----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:54:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.172478540019796 0.000000000000000 0.000000000000000 b -3.086239270009898 5.345523219971426 0.000000000000000 c 0.000000000000000 0.000000000000000 5.062139340000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 *2 F 0.14094825945234 0.85905174054766 0.76800157076295 18.998 3 F 0.71810348109533 0.85905174054766 0.76800157076295 18.998 4 F 0.14094825945234 0.28189651890467 0.76800157076295 18.998 5 F 0.28189651890467 0.14094825945234 0.23199842923705 18.998 6 F 0.85905174054766 0.71810348109533 0.23199842923705 18.998 7 F 0.85905174054766 0.14094825945234 0.23199842923705 18.998 *8 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 *9 Cs 0.33333333333333 0.66666666666667 0.27049758553212 132.905 10 Cs 0.66666666666667 0.33333333333333 0.72950241446788 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.172478540019796 0.000000000000000 0.000000000000000 b -3.086239270009898 5.345523219971426 0.000000000000000 c 0.000000000000000 0.000000000000000 5.062139340000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 *2 F 0.14094825945234 0.85905174054766 0.76800157076295 18.998 > 2 3 F 0.71810348109533 0.85905174054766 0.76800157076295 18.998 > 3 4 F 0.14094825945234 0.28189651890467 0.76800157076295 18.998 > 4 5 F 0.28189651890467 0.14094825945234 0.23199842923705 18.998 > 5 6 F 0.85905174054766 0.71810348109533 0.23199842923705 18.998 > 6 7 F 0.85905174054766 0.14094825945234 0.23199842923705 18.998 > 7 *8 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 8 *9 Cs 0.33333333333333 0.66666666666667 0.27049758553212 132.905 > 9 10 Cs 0.66666666666667 0.33333333333333 0.72950241446788 132.905 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.344957080039592 0.000000000000000 0.000000000000000 b -6.172478540019796 10.691046439942852 0.000000000000000 c 0.000000000000000 0.000000000000000 15.186418020000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.16666666666667 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.16666666666667 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.16666666666667 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.16666666666667 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.00000000000000 0.83333333333333 6.941 > 1 10 Li 0.50000000000000 0.00000000000000 0.83333333333333 6.941 > 1 11 Li 0.00000000000000 0.50000000000000 0.83333333333333 6.941 > 1 12 Li 0.50000000000000 0.50000000000000 0.83333333333333 6.941 > 1 *13 F 0.07047412972617 0.42952587027383 0.25600052358765 18.998 > 2 14 F 0.57047412972617 0.42952587027383 0.25600052358765 18.998 > 2 15 F 0.07047412972617 0.92952587027383 0.25600052358765 18.998 > 2 16 F 0.57047412972617 0.92952587027383 0.25600052358765 18.998 > 2 17 F 0.07047412972617 0.42952587027383 0.58933385692098 18.998 > 2 18 F 0.57047412972617 0.42952587027383 0.58933385692098 18.998 > 2 19 F 0.07047412972617 0.92952587027383 0.58933385692098 18.998 > 2 20 F 0.57047412972617 0.92952587027383 0.58933385692098 18.998 > 2 21 F 0.07047412972617 0.42952587027383 0.92266719025432 18.998 > 2 22 F 0.57047412972617 0.42952587027383 0.92266719025432 18.998 > 2 23 F 0.07047412972617 0.92952587027383 0.92266719025432 18.998 > 2 24 F 0.57047412972617 0.92952587027383 0.92266719025432 18.998 > 2 25 F 0.35905174054766 0.42952587027383 0.25600052358765 18.998 > 3 26 F 0.85905174054766 0.42952587027383 0.25600052358765 18.998 > 3 27 F 0.35905174054766 0.92952587027383 0.25600052358765 18.998 > 3 28 F 0.85905174054766 0.92952587027383 0.25600052358765 18.998 > 3 29 F 0.35905174054766 0.42952587027383 0.58933385692098 18.998 > 3 30 F 0.85905174054766 0.42952587027383 0.58933385692098 18.998 > 3 31 F 0.35905174054766 0.92952587027383 0.58933385692098 18.998 > 3 32 F 0.85905174054766 0.92952587027383 0.58933385692098 18.998 > 3 33 F 0.35905174054766 0.42952587027383 0.92266719025432 18.998 > 3 34 F 0.85905174054766 0.42952587027383 0.92266719025432 18.998 > 3 35 F 0.35905174054766 0.92952587027383 0.92266719025432 18.998 > 3 36 F 0.85905174054766 0.92952587027383 0.92266719025432 18.998 > 3 37 F 0.07047412972617 0.14094825945234 0.25600052358765 18.998 > 4 38 F 0.57047412972617 0.14094825945234 0.25600052358765 18.998 > 4 39 F 0.07047412972617 0.64094825945234 0.25600052358765 18.998 > 4 40 F 0.57047412972617 0.64094825945234 0.25600052358765 18.998 > 4 41 F 0.07047412972617 0.14094825945234 0.58933385692098 18.998 > 4 42 F 0.57047412972617 0.14094825945234 0.58933385692098 18.998 > 4 43 F 0.07047412972617 0.64094825945234 0.58933385692098 18.998 > 4 44 F 0.57047412972617 0.64094825945234 0.58933385692098 18.998 > 4 45 F 0.07047412972617 0.14094825945234 0.92266719025432 18.998 > 4 46 F 0.57047412972617 0.14094825945234 0.92266719025432 18.998 > 4 47 F 0.07047412972617 0.64094825945234 0.92266719025432 18.998 > 4 48 F 0.57047412972617 0.64094825945234 0.92266719025432 18.998 > 4 49 F 0.14094825945234 0.07047412972617 0.07733280974568 18.998 > 5 50 F 0.64094825945234 0.07047412972617 0.07733280974568 18.998 > 5 51 F 0.14094825945234 0.57047412972617 0.07733280974568 18.998 > 5 52 F 0.64094825945234 0.57047412972617 0.07733280974568 18.998 > 5 53 F 0.14094825945234 0.07047412972617 0.41066614307902 18.998 > 5 54 F 0.64094825945234 0.07047412972617 0.41066614307902 18.998 > 5 55 F 0.14094825945234 0.57047412972617 0.41066614307902 18.998 > 5 56 F 0.64094825945234 0.57047412972617 0.41066614307902 18.998 > 5 57 F 0.14094825945234 0.07047412972617 0.74399947641235 18.998 > 5 58 F 0.64094825945234 0.07047412972617 0.74399947641235 18.998 > 5 59 F 0.14094825945234 0.57047412972617 0.74399947641235 18.998 > 5 60 F 0.64094825945234 0.57047412972617 0.74399947641235 18.998 > 5 61 F 0.42952587027383 0.35905174054766 0.07733280974568 18.998 > 6 62 F 0.92952587027383 0.35905174054766 0.07733280974568 18.998 > 6 63 F 0.42952587027383 0.85905174054766 0.07733280974568 18.998 > 6 64 F 0.92952587027383 0.85905174054766 0.07733280974568 18.998 > 6 65 F 0.42952587027383 0.35905174054766 0.41066614307902 18.998 > 6 66 F 0.92952587027383 0.35905174054766 0.41066614307902 18.998 > 6 67 F 0.42952587027383 0.85905174054766 0.41066614307902 18.998 > 6 68 F 0.92952587027383 0.85905174054766 0.41066614307902 18.998 > 6 69 F 0.42952587027383 0.35905174054766 0.74399947641235 18.998 > 6 70 F 0.92952587027383 0.35905174054766 0.74399947641235 18.998 > 6 71 F 0.42952587027383 0.85905174054766 0.74399947641235 18.998 > 6 72 F 0.92952587027383 0.85905174054766 0.74399947641235 18.998 > 6 73 F 0.42952587027383 0.07047412972617 0.07733280974568 18.998 > 7 74 F 0.92952587027383 0.07047412972617 0.07733280974568 18.998 > 7 75 F 0.42952587027383 0.57047412972617 0.07733280974568 18.998 > 7 76 F 0.92952587027383 0.57047412972617 0.07733280974568 18.998 > 7 77 F 0.42952587027383 0.07047412972617 0.41066614307902 18.998 > 7 78 F 0.92952587027383 0.07047412972617 0.41066614307902 18.998 > 7 79 F 0.42952587027383 0.57047412972617 0.41066614307902 18.998 > 7 80 F 0.92952587027383 0.57047412972617 0.41066614307902 18.998 > 7 81 F 0.42952587027383 0.07047412972617 0.74399947641235 18.998 > 7 82 F 0.92952587027383 0.07047412972617 0.74399947641235 18.998 > 7 83 F 0.42952587027383 0.57047412972617 0.74399947641235 18.998 > 7 84 F 0.92952587027383 0.57047412972617 0.74399947641235 18.998 > 7 *85 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 8 86 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 8 87 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 8 88 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 8 89 Ga 0.00000000000000 0.00000000000000 0.33333333333333 69.723 > 8 90 Ga 0.50000000000000 0.00000000000000 0.33333333333333 69.723 > 8 91 Ga 0.00000000000000 0.50000000000000 0.33333333333333 69.723 > 8 92 Ga 0.50000000000000 0.50000000000000 0.33333333333333 69.723 > 8 93 Ga 0.00000000000000 0.00000000000000 0.66666666666667 69.723 > 8 94 Ga 0.50000000000000 0.00000000000000 0.66666666666667 69.723 > 8 95 Ga 0.00000000000000 0.50000000000000 0.66666666666667 69.723 > 8 96 Ga 0.50000000000000 0.50000000000000 0.66666666666667 69.723 > 8 *97 Cs 0.16666666666667 0.33333333333333 0.09016586184404 132.905 > 9 98 Cs 0.66666666666667 0.33333333333333 0.09016586184404 132.905 > 9 99 Cs 0.16666666666667 0.83333333333333 0.09016586184404 132.905 > 9 100 Cs 0.66666666666667 0.83333333333333 0.09016586184404 132.905 > 9 101 Cs 0.16666666666667 0.33333333333333 0.42349919517737 132.905 > 9 102 Cs 0.66666666666667 0.33333333333333 0.42349919517737 132.905 > 9 103 Cs 0.16666666666667 0.83333333333333 0.42349919517737 132.905 > 9 104 Cs 0.66666666666667 0.83333333333333 0.42349919517737 132.905 > 9 105 Cs 0.16666666666667 0.33333333333333 0.75683252851071 132.905 > 9 106 Cs 0.66666666666667 0.33333333333333 0.75683252851071 132.905 > 9 107 Cs 0.16666666666667 0.83333333333333 0.75683252851071 132.905 > 9 108 Cs 0.66666666666667 0.83333333333333 0.75683252851071 132.905 > 9 109 Cs 0.33333333333333 0.16666666666667 0.24316747148929 132.905 > 10 110 Cs 0.83333333333333 0.16666666666667 0.24316747148929 132.905 > 10 111 Cs 0.33333333333333 0.66666666666667 0.24316747148929 132.905 > 10 112 Cs 0.83333333333333 0.66666666666667 0.24316747148929 132.905 > 10 113 Cs 0.33333333333333 0.16666666666667 0.57650080482263 132.905 > 10 114 Cs 0.83333333333333 0.16666666666667 0.57650080482263 132.905 > 10 115 Cs 0.33333333333333 0.66666666666667 0.57650080482263 132.905 > 10 116 Cs 0.83333333333333 0.66666666666667 0.57650080482263 132.905 > 10 117 Cs 0.33333333333333 0.16666666666667 0.90983413815596 132.905 > 10 118 Cs 0.83333333333333 0.16666666666667 0.90983413815596 132.905 > 10 119 Cs 0.33333333333333 0.66666666666667 0.90983413815596 132.905 > 10 120 Cs 0.83333333333333 0.66666666666667 0.90983413815596 132.905 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2993452 -0.0000000 0.0000000 0.0000000 2.2993452 0.0000000 0.0000000 0.0000000 2.2772652 -------------------------- Born effective charges -------------------------- 1 Li 0.9145240 -0.0000000 0.0000000 0.0000000 0.9145240 -0.0000000 0.0000000 0.0000000 1.2539905 2 F -1.1327330 0.0774036 0.1797982 0.0774036 -1.0433550 -0.1038065 0.1490432 -0.0860501 -1.1079348 3 F -1.1327330 -0.0774036 -0.1797982 -0.0774036 -1.0433550 -0.1038065 -0.1490432 -0.0860501 -1.1079348 4 F -0.9986660 0.0000000 -0.0000000 0.0000000 -1.1774220 0.2076131 0.0000000 0.1721003 -1.1079348 5 F -1.1327330 -0.0774036 -0.1797982 -0.0774036 -1.0433550 -0.1038065 -0.1490432 -0.0860501 -1.1079348 6 F -0.9986660 0.0000000 -0.0000000 0.0000000 -1.1774220 0.2076131 0.0000000 0.1721003 -1.1079348 7 F -1.1327330 0.0774036 0.1797982 0.0774036 -1.0433550 -0.1038065 0.1490432 -0.0860501 -1.1079348 8 Ga 2.7667834 -0.0000000 0.0000000 0.0000000 2.7667834 -0.0000000 0.0000000 0.0000000 2.9048813 9 Cs 1.4234783 -0.0000000 0.0000000 0.0000000 1.4234783 -0.0000000 0.0000000 0.0000000 1.2443685 10 Cs 1.4234783 -0.0000000 0.0000000 0.0000000 1.4234783 -0.0000000 0.0000000 0.0000000 1.2443685 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 534 Number of blocks in projector: 350 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 101 Use standard eigh solver. Tree of FC basis block matrices: - (534, 523), data: False |-- (101, 97), data: True |-- (194, 192), data: True |-- (239, 234), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 100 / 160 - Time: 0.444 Solver_block: 160 / 160 - Time: 0.311 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.772 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 5880/5880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 534 Number of blocks in projector: 350 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 101 Use standard eigh solver. Tree of FC basis block matrices: - (534, 523), data: False |-- (101, 97), data: True |-- (194, 192), data: True |-- (239, 234), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 21:54:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:54:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.172478540019796 0.000000000000000 0.000000000000000 b -3.086239270009898 5.345523219971426 0.000000000000000 c 0.000000000000000 0.000000000000000 5.062139340000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 F 0.14094825945234 0.85905174054766 0.76800157076295 18.998 3 F 0.71810348109533 0.85905174054766 0.76800157076295 18.998 4 F 0.14094825945234 0.28189651890467 0.76800157076295 18.998 5 F 0.28189651890467 0.14094825945234 0.23199842923705 18.998 6 F 0.85905174054766 0.71810348109533 0.23199842923705 18.998 7 F 0.85905174054766 0.14094825945234 0.23199842923705 18.998 8 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 9 Cs 0.33333333333333 0.66666666666667 0.27049758553212 132.905 10 Cs 0.66666666666667 0.33333333333333 0.72950241446788 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.344957080039592 0.000000000000000 0.000000000000000 b -6.172478540019796 10.691046439942852 0.000000000000000 c 0.000000000000000 0.000000000000000 15.186418020000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.16666666666667 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.16666666666667 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.16666666666667 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.16666666666667 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.00000000000000 0.83333333333333 6.941 > 1 10 Li 0.50000000000000 0.00000000000000 0.83333333333333 6.941 > 1 11 Li 0.00000000000000 0.50000000000000 0.83333333333333 6.941 > 1 12 Li 0.50000000000000 0.50000000000000 0.83333333333333 6.941 > 1 13 F 0.07047412972617 0.42952587027383 0.25600052358765 18.998 > 13 14 F 0.57047412972617 0.42952587027383 0.25600052358765 18.998 > 13 15 F 0.07047412972617 0.92952587027383 0.25600052358765 18.998 > 13 16 F 0.57047412972617 0.92952587027383 0.25600052358765 18.998 > 13 17 F 0.07047412972617 0.42952587027383 0.58933385692098 18.998 > 13 18 F 0.57047412972617 0.42952587027383 0.58933385692098 18.998 > 13 19 F 0.07047412972617 0.92952587027383 0.58933385692098 18.998 > 13 20 F 0.57047412972617 0.92952587027383 0.58933385692098 18.998 > 13 21 F 0.07047412972617 0.42952587027383 0.92266719025432 18.998 > 13 22 F 0.57047412972617 0.42952587027383 0.92266719025432 18.998 > 13 23 F 0.07047412972617 0.92952587027383 0.92266719025432 18.998 > 13 24 F 0.57047412972617 0.92952587027383 0.92266719025432 18.998 > 13 25 F 0.35905174054766 0.42952587027383 0.25600052358765 18.998 > 25 26 F 0.85905174054766 0.42952587027383 0.25600052358765 18.998 > 25 27 F 0.35905174054766 0.92952587027383 0.25600052358765 18.998 > 25 28 F 0.85905174054766 0.92952587027383 0.25600052358765 18.998 > 25 29 F 0.35905174054766 0.42952587027383 0.58933385692098 18.998 > 25 30 F 0.85905174054766 0.42952587027383 0.58933385692098 18.998 > 25 31 F 0.35905174054766 0.92952587027383 0.58933385692098 18.998 > 25 32 F 0.85905174054766 0.92952587027383 0.58933385692098 18.998 > 25 33 F 0.35905174054766 0.42952587027383 0.92266719025432 18.998 > 25 34 F 0.85905174054766 0.42952587027383 0.92266719025432 18.998 > 25 35 F 0.35905174054766 0.92952587027383 0.92266719025432 18.998 > 25 36 F 0.85905174054766 0.92952587027383 0.92266719025432 18.998 > 25 37 F 0.07047412972617 0.14094825945234 0.25600052358765 18.998 > 37 38 F 0.57047412972617 0.14094825945234 0.25600052358765 18.998 > 37 39 F 0.07047412972617 0.64094825945234 0.25600052358765 18.998 > 37 40 F 0.57047412972617 0.64094825945234 0.25600052358765 18.998 > 37 41 F 0.07047412972617 0.14094825945234 0.58933385692098 18.998 > 37 42 F 0.57047412972617 0.14094825945234 0.58933385692098 18.998 > 37 43 F 0.07047412972617 0.64094825945234 0.58933385692098 18.998 > 37 44 