407 8.721) 10.719 8.228 ( 2.954 -2.954 2.704) 4.976 8.672 ( 11.212 -11.212 28.765) 32.846 9.449 ( 1.199 -1.199 -2.139) 2.729 9.476 ( 2.812 -2.812 -1.112) 4.129 11.080 ( 0.038 -0.038 1.489) 1.490 11.126 ( 2.208 -2.208 3.792) 4.911 11.856 ( -0.062 0.062 0.520) 0.527 11.967 ( -3.519 3.519 0.629) 5.017 12.196 ( 2.026 -2.026 0.647) 2.938 12.219 ( 3.776 -3.776 -0.739) 5.391 13.356 ( 2.495 -2.495 6.189) 7.124 13.370 ( 4.282 -4.282 6.845) 9.139 15.632 ( -8.041 8.041 -4.527) 12.239 15.647 ( -7.001 7.001 -3.863) 10.629 17.671 ( 18.311 -18.311 -29.072) 38.933 18.945 ( 20.020 -20.020 29.448) 40.850 ======================= Grid point 495 (137/147) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.397 ( -0.000 -9.425 -0.000) 9.425 3.401 ( -0.000 -10.084 -0.000) 10.084 5.239 ( -0.000 -7.850 -0.000) 7.850 6.245 ( 0.000 9.296 0.000) 9.296 7.126 ( -0.000 -20.961 -0.000) 20.961 7.498 ( -0.000 -17.888 -0.000) 17.888 8.068 ( -0.000 -16.641 -0.000) 16.641 8.718 ( -0.000 -12.499 -0.000) 12.499 9.120 ( -0.000 -5.964 -0.000) 5.964 9.239 ( -0.000 -15.066 -0.000) 15.066 9.569 ( -0.000 -1.137 -0.000) 1.137 10.367 ( -0.000 -30.018 -0.000) 30.018 11.091 ( -0.000 -1.901 -0.000) 1.901 11.276 ( -0.000 -3.376 -0.000) 3.376 11.836 ( -0.000 -0.031 -0.000) 0.031 12.139 ( 0.000 0.891 0.000) 0.891 12.157 ( 0.000 1.939 0.000) 1.939 12.533 ( -0.000 -13.035 -0.000) 13.035 13.022 ( 0.000 2.105 0.000) 2.105 13.674 ( -0.000 -6.136 -0.000) 6.136 15.343 ( 0.000 10.632 0.000) 10.632 15.552 ( -0.000 -10.674 -0.000) 10.674 19.262 ( -0.000 -11.003 -0.000) 11.003 19.837 ( -0.000 -18.794 -0.000) 18.794 ======================= Grid point 497 (138/147) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.225 ( -5.598 -0.800 0.000) 5.655 3.230 ( -1.608 -4.715 -0.000) 4.982 5.247 ( 22.912 -14.408 -0.000) 27.066 6.233 ( -2.482 -21.817 -0.000) 21.958 6.641 ( 0.544 -8.636 -0.000) 8.654 7.068 ( -2.218 -19.056 -0.000) 19.185 8.032 ( 24.938 -12.042 -0.000) 27.693 8.399 ( -5.798 -5.342 0.000) 7.884 8.767 ( -9.782 -15.736 -0.000) 18.528 9.012 ( 9.367 -25.603 -0.000) 27.262 9.617 ( 7.307 -5.433 -0.000) 9.105 9.790 ( -1.932 -16.969 -0.000) 17.078 11.086 ( 2.058 -2.620 -0.000) 3.331 11.140 ( -5.894 0.005 0.000) 5.894 11.859 ( 3.513 0.221 -0.000) 3.520 12.121 ( -2.163 -4.154 -0.000) 4.684 12.308 ( 13.100 -4.189 -0.000) 13.753 12.383 ( 6.013 -6.661 -0.000) 8.974 13.271 ( 17.343 0.018 -0.000) 17.343 13.618 ( 6.699 -7.757 -0.000) 10.249 