F 0.57047412972617 0.64094825945234 0.58933385692098 18.998 > 37 45 F 0.07047412972617 0.14094825945234 0.92266719025432 18.998 > 37 46 F 0.57047412972617 0.14094825945234 0.92266719025432 18.998 > 37 47 F 0.07047412972617 0.64094825945234 0.92266719025432 18.998 > 37 48 F 0.57047412972617 0.64094825945234 0.92266719025432 18.998 > 37 49 F 0.14094825945234 0.07047412972617 0.07733280974568 18.998 > 49 50 F 0.64094825945234 0.07047412972617 0.07733280974568 18.998 > 49 51 F 0.14094825945234 0.57047412972617 0.07733280974568 18.998 > 49 52 F 0.64094825945234 0.57047412972617 0.07733280974568 18.998 > 49 53 F 0.14094825945234 0.07047412972617 0.41066614307902 18.998 > 49 54 F 0.64094825945234 0.07047412972617 0.41066614307902 18.998 > 49 55 F 0.14094825945234 0.57047412972617 0.41066614307902 18.998 > 49 56 F 0.64094825945234 0.57047412972617 0.41066614307902 18.998 > 49 57 F 0.14094825945234 0.07047412972617 0.74399947641235 18.998 > 49 58 F 0.64094825945234 0.07047412972617 0.74399947641235 18.998 > 49 59 F 0.14094825945234 0.57047412972617 0.74399947641235 18.998 > 49 60 F 0.64094825945234 0.57047412972617 0.74399947641235 18.998 > 49 61 F 0.42952587027383 0.35905174054766 0.07733280974568 18.998 > 61 62 F 0.92952587027383 0.35905174054766 0.07733280974568 18.998 > 61 63 F 0.42952587027383 0.85905174054766 0.07733280974568 18.998 > 61 64 F 0.92952587027383 0.85905174054766 0.07733280974568 18.998 > 61 65 F 0.42952587027383 0.35905174054766 0.41066614307902 18.998 > 61 66 F 0.92952587027383 0.35905174054766 0.41066614307902 18.998 > 61 67 F 0.42952587027383 0.85905174054766 0.41066614307902 18.998 > 61 68 F 0.92952587027383 0.85905174054766 0.41066614307902 18.998 > 61 69 F 0.42952587027383 0.35905174054766 0.74399947641235 18.998 > 61 70 F 0.92952587027383 0.35905174054766 0.74399947641235 18.998 > 61 71 F 0.42952587027383 0.85905174054766 0.74399947641235 18.998 > 61 72 F 0.92952587027383 0.85905174054766 0.74399947641235 18.998 > 61 73 F 0.42952587027383 0.07047412972617 0.07733280974568 18.998 > 73 74 F 0.92952587027383 0.07047412972617 0.07733280974568 18.998 > 73 75 F 0.42952587027383 0.57047412972617 0.07733280974568 18.998 > 73 76 F 0.92952587027383 0.57047412972617 0.07733280974568 18.998 > 73 77 F 0.42952587027383 0.07047412972617 0.41066614307902 18.998 > 73 78 F 0.92952587027383 0.07047412972617 0.41066614307902 18.998 > 73 79 F 0.42952587027383 0.57047412972617 0.41066614307902 18.998 > 73 80 F 0.92952587027383 0.57047412972617 0.41066614307902 18.998 > 73 81 F 0.42952587027383 0.07047412972617 0.74399947641235 18.998 > 73 82 F 0.92952587027383 0.07047412972617 0.74399947641235 18.998 > 73 83 F 0.42952587027383 0.57047412972617 0.74399947641235 18.998 > 73 84 F 0.92952587027383 0.57047412972617 0.74399947641235 18.998 > 73 85 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 85 86 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 85 87 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 85 88 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 85 89 Ga 0.00000000000000 0.00000000000000 0.33333333333333 69.723 > 85 90 Ga 0.50000000000000 0.00000000000000 0.33333333333333 69.723 > 85 91 Ga 0.00000000000000 0.50000000000000 0.33333333333333 69.723 > 85 92 Ga 0.50000000000000 0.50000000000000 0.33333333333333 69.723 > 85 93 Ga 0.00000000000000 0.00000000000000 0.66666666666667 69.723 > 85 94 Ga 0.50000000000000 0.00000000000000 0.66666666666667 69.723 > 85 95 Ga 0.00000000000000 0.50000000000000 0.66666666666667 69.723 > 85 96 Ga 0.50000000000000 0.50000000000000 0.66666666666667 69.723 > 85 97 Cs 0.16666666666667 0.33333333333333 0.09016586184404 132.905 > 97 98 Cs 0.66666666666667 0.33333333333333 0.09016586184404 132.905 > 97 99 Cs 0.16666666666667 0.83333333333333 0.09016586184404 132.905 > 97 100 Cs 0.66666666666667 0.83333333333333 0.09016586184404 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.42349919517737 132.905 > 97 102 Cs 0.66666666666667 0.33333333333333 0.42349919517737 132.905 > 97 103 Cs 0.16666666666667 0.83333333333333 0.42349919517737 132.905 > 97 104 Cs 0.66666666666667 0.83333333333333 0.42349919517737 132.905 > 97 105 Cs 0.16666666666667 0.33333333333333 0.75683252851071 132.905 > 97 106 Cs 0.66666666666667 0.33333333333333 0.75683252851071 132.905 > 97 107 Cs 0.16666666666667 0.83333333333333 0.75683252851071 132.905 > 97 108 Cs 0.66666666666667 0.83333333333333 0.75683252851071 132.905 > 97 109 Cs 0.33333333333333 0.16666666666667 0.24316747148929 132.905 > 109 110 Cs 0.83333333333333 0.16666666666667 0.24316747148929 132.905 > 109 111 Cs 0.33333333333333 0.66666666666667 0.24316747148929 132.905 > 109 112 Cs 0.83333333333333 0.66666666666667 0.24316747148929 132.905 > 109 113 Cs 0.33333333333333 0.16666666666667 0.57650080482263 132.905 > 109 114 Cs 0.83333333333333 0.16666666666667 0.57650080482263 132.905 > 109 115 Cs 0.33333333333333 0.66666666666667 0.57650080482263 132.905 > 109 116 Cs 0.83333333333333 0.66666666666667 0.57650080482263 132.905 > 109 117 Cs 0.33333333333333 0.16666666666667 0.90983413815596 132.905 > 109 118 Cs 0.83333333333333 0.16666666666667 0.90983413815596 132.905 > 109 119 Cs 0.33333333333333 0.66666666666667 0.90983413815596 132.905 > 109 120 Cs 0.83333333333333 0.66666666666667 0.90983413815596 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2993452 -0.0000000 0.0000000 0.0000000 2.2993452 0.0000000 0.0000000 0.0000000 2.2772652 -------------------------- Born effective charges -------------------------- 1 Li 0.9145240 -0.0000000 0.0000000 0.0000000 0.9145240 -0.0000000 0.0000000 0.0000000 1.2539905 2 F -1.1327330 0.0774036 0.1797982 0.0774036 -1.0433550 -0.1038065 0.1490432 -0.0860501 -1.1079348 3 F -1.1327330 -0.0774036 -0.1797982 -0.0774036 -1.0433550 -0.1038065 -0.1490432 -0.0860501 -1.1079348 4 F -0.9986660 0.0000000 -0.0000000 0.0000000 -1.1774220 0.2076131 0.0000000 0.1721003 -1.1079348 5 F -1.1327330 -0.0774036 -0.1797982 -0.0774036 -1.0433550 -0.1038065 -0.1490432 -0.0860501 -1.1079348 6 F -0.9986660 0.0000000 -0.0000000 0.0000000 -1.1774220 0.2076131 0.0000000 0.1721003 -1.1079348 7 F -1.1327330 0.0774036 0.1797982 0.0774036 -1.0433550 -0.1038065 0.1490432 -0.0860501 -1.1079348 8 Ga 2.7667834 -0.0000000 0.0000000 0.0000000 2.7667834 -0.0000000 0.0000000 0.0000000 2.9048813 9 Cs 1.4234783 -0.0000000 0.0000000 0.0000000 1.4234783 -0.0000000 0.0000000 0.0000000 1.2443685 10 Cs 1.4234783 -0.0000000 0.0000000 0.0000000 1.4234783 -0.0000000 0.0000000 0.0000000 1.2443685 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, 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[ 97, 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: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 21:54:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:54:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.172478540019796 0.000000000000000 0.000000000000000 b -3.086239270009898 5.345523219971426 0.000000000000000 c 0.000000000000000 0.000000000000000 5.062139340000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 F 0.14094825945234 0.85905174054766 0.76800157076295 18.998 3 F 0.71810348109533 0.85905174054766 0.76800157076295 18.998 4 F 0.14094825945234 0.28189651890467 0.76800157076295 18.998 5 F 0.28189651890467 0.14094825945234 0.23199842923705 18.998 6 F 0.85905174054766 0.71810348109533 0.23199842923705 18.998 7 F 0.85905174054766 0.14094825945234 0.23199842923705 18.998 8 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 9 Cs 0.33333333333333 0.66666666666667 0.27049758553212 132.905 10 Cs 0.66666666666667 0.33333333333333 0.72950241446788 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.344957080039592 0.000000000000000 0.000000000000000 b -6.172478540019796 10.691046439942852 0.000000000000000 c 0.000000000000000 0.000000000000000 15.186418020000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.16666666666667 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.16666666666667 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.16666666666667 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.16666666666667 6.941 > 1 5 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 6 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 7 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 9 Li 0.00000000000000 0.00000000000000 0.83333333333333 6.941 > 1 10 Li 0.50000000000000 0.00000000000000 0.83333333333333 6.941 > 1 11 Li 0.00000000000000 0.50000000000000 0.83333333333333 6.941 > 1 12 Li 0.50000000000000 0.50000000000000 0.83333333333333 6.941 > 1 13 F 0.07047412972617 0.42952587027383 0.25600052358765 18.998 > 13 14 F 0.57047412972617 0.42952587027383 0.25600052358765 18.998 > 13 15 F 0.07047412972617 0.92952587027383 0.25600052358765 18.998 > 13 16 F 0.57047412972617 0.92952587027383 0.25600052358765 18.998 > 13 17 F 0.07047412972617 0.42952587027383 0.58933385692098 18.998 > 13 18 F 0.57047412972617 0.42952587027383 0.58933385692098 18.998 > 13 19 F 0.07047412972617 0.92952587027383 0.58933385692098 18.998 > 13 20 F 0.57047412972617 0.92952587027383 0.58933385692098 18.998 > 13 21 F 0.07047412972617 0.42952587027383 0.92266719025432 18.998 > 13 22 F 0.57047412972617 0.42952587027383 0.92266719025432 18.998 > 13 23 F 0.07047412972617 0.92952587027383 0.92266719025432 18.998 > 13 24 F 0.57047412972617 0.92952587027383 0.92266719025432 18.998 > 13 25 F 0.35905174054766 0.42952587027383 0.25600052358765 18.998 > 25 26 F 0.85905174054766 0.42952587027383 0.25600052358765 18.998 > 25 27 F 0.35905174054766 0.92952587027383 0.25600052358765 18.998 > 25 28 F 0.85905174054766 0.92952587027383 0.25600052358765 18.998 > 25 29 F 0.35905174054766 0.42952587027383 0.58933385692098 18.998 > 25 30 F 0.85905174054766 0.42952587027383 0.58933385692098 18.998 > 25 31 F 0.35905174054766 0.92952587027383 0.58933385692098 18.998 > 25 32 F 0.85905174054766 0.92952587027383 0.58933385692098 18.998 > 25 33 F 0.35905174054766 0.42952587027383 0.92266719025432 18.998 > 25 34 F 0.85905174054766 0.42952587027383 0.92266719025432 18.998 > 25 35 F 0.35905174054766 0.92952587027383 0.92266719025432 18.998 > 25 36 F 0.85905174054766 0.92952587027383 0.92266719025432 18.998 > 25 37 F 0.07047412972617 0.14094825945234 0.25600052358765 18.998 > 37 38 F 0.57047412972617 0.14094825945234 0.25600052358765 18.998 > 37 39 F 0.07047412972617 0.64094825945234 0.25600052358765 18.998 > 37 40 F 0.57047412972617 0.64094825945234 0.25600052358765 18.998 > 37 41 F 0.07047412972617 0.14094825945234 0.58933385692098 18.998 > 37 42 F 0.57047412972617 0.14094825945234 0.58933385692098 18.998 > 37 43 F 0.07047412972617 0.64094825945234 0.58933385692098 18.998 > 37 44 F 0.57047412972617 0.64094825945234 0.58933385692098 18.998 > 37 45 F 0.07047412972617 0.14094825945234 0.92266719025432 18.998 > 37 46 F 0.57047412972617 0.14094825945234 0.92266719025432 18.998 > 37 47 F 0.07047412972617 0.64094825945234 0.92266719025432 18.998 > 37 48 F 0.57047412972617 0.64094825945234 0.92266719025432 18.998 > 37 49 F 0.14094825945234 0.07047412972617 0.07733280974568 18.998 > 49 50 F 0.64094825945234 0.07047412972617 0.07733280974568 18.998 > 49 51 F 0.14094825945234 0.57047412972617 0.07733280974568 18.998 > 49 52 F 0.64094825945234 0.57047412972617 0.07733280974568 18.998 > 49 53 F 0.14094825945234 0.07047412972617 0.41066614307902 18.998 > 49 54 F 0.64094825945234 0.07047412972617 0.41066614307902 18.998 > 49 55 F 0.14094825945234 0.57047412972617 0.41066614307902 18.998 > 49 56 F 0.64094825945234 0.57047412972617 0.41066614307902 18.998 > 49 57 F 0.14094825945234 0.07047412972617 0.74399947641235 18.998 > 49 58 F 0.64094825945234 0.07047412972617 0.74399947641235 18.998 > 49 59 F 0.14094825945234 0.57047412972617 0.74399947641235 18.998 > 49 60 F 0.64094825945234 0.57047412972617 0.74399947641235 18.998 > 49 61 F 0.42952587027383 0.35905174054766 0.07733280974568 18.998 > 61 62 F 0.92952587027383 0.35905174054766 0.07733280974568 18.998 > 61 63 F 0.42952587027383 0.85905174054766 0.07733280974568 18.998 > 61 64 F 0.92952587027383 0.85905174054766 0.07733280974568 18.998 > 61 65 F 0.42952587027383 0.35905174054766 0.41066614307902 18.998 > 61 66 F 0.92952587027383 0.35905174054766 0.41066614307902 18.998 > 61 67 F 0.42952587027383 0.85905174054766 0.41066614307902 18.998 > 61 68 F 0.92952587027383 0.85905174054766 0.41066614307902 18.998 > 61 69 F 0.42952587027383 0.35905174054766 0.74399947641235 18.998 > 61 70 F 0.92952587027383 0.35905174054766 0.74399947641235 18.998 > 61 71 F 0.42952587027383 0.85905174054766 0.74399947641235 18.998 > 61 72 F 0.92952587027383 0.85905174054766 0.74399947641235 18.998 > 61 73 F 0.42952587027383 0.07047412972617 0.07733280974568 18.998 > 73 74 F 0.92952587027383 0.07047412972617 0.07733280974568 18.998 > 73 75 F 0.42952587027383 0.57047412972617 0.07733280974568 18.998 > 73 76 F 0.92952587027383 0.57047412972617 0.07733280974568 18.998 > 73 77 F 0.42952587027383 0.07047412972617 0.41066614307902 18.998 > 73 78 F 0.92952587027383 0.07047412972617 0.41066614307902 18.998 > 73 79 F 0.42952587027383 0.57047412972617 0.41066614307902 18.998 > 73 80 F 0.92952587027383 0.57047412972617 0.41066614307902 18.998 > 73 81 F 0.42952587027383 0.07047412972617 0.74399947641235 18.998 > 73 82 F 0.92952587027383 0.07047412972617 0.74399947641235 18.998 > 73 83 F 0.42952587027383 0.57047412972617 0.74399947641235 18.998 > 73 84 F 0.92952587027383 0.57047412972617 0.74399947641235 18.998 > 73 85 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 85 86 Ga 0.50000000000000 0.00000000000000 0.00000000000000 69.723 > 85 87 Ga 0.00000000000000 0.50000000000000 0.00000000000000 69.723 > 85 88 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 85 89 Ga 0.00000000000000 0.00000000000000 0.33333333333333 69.723 > 85 90 Ga 0.50000000000000 0.00000000000000 0.33333333333333 69.723 > 85 91 Ga 0.00000000000000 0.50000000000000 0.33333333333333 69.723 > 85 92 Ga 0.50000000000000 0.50000000000000 0.33333333333333 69.723 > 85 93 Ga 0.00000000000000 0.00000000000000 0.66666666666667 69.723 > 85 94 Ga 0.50000000000000 0.00000000000000 0.66666666666667 69.723 > 85 95 Ga 0.00000000000000 0.50000000000000 0.66666666666667 69.723 > 85 96 Ga 0.50000000000000 0.50000000000000 0.66666666666667 69.723 > 85 97 Cs 0.16666666666667 0.33333333333333 0.09016586184404 132.905 > 97 98 Cs 0.66666666666667 0.33333333333333 0.09016586184404 132.905 > 97 99 Cs 0.16666666666667 0.83333333333333 0.09016586184404 132.905 > 97 100 Cs 0.66666666666667 0.83333333333333 0.09016586184404 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.42349919517737 132.905 > 97 102 Cs 0.66666666666667 0.33333333333333 0.42349919517737 132.905 > 97 103 Cs 0.16666666666667 0.83333333333333 0.42349919517737 132.905 > 97 104 Cs 0.66666666666667 0.83333333333333 0.42349919517737 132.905 > 97 105 Cs 0.16666666666667 0.33333333333333 0.75683252851071 132.905 > 97 106 Cs 0.66666666666667 0.33333333333333 0.75683252851071 132.905 > 97 107 Cs 0.16666666666667 0.83333333333333 0.75683252851071 132.905 > 97 108 Cs 0.66666666666667 0.83333333333333 0.75683252851071 132.905 > 97 109 Cs 0.33333333333333 0.16666666666667 0.24316747148929 132.905 > 109 110 Cs 0.83333333333333 0.16666666666667 0.24316747148929 132.905 > 109 111 Cs 0.33333333333333 0.66666666666667 0.24316747148929 132.905 > 109 112 Cs 0.83333333333333 0.66666666666667 0.24316747148929 132.905 > 109 113 Cs 0.33333333333333 0.16666666666667 0.57650080482263 132.905 > 109 114 Cs 0.83333333333333 0.16666666666667 0.57650080482263 132.905 > 109 115 Cs 0.33333333333333 0.66666666666667 0.57650080482263 132.905 > 109 116 Cs 0.83333333333333 0.66666666666667 0.57650080482263 132.905 > 109 117 Cs 0.33333333333333 0.16666666666667 0.90983413815596 132.905 > 109 118 Cs 0.83333333333333 0.16666666666667 0.90983413815596 132.905 > 109 119 Cs 0.33333333333333 0.66666666666667 0.90983413815596 132.905 > 109 120 Cs 0.83333333333333 0.66666666666667 0.90983413815596 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2993452 -0.0000000 0.0000000 0.0000000 2.2993452 0.0000000 0.0000000 0.0000000 2.2772652 -------------------------- Born effective charges -------------------------- 1 Li 0.9145240 -0.0000000 0.0000000 0.0000000 0.9145240 -0.0000000 0.0000000 0.0000000 1.2539905 2 F -1.1327330 0.0774036 0.1797982 0.0774036 -1.0433550 -0.1038065 0.1490432 -0.0860501 -1.1079348 3 F -1.1327330 -0.0774036 -0.1797982 -0.0774036 -1.0433550 -0.1038065 -0.1490432 -0.0860501 -1.1079348 4 F -0.9986660 0.0000000 -0.0000000 0.0000000 -1.1774220 0.2076131 0.0000000 0.1721003 -1.1079348 5 F -1.1327330 -0.0774036 -0.1797982 -0.0774036 -1.0433550 -0.1038065 -0.1490432 -0.0860501 -1.1079348 6 F -0.9986660 0.0000000 -0.0000000 0.0000000 -1.1774220 0.2076131 0.0000000 0.1721003 -1.1079348 7 F -1.1327330 0.0774036 0.1797982 0.0774036 -1.0433550 -0.1038065 0.1490432 -0.0860501 -1.1079348 8 Ga 2.7667834 -0.0000000 0.0000000 0.0000000 2.7667834 -0.0000000 0.0000000 0.0000000 2.9048813 9 Cs 1.4234783 -0.0000000 0.0000000 0.0000000 1.4234783 -0.0000000 0.0000000 0.0000000 1.2443685 10 Cs 1.4234783 -0.0000000 0.0000000 0.0000000 1.4234783 -0.0000000 0.0000000 0.0000000 1.2443685 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 9 9 10 ] 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: 0.75, Number of G-points: 283, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 6.572 ( 0.000 0.000 0.000) 0.000 6.572 ( 0.000 0.000 0.000) 0.000 7.620 ( 0.000 0.000 0.000) 0.000 7.620 ( 0.000 0.000 0.000) 0.000 8.011 ( 0.000 0.000 0.000) 0.000 9.101 ( 0.000 0.000 0.000) 0.000 9.491 ( 0.000 0.000 0.000) 0.000 9.491 ( 0.000 0.000 0.000) 0.000 10.661 ( 0.000 0.000 0.000) 0.000 10.661 ( 0.000 0.000 0.000) 0.000 13.717 ( 0.000 0.000 0.000) 0.000 13.797 ( 0.000 0.000 0.000) 0.000 13.797 ( 0.000 0.000 0.000) 0.000 15.001 ( 0.000 0.000 0.000) 0.000 16.810 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( 8.765 5.060 1.239) 10.196 0.355 ( 14.653 8.460 0.866) 16.942 0.698 ( 28.317 16.349 -0.692) 32.705 1.156 ( -1.203 -0.695 -0.978) 1.699 1.242 ( -1.277 -0.737 -0.066) 1.476 2.093 ( -2.342 -1.352 -0.738) 2.803 2.106 ( -1.203 -0.695 0.465) 1.465 2.702 ( -0.533 -0.307 0.111) 0.625 2.968 ( 3.488 2.014 -0.002) 4.028 3.612 ( 0.131 0.076 0.044) 0.157 3.631 ( 1.356 0.783 0.839) 1.777 3.689 ( -3.409 -1.968 -0.975) 4.055 4.926 ( 2.162 1.248 0.002) 2.496 5.904 ( 0.199 0.115 -0.110) 0.255 6.046 ( -0.311 -0.180 -0.023) 0.360 6.570 ( -0.164 -0.095 -0.391) 0.434 6.582 ( 0.666 0.384 0.454) 0.893 7.618 ( -0.145 -0.083 0.605) 0.628 7.657 ( 3.010 1.738 -0.362) 3.495 8.007 ( -0.303 -0.175 -0.217) 0.412 9.099 ( -0.123 -0.071 -0.007) 0.142 9.494 ( 0.253 0.146 -1.246) 1.280 10.224 ( -0.655 -0.378 -2.786) 2.887 10.656 ( -0.419 -0.242 1.193) 1.288 10.723 ( 4.896 2.827 4.182) 7.032 13.706 ( -0.877 -0.506 0.727) 1.247 13.799 ( 0.096 0.055 -0.117) 0.161 15.000 ( -0.096 -0.056 -0.010) 0.112 15.516 ( -2.003 -1.157 -1.644) 2.838 16.793 ( -1.354 -0.782 0.130) 1.568 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 8.172 4.718 1.248) 9.518 0.699 ( 13.955 8.057 1.077) 16.150 1.114 ( -2.174 -1.255 -1.523) 2.937 1.158 ( -0.427 -0.247 0.423) 0.650 1.391 ( 23.979 13.844 -1.305) 27.719 2.006 ( -4.889 -2.822 -1.287) 5.790 2.065 ( -2.016 -1.164 0.702) 2.432 2.703 ( 0.645 0.372 0.141) 0.758 3.063 ( 4.006 2.313 -0.017) 4.626 3.538 ( -7.803 -4.505 0.563) 9.027 3.617 ( 0.241 0.139 0.075) 0.289 3.699 ( 2.778 1.604 -0.653) 3.273 4.995 ( 3.309 1.910 0.014) 3.821 5.910 ( 0.308 0.178 -0.172) 0.395 6.037 ( -0.468 -0.270 -0.031) 0.541 6.565 ( -0.194 -0.112 -0.617) 0.657 6.604 ( 1.098 0.634 0.649) 1.424 7.613 ( -0.317 -0.183 0.948) 1.016 7.753 ( 4.683 2.704 -0.247) 5.413 7.997 ( -0.460 -0.266 -0.624) 0.820 9.096 ( -0.175 -0.101 -0.040) 0.206 9.504 ( 0.545 0.314 -1.949) 2.048 10.207 ( -0.734 -0.424 -3.105) 3.219 10.642 ( -0.729 -0.421 1.869) 2.049 10.877 ( 7.468 4.312 5.375) 10.161 13.676 ( -1.591 -0.919 1.148) 2.166 13.802 ( 0.123 0.071 -0.182) 0.231 14.997 ( -0.142 -0.082 -0.060) 0.175 15.451 ( -3.193 -1.843 -2.601) 4.512 16.750 ( -2.070 -1.195 0.205) 2.399 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 7.129 4.116 1.243) 8.325 1.018 ( 12.422 7.172 1.280) 14.400 1.048 ( -3.373 -1.947 -1.547) 4.191 1.104 ( -2.417 -1.395 0.012) 2.791 1.862 ( -6.901 -3.984 -1.519) 8.111 1.926 ( 11.703 6.757 -0.438) 13.521 2.061 ( 9.235 5.332 0.006) 10.663 2.727 ( 1.147 0.662 0.087) 1.327 3.148 ( 2.901 1.675 -0.034) 3.350 3.303 ( -11.696 -6.752 0.472) 13.513 3.623 ( 0.270 0.156 0.080) 0.322 3.765 ( 2.453 1.416 -0.294) 2.847 5.073 ( 2.907 1.678 0.025) 3.357 5.917 ( 0.274 0.158 -0.156) 0.353 6.026 ( -0.397 -0.229 -0.028) 0.459 6.561 ( -0.106 -0.061 -0.566) 0.579 6.630 ( 1.019 0.589 0.535) 1.293 7.604 ( -0.381 -0.220 0.857) 0.963 7.865 ( 4.246 2.451 0.597) 4.939 7.986 ( -0.431 -0.249 -1.355) 1.443 9.092 ( -0.138 -0.080 -0.067) 0.173 9.519 ( 0.649 0.375 -1.765) 1.917 10.191 ( -0.582 -0.336 -2.065) 2.172 10.623 ( -0.739 -0.427 1.695) 1.898 11.055 ( 6.809 3.931 4.213) 8.920 13.635 ( -1.726 -0.997 1.035) 2.246 13.804 ( 0.083 0.048 -0.162) 0.189 14.994 ( -0.114 -0.066 -0.115) 0.175 15.374 ( -2.942 -1.698 -2.361) 4.137 16.702 ( -1.815 -1.048 0.186) 2.104 ======================= Grid point 4 (5/100) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 4.547 2.625 0.927) 5.332 0.959 ( -3.368 -1.944 -0.983) 4.011 1.063 ( -0.903 -0.521 -0.097) 1.047 1.274 ( 7.655 4.420 0.993) 8.895 1.696 ( -5.797 -3.347 -1.089) 6.782 1.948 ( -0.779 -0.450 0.203) 0.922 2.500 ( 17.536 10.125 -0.769) 20.264 2.749 ( 0.533 0.308 0.025) 0.616 2.987 ( -13.813 -7.975 0.591) 15.961 3.196 ( 1.032 0.596 -0.020) 1.191 3.628 ( 0.127 0.073 0.036) 0.151 3.808 ( 0.950 0.548 -0.094) 1.100 5.123 ( 1.147 0.662 0.013) 1.325 5.922 ( 0.109 0.063 -0.063) 0.141 6.019 ( -0.152 -0.088 -0.012) 0.176 6.560 ( -0.023 -0.013 -0.231) 0.232 6.648 ( 0.412 0.238 0.204) 0.518 7.596 ( -0.178 -0.103 0.345) 0.402 7.942 ( 1.891 1.092 1.706) 2.771 7.977 ( -0.352 -0.203 -2.003) 2.044 9.089 ( -0.050 -0.029 -0.035) 0.068 9.531 ( 0.304 0.176 -0.713) 0.795 10.181 ( -0.235 -0.136 -0.696) 0.747 10.610 ( -0.320 -0.185 0.686) 0.779 11.176 ( 2.796 1.615 1.590) 3.599 13.602 ( -0.793 -0.458 0.411) 1.004 13.805 ( 0.026 0.015 -0.065) 0.071 14.992 ( -0.039 -0.023 -0.068) 0.082 15.322 ( -1.200 -0.693 -0.947) 1.678 16.670 ( -0.715 -0.413 0.075) 0.829 ======================= Grid point 10 (6/100) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 4.706 8.151 0.000) 9.412 0.631 ( 8.927 15.462 0.000) 17.854 1.127 ( 7.288 12.624 0.000) 14.577 1.127 ( -1.164 -2.017 0.000) 2.329 1.257 ( 6.524 11.300 0.000) 13.048 2.044 ( -2.069 -3.583 0.000) 4.137 2.075 ( -1.152 -1.996 0.000) 2.305 2.697 ( 0.025 0.042 0.000) 0.049 3.037 ( 2.374 4.112 0.000) 4.748 3.577 ( -3.140 -5.439 0.000) 6.281 3.629 ( -0.571 -0.988 0.000) 1.141 3.676 ( 1.500 2.598 0.000) 3.000 4.975 ( 1.866 3.232 0.000) 3.732 5.909 ( 0.215 0.373 0.000) 0.431 6.039 ( -0.306 -0.529 0.000) 0.611 6.568 ( -0.058 -0.100 0.000) 0.116 6.596 ( 0.531 0.920 0.000) 1.063 7.633 ( 0.345 0.597 0.000) 0.689 7.703 ( 1.915 3.316 0.000) 3.830 8.000 ( -0.259 -0.449 0.000) 0.518 9.097 ( -0.099 -0.171 0.000) 0.197 9.507 ( 0.597 1.035 0.000) 1.195 10.201 ( -0.915 -1.585 0.000) 1.831 10.692 ( 0.788 1.365 0.000) 1.576 10.788 ( 3.036 5.258 0.000) 6.071 13.682 ( -0.948 -1.641 0.000) 1.895 13.820 ( 1.063 1.841 0.000) 2.126 14.998 ( -0.081 -0.140 0.000) 0.161 15.459 ( -2.397 -4.152 0.000) 4.795 16.763 ( -1.146 -1.985 0.000) 2.292 ======================= Grid point 11 (7/100) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 6.046 5.999 0.646) 8.542 0.952 ( 8.662 14.388 0.704) 16.809 1.076 ( -1.860 -1.952 -0.904) 2.843 1.123 ( -2.008 -2.669 0.160) 3.344 1.747 ( 17.624 18.620 -0.655) 25.647 1.945 ( -4.453 -2.934 -0.986) 5.424 2.029 ( -1.243 -2.245 0.526) 2.619 2.708 ( 1.015 0.094 0.082) 1.022 3.123 ( 2.597 3.211 -0.016) 4.130 3.399 ( -7.710 -8.679 0.233) 11.611 3.630 ( -0.065 1.044 0.073) 1.049 3.735 ( 2.274 1.663 -0.232) 2.827 5.050 ( 2.440 3.232 0.013) 4.050 5.918 ( 0.201 0.578 -0.096) 0.620 6.026 ( -0.303 -0.683 -0.014) 0.747 6.566 ( -0.163 0.230 -0.388) 0.479 6.618 ( 0.898 0.612 0.380) 1.151 7.634 ( -1.453 1.792 0.663) 2.400 7.792 ( 4.782 1.128 -0.110) 4.914 7.989 ( -0.353 -0.465 -0.500) 0.769 9.093 ( -0.121 -0.143 -0.031) 0.190 9.536 ( 0.329 2.799 -1.086) 3.020 10.167 ( -0.091 -3.146 -1.110) 3.337 10.693 ( -3.201 4.203 0.271) 5.290 10.937 ( 8.073 1.934 3.120) 8.869 13.644 ( -1.163 -1.765 0.442) 2.159 13.866 ( -0.688 5.899 0.179) 5.942 14.995 ( -0.100 -0.130 -0.065) 0.176 15.356 ( -2.015 -7.270 -1.473) 7.686 16.717 ( -1.529 -1.855 0.109) 2.406 ======================= Grid point 12 (8/100) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 5.514 4.202 0.851) 6.984 0.994 ( -3.178 -2.741 -1.046) 4.325 1.064 ( -1.053 -2.396 -0.036) 2.617 1.254 ( 6.674 14.107 1.179) 15.651 1.781 ( -7.480 -3.275 -1.296) 8.268 1.972 ( -1.783 -0.335 0.331) 1.844 2.273 ( 18.710 11.796 -0.755) 22.131 2.731 ( 1.520 -0.229 0.144) 1.543 3.128 ( -11.498 -9.805 0.377) 15.116 3.188 ( 1.399 2.001 -0.019) 2.442 3.640 ( -0.386 1.507 0.065) 1.558 3.784 ( 1.884 0.232 -0.148) 1.904 5.118 ( 1.415 2.475 0.017) 2.851 5.927 ( -0.045 0.735 -0.087) 0.742 6.016 ( -0.030 -0.743 -0.011) 0.743 6.566 ( -0.277 0.556 -0.357) 0.716 6.637 ( 0.832 -0.009 0.326) 0.894 7.624 ( -1.661 2.030 0.540) 2.677 7.879 ( 4.440 -1.078 0.472) 4.593 7.979 ( -0.283 -0.427 -0.954) 1.083 9.090 ( -0.072 -0.082 -0.037) 0.115 9.570 ( -0.983 4.584 -0.996) 4.793 10.136 ( 1.291 -4.574 -0.673) 4.800 10.677 ( -3.572 4.851 0.455) 6.041 11.084 ( 6.922 -1.068 2.294) 7.370 13.609 ( -0.885 -1.147 0.355) 1.491 13.911 ( -3.792 10.057 0.273) 10.751 14.992 ( -0.047 -0.083 -0.116) 0.150 15.254 ( 1.196 -9.941 -1.338) 10.101 16.677 ( -0.982 -1.230 0.095) 1.576 ======================= Grid point 13 (9/100) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -0.141 0.244 -0.000) 0.281 0.929 ( 0.189 -0.327 0.000) 0.377 1.042 ( 0.839 -1.454 0.000) 1.679 1.436 ( -5.534 9.585 -0.000) 11.067 1.648 ( 0.329 -0.570 0.000) 0.658 1.951 ( -0.222 0.385 -0.000) 0.444 2.596 ( 1.486 -2.573 0.000) 2.972 2.786 ( -1.002 1.735 -0.000) 2.004 2.840 ( 1.531 -2.651 0.000) 3.061 3.211 ( -0.457 0.791 0.000) 0.913 3.645 ( -0.869 1.505 -0.000) 1.738 3.803 ( 0.586 -1.014 -0.000) 1.171 5.144 ( -0.703 1.217 -0.000) 1.405 5.930 ( -0.398 0.689 -0.000) 0.796 6.011 ( 0.364 -0.631 0.000) 0.729 6.567 ( -0.381 0.661 -0.000) 0.763 6.645 ( 0.325 -0.563 -0.000) 0.650 7.619 ( -1.291 2.235 -0.000) 2.581 7.916 ( 1.930 -3.343 0.000) 3.860 7.973 ( 0.067 -0.116 -0.000) 0.134 9.089 ( 0.012 -0.021 -0.000) 0.024 9.587 ( -2.792 4.837 0.000) 5.585 10.123 ( 2.771 -4.799 -0.000) 5.541 10.670 ( -3.044 5.272 0.000) 6.088 11.143 ( 2.552 -4.420 -0.000) 5.104 13.594 ( 0.149 -0.259 -0.000) 0.299 13.930 ( -6.537 11.322 0.000) 13.074 14.991 ( 0.016 -0.028 0.000) 0.032 15.210 ( 5.606 -9.710 -0.000) 11.212 16.661 ( 0.234 -0.406 -0.000) 0.468 ======================= Grid point 21 (10/100) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 3.528 6.110 0.000) 7.055 1.011 ( -1.677 -2.905 0.000) 3.354 1.059 ( -1.837 -3.182 0.000) 3.674 1.274 ( 8.380 14.515 0.000) 16.760 1.861 ( -2.574 -4.458 0.000) 5.148 1.978 ( -1.359 -2.354 0.000) 2.718 2.145 ( 10.592 18.346 0.000) 21.184 2.710 ( 0.135 0.234 0.000) 0.270 3.182 ( -6.946 -12.031 0.000) 13.893 3.186 ( 1.507 2.611 0.000) 3.015 3.657 ( 0.827 1.432 0.000) 1.653 3.763 ( 0.523 0.907 0.000) 1.047 5.119 ( 1.764 3.054 0.000) 3.527 5.933 ( 0.443 0.768 0.000) 0.886 6.010 ( -0.460 -0.798 0.000) 0.921 6.574 ( 0.288 0.500 0.000) 0.577 6.627 ( 0.153 0.264 0.000) 0.305 7.668 ( 0.685 1.186 0.000) 1.370 7.811 ( 0.552 0.955 0.000) 1.103 7.979 ( -0.281 -0.487 0.000) 0.563 9.090 ( -0.064 -0.111 0.000) 0.128 9.614 ( 2.574 4.458 0.000) 5.148 10.090 ( -2.298 -3.979 0.000) 4.595 10.769 ( 1.435 2.486 0.000) 2.870 10.979 ( 1.369 2.372 0.000) 2.739 13.611 ( -0.785 -1.360 0.000) 1.570 14.028 ( 5.245 9.085 0.000) 10.491 14.992 ( -0.072 -0.124 0.000) 0.144 15.166 ( -5.958 -10.320 0.000) 11.917 16.679 ( -0.941 -1.631 0.000) 1.883 ======================= Grid point 22 (11/100) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 2.715 3.224 0.261) 4.223 0.947 ( -2.440 -1.335 -0.400) 2.810 1.008 ( 0.119 -2.924 0.093) 2.927 1.545 ( 6.053 11.949 0.671) 13.412 1.740 ( -8.588 0.061 -0.767) 8.623 1.941 ( 0.437 -2.846 0.163) 2.884 2.495 ( 10.302 9.410 -0.399) 13.958 2.726 ( 2.548 -0.062 0.276) 2.563 2.910 ( -9.431 -10.699 0.059) 14.263 3.224 ( 0.355 1.354 -0.003) 1.400 3.682 ( -0.503 2.401 0.025) 2.453 3.773 ( 0.930 -1.296 -0.036) 1.596 5.166 ( 0.352 1.904 0.004) 1.937 5.947 ( -0.122 1.138 -0.019) 1.145 5.996 ( 0.098 -1.084 0.002) 1.088 6.584 ( -0.251 1.068 -0.107) 1.102 6.629 ( 0.422 -0.754 0.100) 0.870 7.681 ( -1.667 3.232 0.152) 3.640 7.830 ( 2.613 -3.306 -0.010) 4.214 7.971 ( -0.107 -0.268 -0.132) 0.318 9.089 ( -0.020 -0.044 -0.005) 0.049 9.699 ( -0.966 7.409 -0.228) 7.475 10.016 ( 1.020 -6.771 -0.000) 6.847 10.795 ( -3.068 6.085 -0.109) 6.815 11.025 ( 4.107 -4.245 0.506) 5.928 13.591 ( -0.252 -0.617 0.035) 0.668 14.201 ( -3.099 17.185 0.214) 17.463 14.972 ( 2.198 -15.713 -0.745) 15.884 14.992 ( -0.049 -0.950 0.368) 1.020 16.655 ( -0.274 -0.810 0.015) 0.855 ======================= Grid point 31 (12/100) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -0.000 -0.000 0.000) 0.000 0.953 ( -0.943 -1.633 0.000) 1.885 0.953 ( 0.943 1.633 0.000) 1.885 1.653 ( -0.000 -0.000 0.000) 0.000 1.839 ( -3.481 -6.029 0.000) 6.961 1.839 ( 3.481 6.029 0.000) 6.961 2.652 ( -0.000 -0.000 0.000) 0.000 2.729 ( -0.797 -1.381 0.000) 1.595 2.729 ( 0.797 1.381 0.000) 1.595 3.239 ( -0.000 -0.000 0.000) 0.000 3.734 ( -1.168 -2.023 0.000) 2.336 3.734 ( 1.168 2.023 0.000) 2.336 5.187 ( -0.000 -0.000 0.000) 0.000 5.972 ( -0.617 -1.068 0.000) 1.233 5.972 ( 0.617 1.068 0.000) 1.233 6.608 ( -0.587 -1.018 0.000) 1.175 6.608 ( 0.587 1.018 0.000) 1.175 7.754 ( -1.866 -3.232 0.000) 3.732 7.754 ( 1.866 3.232 0.000) 3.732 7.968 ( -0.000 -0.000 0.000) 0.000 9.088 ( -0.000 -0.000 0.000) 0.000 9.862 ( -3.937 -6.819 0.000) 7.874 9.862 ( 3.937 6.819 0.000) 7.874 10.919 ( -2.830 -4.901 0.000) 5.659 10.919 ( 2.830 4.901 0.000) 5.659 13.584 ( -0.000 -0.000 0.000) 0.000 14.590 ( -9.679 -16.764 0.000) 19.358 14.590 ( 9.679 16.764 0.000) 19.358 14.990 ( -0.000 -0.000 0.000) 0.000 16.646 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/100) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( 0.000 -0.000 12.332) 12.332 0.229 ( 0.000 -0.000 12.332) 12.332 0.753 ( 0.000 0.000 30.878) 30.878 1.285 ( 0.000 0.000 2.665) 2.665 2.098 ( 0.000 -0.000 -2.276) 2.276 2.098 ( -0.000 0.000 -2.276) 2.276 2.377 ( 0.000 -0.000 21.880) 21.880 2.715 ( 0.000 0.000 0.102) 0.102 2.715 ( 0.000 0.000 0.102) 0.102 2.958 ( 0.000 -0.000 3.733) 3.733 3.568 ( 0.000 -0.000 -4.014) 4.014 3.568 ( 0.000 0.000 -4.014) 4.014 4.879 ( 0.000 0.000 -2.030) 2.030 5.966 ( 0.000 -0.000 5.585) 5.585 5.966 ( 0.000 -0.000 5.585) 5.585 6.524 ( 0.000 0.000 -3.611) 3.611 6.524 ( 0.000 0.000 -3.611) 3.611 7.681 ( 0.000 0.000 5.604) 5.604 7.681 ( 0.000 0.000 5.604) 5.604 8.981 ( 0.000 0.000 -10.636) 10.636 9.384 ( 0.000 0.000 -10.067) 10.067 9.384 ( 0.000 0.000 -10.067) 10.067 9.819 ( 0.000 0.000 8.039) 8.039 10.752 ( 0.000 0.000 8.482) 8.482 10.752 ( 0.000 0.000 8.482) 8.482 13.754 ( -0.000 -0.000 -4.268) 4.268 13.754 ( 0.000 0.000 -4.268) 4.268 14.946 ( 0.000 -0.000 -5.119) 5.119 15.454 ( 0.000 -0.000 0.882) 0.882 16.955 ( 0.000 0.000 -0.958) 0.958 ======================= Grid point 92 (14/100) ======================= q-point: ( 0.11 