15.404 ( 0.158 -3.605 -0.000) 3.609 15.475 ( -6.749 8.200 0.000) 10.620 19.066 ( 14.047 -19.872 -0.000) 24.336 19.438 ( 5.158 -25.238 -0.000) 25.760 ======================= Grid point 499 (139/147) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.164 ( -2.861 2.861 0.000) 4.046 3.164 ( -2.861 2.861 0.000) 4.046 5.598 ( 13.286 -24.078 0.000) 27.500 5.598 ( 24.078 -13.286 0.000) 27.500 6.744 ( 6.372 -11.384 0.000) 13.046 6.744 ( 11.384 -6.372 0.000) 13.046 8.370 ( -0.515 -1.340 0.000) 1.435 8.370 ( 1.340 0.515 0.000) 1.435 8.497 ( 14.158 -25.889 0.000) 29.507 8.497 ( 25.889 -14.158 0.000) 29.507 9.639 ( 6.316 -6.573 0.000) 9.116 9.639 ( 6.573 -6.316 0.000) 9.116 11.080 ( -0.563 0.469 0.000) 0.733 11.080 ( -0.469 0.563 0.000) 0.733 11.972 ( -0.252 -5.341 0.000) 5.347 11.972 ( 5.341 0.252 0.000) 5.347 12.401 ( 7.985 -8.008 0.000) 11.309 12.401 ( 8.008 -7.985 0.000) 11.309 13.548 ( 8.192 -13.168 0.000) 15.508 13.548 ( 13.168 -8.192 0.000) 15.508 15.423 ( -6.335 3.321 0.000) 7.152 15.423 ( -3.321 6.335 0.000) 7.152 19.110 ( 18.950 -20.900 0.000) 28.212 19.110 ( 20.900 -18.950 0.000) 28.212 ======================= Grid point 536 (140/147) ======================= q-point: (-0.44 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( 0.000 29.581 -26.643) 39.810 4.003 ( 0.000 -13.989 -26.470) 29.939 4.425 ( -0.000 9.600 30.486) 31.962 4.736 ( -0.000 -47.367 -15.506) 49.840 6.126 ( -0.000 -10.736 15.279) 18.674 6.230 ( -0.000 -17.669 8.640) 19.669 7.022 ( 0.000 -9.366 -26.547) 28.151 8.129 ( -0.000 -0.482 8.505) 8.519 8.193 ( -0.000 -4.167 3.198) 5.253 8.562 ( -0.000 -17.677 29.064) 34.018 9.440 ( 0.000 -1.174 -1.536) 1.934 9.446 ( 0.000 -1.890 -1.860) 2.651 11.071 ( -0.000 -0.057 2.312) 2.313 11.111 ( -0.000 -3.809 2.734) 4.688 11.861 ( -0.000 0.721 2.706) 2.800 12.012 ( -0.000 3.373 5.011) 6.041 12.152 ( 0.000 0.535 -3.171) 3.216 12.196 ( -0.000 -3.169 0.006) 3.169 13.283 ( -0.000 2.111 6.120) 6.474 13.370 ( -0.000 -6.034 6.539) 8.898 15.657 ( 0.000 14.445 -4.544) 15.142 15.803 ( 0.000 3.907 -3.679) 5.367 17.468 ( 0.000 -19.844 -29.271) 35.363 18.727 ( -0.000 -24.406 27.543) 36.800 ======================= Grid point 560 (141/147) ======================= q-point: (-0.63 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.248 ( -0.000 -4.311 -0.000) 4.311 3.301 ( 0.000 0.672 0.000) 0.672 4.993 ( -0.000 -16.044 -0.000) 16.044 6.253 ( -0.000 -11.039 -0.000) 11.039 6.682 ( -0.000 -22.803 -0.000) 22.803 7.091 ( -0.000 -22.460 -0.000) 22.460 7.730 ( -0.000 -14.565 -0.000) 14.565 8.476 ( -0.000 -11.273 -0.000) 11.273 8.881 ( -0.000 -19.524 -0.000) 19.524 8.890 ( -0.000 -19.471 -0.000) 19.471 9.534 ( -0.000 -2.158 -0.000) 2.158 9.819 ( -0.000 -21.459 -0.000) 21.459 11.063 ( -0.000 -1.003 -0.000) 1.003 11.214 ( -0.000 -2.832 -0.000) 2.832 11.827 ( -0.000 -0.339 -0.000) 0.339 12.146 ( -0.000 -4.580 -0.000) 4.580 12.157 ( 0.000 0.888 0.000) 0.888 12.326 ( -0.000 -6.329 -0.000) 6.329 13.083 ( 0.000 3.680 0.000) 3.680 13.553 ( -0.000 -6.160 -0.000) 6.160 15.401 ( -0.000 -3.048 -0.000) 3.048 15.552 ( 0.000 9.930 0.000) 9.930 18.916 ( -0.000 -22.436 -0.000) 22.436 19.387 ( -0.000 -26.480 -0.000) 26.480 ======================= Grid point 562 (142/147) ======================= q-point: (-0.63 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.233 ( -3.087 5.766 0.000) 6.540 3.302 ( -9.944 7.777 0.000) 12.624 4.970 ( 28.144 -11.607 -0.000) 30.444 5.620 ( -7.018 -36.370 -0.000) 37.041 6.450 ( 14.572 -12.306 -0.000) 19.073 6.658 ( 4.183 -21.941 -0.000) 22.336 7.847 ( 26.046 -5.315 -0.000) 26.583 8.306 ( 2.436 -3.942 -0.000) 4.634 8.389 ( 3.587 -33.419 -0.000) 33.611 8.470 ( -3.568 -13.433 -0.000) 13.899 9.529 ( 3.779 -3.357 -0.000) 5.055 9.568 ( 1.712 -6.617 -0.000) 6.835 11.065 ( 1.252 0.043 -0.000) 1.252 11.122 ( -2.519 -1.890 0.000) 3.149 11.869 ( 3.600 0.979 -0.000) 3.731 11.996 ( -1.205 -6.599 -0.000) 6.708 12.247 ( 6.567 -2.035 -0.000) 6.875 12.291 ( 3.499 -3.770 -0.000) 5.143 13.276 ( 11.078 0.430 -0.000) 11.086 13.451 ( 3.012 -8.847 -0.000) 9.346 15.453 ( -0.638 8.272 0.000) 8.297 15.612 ( -9.888 5.302 0.000) 11.220 18.644 ( 19.314 -20.561 -0.000) 28.210 18.877 ( 8.151 -30.033 -0.000) 31.120 ======================= Grid point 602 (143/147) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.620 ( 0.000 0.000 -14.062) 14.062 3.856 ( 0.000 0.000 -27.988) 27.988 3.856 ( 0.000 0.000 -27.988) 27.988 4.618 ( -0.000 -0.000 25.220) 25.220 6.015 ( -0.000 -0.000 15.818) 15.818 6.015 ( -0.000 -0.000 15.818) 15.818 6.924 ( 0.000 0.000 -28.039) 28.039 8.152 ( -0.000 -0.000 3.201) 3.201 8.152 ( -0.000 -0.000 3.201) 3.201 8.359 ( -0.000 -0.000 35.557) 35.557 9.428 ( 0.000 0.000 -1.511) 1.511 9.428 ( 0.000 0.000 -1.511) 1.511 11.070 ( -0.000 -0.000 2.339) 2.339 11.070 ( -0.000 -0.000 2.339) 2.339 11.870 ( -0.000 -0.000 4.743) 4.743 12.056 ( -0.000 -0.000 