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 12.436 7.180 7.106) 16.022 0.625 ( 13.965 8.063 9.523) 18.728 0.819 ( 12.487 7.209 18.575) 23.514 1.266 ( -1.397 -0.806 2.629) 3.084 1.779 ( -16.301 -9.411 42.725) 46.687 2.059 ( -2.683 -1.549 -2.696) 4.107 2.104 ( -0.356 -0.206 0.099) 0.423 2.707 ( -0.435 -0.251 0.298) 0.584 3.003 ( 3.347 1.933 3.490) 5.207 3.290 ( 13.001 7.506 -20.428) 25.351 3.571 ( 0.168 0.097 -3.985) 3.989 3.592 ( 1.931 1.115 -4.080) 4.650 4.906 ( 2.158 1.246 -2.039) 3.219 5.966 ( 0.134 0.077 5.479) 5.482 6.036 ( 3.385 1.955 2.950) 4.897 6.515 ( -0.422 -0.244 -3.797) 3.828 6.539 ( 0.924 0.534 -3.484) 3.644 7.690 ( 0.255 0.147 6.025) 6.033 7.706 ( 2.558 1.477 5.307) 6.074 8.536 ( -20.968 -12.106 17.532) 29.893 9.198 ( -2.644 -1.527 10.453) 10.890 9.366 ( -0.477 -0.275 -10.801) 10.815 9.958 ( 2.389 1.379 -14.085) 14.353 10.767 ( 0.297 0.172 9.184) 9.190 10.895 ( 8.415 4.859 8.818) 13.122 13.753 ( -0.003 -0.002 -4.403) 4.403 13.772 ( 0.533 0.308 1.354) 1.487 14.970 ( 1.035 0.597 -4.724) 4.873 15.363 ( -5.462 -3.153 -5.973) 8.686 16.847 ( -4.794 -2.768 2.268) 5.982 ======================= Grid point 93 (15/100) ======================= q-point: ( 0.22 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 13.286 7.671 4.216) 15.910 0.760 ( 3.781 2.183 15.024) 15.646 1.182 ( -0.354 -0.204 1.843) 1.888 1.385 ( 22.073 12.744 1.006) 25.508 1.550 ( -5.335 -3.080 40.522) 40.987 1.968 ( -4.897 -2.827 -2.570) 6.211 2.082 ( -1.368 -0.790 2.034) 2.575 2.707 ( 0.508 0.293 0.202) 0.621 3.096 ( 3.965 2.289 3.295) 5.640 3.372 ( -3.145 -1.816 -13.083) 13.578 3.576 ( 0.285 0.164 -3.927) 3.941 3.653 ( 2.927 1.690 -4.101) 5.314 4.974 ( 3.301 1.906 -2.063) 4.334 5.972 ( 0.309 0.179 5.439) 5.451 6.087 ( 1.091 0.630 4.677) 4.844 6.505 ( -0.352 -0.203 -4.016) 4.037 6.564 ( 1.049 0.606 -3.426) 3.633 7.692 ( -0.147 -0.085 6.358) 6.360 7.797 ( 4.654 2.687 5.006) 7.344 8.236 ( -6.379 -3.683 15.813) 17.444 9.161 ( -1.070 -0.618 7.287) 7.391 9.364 ( 0.305 0.176 -11.245) 11.251 9.985 ( 0.623 0.360 -14.719) 14.737 10.765 ( -0.460 -0.266 9.669) 9.684 11.089 ( 7.653 4.419 12.123) 15.002 13.754 ( 0.075 0.043 -4.522) 4.523 13.766 ( -1.018 -0.587 6.239) 6.349 14.982 ( -0.022 -0.013 -2.108) 2.108 15.243 ( -4.312 -2.490 -15.088) 15.888 16.758 ( -3.037 -1.753 0.185) 3.511 ======================= Grid point 94 (16/100) ======================= q-point: ( 0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 3.794 2.191 8.716) 9.755 1.057 ( 11.950 6.899 2.746) 14.069 1.117 ( -3.438 -1.985 1.869) 4.388 1.468 ( -1.919 -1.108 41.039) 41.099 1.828 ( -6.548 -3.781 -1.950) 7.809 1.917 ( 17.146 9.899 -0.605) 19.807 2.062 ( 2.980 1.720 1.556) 3.776 2.727 ( 0.970 0.560 -0.138) 1.129 3.180 ( 2.904 1.677 3.249) 4.669 3.212 ( -9.604 -5.545 -8.166) 13.772 3.584 ( 0.303 0.175 -3.828) 3.844 3.722 ( 2.554 1.475 -4.043) 5.005 5.052 ( 2.886 1.666 -2.107) 3.942 5.980 ( 0.353 0.204 5.507) 5.522 6.100 ( 0.214 0.124 6.388) 6.393 6.500 ( -0.086 -0.050 -4.204) 4.205 6.586 ( 0.748 0.432 -3.675) 3.775 7.683 ( -0.529 -0.305 6.465) 6.494 7.908 ( 4.066 2.347 4.750) 6.679 8.152 ( -1.439 -0.831 12.955) 13.061 9.140 ( -0.684 -0.395 5.666) 5.721 9.381 ( 1.018 0.588 -11.247) 11.309 9.998 ( 0.474 0.274 -14.397) 14.408 10.746 ( -1.050 -0.606 9.765) 9.840 11.250 ( 5.407 3.122 12.623) 14.083 13.728 ( -1.958 -1.131 7.912) 8.229 13.756 ( 0.112 0.064 -4.566) 4.568 14.973 ( -0.611 -0.353 -1.879) 2.008 15.166 ( -1.936 -1.118 -17.595) 17.737 16.695 ( -2.180 -1.259 -0.930) 2.683 ======================= Grid point 95 (17/100) ======================= q-point: ( 0.44 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 2.847 1.643 3.430) 4.751 1.032 ( -3.395 -1.960 3.123) 5.012 1.292 ( 6.077 3.509 0.971) 7.084 1.450 ( 0.316 0.182 42.921) 42.923 1.682 ( -4.139 -2.390 -0.371) 4.794 1.979 ( -1.055 -0.609 4.149) 4.324 2.437 ( 16.790 9.694 -5.245) 20.084 2.745 ( 0.442 0.255 -0.396) 0.646 2.935 ( -12.598 -7.273 -5.045) 15.396 3.229 ( 1.065 0.615 3.255) 3.480 3.589 ( 0.101 0.058 -3.756) 3.757 3.767 ( 1.073 0.619 -3.940) 4.130 5.102 ( 1.118 0.645 -2.160) 2.517 5.988 ( 0.227 0.131 5.667) 5.673 6.103 ( 0.058 0.034 7.227) 7.227 6.501 ( 0.197 0.114 -4.265) 4.271 6.597 ( 0.097 0.056 -4.039) 4.040 7.669 ( -0.605 -0.349 6.273) 6.312 7.971 ( 1.138 0.657 4.803) 4.979 8.146 ( 0.486 0.281 12.269) 12.281 9.130 ( -0.095 -0.055 5.109) 5.110 9.408 ( 1.177 0.679 -10.779) 10.865 10.009 ( 0.486 0.280 -14.347) 14.358 10.719 ( -1.134 -0.655 9.403) 9.494 11.329 ( 0.789 0.455 11.642) 11.678 13.683 ( -1.498 -0.865 7.636) 7.830 13.759 ( 0.118 0.068 -4.513) 4.515 14.960 ( -0.271 -0.157 -3.403) 3.418 15.150 ( 0.537 0.310 -15.483) 15.495 16.657 ( -0.877 -0.506 -1.352) 1.689 ======================= Grid point 96 (18/100) ======================= q-point: (-0.44 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -3.737 -2.157 4.412) 6.171 1.026 ( 2.776 1.603 2.199) 3.887 1.254 ( -8.026 -4.634 -0.829) 9.305 1.477 ( 1.759 1.015 43.623) 43.670 1.723 ( 6.327 3.653 1.508) 7.460 1.967 ( 0.152 0.088 2.975) 2.980 2.471 ( -15.977 -9.224 -3.238) 18.731 2.744 ( -0.528 -0.305 -0.445) 0.755 2.908 ( 12.346 7.128 -6.630) 15.722 3.230 ( -0.998 -0.576 3.317) 3.512 3.588 ( -0.204 -0.118 -3.819) 3.827 3.770 ( -0.826 -0.477 -3.855) 3.971 5.101 ( -1.156 -0.667 -2.185) 2.560 5.990 ( -0.019 -0.011 5.823) 5.823 6.104 ( 0.052 0.030 7.388) 7.388 6.508 ( 0.342 0.197 -4.125) 4.143 6.590 ( -0.634 -0.366 -4.277) 4.339 7.657 ( -0.323 -0.187 5.844) 5.856 7.970 ( -1.095 -0.632 5.674) 5.813 8.153 ( -0.017 -0.010 11.226) 11.226 9.135 ( 0.493 0.284 5.757) 5.785 9.432 ( 0.675 0.389 -9.985) 10.016 10.022 ( 0.582 0.336 -14.699) 14.715 10.697 ( -0.623 -0.360 8.680) 8.710 11.284 ( -4.349 -2.511 10.671) 11.794 13.666 ( 0.107 0.062 6.625) 6.626 13.762 ( 0.083 0.048 -4.390) 4.391 14.961 ( 0.246 0.142 -3.618) 3.629 15.187 ( 2.431 1.404 -13.599) 13.885 16.655 ( 0.731 0.422 -1.355) 1.596 ======================= Grid point 97 (19/100) ======================= q-point: (-0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -4.184 -2.416 9.166) 10.362 1.005 ( -11.806 -6.816 0.097) 13.632 1.101 ( 3.256 1.880 1.075) 3.910 1.529 ( 2.531 1.461 43.108) 43.207 1.887 ( 6.496 3.750 0.874) 7.552 1.940 ( -11.029 -6.368 1.331) 12.805 2.050 ( -9.449 -5.455 -0.829) 10.942 2.723 ( -1.071 -0.618 -0.288) 1.270 3.182 ( -2.915 -1.683 3.357) 4.754 3.191 ( 9.945 5.742 -9.407) 14.844 3.581 ( -0.322 -0.186 -3.950) 3.968 3.730 ( -2.346 -1.354 -3.853) 4.710 5.051 ( -2.883 -1.664 -2.153) 3.964 5.987 ( -0.256 -0.148 5.878) 5.886 6.103 ( -0.201 -0.116 6.720) 6.724 6.517 ( 0.344 0.199 -3.847) 3.867 6.569 ( -1.066 -0.615 -4.275) 4.448 7.654 ( 0.070 0.040 5.392) 5.393 7.918 ( -3.322 -1.918 6.540) 7.582 8.158 ( 0.990 0.571 10.813) 10.873 9.151 ( 0.773 0.446 7.068) 7.124 9.439 ( -0.095 -0.055 -9.242) 9.243 10.034 ( 0.321 0.185 -15.417) 15.422 10.691 ( 0.178 0.103 7.938) 7.941 11.140 ( -7.019 -4.053 10.872) 13.561 13.685 ( 1.369 0.790 5.624) 5.842 13.763 ( -0.009 -0.005 -4.258) 4.258 14.969 ( 0.352 0.203 -3.154) 3.180 15.259 ( 3.276 1.891 -12.689) 13.241 16.690 ( 2.134 1.232 -0.905) 2.625 ======================= Grid point 98 (20/100) ======================= q-point: (-0.22 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -12.868 -7.430 1.933) 14.984 0.729 ( -3.598 -2.077 14.935) 15.502 1.163 ( 0.432 0.250 0.962) 1.084 1.434 ( -21.995 -12.699 3.620) 25.654 1.606 ( 4.389 2.534 42.864) 43.162 2.017 ( 4.233 2.444 -0.217) 4.893 2.045 ( 1.545 0.892 -1.320) 2.219 2.702 ( -0.533 -0.308 -0.004) 0.615 3.096 ( -4.006 -2.313 3.354) 5.713 3.359 ( 3.421 1.975 -13.565) 14.128 3.574 ( -0.248 -0.143 -4.018) 4.028 3.665 ( -2.947 -1.701 -4.133) 5.353 4.974 ( -3.277 -1.892 -2.090) 4.323 5.979 ( -0.360 -0.208 5.825) 5.840 6.089 ( -1.215 -0.702 4.818) 5.018 6.524 ( 0.233 0.135 -3.605) 3.615 6.543 ( -0.953 -0.550 -4.045) 4.192 7.660 ( 0.345 0.199 5.165) 5.180 7.820 ( -4.411 -2.547 6.650) 8.377 8.231 ( 6.012 3.471 13.832) 15.477 9.171 ( 0.851 0.491 8.356) 8.414 9.428 ( -0.692 -0.399 -8.982) 9.017 10.030 ( -0.830 -0.479 -16.302) 16.330 10.704 ( 0.829 0.479 7.605) 7.665 10.976 ( -6.179 -3.567 12.090) 14.039 13.723 ( 1.597 0.922 4.452) 4.819 13.761 ( -0.116 -0.067 -4.176) 4.178 14.975 ( 0.123 0.071 -3.162) 3.165 15.334 ( 2.873 1.659 -11.497) 11.966 16.754 ( 3.124 1.804 0.294) 3.619 ======================= Grid point 99 (21/100) ======================= q-point: (-0.11 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -11.836 -6.834 5.665) 14.795 0.615 ( -11.072 -6.393 12.235) 17.696 0.838 ( -14.647 -8.456 16.966) 23.956 1.267 ( 1.150 0.664 2.767) 3.069 1.801 ( 14.639 8.452 43.833) 46.980 2.080 ( 1.239 0.716 -2.119) 2.557 2.087 ( 1.607 0.928 -1.382) 2.314 2.703 ( 0.558 0.322 0.159) 0.664 3.004 ( -3.363 -1.942 3.501) 5.228 3.286 ( -12.615 -7.283 -20.481) 25.133 3.569 ( -0.113 -0.065 -4.028) 4.030 3.597 ( -2.343 -1.353 -4.226) 5.018 4.906 ( -2.147 -1.239 -2.043) 3.212 5.971 ( -0.291 -0.168 5.712) 5.722 6.034 ( -3.481 -2.010 2.793) 4.895 6.526 ( -0.430 -0.248 -3.784) 3.817 6.527 ( 0.008 0.004 -3.525) 3.525 7.670 ( 0.471 0.272 5.262) 5.290 7.726 ( -3.128 -1.806 6.182) 7.160 8.527 ( 21.002 12.125 16.491) 29.327 9.199 ( 2.129 1.229 10.066) 10.362 9.408 ( -0.979 -0.565 -9.336) 9.405 9.980 ( -3.990 -2.304 -15.323) 16.001 10.728 ( 1.082 0.624 7.846) 7.945 10.853 ( -4.356 -2.515 11.283) 12.353 13.754 ( 0.714 0.412 1.157) 1.421 13.758 ( -0.157 -0.091 -4.180) 4.184 14.969 ( -0.832 -0.480 -4.709) 4.806 15.398 ( 2.689 1.552 -6.156) 6.895 16.846 ( 4.907 2.833 2.375) 6.144 ======================= Grid point 101 (22/100) ======================= q-point: ( 0.11 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 8.403 11.410 5.763) 15.298 0.730 ( 4.461 4.889 14.133) 15.605 1.145 ( 6.098 10.090 1.965) 11.953 1.289 ( 5.066 11.982 3.528) 13.479 1.611 ( -5.494 -5.531 41.782) 42.503 2.027 ( -3.546 -1.747 -1.802) 4.344 2.072 ( 0.479 -2.706 0.372) 2.773 2.699 ( 0.188 -0.116 0.234) 0.322 3.071 ( 2.328 4.083 3.350) 5.771 3.378 ( 0.092 -0.808 -15.021) 15.043 3.577 ( 0.415 0.443 -4.124) 4.169 3.637 ( 1.101 2.905 -4.122) 5.162 4.954 ( 1.862 3.192 -2.078) 4.240 5.974 ( 0.000 0.552 5.634) 5.662 6.078 ( 0.859 1.550 4.076) 4.445 6.515 ( -0.661 0.194 -3.869) 3.929 6.548 ( 1.111 0.422 -3.582) 3.774 7.684 ( 1.535 -0.212 5.154) 5.382 7.774 ( 1.049 4.189 6.451) 7.763 8.278 ( -4.979 -9.175 16.194) 19.266 9.172 ( -0.919 -0.940 8.250) 8.354 9.399 ( -1.626 2.308 -10.103) 10.490 9.993 ( -1.216 1.219 -15.292) 15.388 10.769 ( 2.325 0.151 7.868) 8.206 10.962 ( 6.937 2.868 12.472) 14.557 13.735 ( -0.265 -1.611 2.069) 2.636 13.785 ( 1.592 1.203 -2.170) 2.948 14.978 ( 0.287 0.026 -3.133) 3.146 15.304 ( -5.622 -2.990 -11.567) 13.204 16.776 ( -1.834 -3.438 0.748) 3.967 ======================= Grid point 102 (23/100) ======================= q-point: ( 0.22 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 4.121 2.674 11.124) 12.160 0.983 ( 8.693 12.655 1.930) 15.474 1.145 ( -1.598 -2.166 1.956) 3.327 1.496 ( -3.065 -2.200 40.595) 40.770 1.731 ( 16.036 18.345 -0.793) 24.379 1.922 ( -5.566 -1.436 -1.311) 5.896 2.044 ( -0.279 -2.795 2.278) 3.616 2.709 ( 0.936 -0.002 0.085) 0.939 3.156 ( 2.573 3.250 3.297) 5.297 3.284 ( -5.501 -6.701 -9.805) 13.088 3.590 ( 0.095 1.049 -3.938) 4.076 3.693 ( 2.095 1.854 -4.014) 4.893 5.029 ( 2.450 3.163 -2.138) 4.536 5.983 ( 0.099 0.781 5.613) 5.668 6.095 ( 0.305 0.020 5.887) 5.895 6.508 ( -0.491 0.409 -4.084) 4.134 6.572 ( 1.059 0.194 -3.675) 3.830 7.702 ( -0.218 1.010 5.772) 5.864 7.853 ( 3.629 2.430 6.077) 7.484 8.159 ( -1.928 -3.223 12.600) 13.147 9.148 ( -0.783 -0.641 6.306) 6.387 9.410 ( -0.791 3.822 -10.751) 11.437 9.982 ( 0.008 -1.067 -14.256) 14.295 10.789 ( -1.406 2.485 8.780) 9.232 11.126 ( 8.689 -0.066 12.694) 15.383 13.709 ( -0.456 -2.132 4.423) 4.932 13.832 ( -0.318 5.134 -2.640) 5.782 14.978 ( -0.197 -0.295 -1.807) 1.841 15.168 ( -3.885 -5.291 -15.816) 17.124 16.713 ( -1.827 -2.337 -0.618) 3.030 ======================= Grid point 103 (24/100) ======================= q-point: ( 0.33 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 3.452 2.027 5.787) 7.036 1.058 ( -2.373 -2.752 1.491) 3.928 1.276 ( 5.982 11.984 2.744) 13.672 1.451 ( -0.451 -0.119 40.866) 40.869 1.764 ( -7.443 -2.083 -0.112) 7.730 1.995 ( -1.245 -1.004 3.213) 3.589 2.226 ( 17.366 11.660 -3.661) 21.235 2.729 ( 1.330 -0.233 -0.237) 1.371 3.059 ( -10.027 -8.833 -6.326) 14.784 3.221 ( 1.389 2.082 3.316) 4.154 3.601 ( -0.365 1.491 -3.812) 4.109 3.742 ( 1.923 0.327 -3.969) 4.423 5.095 ( 1.427 2.386 -2.207) 3.549 5.992 ( -0.052 0.944 5.715) 5.793 6.096 ( 0.280 -0.595 6.880) 6.912 6.507 ( -0.266 0.690 -4.233) 4.297 6.588 ( 0.682 -0.290 -3.942) 4.011 7.699 ( -1.553 1.754 6.298) 6.719 7.933 ( 3.284 -0.071 5.521) 6.424 8.123 ( 0.464 -1.744 11.529) 11.670 9.132 ( -0.355 -0.324 5.170) 5.192 9.444 ( -0.920 5.270 -10.824) 12.074 9.972 ( 1.308 -2.918 -13.648) 14.018 10.779 ( -3.043 3.696 9.098) 10.281 11.248 ( 6.039 -2.926 11.965) 13.718 13.679 ( -0.531 -1.724 5.910) 6.179 13.871 ( -3.883 9.359 -3.625) 10.761 14.964 ( -0.671 -0.559 -2.935) 3.063 15.078 ( 1.732 -7.651 -15.442) 17.320 16.666 ( -1.140 -1.402 -1.220) 2.181 ======================= Grid point 104 (25/100) ======================= q-point: ( 0.44 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -0.604 -0.677 2.173) 2.355 1.000 ( 0.331 -0.236 3.227) 3.253 1.409 ( -1.906 4.812 16.162) 16.970 1.451 ( -4.033 1.320 23.431) 23.812 1.680 ( 2.266 2.694 5.541) 6.565 1.968 ( -0.308 -0.771 2.572) 2.703 2.552 ( 3.274 -0.598 -4.358) 5.484 2.767 ( -1.223 0.667 -1.532) 2.070 2.794 ( -0.104 -2.858 -4.044) 4.953 3.245 ( -0.460 0.864 3.356) 3.496 3.605 ( -0.918 1.452 -3.806) 4.176 3.763 ( 0.698 -0.961 -3.887) 4.064 5.122 ( -0.680 1.137 -2.254) 2.615 5.998 ( -0.378 0.859 5.859) 5.933 6.095 ( 0.483 -0.739 7.264) 7.317 6.512 ( -0.120 0.808 -4.209) 4.288 6.589 ( 0.087 -0.735 -4.204) 4.268 7.688 ( -1.786 2.097 6.189) 6.775 7.961 ( 0.961 -1.701 5.698) 6.024 8.126 ( 1.442 -1.835 11.059) 11.302 9.129 ( 0.225 -0.066 5.070) 5.075 9.475 ( -1.956 5.284 -10.304) 11.744 9.971 ( 2.525 -3.791 -13.627) 14.368 10.763 ( -3.433 4.739 8.767) 10.541 11.270 ( 1.195 -5.499 10.946) 12.307 13.661 ( 0.033 -0.638 6.392) 6.424 13.880 ( -6.511 10.310 -4.770) 13.094 14.955 ( 0.498 -0.617 -4.721) 4.787 15.071 ( 6.041 -7.579 -12.557) 15.863 16.647 ( 0.168 -0.425 -1.393) 1.466 ======================= Grid point 106 (26/100) ======================= q-point: (-0.44 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -4.078 -1.682 6.184) 7.596 1.054 ( 3.260 1.017 1.056) 3.574 1.237 ( -15.106 1.984 -0.298) 15.239 1.472 ( 3.383 -1.030 41.502) 41.652 1.823 ( 5.644 5.393 4.478) 8.999 1.972 ( 1.075 0.032 0.610) 1.237 2.258 ( -18.730 -9.894 -1.853) 21.263 2.724 ( -0.186 -1.359 -0.480) 1.453 3.042 ( 12.496 5.018 -7.386) 15.359 3.222 ( -2.459 -0.192 3.389) 4.191 3.599 ( -1.175 1.048 -3.910) 4.216 3.747 ( -1.024 -1.528 -3.838) 4.256 5.095 ( -2.802 -0.029 -2.238) 3.586 5.996 ( -0.628 0.459 5.921) 5.972 6.097 ( 0.457 -0.589 7.077) 7.117 6.517 ( -0.054 0.535 -4.002) 4.038 6.577 ( -0.521 -0.700 -4.301) 4.389 7.681 ( -1.487 2.291 5.651) 6.276 7.937 ( -1.235 -2.541 6.621) 7.199 8.131 ( 1.350 -1.522 10.354) 10.552 9.138 ( 0.760 -0.035 5.844) 5.893 9.477 ( -2.664 2.989 -9.600) 10.401 9.985 ( 2.901 -3.217 -14.113) 14.763 10.758 ( -3.112 5.637 8.032) 10.294 11.186 ( -3.377 -5.871 10.829) 12.772 13.669 ( 1.045 0.218 6.088) 6.181 13.856 ( -6.227 7.419 -5.184) 10.986 14.964 ( 0.513 0.178 -3.629) 3.669 15.132 ( 8.205 -5.861 -12.415) 15.994 16.663 ( 1.671 0.339 -1.221) 2.097 ======================= Grid point 107 (27/100) ======================= q-point: (-0.33 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -4.684 -0.788 10.988) 11.970 0.959 ( -16.147 0.934 0.884) 16.198 1.133 ( 3.054 1.175 1.370) 3.548 1.528 ( 4.203 -1.226 41.275) 41.507 1.759 ( -23.740 -6.779 1.022) 24.710 1.969 ( 3.976 1.565 2.317) 4.860 2.010 ( 2.443 0.283 -1.395) 2.828 2.706 ( -0.482 -0.612 -0.039) 0.780 3.157 ( -4.106 -0.671 3.346) 5.339 3.274 ( 8.560 2.250 -10.331) 13.604 3.587 ( -0.961 0.578 -4.013) 4.167 3.699 ( -2.478 -1.330 -3.911) 4.817 5.028 ( -3.961 -0.499 -2.162) 4.540 5.986 ( -0.645 -0.011 5.836) 5.872 6.096 ( -0.162 -0.391 6.048) 6.063 6.519 ( 0.037 -0.216 -3.846) 3.852 6.560 ( -0.894 0.069 -4.053) 4.151 7.681 ( -1.093 2.088 5.095) 5.614 7.866 ( -3.460 -2.553 7.086) 8.288 8.160 ( 3.458 -0.115 11.464) 11.975 9.154 ( 1.056 -0.153 7.001) 7.082 9.446 ( -2.186 -0.270 -9.459) 9.712 10.001 ( 1.767 -2.278 -14.863) 15.140 10.766 ( -2.458 5.178 7.336) 9.309 11.055 ( -5.560 -2.348 12.161) 13.577 13.699 ( 1.736 0.489 5.109) 5.418 13.818 ( -4.127 3.506 -4.490) 7.035 14.973 ( 0.286 0.280 -2.835) 2.863 15.226 ( 7.323 -3.817 -12.755) 15.195 16.710 ( 2.899 0.617 -0.591) 3.023 ======================= Grid point 112 (28/100) ======================= q-point: ( 0.22 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 2.601 3.277 6.964) 8.124 1.065 ( -1.559 -2.774 0.600) 3.238 1.280 ( 8.392 12.435 1.281) 15.056 1.456 ( -1.156 -1.468 40.883) 40.925 1.881 ( -5.076 -1.995 2.817) 6.139 1.972 ( 0.507 -3.571 0.303) 3.619 2.127 ( 9.088 17.983 -1.600) 20.213 2.709 ( 0.250 -0.051 -0.145) 0.294 3.100 ( -5.670 -10.676 -7.237) 14.089 3.220 ( 1.510 2.673 3.410) 4.589 3.616 ( 0.945 1.407 -3.926) 4.276 3.723 ( 0.347 0.986 -3.890) 4.028 5.096 ( 1.744 2.979 -2.280) 4.137 6.001 ( 0.411 0.957 5.928) 6.019 6.088 ( -0.365 -0.542 6.713) 6.745 6.520 ( -0.130 0.663 -4.081) 4.136 6.573 ( 0.463 -0.088 -4.099) 4.126 7.726 ( 1.616 1.202 5.537) 5.892 7.891 ( 0.248 1.197 7.345) 7.445 8.111 ( -1.083 -1.439 10.091) 10.251 9.136 ( -0.478 -0.516 5.467) 5.512 9.505 ( 1.471 4.892 -10.176) 11.387 9.938 ( -1.949 -2.939 -13.272) 13.733 10.851 ( 1.803 2.817 7.883) 8.563 11.121 ( 2.867 0.189 11.912) 12.254 13.673 ( -0.538 -1.346 5.882) 6.058 13.970 ( 5.540 7.836 -5.623) 11.122 14.971 ( 0.125 -0.484 -2.595) 2.643 15.020 ( -7.505 -8.435 -13.525) 17.618 16.668 ( -0.986 -1.853 -1.141) 2.389 ======================= Grid point 113 (29/100) ======================= q-point: ( 0.33 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 2.022 1.833 3.088) 4.122 1.007 ( -1.747 -2.070 1.528) 3.110 1.391 ( 0.375 -0.479 35.437) 35.442 1.584 ( 5.622 11.551 7.342) 14.796 1.744 ( -8.829 0.232 3.247) 9.410 1.943 ( 0.858 -3.997 1.089) 4.231 2.452 ( 9.521 9.626 -3.734) 14.045 2.721 ( 2.040 -0.455 -0.603) 2.175 2.861 ( -8.361 -9.690 -4.435) 13.546 3.259 ( 0.346 1.427 3.481) 3.778 3.642 ( -0.491 2.369 -3.856) 4.552 3.732 ( 0.934 -1.252 -3.897) 4.198 5.142 ( 0.361 1.823 -2.378) 3.018 6.017 ( -0.163 1.395 6.104) 6.264 6.077 ( 0.214 -1.210 6.909) 7.018 6.527 ( -0.256 1.168 -4.218) 4.384 6.574 ( 0.387 -0.931 -4.180) 4.300 7.752 ( -1.430 3.282 6.414) 7.345 7.903 ( 1.964 -2.753 6.812) 7.605 8.091 ( 0.279 -1.060 9.666) 9.728 9.127 ( -0.094 -0.190 4.809) 4.813 9.582 ( -0.971 7.506 -10.621) 13.042 9.879 ( 0.995 -5.885 -12.333) 13.701 10.888 ( -2.743 6.351 8.736) 11.144 11.153 ( 3.713 -5.674 10.785) 12.739 13.655 ( -0.198 -0.689 6.273) 6.313 14.134 ( -2.827 15.456 -6.768) 17.108 14.831 ( 1.651 -14.245 -13.208) 19.496 14.969 ( 0.232 -0.511 -2.475) 2.538 16.641 ( -0.313 -0.868 -1.362) 1.645 ======================= Grid point 114 (30/100) ======================= q-point: (-0.56 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -2.978 -0.466 3.259) 4.439 1.008 ( 2.581 0.379 1.397) 2.960 1.403 ( 1.681 -1.395 37.108) 37.172 1.546 ( -13.706 3.753 3.173) 14.561 1.787 ( 4.922 5.831 7.482) 10.687 1.930 ( 2.081 -3.034 -0.796) 3.764 2.467 ( -12.486 -4.468 -3.023) 13.601 2.711 ( -0.247 -1.282 -1.100) 1.707 2.858 ( 11.849 2.587 -4.532) 12.947 3.260 ( -1.388 0.401 3.494) 3.781 3.642 ( -1.878 1.632 -3.893) 4.620 3.734 ( 0.728 -1.478 -3.857) 4.194 5.142 ( -1.774 0.607 -2.384) 3.033 6.018 ( -1.050 0.798 6.142) 6.282 6.077 ( 0.971 -0.810 6.941) 7.056 6.530 ( -0.607 0.705 -4.141) 4.244 6.571 ( 0.342 -0.703 -4.277) 4.348 7.747 ( -2.594 3.039 6.233) 7.404 7.905 ( 1.543 -3.033 7.044) 7.823 8.093 ( 0.984 -0.907 9.507) 9.601 9.128 ( 0.305 -0.068 4.892) 4.902 9.589 ( -5.275 4.222 -10.301) 12.320 9.878 ( 4.681 -3.897 -12.491) 13.897 10.888 ( -4.279 5.844 8.565) 11.217 11.140 ( 1.674 -5.476 10.569) 12.020 13.654 ( 0.575 -0.099 6.295) 6.322 14.125 ( -12.572 10.403 -7.274) 17.865 14.845 ( 12.614 -9.043 -12.777) 20.103 14.969 ( 0.468 -0.566 -2.264) 2.380 16.641 ( 0.863 -0.137 -1.364) 1.620 ======================= Grid point 122 (31/100) ======================= q-point: ( 0.33 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -0.717 -1.435 1.700) 2.337 0.971 ( 0.717 1.435 1.700) 2.337 1.379 ( -0.000 -0.000 38.403) 38.403 1.724 ( 0.000 -0.000 12.371) 12.371 1.821 ( -3.148 -6.296 -1.697) 7.241 1.821 ( 3.148 6.296 -1.697) 7.241 2.596 ( -0.000 -0.000 -5.294) 5.294 2.713 ( -0.452 -0.904 -1.369) 1.701 2.713 ( 0.452 0.904 -1.369) 1.701 3.275 ( -0.000 -0.000 3.561) 3.561 3.693 ( -1.054 -2.108 -3.877) 4.537 3.693 ( 1.054 2.108 -3.877) 4.537 5.162 ( -0.000 -0.000 -2.460) 2.460 6.048 ( -0.661 -1.322 6.549) 6.714 6.048 ( 0.661 1.322 6.549) 6.714 6.552 ( -0.517 -1.033 -4.230) 4.385 6.552 ( 0.517 1.033 -4.230) 4.385 7.830 ( -1.778 -3.556 6.889) 7.954 7.830 ( 1.778 3.556 6.889) 7.954 8.081 ( -0.000 -0.000 9.058) 9.058 9.125 ( -0.000 -0.000 4.657) 4.657 9.739 ( -3.268 -6.536 -11.238) 13.405 9.739 ( 3.268 6.536 -11.238) 13.405 11.025 ( -2.887 -5.774 9.568) 11.542 11.025 ( 2.887 5.774 9.568) 11.542 13.648 ( -0.000 -0.000 6.358) 6.358 14.488 ( -7.988 -15.976 -10.094) 20.517 14.488 ( 7.988 15.976 -10.094) 20.517 14.965 ( -0.000 -0.000 -2.486) 2.486 16.632 ( -0.000 -0.000 -1.397) 1.397 ======================= Grid point 182 (32/100) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -0.000 -0.000 14.716) 14.716 0.496 ( 0.000 -0.000 14.716) 14.716 1.165 ( 0.000 0.000 11.902) 11.902 1.369 ( 0.000 0.000 5.846) 5.846 2.029 ( 0.000 -0.000 -4.736) 4.736 2.029 ( 0.000 0.000 -4.736) 4.736 2.720 ( 0.000 0.000 0.465) 0.465 2.720 ( 0.000 0.000 0.465) 0.465 2.993 ( 0.000 -0.000 37.706) 37.706 3.060 ( 0.000 -0.000 6.297) 6.297 3.467 ( 0.000 0.000 -5.860) 5.860 3.467 ( 0.000 0.000 -5.860) 5.860 4.822 ( 0.000 0.000 -3.613) 3.613 6.039 ( 0.000 0.000 -0.606) 0.606 6.039 ( 0.000 0.000 -0.606) 0.606 6.523 ( 0.000 0.000 6.041) 6.041 6.523 ( 0.000 0.000 6.041) 6.041 7.810 ( 0.000 -0.000 6.746) 6.746 7.810 ( 0.000 0.000 6.746) 6.746 8.731 ( 0.000 0.000 -13.892) 13.892 9.132 ( 0.000 0.000 -14.656) 14.656 9.132 ( 0.000 0.000 -14.656) 14.656 9.994 ( 0.000 0.000 8.955) 8.955 10.959 ( 0.000 -0.000 11.643) 11.643 10.959 ( 0.000 0.000 11.643) 11.643 13.636 ( 0.000 0.000 -7.443) 7.443 13.636 ( -0.000 -0.000 -7.443) 7.443 14.821 ( 0.000 -0.000 -7.006) 7.006 15.461 ( 0.000 -0.000 -0.405) 0.405 16.932 ( 0.000 0.000 -1.217) 1.217 ======================= Grid point 183 (33/100) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 8.747 5.050 12.143) 15.795 0.746 ( 15.808 9.127 6.892) 19.511 1.144 ( 0.350 0.202 11.233) 11.240 1.346 ( -1.624 -0.938 5.426) 5.741 1.985 ( -2.594 -1.497 -4.802) 5.659 2.043 ( -0.433 -0.250 -2.833) 2.876 2.585 ( -5.566 -3.213 27.768) 28.502 2.714 ( -0.373 -0.215 0.514) 0.671 3.100 ( 3.065 1.769 6.067) 7.024 3.136 ( 5.798 3.348 9.605) 11.709 3.469 ( 0.183 0.106 -5.876) 5.880 3.489 ( 1.776 1.026 -6.012) 6.352 4.849 ( 2.135 1.233 -3.633) 4.390 6.036 ( -0.029 -0.017 -0.827) 0.828 6.080 ( 2.567 1.482 -1.540) 3.340 6.515 ( -0.388 -0.224 6.280) 6.296 6.542 ( 1.255 0.725 6.336) 6.500 7.825 ( 0.505 0.292 6.929) 6.954 7.833 ( 2.512 1.450 6.726) 7.325 8.567 ( -9.342 -5.394 -7.167) 12.951 9.105 ( -0.793 -0.458 -14.855) 14.883 9.235 ( 4.281 2.472 -10.125) 11.267 9.900 ( -5.775 -3.334 7.844) 10.296 10.982 ( 0.620 0.358 11.788) 11.810 11.075 ( 9.094 5.250 9.755) 14.332 13.632 ( -0.126 -0.073 -7.572) 7.574 13.711 ( 5.139 2.967 -6.724) 8.968 14.824 ( 0.146 0.085 -8.388) 8.390 15.328 ( -9.932 -5.734 0.210) 11.471 16.863 ( -4.668 -2.695 -0.168) 5.393 ======================= Grid point 184 (34/100) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 11.073 6.393 8.374) 15.284 0.957 ( 1.852 1.069 6.494) 6.837 1.227 ( -0.889 -0.513 2.660) 2.851 1.439 ( 16.029 9.254 4.422) 19.030 1.903 ( -4.276 -2.469 -4.059) 6.392 2.010 ( -1.924 -1.111 1.661) 2.774 2.511 ( -1.227 -0.708 38.056) 38.082 2.712 ( 0.226 0.130 0.318) 0.411 3.182 ( -1.853 -1.070 -1.636) 2.694 3.187 ( 3.808 2.199 5.741) 7.231 3.476 ( 0.384 0.222 -5.800) 5.817 3.546 ( 2.827 1.632 -6.365) 7.153 4.916 ( 3.255 1.879 -3.691) 5.267 6.038 ( 0.177 0.102 -1.200) 1.217 6.136 ( 1.936 1.118 -2.229) 3.157 6.506 ( -0.355 -0.205 6.580) 6.593 6.575 ( 1.302 0.752 7.157) 7.313 7.832 ( 0.050 0.029 7.175) 7.175 7.920 ( 4.360 2.517 6.303) 8.067 8.391 ( -4.721 -2.726 0.229) 5.456 9.097 ( 0.164 0.095 -15.018) 15.019 9.298 ( 1.193 0.689 -0.465) 1.454 9.787 ( -3.344 -1.931 -0.010) 3.862 10.986 ( -0.246 -0.142 11.994) 11.997 11.307 ( 9.255 5.343 10.111) 14.712 13.630 ( -0.020 -0.012 -7.726) 7.726 13.834 ( 4.380 2.529 -1.207) 5.199 14.819 ( -0.958 -0.553 -13.031) 13.078 15.068 ( -9.943 -5.741 -1.542) 11.585 16.752 ( -4.199 -2.424 -0.666) 4.894 ======================= Grid point 185 (35/100) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.807 0.466 5.277) 5.358 1.135 ( 10.199 5.888 5.337) 12.930 1.158 ( -3.447 -1.990 2.120) 4.510 1.784 ( -5.394 -3.114 -2.571) 6.738 1.889 ( 17.455 10.078 -0.719) 20.168 1.972 ( 0.253 0.146 3.323) 3.336 2.498 ( -0.206 -0.119 41.738) 41.739 2.723 ( 0.637 0.368 -0.132) 0.747 3.065 ( -7.539 -4.352 -3.392) 9.342 3.268 ( 2.732 1.577 5.260) 6.133 3.487 ( 0.540 0.311 -5.351) 5.387 3.614 ( 2.579 1.489 -6.595) 7.236 4.992 ( 2.823 1.630 -3.780) 4.992 6.044 ( 0.347 0.201 -1.537) 1.589 6.171 ( 1.034 0.597 -1.989) 2.320 6.500 ( -0.159 -0.092 6.783) 6.786 6.599 ( 0.673 0.388 7.756) 7.795 7.827 ( -0.481 -0.278 7.378) 7.398 8.021 ( 3.618 2.089 5.020) 6.531 8.334 ( -0.579 -0.334 4.465) 4.515 9.113 ( 1.103 0.637 -15.092) 15.146 9.311 ( 0.323 0.187 7.677) 7.686 9.730 ( -1.703 -0.983 -8.611) 8.833 10.971 ( -1.026 -0.592 12.186) 12.243 11.493 ( 5.828 3.365 11.479) 13.306 13.631 ( 0.092 0.053 -7.827) 7.828 13.901 ( 0.992 0.572 7.623) 7.709 14.751 ( -4.091 -2.362 -21.905) 22.408 14.925 ( -1.917 -1.107 -2.733) 3.517 16.667 ( -2.816 -1.626 -1.736) 3.686 ======================= Grid point 186 (36/100) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.893 0.516 3.531) 3.679 1.082 ( -2.528 -1.460 2.380) 3.767 1.319 ( 3.370 1.945 1.972) 4.362 1.680 ( -1.592 -0.919 0.154) 1.844 1.940 ( -0.269 -0.155 4.597) 4.608 2.316 ( 14.131 8.159 -6.275) 17.483 2.500 ( 0.887 0.512 44.989) 45.001 2.736 ( 0.285 0.165 -0.481) 0.583 2.838 ( -10.664 -6.157 -2.212) 12.511 3.313 ( 1.001 0.578 4.638) 4.780 3.498 ( 0.219 0.127 -4.665) 4.672 3.660 ( 1.115 0.644 -6.640) 6.764 5.041 ( 1.073 0.620 -3.864) 4.058 6.053 ( 0.359 0.207 -1.656) 1.707 6.189 ( 0.465 0.268 -1.625) 1.712 6.499 ( 0.101 0.058 6.777) 6.778 6.607 ( -0.034 -0.020 8.004) 8.004 7.811 ( -0.754 -0.435 7.421) 7.472 8.084 ( 1.668 0.963 4.411) 4.813 8.333 ( -0.197 -0.114 5.836) 5.841 9.146 ( 1.481 0.855 -15.035) 15.132 9.328 ( 1.163 0.672 13.630) 13.696 9.697 ( -1.075 -0.621 -15.054) 15.105 10.941 ( -1.337 -0.772 12.281) 12.378 11.573 ( 0.682 0.393 12.322) 12.347 13.635 ( 0.180 0.104 -7.828) 7.831 13.887 ( -1.710 -0.987 12.290) 12.447 14.696 ( -0.025 -0.014 -24.788) 24.788 14.917 ( 0.578 0.334 -5.188) 5.231 16.620 ( -1.024 -0.591 -2.253) 2.544 ======================= Grid point 187 (37/100) ======================= q-point: (-0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -1.577 -0.911 3.507) 3.952 1.068 ( 1.576 0.910 2.251) 2.895 1.250 ( -7.474 -4.315 0.647) 8.654 1.752 ( 5.904 3.409 1.380) 6.955 1.948 ( 0.905 0.523 3.233) 3.398 2.378 ( -9.844 -5.683 0.162) 11.368 2.516 ( -3.239 -1.870 42.143) 42.308 2.734 ( -0.444 -0.256 -0.520) 0.730 2.774 ( 9.862 5.694 -4.383) 12.202 3.316 ( -0.795 -0.459 4.788) 4.875 3.495 ( -0.429 -0.248 -4.775) 4.801 3.663 ( -0.851 -0.491 -6.669) 6.741 5.040 ( -1.142 -0.659 -3.881) 4.099 6.060 ( 0.148 0.085 -1.506) 1.516 6.193 ( -0.129 -0.075 -1.623) 1.630 6.504 ( 0.310 0.179 6.580) 6.590 6.598 ( -0.627 -0.362 8.164) 8.197 7.794 ( -0.608 -0.351 7.265) 7.299 8.108 ( 0.380 0.220 6.008) 6.024 8.303 ( -2.224 -1.284 3.524) 4.361 9.178 ( 1.092 0.630 -14.845) 14.898 9.361 ( 1.224 0.707 16.546) 16.606 9.684 ( 0.197 0.114 -18.098) 18.100 10.912 ( -0.994 -0.574 12.215) 12.269 11.528 ( -4.123 -2.380 13.028) 13.870 13.639 ( 0.195 0.113 -7.734) 7.738 13.844 ( -1.500 -0.866 10.607) 10.748 14.734 ( 2.574 1.486 -21.872) 22.073 14.946 ( 1.947 1.124 -6.562) 6.937 16.620 ( 1.003 0.579 -2.128) 2.423 ======================= Grid point 188 (38/100) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -1.139 -0.658 5.596) 5.749 1.031 ( -10.087 -5.824 2.752) 11.968 1.128 ( 3.081 1.779 1.597) 3.900 1.894 ( 5.306 3.063 -0.263) 6.132 1.954 ( -7.086 -4.091 2.023) 8.429 2.019 ( -10.593 -6.116 -0.456) 12.240 2.488 ( -0.166 -0.096 43.727) 43.728 2.718 ( -0.773 -0.446 -0.204) 0.915 3.017 ( 8.623 4.978 -4.313) 10.851 3.273 ( -2.772 -1.600 5.514) 6.376 3.482 ( -0.526 -0.303 -5.515) 5.548 3.622 ( -2.444 -1.411 -6.718) 7.286 4.991 ( -2.818 -1.627 -3.812) 5.012 6.059 ( -0.145 -0.084 -1.187) 1.199 6.180 ( -1.091 -0.630 -2.068) 2.421 6.513 ( 0.386 0.223 6.308) 6.324 6.579 ( -0.990 -0.572 8.169) 8.249 7.784 ( -0.192 -0.111 6.996) 7.000 8.086 ( -2.841 -1.640 9.474) 10.026 8.261 ( 0.027 0.016 -1.343) 1.344 9.194 ( 0.210 0.121 -14.606) 14.608 9.366 ( -0.984 -0.568 9.982) 10.046 9.716 ( 2.535 1.464 -11.799) 12.157 10.897 ( -0.166 -0.096 12.000) 12.002 11.396 ( -6.397 -3.693 13.718) 15.580 13.643 ( 0.102 0.059 -7.591) 7.592 13.816 ( -1.077 -0.622 5.999) 6.127 14.793 ( 1.976 1.141 -16.320) 16.479 15.020 ( 4.348 2.510 -7.249) 8.818 16.667 ( 2.849 1.645 -1.439) 3.591 ======================= Grid point 189 (39/100) ======================= q-point: (-0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -10.063 -5.810 6.211) 13.175 0.941 ( -0.879 -0.507 7.905) 7.970 1.194 ( 1.247 0.720 2.010) 2.472 1.527 ( -17.397 -10.044 5.814) 20.913 1.994 ( 2.959 1.708 -2.230) 4.080 2.008 ( 0.543 0.313 -2.145) 2.235 2.502 ( 1.671 0.965 39.681) 39.727 2.704 ( -0.213 -0.123 0.306) 0.393 3.159 ( 2.774 1.601 -1.656) 3.606 3.190 ( -3.926 -2.267 5.852) 7.402 3.472 ( -0.291 -0.168 -5.831) 5.841 3.554 ( -2.979 -1.720 -6.572) 7.418 4.915 ( -3.212 -1.854 -3.710) 5.245 6.054 ( -0.322 -0.186 -0.848) 0.926 6.138 ( -2.347 -1.355 -2.454) 3.656 6.521 ( 0.288 0.166 6.076) 6.085 6.553 ( -1.071 -0.619 7.632) 7.731 7.785 ( 0.245 0.142 6.768) 6.774 7.979 ( -5.259 -3.036 8.473) 10.424 8.335 ( 6.071 3.505 -2.701) 7.512 9.188 ( -0.687 -0.396 -14.462) 14.484 9.313 ( -3.347 -1.932 -1.948) 4.327 9.798 ( 4.166 2.405 -0.452) 4.831 10.904 ( 0.716 0.413 11.758) 11.787 11.239 ( -6.497 -3.751 13.415) 15.370 13.644 ( -0.055 -0.032 -7.460) 7.460 13.778 ( -2.432 -1.404 -0.608) 2.873 14.822 ( 0.509 0.294 -11.606) 11.621 15.158 ( 7.130 4.116 -4.504) 9.384 16.753 ( 4.238 2.447 -0.411) 4.911 ======================= Grid point 190 (40/100) ======================= q-point: (-0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -6.961 -4.019 11.162) 13.755 0.778 ( -14.998 -8.659 8.398) 19.247 1.142 ( -0.367 -0.212 10.583) 10.591 1.353 ( 0.520 0.300 5.862) 5.893 2.014 ( 0.177 0.102 -4.169) 4.174 2.036 ( 0.621 0.359 -3.853) 3.919 2.588 ( 5.787 3.341 27.691) 28.486 2.709 ( 0.550 0.318 0.555) 0.844 3.101 ( -3.112 -1.797 6.083) 7.065 3.130 ( -5.295 -3.057 9.811) 11.560 3.468 ( -0.112 -0.065 -5.857) 5.859 3.491 ( -1.991 -1.150 -6.087) 6.507 4.849 ( -2.114 -1.221 -3.636) 4.380 6.045 ( -0.326 -0.188 -0.621) 0.727 6.074 ( -2.643 -1.526 -1.735) 3.511 6.525 ( 0.046 0.026 5.969) 5.969 6.530 ( -0.734 -0.424 6.644) 6.698 7.795 ( 0.559 0.323 6.681) 6.712 7.865 ( -3.786 -2.186 7.195) 