10.528) 10.528 12.157 ( 0.000 0.000 -3.180) 3.180 12.157 ( 0.000 0.000 -3.180) 3.180 13.304 ( -0.000 -0.000 6.211) 6.211 13.304 ( -0.000 -0.000 6.211) 6.211 15.842 ( 0.000 0.000 -3.738) 3.738 15.842 ( 0.000 0.000 -3.738) 3.738 17.247 ( 0.000 0.000 -30.039) 30.039 18.456 ( -0.000 -0.000 24.809) 24.809 ======================= Grid point 627 (144/147) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.266 ( 0.000 6.928 0.000) 6.928 3.444 ( 0.000 13.505 0.000) 13.505 4.639 ( -0.000 -18.112 -0.000) 18.112 5.757 ( -0.000 -36.756 -0.000) 36.756 6.248 ( -0.000 -19.758 -0.000) 19.758 6.611 ( -0.000 -25.446 -0.000) 25.446 7.567 ( -0.000 -2.096 -0.000) 2.096 8.281 ( -0.000 -8.110 -0.000) 8.110 8.353 ( -0.000 -30.622 -0.000) 30.622 8.508 ( -0.000 -16.999 -0.000) 16.999 9.491 ( -0.000 -2.047 -0.000) 2.047 9.554 ( -0.000 -7.019 -0.000) 7.019 11.049 ( -0.000 -0.377 -0.000) 0.377 11.152 ( -0.000 -3.544 -0.000) 3.544 11.834 ( 0.000 1.067 0.000) 1.067 12.010 ( -0.000 -6.834 -0.000) 6.834 12.174 ( 0.000 0.858 0.000) 0.858 12.256 ( -0.000 -2.354 -0.000) 2.354 13.157 ( 0.000 3.453 0.000) 3.453 13.422 ( -0.000 -6.914 -0.000) 6.914 15.458 ( 0.000 8.719 0.000) 8.719 15.728 ( 0.000 7.470 0.000) 7.470 18.433 ( -0.000 -23.959 -0.000) 23.959 18.795 ( -0.000 -31.868 -0.000) 31.868 ======================= Grid point 629 (145/147) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.472 ( -13.235 11.744 0.000) 17.694 3.472 ( -11.744 13.235 0.000) 17.694 4.857 ( 5.242 -31.358 0.000) 31.793 4.857 ( 31.358 -5.242 0.000) 31.793 6.206 ( 12.745 -19.436 0.000) 23.242 6.206 ( 19.436 -12.745 0.000) 23.242 7.809 ( 6.683 -14.809 0.000) 16.247 7.809 ( 14.809 -6.683 0.000) 16.247 8.248 ( 3.811 -6.587 0.000) 7.610 8.248 ( 6.587 -3.811 0.000) 7.610 9.482 ( 1.632 -2.339 0.000) 2.853 9.482 ( 2.339 -1.632 0.000) 2.853 11.074 ( -0.307 -2.236 0.000) 2.257 11.074 ( 2.236 0.307 0.000) 2.257 11.894 ( -0.122 -2.265 0.000) 2.268 11.894 ( 2.265 0.122 0.000) 2.268 12.221 ( 1.088 -2.616 0.000) 2.833 12.221 ( 2.616 -1.088 0.000) 2.833 13.287 ( -0.521 -6.796 -0.000) 6.816 13.287 ( 6.796 0.521 -0.000) 6.816 15.686 ( -12.828 2.257 0.000) 13.025 15.686 ( -2.257 12.828 0.000) 13.025 18.307 ( 17.051 -19.607 0.000) 25.984 18.307 ( 19.607 -17.051 0.000) 25.984 ======================= Grid point 694 (146/147) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.544 ( 0.000 21.082 0.000) 21.082 3.795 ( 0.000 19.207 0.000) 19.207 4.324 ( -0.000 -12.166 -0.000) 12.166 4.924 ( -0.000 -43.312 -0.000) 43.312 5.927 ( -0.000 -11.604 -0.000) 11.604 6.099 ( -0.000 -24.105 -0.000) 24.105 7.584 ( 0.000 2.324 0.000) 2.324 7.820 ( -0.000 -20.014 -0.000) 20.014 8.158 ( -0.000 -4.162 -0.000) 4.162 8.228 ( -0.000 -10.514 -0.000) 10.514 9.457 ( -0.000 -1.200 -0.000) 1.200 9.468 ( -0.000 -2.404 -0.000) 2.404 11.045 ( -0.000 -0.086 -0.000) 0.086 11.080 ( -0.000 -3.205 -0.000) 3.205 11.861 ( 0.000 1.320 0.000) 1.320 11.908 ( -0.000 -3.280 -0.000) 3.280 12.189 ( 0.000 0.538 0.000) 0.538 12.213 ( -0.000 -1.769 -0.000) 1.769 13.213 ( 0.000 2.016 0.000) 2.016 13.293 ( -0.000 -5.431 -0.000) 5.431 15.707 ( 0.000 14.065 0.000) 14.065 15.843 ( 0.000 3.972 0.000) 3.972 18.032 ( -0.000 -14.814 -0.000) 14.814 18.184 ( -0.000 -26.716 -0.000) 26.716 ======================= Grid point 762 (147/147) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.037 ( 0.000 -0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.196 ( -0.000 -0.000 0.000) 0.000 4.196 ( -0.000 -0.000 0.000) 0.000 5.808 ( 0.000 -0.000 0.000) 0.000 5.808 ( 0.000 -0.000 0.000) 0.000 7.615 ( 0.000 -0.000 0.000) 0.000 7.615 ( 0.000 0.000 0.000) 0.000 8.116 ( 0.000 -0.000 0.000) 0.000 8.116 ( 0.000 -0.000 0.000) 0.000 9.445 ( 0.000 -0.000 0.000) 0.000 9.445 ( 0.000 -0.000 0.000) 0.000 11.045 ( -0.000 -0.000 0.000) 0.000 11.045 ( -0.000 -0.000 0.000) 0.000 11.876 ( 0.000 0.000 0.000) 0.000 11.876 ( 0.000 -0.000 0.000) 0.000 12.194 ( 0.000 0.000 0.000) 0.000 12.194 ( 0.000 0.000 0.000) 0.000 13.234 ( 0.000 -0.000 0.000) 0.000 13.234 ( 0.000 -0.000 0.000) 0.000 15.883 ( 0.000 -0.000 0.000) 0.000 15.883 ( 0.000 -0.000 0.000) 0.000 17.880 ( 0.000 0.000 0.000) 0.000 17.880 ( 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 3/34560 10.0 8192.336 8192.336 7044.413 -0.000 -0.000 0.000 3/34560 20.0 2346.433 2346.433 1874.566 -0.000 -0.000 0.000 3/34560 30.0 710.869 710.869 406.572 -0.000 -0.000 0.000 3/34560 40.0 339.956 339.956 179.095 -0.000 -0.000 0.000 3/34560 50.0 198.683 198.683 107.444 -0.000 -0.000 0.000 3/34560 60.0 129.194 129.194 74.628 -0.000 -0.000 0.000 3/34560 70.0 90.385 90.385 56.065 -0.000 -0.000 0.000 3/34560 80.0 67.089 67.089 44.217 -0.000 -0.000 0.000 3/34560 90.0 52.259 52.259 36.093 -0.000 -0.000 0.000 3/34560 100.0 42.304 42.304 30.254 -0.000 -0.000 0.000 3/34560 110.0 35.306 35.306 25.909 -0.000 -0.000 0.000 3/34560 120.0 30.190 30.190 22.583 -0.000 -0.000 0.000 3/34560 130.0 26.327 26.327 19.976 -0.000 -0.000 0.000 3/34560 140.0 23.329 23.329 17.892 -0.000 -0.000 0.000 3/34560 150.0 20.946 20.946 16.194 -0.000 -0.000 0.000 3/34560 160.0 19.014 19.014 14.790 -0.000 -0.000 0.000 3/34560 170.0 17.419 17.419 13.611 -0.000 -0.000 0.000 3/34560 180.0 16.082 16.082 12.610 -0.000 -0.000 0.000 3/34560 190.0 14.946 14.946 11.750 -0.000 -0.000 0.000 3/34560 200.0 13.970 13.970 11.004 -0.000 -0.000 0.000 3/34560 210.0 13.121 13.121 10.350 -0.000 -0.000 0.000 3/34560 220.0 12.376 12.376 9.773 -0.000 -0.000 0.000 3/34560 230.0 11.718 11.718 9.260 -0.000 -0.000 0.000 3/34560 240.0 11.130 11.130 8.801 -0.000 -0.000 0.000 3/34560 250.0 10.603 10.603 8.387 -0.000 -0.000 0.000 3/34560 260.0 10.127 10.127 8.013 -0.000 -0.000 0.000 3/34560 270.0 9.695 9.695 7.672 -0.000 -0.000 0.000 3/34560 280.0 9.301 9.301 7.361 -0.000 -0.000 0.000 3/34560 290.0 8.939 8.939 7.075 -0.000 -0.000 0.000 3/34560 300.0 8.607 8.607 6.811 -0.000 -0.000 0.000 3/34560 310.0 8.300 8.300 6.568 -0.000 -0.000 0.000 3/34560 320.0 8.015 8.015 6.342 -0.000 -0.000 0.000 3/34560 330.0 7.750 7.750 6.132 -0.000 -0.000 0.000 3/34560 340.0 7.503 7.503 5.936 -0.000 -0.000 0.000 3/34560 350.0 7.272 7.272 5.752 -0.000 -0.000 0.000 3/34560 360.0 7.055 7.055 5.580 -0.000 -0.000 0.000 3/34560 370.0 6.852 6.852 5.419 -0.000 -0.000 0.000 3/34560 380.0 6.660 6.660 5.267 -0.000 -0.000 0.000 3/34560 390.0 6.480 6.480 5.123 -0.000 -0.000 0.000 3/34560 400.0 6.309 6.309 4.988 -0.000 -0.000 0.000 3/34560 410.0 6.147 6.147 4.859 -0.000 -0.000 0.000 3/34560 420.0 5.994 5.994 4.738 -0.000 -0.000 0.000 3/34560 430.0 5.849 5.849 4.622 -0.000 -0.000 0.000 3/34560 440.0 5.710 5.710 4.512 -0.000 -0.000 0.000 3/34560 450.0 5.578 5.578 4.408 -0.000 -0.000 0.000 3/34560 460.0 5.453 5.453 4.308 -0.000 -0.000 0.000 3/34560 470.0 5.333 5.333 4.213 -0.000 -0.000 0.000 3/34560 480.0 5.218 5.218 4.122 -0.000 -0.000 0.000 3/34560 490.0 5.108 5.108 4.035 -0.000 -0.000 0.000 3/34560 500.0 5.003 5.003 3.951 -0.000 -0.000 0.000 3/34560 510.0 4.902 4.902 3.871 -0.000 -0.000 0.000 3/34560 520.0 4.805 4.805 3.795 -0.000 -0.000 0.000 3/34560 530.0 4.713 4.713 3.721 -0.000 -0.000 0.000 3/34560 540.0 4.623 4.623 3.650 -0.000 -0.000 0.000 3/34560 550.0 4.537 4.537 3.582 -0.000 -0.000 0.000 3/34560 560.0 4.455 4.455 3.517 -0.000 -0.000 0.000 3/34560 570.0 4.375 4.375 3.454 -0.000 -0.000 0.000 3/34560 580.0 4.298 