8.419 8.546 ( 10.859 6.270 -7.495) 14.609 9.164 ( -1.255 -0.725 -14.494) 14.566 9.210 ( -5.042 -2.911 -11.322) 12.732 9.911 ( 5.038 2.909 7.510) 9.500 10.929 ( 1.239 0.715 11.623) 11.711 11.082 ( -6.689 -3.862 11.609) 13.944 13.641 ( -0.174 -0.101 -7.400) 7.403 13.696 ( -3.984 -2.300 -6.453) 7.925 14.824 ( -0.166 -0.096 -8.384) 8.386 15.347 ( 7.825 4.518 -0.589) 9.054 16.863 ( 4.618 2.666 -0.118) 5.333 ======================= Grid point 192 (41/100) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 9.325 9.278 7.923) 15.356 0.934 ( 2.232 3.295 7.205) 8.231 1.203 ( 2.477 2.252 3.577) 4.899 1.391 ( 3.232 11.451 6.540) 13.578 1.971 ( -3.934 -0.121 -3.851) 5.506 2.017 ( -0.852 -2.300 -0.823) 2.587 2.519 ( -1.072 -2.330 37.015) 37.103 2.707 ( 0.198 -0.254 0.518) 0.610 3.163 ( 2.077 3.628 5.429) 6.852 3.180 ( 0.570 -0.335 0.437) 0.793 3.475 ( 0.414 0.425 -5.905) 5.935 3.530 ( 1.207 2.731 -6.319) 6.989 4.896 ( 1.834 3.114 -3.686) 5.163 6.045 ( -0.328 0.681 -0.935) 1.202 6.121 ( 1.341 2.239 -2.285) 3.469 6.516 ( -0.605 0.147 6.409) 6.439 6.556 ( 1.326 0.647 7.017) 7.171 7.808 ( 1.807 -0.506 6.675) 6.933 7.921 ( 0.583 5.318 7.526) 9.234 8.399 ( -2.517 -8.289 -2.414) 8.992 9.145 ( -2.468 2.914 -14.727) 15.214 9.287 ( 1.390 2.491 -4.008) 4.919 9.816 ( -3.130 -4.178 2.595) 5.829 10.966 ( 3.349 -0.767 11.273) 11.784 11.205 ( 5.622 5.811 11.832) 14.331 13.646 ( -0.001 1.281 -7.561) 7.668 13.777 ( 3.783 2.633 -3.130) 5.571 14.823 ( -0.297 -0.398 -10.903) 10.914 15.169 ( -8.073 -8.154 -1.937) 11.637 16.780 ( -2.645 -4.492 -0.276) 5.220 ======================= Grid point 193 (42/100) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 1.238 0.312 6.656) 6.777 1.040 ( 8.036 8.038 4.125) 12.092 1.193 ( -0.662 -0.957 2.765) 3.000 1.725 ( 12.465 15.809 0.518) 20.139 1.878 ( -5.349 -0.043 -2.241) 5.799 1.973 ( -1.035 -2.206 2.473) 3.472 2.499 ( -0.112 -0.443 41.044) 41.046 2.712 ( 0.592 -0.071 0.258) 0.650 3.114 ( -3.787 -5.518 -3.574) 7.587 3.247 ( 2.414 3.318 5.669) 6.999 3.489 ( 0.324 1.015 -5.816) 5.913 3.585 ( 2.077 1.928 -6.465) 7.059 4.969 ( 2.424 3.021 -3.791) 5.420 6.050 ( -0.137 0.949 -1.332) 1.641 6.158 ( 0.972 0.771 -2.182) 2.510 6.508 ( -0.499 0.412 6.736) 6.767 6.584 ( 1.155 0.083 7.584) 7.672 7.834 ( 0.695 0.595 6.945) 7.005 7.994 ( 1.988 3.888 6.860) 8.132 8.309 ( -0.097 -4.378 1.756) 4.718 9.149 ( -1.223 4.255 -14.765) 15.414 9.311 ( -0.082 0.571 4.577) 4.614 9.737 ( -1.609 -2.969 -5.352) 6.328 10.999 ( -0.241 1.585 11.649) 11.759 11.374 ( 8.116 1.209 12.005) 14.541 13.666 ( -0.693 3.522 -7.511) 8.324 13.864 ( 3.709 0.404 2.811) 4.671 14.779 ( -3.249 -3.839 -17.700) 18.401 14.966 ( -5.264 -3.519 -2.320) 6.743 16.693 ( -2.548 -2.993 -1.327) 4.149 ======================= Grid point 194 (43/100) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 1.051 0.531 4.441) 4.595 1.089 ( -1.251 -2.987 1.671) 3.644 1.328 ( 4.998 10.911 3.336) 12.456 1.734 ( -6.339 -1.616 -0.880) 6.600 1.941 ( -0.217 -1.448 3.404) 3.705 2.144 ( 14.489 11.686 -3.700) 18.979 2.495 ( 0.024 -0.134 44.019) 44.019 2.724 ( 0.875 -0.321 -0.197) 0.952 2.938 ( -7.915 -7.563 -3.247) 11.418 3.310 ( 1.143 2.303 5.264) 5.858 3.505 ( -0.041 1.377 -5.322) 5.498 3.636 ( 1.906 0.443 -6.530) 6.817 5.034 ( 1.434 2.203 -3.915) 4.715 6.059 ( -0.122 1.149 -1.609) 1.981 6.175 ( 0.806 -0.294 -1.777) 1.974 6.506 ( -0.383 0.733 6.902) 6.952 6.598 ( 0.647 -0.503 7.847) 7.890 7.841 ( -1.274 1.799 7.435) 7.755 8.059 ( 2.055 1.286 5.435) 5.951 8.291 ( 1.895 -3.369 4.364) 5.829 9.183 ( -1.102 5.667 -14.681) 15.775 9.315 ( 0.624 0.171 10.854) 10.874 9.688 ( -0.440 -3.165 -11.960) 12.380 10.996 ( -2.625 3.211 12.047) 12.741 11.494 ( 5.734 -2.914 12.331) 13.908 13.691 ( -1.824 5.610 -7.090) 9.223 13.904 ( -0.046 0.237 8.565) 8.568 14.663 ( -1.163 -6.407 -23.214) 24.110 14.911 ( -0.299 -0.523 -3.920) 3.966 16.632 ( -1.463 -1.643 -2.110) 3.048 ======================= Grid point 195 (44/100) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -0.318 -0.355 3.210) 3.245 1.047 ( 0.290 -1.081 2.199) 2.467 1.417 ( -8.285 6.308 0.093) 10.414 1.683 ( 3.807 1.261 2.483) 4.716 1.936 ( 0.762 -0.514 2.383) 2.555 2.422 ( 2.350 1.327 0.884) 2.840 2.518 ( 2.813 0.174 40.263) 40.361 2.714 ( -4.134 -3.931 -2.865) 6.384 2.742 ( 0.670 0.545 -0.849) 1.211 3.334 ( -0.588 1.232 5.024) 5.206 3.512 ( -0.823 1.162 -4.977) 5.177 3.657 ( 0.670 -0.878 -6.564) 6.656 5.059 ( -0.606 0.976 -3.981) 4.143 6.067 ( -0.316 1.045 -1.626) 1.958 6.183 ( 0.680 -0.856 -1.575) 1.917 6.509 ( -0.253 0.900 6.826) 6.890 6.597 ( 0.090 -0.848 7.990) 8.035 7.830 ( -2.144 2.222 7.505) 8.116 8.095 ( 1.276 -0.032 5.768) 5.908 8.283 ( 1.006 -3.954 4.019) 5.727 9.212 ( -1.805 4.623 -13.375) 14.266 9.344 ( 1.549 1.063 14.272) 14.395 9.657 ( 0.895 -3.169 -16.761) 17.082 10.978 ( -3.588 4.294 12.101) 13.332 11.512 ( 1.257 -5.578 12.739) 13.963 13.713 ( -3.131 6.954 -7.395) 10.623 13.871 ( -2.835 -0.302 9.999) 10.398 14.644 ( 5.383 -5.096 -23.708) 24.840 14.915 ( 1.192 -0.507 -4.850) 5.020 16.609 ( 0.227 -0.421 -2.303) 2.353 ======================= Grid point 197 (45/100) ======================= q-point: (-0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -1.484 -0.623 4.537) 4.814 1.077 ( 2.299 0.174 1.275) 2.635 1.247 ( -13.035 2.839 1.448) 13.418 1.814 ( 6.061 2.613 2.313) 6.994 1.953 ( 1.570 -0.727 0.114) 1.734 2.217 ( -16.001 -8.259 -1.699) 18.087 2.493 ( -0.514 -0.389 45.166) 45.170 2.715 ( 0.459 -0.960 -0.177) 1.079 2.896 ( 10.058 4.855 -4.417) 12.010 3.314 ( -2.446 0.074 5.446) 5.971 3.501 ( -1.287 0.750 -5.441) 5.641 3.641 ( -1.126 -1.459 -6.587) 6.840 5.033 ( -2.666 -0.116 -3.935) 4.754 6.067 ( -0.543 0.534 -1.403) 1.596 6.181 ( 0.067 -0.999 -1.801) 2.061 6.515 ( -0.120 0.691 6.597) 6.634 6.585 ( -0.411 -0.719 8.109) 8.151 7.815 ( -1.971 2.126 7.157) 7.722 8.102 ( -0.436 -1.117 8.703) 8.785 8.249 ( 0.014 -2.749 0.444) 2.785 9.216 ( -1.683 2.280 -13.004) 13.310 9.366 ( 0.043 -0.600 12.381) 12.395 9.668 ( 2.993 -1.105 -15.240) 15.570 10.961 ( -3.440 4.898 11.738) 13.176 11.437 ( -2.810 -5.335 13.455) 14.744 13.713 ( -4.578 5.977 -8.771) 11.559 13.826 ( -0.955 -0.925 8.521) 8.624 14.720 ( 6.498 -2.503 -20.525) 21.674 14.945 ( 3.278 -1.058 -4.955) 6.034 16.631 ( 2.150 0.456 -1.950) 2.939 ======================= Grid point 198 (46/100) ======================= q-point: (-0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -2.179 0.336 6.972) 7.313 0.996 ( -11.641 1.150 3.015) 12.080 1.168 ( 2.121 1.856 2.056) 3.489 1.780 ( -19.231 -7.192 2.134) 20.642 1.947 ( 3.515 0.271 1.507) 3.834 1.970 ( 1.679 -1.553 -2.569) 3.440 2.492 ( 0.338 0.428 42.230) 42.233 2.708 ( -0.261 -0.234 0.292) 0.457 3.094 ( 6.945 2.368 -3.896) 8.308 3.250 ( -4.101 -0.637 5.789) 7.123 3.486 ( -1.016 0.461 -5.865) 5.970 3.591 ( -2.628 -1.249 -6.571) 7.187 4.968 ( -3.824 -0.513 -3.807) 5.420 6.059 ( -0.582 -0.148 -1.114) 1.266 6.161 ( -1.220 -0.802 -2.270) 2.699 6.518 ( 0.025 -0.027 6.430) 6.430 6.570 ( -0.850 0.067 7.861) 7.907 7.806 ( -1.281 1.828 6.760) 7.119 8.035 ( -4.185 -2.953 9.135) 10.473 8.270 ( 3.595 1.232 -1.169) 3.976 9.196 ( -1.601 -0.687 -14.210) 14.316 9.337 ( -1.352 -1.974 4.454) 5.056 9.732 ( 4.184 0.331 -6.202) 7.488 10.957 ( -2.488 4.556 11.245) 12.385 11.321 ( -5.373 -1.998 13.716) 14.866 13.680 ( -3.151 1.758 -7.946) 8.727 13.810 ( -1.370 0.880 3.147) 3.543 14.796 ( 3.193 -0.549 -15.398) 15.735 15.024 ( 7.423 -1.942 -4.763) 9.031 16.693 ( 3.896 0.710 -1.160) 4.127 ======================= Grid point 203 (47/100) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 1.074 0.760 5.059) 5.227 1.081 ( -0.908 -2.078 1.017) 2.485 1.314 ( 8.944 10.293 2.557) 13.874 1.849 ( -4.681 -2.493 2.414) 5.827 1.906 ( -0.728 -1.134 -1.738) 2.199 2.097 ( 6.443 15.642 -1.080) 16.952 2.492 ( 0.117 -0.170 44.465) 44.465 2.707 ( 0.167 -0.436 0.170) 0.497 2.959 ( -4.020 -9.078 -4.241) 10.796 3.314 ( 1.514 2.818 5.835) 6.655 3.515 ( 1.005 1.395 -5.963) 6.206 3.618 ( 0.397 1.099 -6.373) 6.479 5.032 ( 1.664 2.809 -3.988) 5.154 6.072 ( 0.298 1.106 -1.433) 1.835 6.165 ( -0.200 -0.067 -1.917) 1.928 6.521 ( -0.041 0.664 6.886) 6.918 6.581 ( 0.420 -0.266 7.829) 7.844 7.858 ( 2.186 1.586 7.026) 7.527 8.061 ( -0.835 2.106 8.762) 9.050 8.234 ( 0.236 -2.477 0.762) 2.603 9.244 ( 1.801 4.030 -12.491) 13.248 9.328 ( -1.774 1.462 7.907) 8.235 9.663 ( -1.444 -4.075 -10.758) 11.594 11.048 ( 2.683 2.822 11.306) 11.957 11.379 ( 2.147 -0.186 13.349) 13.522 13.769 ( 0.692 5.777 -3.926) 7.019 13.862 ( 5.027 -0.038 1.432) 5.227 14.658 ( -6.842 -7.397 -20.016) 22.409 14.921 ( -1.818 -1.258 -3.399) 4.055 16.636 ( -1.299 -2.269 -1.951) 3.262 ======================= Grid point 204 (48/100) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 0.788 0.583 3.523) 3.656 1.040 ( -0.935 -1.672 1.833) 2.651 1.561 ( 5.389 10.559 1.481) 11.946 1.714 ( -8.238 -0.167 1.229) 8.331 1.892 ( 1.912 -3.535 0.156) 4.022 2.361 ( 7.201 8.624 -5.118) 12.346 2.492 ( 0.276 -0.146 47.168) 47.169 2.710 ( 1.013 -0.975 -0.318) 1.442 2.773 ( -6.067 -7.464 -2.765) 10.008 3.355 ( 0.230 1.712 5.850) 6.099 3.543 ( -0.300 2.186 -5.816) 6.220 3.628 ( 0.874 -1.142 -6.335) 6.496 5.076 ( 0.375 1.645 -4.144) 4.474 6.089 ( -0.248 1.664 -1.632) 2.344 6.158 ( 0.430 -1.308 -1.649) 2.148 6.528 ( -0.334 1.267 7.145) 7.265 6.581 ( 0.407 -1.089 7.731) 7.818 7.900 ( -1.094 3.747 7.802) 8.724 8.060 ( 1.025 -1.689 7.831) 8.076 8.222 ( 1.028 -2.523 1.713) 3.218 9.310 ( -2.319 2.414 4.359) 5.496 9.332 ( 1.889 4.988 -5.367) 7.567 9.597 ( 0.066 -5.475 -14.104) 15.130 11.101 ( -2.377 6.544 11.945) 13.826 11.393 ( 3.350 -6.261 12.719) 14.567 13.808 ( -0.598 3.017 5.747) 6.518 13.967 ( -0.942 8.114 -6.767) 10.608 14.480 ( 0.486 -11.112 -21.207) 23.947 14.901 ( -0.019 -0.433 -4.271) 4.293 16.603 ( -0.400 -0.977 -2.351) 2.577 ======================= Grid point 205 (49/100) ======================= q-point: (-0.56 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -1.233 -0.119 3.508) 3.721 1.040 ( 1.751 -0.013 1.820) 2.526 1.526 ( -12.899 3.370 0.226) 13.334 1.747 ( 5.093 4.467 3.792) 7.764 1.896 ( 2.450 -3.676 -1.574) 4.690 2.387 ( -9.255 -3.506 -4.330) 10.803 2.494 ( -0.245 -0.721 47.369) 47.375 2.689 ( 1.501 0.449 -0.892) 1.803 2.771 ( 7.208 1.455 -2.775) 7.860 3.355 ( -1.529 0.616 5.882) 6.109 3.542 ( -1.859 1.399 -5.831) 6.278 3.630 ( 0.677 -1.378 -6.350) 6.533 5.076 ( -1.638 0.513 -4.147) 4.488 6.091 ( -1.132 0.950 -1.586) 2.168 6.159 ( 1.016 -1.091 -1.661) 2.232 6.531 ( -0.707 0.850 7.052) 7.138 6.577 ( 0.436 -0.779 7.816) 7.867 7.892 ( -3.373 3.068 7.646) 8.902 8.072 ( 2.082 -2.182 8.888) 9.385 8.214 ( 0.735 -1.673 0.680) 1.950 9.292 ( -2.629 2.428 0.211) 3.584 9.371 ( -1.744 0.627 0.281) 1.874 9.586 ( 4.073 -2.454 -15.614) 16.322 11.097 ( -5.024 5.731 11.775) 14.026 11.382 ( 2.496 -5.411 12.981) 14.284 13.823 ( 0.024 0.762 9.648) 9.679 13.930 ( -10.383 6.876 -11.445) 16.914 14.503 ( 11.143 -6.876 -20.488) 24.314 14.904 ( 0.809 -0.440 -4.210) 4.310 16.603 ( 1.037 -0.137 -2.325) 2.550 ======================= Grid point 213 (50/100) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -0.399 -0.798 2.611) 2.759 1.015 ( 0.399 0.798 2.611) 2.759 1.683 ( -0.000 -0.000 5.483) 5.483 1.781 ( -3.025 -6.051 -2.043) 7.066 1.781 ( 3.025 6.051 -2.043) 7.066 2.462 ( -0.000 0.000 -3.636) 3.636 2.492 ( -0.000 -0.000 45.310) 45.310 2.688 ( -0.398 -0.796 -0.812) 1.204 2.688 ( 0.398 0.796 -0.812) 1.204 3.373 ( -0.000 -0.000 6.172) 6.172 3.591 ( -1.020 -2.039 -6.159) 6.568 3.591 ( 1.020 2.039 -6.159) 6.568 5.094 ( -0.000 -0.000 -4.258) 4.258 6.125 ( -0.785 -1.571 -1.638) 2.401 6.125 ( 0.785 1.571 -1.638) 2.401 6.555 ( -0.566 -1.131 7.464) 7.571 6.555 ( 0.566 1.131 7.464) 7.571 7.989 ( -2.032 -4.065 8.454) 9.598 7.989 ( 2.032 4.065 8.454) 9.598 8.198 ( -0.000 -0.000 0.590) 0.590 9.318 ( -0.000 -0.000 15.029) 15.029 9.470 ( -2.848 -5.697 -14.934) 16.235 9.470 ( 2.848 5.697 -14.934) 16.235 11.250 ( -3.265 -6.529 12.332) 14.331 11.250 ( 3.265 6.529 12.332) 14.331 13.826 ( -0.000 -0.000 11.302) 11.302 14.214 ( -6.225 -12.451 -16.862) 21.866 14.214 ( 6.225 12.451 -16.862) 21.866 14.896 ( -0.000 -0.000 -4.411) 4.411 16.593 ( -0.000 -0.000 -2.440) 2.440 ======================= Grid point 273 (51/100) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 -0.000 16.365) 16.365 0.805 ( 0.000 0.000 16.365) 16.365 1.309 ( 0.000 -0.000 4.509) 4.509 1.489 ( 0.000 0.000 5.407) 5.407 1.909 ( 0.000 -0.000 -7.517) 7.517 1.909 ( -0.000 -0.000 -7.517) 7.517 2.734 ( 0.000 0.000 0.988) 0.988 2.734 ( -0.000 0.000 0.988) 0.988 3.193 ( 0.000 -0.000 6.768) 6.768 3.350 ( 0.000 -0.000 -5.631) 5.631 3.350 ( 0.000 0.000 -5.631) 5.631 3.743 ( 0.000 -0.000 35.712) 35.712 4.743 ( 0.000 0.000 -4.167) 4.167 5.953 ( 0.000 0.000 -6.145) 6.145 5.953 ( 0.000 0.000 -6.145) 6.145 6.748 ( 0.000 -0.000 14.622) 14.622 6.748 ( 0.000 0.000 14.622) 14.622 7.926 ( 0.000 0.000 4.611) 4.611 7.926 ( -0.000 -0.000 4.611) 4.611 8.455 ( 0.000 0.000 -13.508) 13.508 8.833 ( -0.000 -0.000 -14.944) 14.944 8.833 ( 0.000 -0.000 -14.944) 14.944 10.156 ( 0.000 0.000 7.184) 7.184 11.188 ( 0.000 -0.000 10.983) 10.983 11.188 ( 0.000 0.000 10.983) 10.983 13.475 ( 0.000 -0.000 -8.370) 8.370 13.475 ( 0.000 0.000 -8.370) 8.370 14.686 ( 0.000 -0.000 -6.315) 6.315 15.438 ( 0.000 0.000 -1.789) 1.789 16.912 ( 0.000 -0.000 -0.830) 0.830 ======================= Grid point 274 (52/100) ======================= q-point: ( 0.11 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 6.028 3.480 14.961) 16.501 0.922 ( 8.677 5.010 10.629) 14.607 1.290 ( -0.497 -0.287 4.735) 4.769 1.462 ( -1.491 -0.861 5.604) 5.863 1.867 ( -2.138 -1.234 -7.282) 7.689 1.961 ( 2.355 1.360 -5.333) 5.986 2.728 ( -0.426 -0.246 0.917) 1.040 2.769 ( 2.575 1.487 0.692) 3.053 3.230 ( 2.787 1.609 6.592) 7.336 3.353 ( 0.207 0.119 -5.621) 5.626 3.369 ( 1.463 0.845 -5.844) 6.083 3.700 ( -3.377 -1.950 35.281) 35.496 4.769 ( 2.095 1.210 -4.195) 4.843 5.948 ( -0.202 -0.116 -6.133) 6.138 5.981 ( 1.832 1.058 -6.557) 6.890 6.745 ( -0.170 -0.098 14.777) 14.778 6.769 ( 1.477 0.853 14.423) 14.523 7.943 ( 1.789 1.033 3.617) 4.165 7.944 ( 0.671 0.388 4.684) 4.748 8.386 ( -3.452 -1.993 -9.312) 10.129 8.806 ( -0.854 -0.493 -14.823) 14.856 8.952 ( 6.561 3.788 -15.822) 17.542 10.089 ( -4.937 -2.850 9.059) 10.703 11.209 ( 0.643 0.371 10.748) 10.774 11.275 ( 7.647 4.415 10.055) 13.382 13.469 ( -0.242 -0.140 -8.434) 8.439 13.542 ( 5.076 2.931 -9.502) 11.165 14.674 ( -1.113 -0.643 -6.514) 6.640 15.327 ( -8.763 -5.059 -0.565) 10.134 16.855 ( -4.254 -2.456 -0.436) 4.931 ======================= Grid point 275 (53/100) ======================= q-point: ( 0.22 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 1.691 0.976 4.445) 4.855 1.075 ( 8.141 4.700 11.701) 15.009 1.277 ( -2.547 -1.471 2.113) 3.621 1.548 ( 11.021 6.363 6.147) 14.133 1.804 ( -3.070 -1.772 -5.999) 6.968 2.003 ( 0.961 0.555 -1.317) 1.722 2.721 ( -0.096 -0.056 0.666) 0.676 2.832 ( 2.082 1.202 -0.241) 2.416 3.301 ( 2.362 1.364 3.852) 4.720 3.369 ( 1.693 0.977 -3.114) 3.676 3.416 ( 2.330 1.345 -6.481) 7.018 3.599 ( -4.676 -2.699 35.686) 36.092 4.835 ( 3.178 1.835 -4.278) 5.637 5.945 ( -0.093 -0.054 -6.275) 6.276 6.027 ( 1.789 1.033 -6.859) 7.164 6.741 ( -0.144 -0.083 14.950) 14.951 6.809 ( 1.659 0.958 14.199) 14.328 7.956 ( 0.297 0.172 4.992) 5.004 7.992 ( 1.972 1.138 -0.494) 2.330 8.351 ( 0.813 0.469 -1.321) 1.620 8.795 ( 0.042 0.024 -14.919) 14.919 9.098 ( 5.435 3.138 -14.836) 16.109 9.956 ( -5.703 -3.293 11.385) 13.152 11.216 ( -0.104 -0.060 10.753) 10.754 11.498 ( 9.785 5.650 9.228) 14.589 13.464 ( -0.145 -0.084 -8.574) 8.575 13.700 ( 7.647 4.415 -11.177) 14.244 14.620 ( -3.916 -2.261 -6.513) 7.928 15.070 ( -11.050 -6.380 0.688) 12.778 16.737 ( -4.994 -2.884 -0.677) 5.807 ======================= Grid point 276 (54/100) ======================= q-point: ( 0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.014 0.008 