4.298 3.393 -0.000 -0.000 0.000 3/34560 590.0 4.224 4.224 3.334 -0.000 -0.000 0.000 3/34560 600.0 4.152 4.152 3.277 -0.000 -0.000 0.000 3/34560 610.0 4.083 4.083 3.222 -0.000 -0.000 0.000 3/34560 620.0 4.016 4.016 3.170 -0.000 -0.000 0.000 3/34560 630.0 3.951 3.951 3.118 -0.000 -0.000 0.000 3/34560 640.0 3.889 3.889 3.069 -0.000 -0.000 0.000 3/34560 650.0 3.828 3.828 3.021 -0.000 -0.000 0.000 3/34560 660.0 3.769 3.769 2.974 -0.000 -0.000 0.000 3/34560 670.0 3.712 3.712 2.929 -0.000 -0.000 0.000 3/34560 680.0 3.657 3.657 2.885 -0.000 -0.000 0.000 3/34560 690.0 3.604 3.604 2.843 -0.000 -0.000 0.000 3/34560 700.0 3.551 3.551 2.802 -0.000 -0.000 0.000 3/34560 710.0 3.501 3.501 2.762 -0.000 -0.000 0.000 3/34560 720.0 3.452 3.452 2.723 -0.000 -0.000 0.000 3/34560 730.0 3.404 3.404 2.685 -0.000 -0.000 0.000 3/34560 740.0 3.358 3.358 2.649 -0.000 -0.000 0.000 3/34560 750.0 3.312 3.312 2.613 -0.000 -0.000 0.000 3/34560 760.0 3.268 3.268 2.578 -0.000 -0.000 0.000 3/34560 770.0 3.226 3.226 2.544 -0.000 -0.000 0.000 3/34560 780.0 3.184 3.184 2.511 -0.000 -0.000 0.000 3/34560 790.0 3.143 3.143 2.479 -0.000 -0.000 0.000 3/34560 800.0 3.104 3.104 2.448 -0.000 -0.000 0.000 3/34560 810.0 3.065 3.065 2.417 -0.000 -0.000 0.000 3/34560 820.0 3.028 3.028 2.388 -0.000 -0.000 0.000 3/34560 830.0 2.991 2.991 2.359 -0.000 -0.000 0.000 3/34560 840.0 2.955 2.955 2.330 -0.000 -0.000 0.000 3/34560 850.0 2.920 2.920 2.303 -0.000 -0.000 0.000 3/34560 860.0 2.886 2.886 2.276 -0.000 -0.000 0.000 3/34560 870.0 2.853 2.853 2.249 -0.000 -0.000 0.000 3/34560 880.0 2.820 2.820 2.224 -0.000 -0.000 0.000 3/34560 890.0 2.788 2.788 2.199 -0.000 -0.000 0.000 3/34560 900.0 2.757 2.757 2.174 -0.000 -0.000 0.000 3/34560 910.0 2.727 2.727 2.150 -0.000 -0.000 0.000 3/34560 920.0 2.697 2.697 2.126 -0.000 -0.000 0.000 3/34560 930.0 2.668 2.668 2.103 -0.000 -0.000 0.000 3/34560 940.0 2.639 2.639 2.081 -0.000 -0.000 0.000 3/34560 950.0 2.611 2.611 2.059 -0.000 -0.000 0.000 3/34560 960.0 2.584 2.584 2.037 -0.000 -0.000 0.000 3/34560 970.0 2.557 2.557 2.016 -0.000 -0.000 0.000 3/34560 980.0 2.531 2.531 1.996 -0.000 -0.000 0.000 3/34560 990.0 2.505 2.505 1.975 -0.000 -0.000 0.000 3/34560 1000.0 2.480 2.480 1.955 -0.000 -0.000 0.000 3/34560 Thermal conductivity related properties were written into "kappa-m112120.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:04:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|