3.726) 3.726 1.194 ( -3.568 -2.060 1.385) 4.346 1.267 ( 7.228 4.173 7.817) 11.435 1.724 ( -3.313 -1.913 -3.538) 5.211 1.882 ( 14.758 8.520 0.474) 17.047 2.009 ( -0.267 -0.154 1.609) 1.638 2.724 ( 0.256 0.148 0.215) 0.365 2.842 ( -1.608 -0.929 -1.463) 2.364 3.327 ( 0.300 0.173 -2.514) 2.538 3.435 ( 2.957 1.707 3.130) 4.632 3.470 ( 1.497 0.864 -2.222) 2.816 3.498 ( -2.834 -1.636 33.628) 33.786 4.909 ( 2.733 1.578 -4.395) 5.410 5.945 ( 0.105 0.060 -6.507) 6.508 6.063 ( 1.183 0.683 -6.778) 6.914 6.738 ( -0.053 -0.030 15.058) 15.058 6.841 ( 0.940 0.543 14.130) 14.172 7.956 ( -0.285 -0.165 5.400) 5.410 8.033 ( 1.514 0.874 -4.536) 4.861 8.405 ( 2.779 1.604 4.800) 5.774 8.808 ( 0.984 0.568 -15.194) 15.236 9.214 ( 4.367 2.521 -13.336) 14.258 9.826 ( -4.955 -2.861 12.685) 13.915 11.205 ( -0.818 -0.472 10.999) 11.040 11.704 ( 6.780 3.914 9.941) 12.653 13.463 ( 0.019 0.011 -8.718) 8.718 13.896 ( 8.495 4.904 -11.157) 14.856 14.454 ( -9.763 -5.637 -4.590) 12.172 14.874 ( -4.628 -2.672 -2.208) 5.782 16.632 ( -3.570 -2.061 -1.669) 4.448 ======================= Grid point 277 (55/100) ======================= q-point: ( 0.44 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 0.016 0.009 3.167) 3.167 1.124 ( -2.010 -1.160 1.729) 2.894 1.372 ( 0.166 0.096 3.181) 3.187 1.685 ( 1.284 0.742 0.398) 1.535 1.998 ( -0.431 -0.249 2.349) 2.401 2.204 ( 10.940 6.316 -4.745) 13.494 2.729 ( 0.105 0.061 -0.143) 0.188 2.752 ( -5.388 -3.111 -0.527) 6.243 3.331 ( 0.097 0.056 -3.933) 3.935 3.435 ( -1.133 -0.654 40.667) 40.688 3.487 ( 1.156 0.667 4.520) 4.712 3.516 ( 0.999 0.577 -6.863) 6.959 4.956 ( 1.026 0.592 -4.484) 4.638 5.949 ( 0.255 0.147 -6.738) 6.744 6.084 ( 0.531 0.307 -6.671) 6.700 6.739 ( 0.061 0.035 15.067) 15.067 6.854 ( 0.152 0.088 14.190) 14.191 7.943 ( -0.731 -0.422 5.664) 5.726 8.067 ( 1.279 0.738 -6.137) 6.312 8.447 ( 0.191 0.110 7.000) 7.003 8.839 ( 1.441 0.832 -15.479) 15.568 9.309 ( 3.188 1.840 -14.267) 14.734 9.727 ( -2.956 -1.707 15.023) 15.406 11.180 ( -1.159 -0.669 11.382) 11.460 11.805 ( 1.511 0.872 11.127) 11.263 13.465 ( 0.190 0.110 -8.801) 8.803 14.101 ( 8.237 4.756 -4.675) 10.599 14.207 ( -9.449 -5.455 -9.475) 14.451 14.821 ( -0.441 -0.255 -4.756) 4.783 16.573 ( -1.232 -0.711 -2.351) 2.748 ======================= Grid point 278 (56/100) ======================= q-point: (-0.44 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.629 -0.363 3.053) 3.138 1.111 ( 0.949 0.548 1.972) 2.256 1.285 ( -6.080 -3.510 2.919) 7.603 1.772 ( 4.646 2.683 0.556) 5.394 1.991 ( -0.149 -0.086 1.794) 1.802 2.300 ( -5.507 -3.180 -4.614) 7.857 2.683 ( 2.214 1.278 -0.697) 2.649 2.727 ( -0.293 -0.169 -0.145) 0.368 3.333 ( 0.106 0.061 -4.133) 4.134 3.436 ( 1.157 0.668 41.399) 41.421 3.485 ( -1.303 -0.753 4.744) 4.977 3.519 ( -0.805 -0.465 -7.217) 7.276 4.955 ( -1.108 -0.640 -4.484) 4.662 5.955 ( 0.232 0.134 -6.860) 6.865 6.087 ( -0.270 -0.156 -6.724) 6.731 6.741 ( 0.147 0.085 14.982) 14.983 6.850 ( -0.516 -0.298 14.334) 14.347 7.924 ( -0.765 -0.442 5.637) 5.706 8.096 ( 1.177 0.680 -7.076) 7.205 8.404 ( -3.677 -2.123 7.750) 8.837 8.871 ( 1.153 0.666 -15.627) 15.684 9.334 ( -1.719 -0.993 -16.380) 16.500 9.715 ( 2.444 1.411 16.770) 17.005 11.154 ( -0.944 -0.545 11.723) 11.774 11.779 ( -3.445 -1.989 12.114) 12.750 13.471 ( 0.278 0.161 -8.789) 8.795 13.993 ( -7.553 -4.361 -3.002) 9.223 14.315 ( 8.545 4.934 -11.334) 15.028 14.840 ( 1.991 1.150 -5.009) 5.511 16.575 ( 1.372 0.792 -2.287) 2.782 ======================= Grid point 279 (57/100) ======================= q-point: (-0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.393 0.227 4.291) 4.315 1.119 ( -7.301 -4.215 6.133) 10.425 1.159 ( 2.878 1.662 1.398) 3.605 1.872 ( 3.302 1.907 -2.115) 4.361 1.982 ( -1.292 -0.746 0.369) 1.537 2.026 ( -14.305 -8.259 1.676) 16.603 2.718 ( -0.334 -0.193 0.274) 0.473 2.775 ( 3.147 1.817 -3.079) 4.763 3.334 ( -0.123 -0.071 -3.181) 3.185 3.429 ( -3.145 -1.816 3.854) 5.296 3.480 ( -1.984 -1.146 -6.080) 6.497 3.494 ( 3.330 1.922 38.392) 38.584 4.907 ( -2.729 -1.575 -4.394) 5.407 5.959 ( 0.090 0.052 -6.800) 6.801 6.069 ( -1.287 -0.743 -6.877) 7.035 6.745 ( 0.166 0.096 14.829) 14.830 6.830 ( -1.128 -0.651 14.487) 14.545 7.910 ( -0.425 -0.245 5.373) 5.395 8.128 ( 1.490 0.860 -9.042) 9.205 8.286 ( -5.515 -3.184 8.931) 10.969 8.889 ( 0.328 0.189 -15.598) 15.602 9.238 ( -5.625 -3.247 -15.277) 16.601 9.823 ( 5.713 3.298 13.663) 15.172 11.138 ( -0.272 -0.157 11.851) 11.855 11.657 ( -6.375 -3.681 12.314) 14.346 13.477 ( 0.222 0.128 -8.689) 8.693 13.827 ( -6.588 -3.804 -7.338) 10.570 14.503 ( 6.747 3.895 -8.251) 11.348 14.927 ( 5.617 3.243 -3.414) 7.330 16.636 ( 3.630 2.096 -1.548) 4.468 ======================= Grid point 280 (58/100) ======================= q-point: (-0.22 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -6.416 -3.704 10.323) 12.707 1.073 ( 0.365 0.211 5.959) 5.973 1.235 ( 2.819 1.627 1.854) 3.746 1.654 ( -13.983 -8.073 6.829) 17.530 1.925 ( 1.179 0.681 -4.830) 5.018 1.956 ( -1.745 -1.008 -3.075) 3.677 2.715 ( 0.180 0.104 0.829) 0.855 2.803 ( -0.606 -0.350 -0.996) 1.218 3.309 ( -2.741 -1.583 4.347) 5.377 3.363 ( -1.365 -0.788 -3.555) 3.888 3.421 ( -2.504 -1.446 -6.530) 7.142 3.598 ( 4.752 2.744 36.240) 36.653 4.834 ( -3.126 -1.805 -4.278) 5.598 5.960 ( -0.046 -0.026 -6.580) 6.580 6.027 ( -2.147 -1.240 -6.865) 7.299 6.748 ( 0.109 0.063 14.665) 14.665 6.797 ( -1.520 -0.877 14.588) 14.693 7.905 ( 0.055 0.032 5.031) 5.031 8.101 ( -4.982 -2.876 -0.465) 5.771 8.236 ( 3.171 1.831 -1.550) 3.976 8.886 ( -0.583 -0.337 -15.427) 15.442 9.084 ( -6.990 -4.036 -15.597) 17.562 9.965 ( 5.881 3.395 11.111) 13.021 11.142 ( 0.516 0.298 11.702) 11.717 11.486 ( -7.625 -4.402 11.318) 14.339 13.481 ( 0.051 0.029 -8.542) 8.542 13.670 ( -6.472 -3.736 -9.710) 12.253 14.623 ( 3.278 1.892 -7.122) 8.065 15.113 ( 9.428 5.443 -1.102) 10.942 16.741 ( 4.908 2.834 -0.625) 5.702 ======================= Grid point 281 (59/100) ======================= q-point: (-0.11 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -3.357 -1.938 14.416) 14.928 0.976 ( -9.204 -5.314 11.408) 15.591 1.278 ( 1.753 1.012 4.337) 4.786 1.478 ( -0.671 -0.387 6.045) 6.095 1.912 ( -1.480 -0.855 -6.115) 6.350 1.932 ( -0.467 -0.270 -6.713) 6.735 2.726 ( 0.558 0.322 1.062) 1.242 2.765 ( -2.017 -1.164 0.540) 2.391 3.230 ( -2.892 -1.670 6.629) 7.423 3.351 ( -0.114 -0.066 -5.630) 5.632 3.370 ( -1.579 -0.912 -5.882) 6.159 3.700 ( 3.382 1.953 35.368) 35.583 4.769 ( -2.070 -1.195 -4.196) 4.829 5.958 ( -0.140 -0.081 -6.318) 6.320 5.975 ( -1.832 -1.058 -6.445) 6.784 6.750 ( -0.002 -0.001 14.576) 14.576 6.763 ( -1.178 -0.680 14.650) 14.713 7.912 ( 0.472 0.273 4.749) 4.781 7.983 ( -3.955 -2.283 3.947) 6.036 8.359 ( 6.055 3.496 -9.609) 11.884 8.864 ( -1.200 -0.693 -15.182) 15.245 8.916 ( -6.481 -3.742 -15.851) 17.529 10.094 ( 4.531 2.616 8.785) 10.225 11.161 ( 1.046 0.604 11.357) 11.421 11.302 ( -7.190 -4.151 10.374) 13.287 13.480 ( -0.133 -0.077 -8.414) 8.416 13.531 ( -4.569 -2.638 -9.341) 10.728 14.673 ( 1.147 0.662 -6.543) 6.675 15.335 ( 7.857 4.536 -0.951) 9.122 16.856 ( 4.140 2.390 -0.441) 4.800 ======================= Grid point 283 (60/100) ======================= q-point: ( 0.11 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 7.604 4.917 10.701) 14.019 1.067 ( 0.880 2.915 7.133) 7.756 1.269 ( 0.634 -2.212 2.748) 3.585 1.529 ( 1.841 10.298 6.979) 12.576 1.874 ( -3.921 1.486 -6.032) 7.346 1.976 ( 1.987 -0.112 -2.965) 3.571 2.721 ( 0.035 -0.330 0.937) 0.994 2.806 ( 1.831 1.508 -0.279) 2.388 3.289 ( 1.905 3.704 6.199) 7.468 3.357 ( 0.402 0.321 -5.720) 5.743 3.403 ( 1.182 2.386 -5.937) 6.506 3.628 ( -2.635 -4.607 35.515) 35.909 4.815 ( 1.790 3.024 -4.256) 5.519 5.954 ( -0.451 0.430 -6.353) 6.383 6.012 ( 1.209 1.830 -6.820) 7.164 6.747 ( -0.260 0.196 14.783) 14.787 6.791 ( 1.272 1.237 14.413) 14.521 7.923 ( 1.575 -0.479 4.350) 4.651 8.030 ( -0.806 5.163 1.921) 5.567 8.301 ( 1.459 -4.725 -4.199) 6.488 8.845 ( -2.401 2.960 -14.996) 15.473 9.049 ( 4.362 5.478 -15.524) 17.030 9.997 ( -3.681 -5.552 10.727) 12.627 11.191 ( 3.078 -0.808 10.913) 11.367 11.425 ( 4.278 7.856 10.344) 13.676 13.481 ( -0.237 1.015 -8.657) 8.719 13.634 ( 4.428 5.604 -10.279) 12.517 14.642 ( -1.567 -2.676 -6.776) 7.452 15.158 ( -7.278 -9.921 -0.043) 12.305 16.772 ( -3.033 -4.971 -0.479) 5.843 ======================= Grid point 284 (61/100) ======================= q-point: ( 0.22 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.291 0.088 3.779) 3.792 1.148 ( 3.867 0.039 5.757) 6.936 1.260 ( 2.440 2.763 4.666) 5.946 1.742 ( 4.178 8.166 -0.095) 9.173 1.828 ( -0.664 6.251 -1.485) 6.459 1.993 ( 1.016 -1.415 0.564) 1.831 2.720 ( 0.143 -0.086 0.608) 0.630 2.838 ( 0.696 -0.932 -1.609) 1.985 3.343 ( -0.319 2.575 -0.236) 2.605 3.390 ( 3.123 0.897 -0.448) 3.280 3.455 ( 1.571 2.112 -4.719) 5.403 3.530 ( -3.004 -3.426 36.699) 36.981 4.886 ( 2.361 2.867 -4.380) 5.743 5.953 ( -0.340 0.738 -6.473) 6.524 6.048 ( 1.106 0.794 -6.859) 6.993 6.746 ( -0.287 0.513 14.954) 14.966 6.824 ( 1.251 0.430 14.243) 14.304 7.951 ( 1.437 0.375 4.050) 4.313 8.053 ( -1.473 3.450 -2.304) 4.402 8.321 ( 4.386 -2.708 2.594) 5.770 8.852 ( -1.236 4.755 -14.562) 15.369 9.167 ( 3.742 3.278 -14.003) 14.860 9.870 ( -4.145 -4.827 12.319) 13.865 11.226 ( 0.300 1.348 10.804) 10.891 11.596 ( 7.299 3.204 10.422) 13.121 13.494 ( -0.681 2.940 -9.138) 9.624 13.792 ( 7.268 4.115 -10.790) 13.645 14.535 ( -6.046 -6.162 -5.640) 10.312 14.935 ( -6.471 -5.694 -1.012) 8.679 16.666 ( -3.282 -3.689 -1.290) 5.103 ======================= Grid point 285 (62/100) ======================= q-point: ( 0.33 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.113 0.034 3.419) 3.421 1.123 ( -0.932 -3.229 1.711) 3.772 1.411 ( 2.855 8.417 4.905) 10.151 1.706 ( -3.739 0.280 -1.828) 4.171 1.980 ( 1.212 -2.341 1.556) 3.061 2.088 ( 9.600 9.681 -1.840) 13.757 2.724 ( 0.395 -0.250 0.149) 0.490 2.794 ( -3.050 -3.612 -1.713) 5.028 3.352 ( -1.040 2.071 -3.306) 4.037 3.440 ( -0.227 -1.604 28.766) 28.812 3.467 ( 1.606 0.663 8.161) 8.344 3.507 ( 0.756 1.150 0.215) 1.392 4.948 ( 1.419 2.009 -4.520) 5.146 5.956 ( -0.281 1.024 -6.655) 6.739 6.069 ( 0.956 -0.221 -6.725) 6.796 6.747 ( -0.361 0.823 15.016) 15.043 6.843 ( 0.787 -0.387 14.221) 14.248 7.972 ( -0.750 1.977 5.390) 5.790 8.062 ( -0.040 1.557 -5.512) 5.728 8.370 ( 4.317 -4.199 5.141) 7.919 8.891 ( -1.391 6.567 -14.037) 15.559 9.258 ( 3.782 1.337 -13.416) 14.003 9.756 ( -3.263 -3.731 13.885) 14.743 11.231 ( -2.232 3.174 11.163) 11.818 11.725 ( 5.762 -1.893 10.964) 12.530 13.514 ( -1.774 4.952 -9.649) 10.990 13.976 ( 9.213 2.531 -10.308) 14.055 14.309 ( -9.353 -8.014 -3.557) 12.820 14.831 ( -1.704 -1.543 -4.051) 4.658 16.588 ( -1.876 -2.028 -2.179) 3.519 ======================= Grid point 286 (63/100) ======================= q-point: ( 0.44 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -0.418 -0.219 2.960) 2.997 1.089 ( 0.405 -1.331 2.052) 2.480 1.433 ( -8.122 4.931 1.531) 9.625 1.724 ( 3.877 2.906 1.723) 5.143 1.969 ( 0.886 -2.671 1.702) 3.289 2.301 ( 3.972 2.055 -6.408) 7.815 2.686 ( -2.904 -2.371 0.690) 3.812 2.728 ( 0.332 -0.043 -0.141) 0.363 3.353 ( -1.068 1.936 -3.260) 3.939 3.421 ( 0.323 -0.584 38.094) 38.100 3.502 ( -0.044 0.753 6.349) 6.393 3.516 ( 0.174 -0.766 -6.168) 6.218 4.972 ( -0.519 0.813 -4.582) 4.683 5.962 ( -0.317 1.025 -6.809) 6.893 6.078 ( 0.652 -0.870 -6.681) 6.769 6.749 ( -0.406 0.939 14.976) 15.011 6.846 ( 0.266 -0.834 14.309) 14.336 7.964 ( -2.435 2.299 5.681) 6.594 8.086 ( 0.996 1.134 -6.622) 6.792 8.374 ( 1.743 -5.904 6.150) 8.702 8.924 ( -2.516 6.083 -14.134) 15.592 9.318 ( 1.981 -1.173 -15.525) 15.695 9.694 ( 0.070 -1.221 16.595) 16.640 11.216 ( -3.467 4.114 11.483) 12.681 11.756 ( 1.794 -5.078 11.754) 12.929 13.527 ( -2.899 5.602 -10.001) 11.824 14.076 ( -7.641 -6.435 -3.124) 10.467 14.174 ( 10.395 1.592 -9.938) 14.469 14.817 ( 0.869 -0.261 -5.124) 5.203 16.560 ( 0.354 -0.486 -2.491) 2.563 ======================= Grid point 288 (64/100) ======================= q-point: (-0.44 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -0.258 0.167 3.691) 3.704 1.106 ( 1.923 -0.419 1.674) 2.584 1.297 ( -10.427 3.513 3.616) 11.582 1.833 ( 3.558 2.954 -0.371) 4.640 1.957 ( 1.239 -3.352 0.756) 3.653 2.189 ( -11.266 -6.368 -1.373) 13.014 2.704 ( 2.225 0.302 -0.294) 2.264 2.748 ( 1.910 2.198 -2.075) 3.576 3.354 ( -1.040 1.777 -3.450) 4.018 3.437 ( 1.187 -0.752 25.971) 26.009 3.475 ( -1.224 -0.529 16.786) 16.839 3.504 ( -1.273 -0.421 -4.939) 5.118 4.947 ( -2.499 -0.194 -4.519) 5.167 5.965 ( -0.367 0.617 -6.825) 6.862 6.073 ( -0.140 -1.070 -6.779) 6.864 6.751 ( -0.370 0.721 14.876) 14.898 6.836 ( -0.353 -0.821 14.437) 14.464 7.941 ( -2.248 1.698 5.104) 5.830 8.118 ( 0.968 1.403 -7.790) 7.974 8.312 ( -1.775 -5.334 7.938) 9.727 8.926 ( -2.682 3.369 -14.710) 15.327 9.283 ( -2.872 -3.375 -15.309) 15.938 9.746 ( 5.053 1.331 15.284) 16.152 11.196 ( -3.405 4.198 11.494) 12.701 11.694 ( -2.390 -5.120 12.322) 13.556 13.524 ( -3.098 4.087 -9.855) 11.109 13.901 ( -5.960 -4.143 -6.012) 9.425 14.378 ( 10.226 1.242 -7.861) 12.958 14.856 ( 3.673 0.215 -4.371) 5.713 16.590 ( 2.810 0.563 -2.101) 3.553 ======================= Grid point 289 (65/100) ======================= q-point: (-0.33 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -0.689 0.131 4.015) 4.076 1.092 ( -5.621 1.672 7.014) 9.142 1.212 ( -0.005 2.869 2.568) 3.850 1.829 ( -11.059 -6.788 1.688) 13.085 1.913 ( -3.132 -2.536 -2.235) 4.608 1.960 ( 0.586 0.238 0.187) 0.660 2.717 ( 0.050 0.135 0.766) 0.780 2.809 ( 0.937 1.536 -2.466) 3.052 3.349 ( -1.759 1.392 -0.771) 2.372 3.386 ( -2.679 -2.162 0.401) 3.465 3.459 ( -2.683 -0.671 -5.387) 6.056 3.528 ( 4.590 1.026 37.556) 37.849 4.885 ( -3.660 -0.520 -4.380) 5.731 5.962 ( -0.302 -0.048 -6.652) 6.659 6.050 ( -1.342 -0.786 -6.895) 7.069 6.750 ( -0.230 0.174 14.788) 14.791 6.817 ( -1.124 -0.298 14.479) 14.526 7.923 ( -1.318 1.293 4.610) 4.966 8.126 ( -1.303 -2.533 -6.494) 7.091 8.241 ( -1.159 1.138 6.249) 6.456 8.898 ( -2.069 -0.393 -15.037) 15.184 9.171 ( -5.642 -2.295 -14.800) 16.004 9.871 ( 6.694 1.141 12.548) 14.267 11.184 ( -2.329 3.647 11.228) 12.033 11.576 ( -5.969 -2.772 11.843) 13.549 13.504 ( -2.081 1.337 -9.229) 9.555 13.761 ( -6.461 -1.630 -9.028) 11.221 14.549 ( 7.090 0.699 -6.976) 9.971 14.966 ( 8.686 0.167 -1.920) 8.898 16.668 ( 4.882 0.789 -1.231) 5.096 ======================= Grid point 294 (66/100) ======================= q-point: ( 0.22 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.303 -0.136 3.687) 3.702 1.107 ( -0.678 -2.216 1.674) 2.859 1.384 ( 8.781 7.491 4.586) 12.420 1.823 ( -5.717 2.449 -3.547) 7.160 1.919 ( 0.911 -3.466 2.435) 4.332 2.084 ( 3.684 12.062 -0.393) 12.618 2.712 ( 0.101 -0.894 0.472) 1.016 2.788 ( -0.585 -3.621 -2.629) 4.513 3.393 ( 0.875 1.329 -6.048) 6.253 3.409 ( 0.580 1.094 11.142) 11.210 3.462 ( -0.902 -0.855 24.068) 24.100 3.506 ( 0.840 1.094 4.721) 4.918 4.945 ( 1.558 2.612 -4.566) 5.486 5.971 ( 0.201 0.920 -6.690) 6.756 6.057 ( -0.073 0.069 -6.794) 6.794 6.760 ( 0.213 0.745 14.867) 14.887 6.827 ( 0.266 -0.076 14.402) 14.404 7.976 ( 2.482 1.886 3.849) 4.953 8.114 ( -2.207 2.000 -5.769) 6.492 8.265 ( 1.775 -2.199 6.525) 7.110 8.961 ( 1.849 5.137 -13.902) 14.936 9.229 ( 0.660 2.604 -13.867) 14.125 9.764 ( -2.628 -5.046 14.028) 15.138 11.273 ( 3.009 2.962 10.945) 11.731 11.631 ( 1.299 0.460 11.894) 11.974 13.579 ( 2.203 4.899 -10.963) 12.209 13.866 ( 4.376 3.122 -8.812) 10.322 14.371 ( -7.293 -9.080 -4.314) 12.419 14.848 ( -2.538 -2.811 -3.756) 5.334 16.595 ( -1.732 -2.855 -2.062) 3.925 ======================= Grid point 295 (67/100) ======================= q-point: ( 0.33 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.169 -0.082 3.111) 3.117 1.077 ( -0.426 -1.120 1.947) 2.286 1.593 ( 2.678 8.607 1.942) 9.221 1.730 ( -4.898 1.757 0.182) 5.206 1.903 ( 1.957 -5.028 1.716) 5.661 2.257 ( 4.092 5.785 -5.410) 8.915 2.707 ( -0.095 -2.133 -0.487) 2.190 2.717 ( -1.899 -2.110 0.578) 2.896 3.397 ( -0.999 1.004 17.326) 17.384 3.419 ( -0.400 0.818 13.793) 13.823 3.480 ( 1.968 0.163 -1.846) 2.704 3.519 ( -0.226 0.045 5.904) 5.909 4.986 ( 0.379 1.451 -4.727) 4.959 5.984 ( -0.324 1.601 -6.748) 6.943 6.053 ( 0.510 -1.276 -6.716) 6.855 6.770 ( -0.342 1.374 14.850) 14.918 6.827 ( 0.450 -1.098 14.418) 14.467 8.038 ( -0.056 4.180 5.365) 6.801 8.092 ( -1.496 1.193 -6.239) 6.526 8.261 ( 2.650 -5.831 5.310) 8.320 9.042 ( -1.204 7.317 -13.370) 15.289 9.257 ( 2.118 -1.749 -14.218) 14.481 9.684 ( -1.214 -2.768 15.925) 16.209 11.335 ( -2.041 6.668 11.335) 13.308 11.638 ( 3.093 -6.078 11.709) 13.550 13.660 ( -1.918 8.831 -12.657) 15.552 13.988 ( 8.037 -2.158 -15.121) 17.260 14.143 ( -6.862 -6.858 4.493) 10.691 14.806 ( -0.361 -0.835 -5.093) 5.174 16.553 ( -0.515 -1.205 -2.592) 2.904 ======================= Grid point 296 (68/100) ======================= q-point: (-0.56 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -0.235 0.078 3.188) 3.198 1.077 ( 0.890 -0.159 1.906) 2.109 1.541 ( -10.897 4.723 1.422) 11.961 1.803 ( 4.216 4.377 1.280) 6.210 1.879 ( 1.872 -6.028 0.989) 6.389 2.284 ( -4.511 -2.499 -5.614) 7.623 2.676 ( 1.070 1.161 0.445) 1.640 2.727 ( 1.849 -0.154 -0.148) 1.861 3.397 ( -0.442 1.429 17.065) 17.131 3.417 ( -0.528 0.620 13.494) 13.518 3.485 ( -0.830 -1.872 -1.306) 2.429 3.516 ( -0.042 0.490 6.001) 6.022 4.986 ( -1.477 0.414 -4.726) 4.969 5.986 ( -1.046 0.990 -6.786) 6.937 6.053 ( 0.926 -1.134 -6.716) 6.874 6.772 ( -0.906 0.946 14.806) 14.864 6.825 ( 0.564 -0.874 14.476) 14.513 8.022 ( -4.093 2.553 4.185) 6.386 8.117 ( 0.953 1.608 -6.495) 6.758 8.247 ( 2.430 -5.016 6.842) 8.825 9.044 ( -5.254 4.407 -13.477) 15.121 9.265 ( 1.162 -3.148 -14.857) 15.232 9.681 ( 2.695 -0.105 16.424) 16.644 11.330 ( -5.418 5.469 11.304) 13.676 11.632 ( 3.071 -5.336 12.007) 13.494 13.667 ( -6.405 6.128 -13.215) 15.913 13.946 ( -3.443 -4.766 -9.576) 11.237 14.181 ( 10.535 -0.915 -0.563) 10.590 14.810 ( 1.333 -0.339 -5.106) 5.288 16.553 ( 1.345 -0.181 -2.577) 2.913 ======================= Grid point 304 (69/100) ======================= q-point: ( 0.33 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -0.080 -0.161 2.561) 2.567 1.068 ( 0.080 0.161 2.561) 2.567 1.750 ( -2.519 -5.038 -1.045) 5.729 1.750 ( 2.519 5.038 -1.045) 5.729 1.788 ( -0.000 0.000 5.469) 5.469 2.312 ( -0.000 -0.000 -7.644) 7.644 2.689 ( -0.550 -1.100 0.975) 1.570 2.689 ( 0.550 1.100 0.975) 1.570 3.396 ( -0.000 -0.000 37.180) 37.180 3.461 ( -0.869 -1.738 -6.686) 6.963 3.461 ( 0.869 1.738 -6.686) 6.963 3.518 ( -0.000 -0.000 11.728) 11.728 5.002 ( -0.000 -0.000 -4.833) 4.833 6.020 ( -0.779 -1.559 -6.739) 6.961 6.020 ( 0.779 1.559 -6.739) 6.961 6.800 ( -0.624 -1.247 14.634) 14.700 6.800 ( 0.624 1.247 14.634) 14.700 8.105 ( 0.000 -0.000 -8.610) 8.610 8.141 ( -2.319 -4.637 6.497) 8.312 8.141 ( 2.319 4.637 6.497) 8.312 9.179 ( -2.492 -4.984 -13.923) 14.996 9.179 ( 2.492 4.984 -13.923) 14.996 9.654 ( -0.000 -0.000 16.816) 16.816 11.491 ( -3.448 -6.896 11.606) 13.933 11.491 ( 3.448 6.896 11.606) 13.933 13.858 ( -4.044 -8.088 -18.145) 20.273 13.858 ( 4.044 8.088 -18.145) 20.273 14.073 ( 0.000 -0.000 13.053) 13.053 14.797 ( -0.000 -0.000 -5.400) 5.400 16.540 ( -0.000 -0.000 -2.751) 2.751 ======================= Grid point 364 (70/100) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 0.000 0.000 15.496) 15.496 1.126 ( -0.000 -0.000 15.496) 15.496 1.373 ( 0.000 -0.000 2.143) 2.143 1.570 ( 0.000 0.000 2.732) 2.732 1.733 ( 0.000 0.000 -10.122) 10.122 1.733 ( 0.000 0.000 -10.122) 10.122 2.756 ( 0.000 0.000 1.042) 1.042 2.756 ( 0.000 0.000 1.042) 1.042 3.255 ( 0.000 0.000 -3.671) 3.671 3.255 ( 0.000 0.000 -3.671) 3.671 3.309 ( 0.000 -0.000 4.548) 4.548 4.327 ( 0.000 0.000 21.704) 21.704 4.669 ( 0.000 0.000 -2.979) 2.979 5.845 ( 0.000 0.000 -4.177) 4.177 5.845 ( 0.000 0.000 -4.177) 4.177 7.032 ( 0.000 -0.000 12.538) 12.538 7.032 ( 0.000 -0.000 12.538) 12.538 7.980 ( 0.000 -0.000 0.680) 0.680 7.980 ( -0.000 -0.000 0.680) 0.680 8.224 ( 0.000 0.000 -9.083) 9.083 8.575 ( 0.000 -0.000 -10.086) 10.086 8.575 ( 0.000 0.000 -10.086) 10.086 10.269 ( 0.000 0.000 4.020) 4.020 11.371 ( 0.000 -0.000 7.014) 7.014 11.371 ( 0.000 -0.000 7.014) 7.014 13.328 ( 0.000 0.000 -5.877) 5.877 13.328 ( 0.000 0.000 -5.877) 5.877 14.584 ( 0.000 -0.000 -3.744) 3.744 15.401 ( 0.000 0.000 -1.610) 1.610 16.900 ( 0.000 -0.000 -0.340) 0.340 ======================= Grid point 365 (71/100) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 1.372 0.792 10.719) 10.836 1.197 ( 4.111 2.374 14.261) 15.031 1.355 ( -0.831 -0.480 1.924) 2.150 1.554 ( 0.287 0.166 3.824) 3.839 1.699 ( -1.304 -0.753 -9.389) 9.509 1.836 ( 5.753 3.322 -7.183) 9.784 2.748 ( -0.525 -0.303 0.989) 1.160 2.772 ( 1.180 0.681 0.136) 1.370 3.255 ( -0.052 -0.030 -3.638) 3.639 3.270 ( 1.135 0.655 -3.807) 4.026 3.346 ( 2.893 1.670 4.442) 5.558 4.292 ( -2.675 -1.545 22.325) 22.538 4.695 ( 2.047 1.182 -3.006) 3.824 5.841 ( -0.198 -0.114 -4.083) 4.090 5.867 ( 1.558 0.899 -4.398) 4.751 7.030 ( -0.090 -0.052 12.586) 12.586 7.044 ( 0.922 0.532 11.988) 12.035 7.946 ( -2.054 -1.186 -3.209) 3.991 7.996 ( 0.806 0.466 0.473) 1.044 8.265 ( 3.717 2.146 -2.163) 4.807 8.554 ( -0.728 -0.420 -9.467) 9.504 8.663 ( 5.539 3.198 -12.390) 13.944 10.229 ( -3.078 -1.777 4.871) 6.029 11.385 ( 0.413 0.238 6.427) 6.444 11.451 ( 6.856 3.958 7.137) 10.659 13.322 ( -0.280 -0.161 -5.778) 5.787 13.370 ( 3.171 1.831 -7.094) 7.984 14.573 ( -0.916 -0.529 -3.543) 3.697 15.310 ( -7.287 -4.207 -0.875) 8.460 16.849 ( -4.034 -2.329 -0.177) 4.661 ======================= Grid point 366 (72/100) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -0.819 -0.473 4.030) 4.140 1.301 ( -3.789 -2.188 0.160) 4.378 1.311 ( 5.076 2.931 11.070) 12.526 1.670 ( -1.104 -0.638 -7.085) 7.199 1.670 ( 8.889 5.132 6.107) 11.944 1.965 ( 4.502 2.599 -2.560) 5.795 2.737 ( -0.383 -0.221 0.792) 0.908 2.801 ( 0.935 0.540 -1.630) 1.955 3.253 ( -0.180 -0.104 -3.598) 3.604 3.305 ( 1.639 0.946 -4.313) 4.710 3.434 ( 4.107 2.371 4.284) 6.391 4.216 ( -3.264 -1.885 23.662) 23.960 4.759 ( 3.089 1.783 -3.088) 4.718 5.837 ( -0.181 -0.105 -4.073) 4.079 5.910 ( 1.828 1.055 -4.444) 4.920 7.028 ( -0.114 -0.066 12.561) 12.562 7.070 ( 1.066 0.615 10.865) 10.935 7.904 ( -1.082 -0.625 -6.239) 6.363 8.016 ( 0.752 0.434 0.825) 1.198 8.389 ( 6.049 3.492 4.306) 8.205 8.542 ( -0.220 -0.127 -9.461) 9.464 8.807 ( 6.062 3.500 -13.580) 15.278 10.139 ( -4.105 -2.370 6.504) 8.048 11.390 ( -0.036 -0.021 6.207) 6.207 11.662 ( 9.776 5.644 6.829) 13.194 13.316 ( -0.254 -0.146 -5.806) 5.814 13.471 ( 4.963 2.866 -10.088) 11.602 14.538 ( -2.082 -1.202 -2.396) 3.394 15.083 ( -10.743 -6.202 0.532) 12.416 16.728 ( -5.517 -3.185 -0.272) 6.377 ======================= Grid point 367 (73/100) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -0.396 -0.229 2.223) 2.270 1.208 ( -3.483 -2.011 -0.005) 4.022 1.415 ( 2.887 1.667 5.581) 6.501 1.656 ( 0.371 0.214 -2.291) 2.331 1.908 ( 9.772 5.642 1.923) 11.447 2.041 ( 1.962 1.133 1.548) 2.743 2.731 ( -0.084 -0.049 0.458) 0.468 2.806 ( -0.668 -0.386 -1.587) 1.764 3.248 ( -0.213 -0.123 -3.664) 3.673 3.343 ( 1.508 0.871 -5.239) 5.521 3.528 ( 3.397 1.961 4.252) 5.785 4.149 ( -2.151 -1.242 24.824) 24.948 4.831 ( 2.644 1.527 -3.189) 4.415 5.834 ( -0.048 -0.028 -4.159) 4.159 5.949 ( 1.323 0.764 -4.271) 4.536 7.025 ( -0.081 -0.047 12.466) 12.466 7.090 ( 0.602 0.348 9.897) 9.921 7.896 ( 0.315 0.182 -7.175) 7.184 8.029 ( 0.257 0.148 1.703) 1.728 8.526 ( 4.838 2.793 6.918) 8.892 8.545 ( 0.476 0.275 -10.188) 10.203 8.941 ( 4.908 2.834 -13.106) 14.279 10.044 ( -3.575 -2.064 7.993) 8.996 11.383 ( -0.479 -0.277 6.459) 6.482 11.879 ( 7.634 4.407 7.308) 11.450 13.311 ( -0.109 -0.063 -5.949) 5.951 13.594 ( 4.998 2.886 -14.407) 15.520 14.466 ( -3.990 -2.304 2.051) 5.043 14.847 ( -7.775 -4.489 -0.408) 8.987 16.606 ( -4.312 -2.490 -0.922) 5.064 ======================= Grid point 368 (74/100) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -0.288 -0.166 1.950) 1.979 1.147 ( -1.425 -0.823 0.515) 1.725 1.426 ( -1.747 -1.009 1.661) 2.613 1.700 ( 2.970 1.715 1.310) 3.671 2.041 ( 0.313 0.181 1.897) 1.931 2.134 ( 6.304 3.640 -2.243) 7.617 2.730 ( -0.037 -0.021 0.212) 0.216 2.766 ( -2.491 -1.438 1.466) 3.229 3.244 ( -0.081 -0.047 -3.768) 3.769 3.372 ( 0.793 0.458 -6.068) 6.136 3.586 ( 1.309 0.756 4.283) 4.542 4.115 ( -0.646 -0.373 25.372) 25.383 4.876 ( 0.997 0.576 -3.244) 3.442 5.834 ( 0.097 0.056 -4.321) 4.323 5.971 ( 0.542 0.313 -4.187) 4.234 7.024 ( 0.002 0.001 12.353) 12.353 7.099 ( 0.100 0.058 9.446) 9.446 7.910 ( 0.658 0.380 -7.741) 7.779 8.027 ( -0.448 -0.259 2.604) 2.655 8.564 ( 1.005 0.580 -11.217) 11.277 8.599 ( 0.970 0.560 7.988) 8.066 9.033 ( 2.435 1.406 -12.685) 12.992 9.979 ( -1.562 -0.902 9.143) 9.319 11.368 ( -0.700 -0.404 7.075) 7.121 12.004 ( 2.450 1.414 8.395) 8.859 13.311 ( 0.100 0.057 -6.143) 6.144 13.688 ( 2.173 1.254 -18.608) 18.777 14.372 ( -2.712 -1.566 8.559) 9.114 14.735 ( -1.795 -1.037 -3.737) 4.274 16.533 ( -1.539 -0.889 -1.523) 2.341 ======================= Grid point 369 (75/100) ======================= q-point: (-0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -0.076 -0.044 2.088) 2.090 1.141 ( 0.707 0.408 0.974) 1.271 1.356 ( -3.666 -2.116 3.907) 5.760 1.769 ( 2.381 1.375 -0.932) 2.903 2.024 ( -1.348 -0.778 1.590) 2.225 2.208 ( -1.362 -0.787 -4.462) 4.731 2.717 ( -0.652 -0.377 3.372) 3.455 2.729 ( -0.094 -0.055 0.277) 0.297 3.244 ( 0.121 0.070 -3.812) 3.814 3.377 ( -0.459 -0.265 -6.078) 6.101 3.586 ( -1.293 -0.747 4.303) 4.555 4.117 ( 0.758 0.438 25.352) 25.367 4.875 ( -1.058 -0.611 -3.215) 3.439 5.838 ( 0.154 0.089 -4.485) 4.489 5.973 ( -0.390 -0.225 -4.286) 4.310 7.026 ( 0.085 0.049 12.287) 12.288 7.096 ( -0.314 -0.181 9.520) 9.527 7.923 ( 0.418 0.241 -8.373) 8.387 8.010 ( -0.869 -0.502 2.953) 3.118 8.571 ( -3.112 -1.797 8.732) 9.443 8.589 ( 0.981 0.567 -11.931) 11.984 9.043 ( -1.771 -1.022 -12.782) 12.945 9.978 ( 1.561 0.901 9.236) 9.410 11.352 ( -0.582 -0.336 7.769) 7.798 11.994 ( -3.129 -1.806 9.031) 9.726 13.315 ( 0.265 0.153 -6.299) 6.306 13.680 ( -2.665 -1.538 -17.477) 17.746 14.375 ( 2.797 1.615 7.326) 8.006 14.748 ( 2.844 1.642 -4.088) 5.244 16.535 ( 1.681 0.970 -1.579) 2.502 ======================= Grid point 370 (76/100) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 1.375 0.794 2.775) 3.197 1.180 ( 2.597 1.499 0.733) 3.087 1.263 ( -3.962 -2.288 7.904) 9.133 1.806 ( 0.613 0.354 -4.577) 4.632 1.975 ( -2.908 -1.679 -0.916) 3.480 2.061 ( -9.928 -5.732 1.203) 11.527 2.728 ( 0.083 0.048 0.620) 0.627 2.740 ( 1.834 1.059 0.268) 2.135 3.249 ( 0.209 0.121 -3.766) 3.773 3.352 ( -1.548 -0.894 -5.322) 5.615 3.528 ( -3.399 -1.962 4.307) 5.826 4.152 ( 2.169 1.252 24.781) 24.908 4.829 ( -2.642 -1.525 -3.133) 4.373 5.841 ( 0.146 0.084 -4.548) 4.551 5.952 ( -1.386 -0.800 -4.434) 4.714 7.028 ( 0.115 0.066 12.297) 12.298 7.084 ( -0.698 -0.403 10.095) 10.127 7.933 ( 0.501 0.289 -9.090) 9.108 7.989 ( -0.789 -0.456 2.656) 2.808 8.464 ( -5.416 -3.127 8.989) 10.950 8.607 ( 0.438 0.253 -12.068) 12.078 8.951 ( -5.575 -3.219 -12.879) 14.398 10.046 ( 3.721 2.148 7.943) 9.030 11.343 ( -0.188 -0.108 8.206) 8.209 11.867 ( -7.087 -4.092 8.403) 11.729 13.323 ( 0.296 0.171 -6.340) 6.349 13.583 ( -4.961 -2.864 -13.096) 14.294 14.464 ( 3.733 2.155 1.251) 4.488 14.876 ( 7.772 4.487 -1.772) 9.147 16.610 ( 4.344 2.508 -1.058) 5.127 ======================= Grid point 371 (77/100) ======================= q-point: (-0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -3.139 -1.812 11.789) 12.334 1.177 ( 2.558 1.477 4.105) 5.057 1.260 ( 3.643 2.103 0.734) 4.270 1.784 ( -11.717 -6.765 5.834) 14.733 1.801 ( -0.881 -0.509 -7.680) 7.748 1.887 ( -4.507 -2.602 -3.829) 6.461 2.734 ( 0.472 0.273 0.950) 1.095 2.773 ( 0.565 0.326 -0.832) 1.057 3.253 ( 0.146 0.085 -3.690) 3.694 3.309 ( -1.834 -1.059 -4.404) 4.887 3.434 ( -4.119 -2.378 4.350) 6.445 4.218 ( 3.190 1.842 23.626) 23.911 4.758 ( -3.051 -1.761 -3.055) 4.663 5.844 ( 0.108 0.062 -4.476) 4.478 5.910 ( -2.022 -1.168 -4.432) 5.009 7.031 ( 0.087 0.050 12.362) 12.362 7.064 ( -0.950 -0.548 11.101) 11.155 7.951 ( 1.035 0.598 -9.025) 9.104 7.975 ( -0.374 -0.216 1.985) 2.032 8.333 ( -4.994 -2.883 7.122) 9.164 8.609 ( -0.259 -0.150 -11.681) 11.685 8.794 ( -7.115 -4.108 -12.819) 15.226 10.142 ( 4.086 2.359 6.257) 7.837 11.344 ( 0.286 0.165 8.177) 8.183 11.672 ( -8.755 -5.055 6.954) 12.271 13.328 ( 0.180 0.104 -6.245) 6.249 13.460 ( -4.906 -2.832 -9.470) 11.035 14.535 ( 2.198 1.269 -2.391) 3.487 15.099 ( 9.997 5.772 -0.483) 11.554 16.731 ( 5.422 3.130 -0.395) 6.273 ======================= Grid point 372 (78/100) ======================= q-point: (-0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -1.160 -0.670 14.582) 14.643 1.202 ( -2.142 -1.237 10.382) 10.673 1.334 ( 2.620 1.513 1.296) 3.291 1.582 ( -3.424 -1.977 4.671) 6.119 1.770 ( -1.546 -0.892 -9.560) 9.725 1.776 ( -4.111 -2.374 -7.315) 8.720 2.748 ( 0.571 0.330 1.063) 1.251 2.768 ( -0.709 -0.409 0.230) 0.850 3.255 ( 0.039 0.023 -3.670) 3.671 3.271 ( -1.223 -0.706 -3.834) 4.085 3.346 ( -2.895 -1.671 4.476) 5.586 4.292 ( 2.620 1.512 22.315) 22.519 4.695 ( -2.028 -1.171 -3.001) 3.806 5.846 ( 0.024 0.014 -4.326) 4.326 5.864 ( -1.554 -0.897 -4.237) 4.601 7.032 ( 0.030 0.017 12.451) 12.451 7.042 ( -0.763 -0.441 12.134) 12.166 7.972 ( 0.121 0.070 1.251) 1.259 7.976 ( 0.761 0.439 -4.711) 4.792 8.246 ( -2.067 -1.193 -0.878) 2.543 8.596 ( -0.767 -0.443 -10.940) 10.975 8.635 ( -5.401 -3.118 -11.523) 13.102 10.230 ( 2.952 1.704 4.770) 5.863 11.355 ( 0.619 0.357 7.703) 7.736 11.473 ( -7.077 -4.086 6.330) 10.337 13.331 ( -0.011 -0.007 -6.062) 6.062 13.362 ( -2.959 -1.709 -6.816) 7.625 14.573 ( 0.974 0.563 -3.528) 3.703 15.313 ( 6.983 4.032 -1.046) 8.131 16.849 ( 3.956 2.284 -0.210) 4.572 ======================= Grid point 374 (79/100) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -0.187 -0.229 6.714) 6.720 1.243 ( 3.600 0.488 10.262) 10.886 1.306 ( 0.792 -3.154 1.378) 3.532 1.649 ( -0.059 8.398 3.316) 9.029 1.744 ( -2.224 5.012 -5.149) 7.522 1.902 ( 5.109 2.926 -4.436) 7.371 2.741 ( -0.172 -0.315 1.008) 1.070 2.782 ( 0.920 -0.080 -1.034) 1.386 3.259 ( 0.181 0.285 -3.781) 3.796 3.290 ( 0.596 1.368 -3.930) 4.204 3.409 ( 2.324 4.033 4.257) 6.308 4.238 ( -1.965 -3.252 23.274) 23.582 4.740 ( 1.733 2.946 -3.052) 4.582 5.843 ( -0.265 0.162 -4.245) 4.256 5.896 ( 1.091 1.748 -4.437) 4.892 7.031 ( -0.098 0.058 12.437) 12.437 7.059 ( 0.753 0.823 11.332) 11.387 7.925 ( -2.026 -0.731 -5.481) 5.889 8.006 ( 1.534 0.537 -0.458) 1.689 8.316 ( 3.838 2.940 4.328) 6.489 8.585 ( -1.424 2.551 -10.202) 10.612 8.755 ( 4.325 5.735 -13.165) 14.997 10.166 ( -2.438 -3.939 5.947) 7.539 11.375 ( 2.012 -0.290 7.159) 7.442 11.599 ( 4.114 8.632 6.737) 11.697 13.328 ( -0.302 0.566 -6.094) 6.128 13.431 ( 2.807 3.965 -8.794) 10.046 14.549 ( -0.946 -1.817 -2.873) 3.529 15.157 ( -6.213 -9.814 -0.148) 11.617 16.764 ( -3.194 -5.322 -0.232) 6.211 ======================= Grid point 375 (80/100) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -0.335 -0.894 2.356) 2.542 1.216 ( -1.653 -4.256 1.273) 4.740 1.399 ( 5.252 4.430 8.339) 10.805 1.672 ( -2.174 2.169 -5.565) 6.356 1.859 ( 4.140 10.122 3.244) 11.407 2.000 ( 3.428 0.797 0.064) 3.520 2.734 ( -0.347 -0.104 0.736) 0.820 2.794 ( 0.899 -1.254 -1.872) 2.426 3.264 ( -0.530 1.104 -3.811) 4.003 3.321 ( 1.540 0.720 -4.610) 4.914 3.498 ( 2.862 3.428 4.190) 6.124 4.170 ( -2.053 -2.273 24.463) 24.654 4.808 ( 2.280 2.745 -3.159) 4.765 5.841 ( -0.305 0.534 -4.202) 4.247 5.931 ( 1.231 0.851 -4.377) 4.625 7.030 ( -0.178 0.268 12.320) 12.324 7.080 ( 0.779 0.284 10.368) 10.401 7.899 ( -0.479 0.163 -6.932) 6.951 8.037 ( 0.544 1.651 0.847) 1.934 8.406 ( 4.232 -1.033 3.985) 5.904 8.617 ( 0.112 6.066 -7.274) 9.472 8.887 ( 4.419 3.948 -13.193) 14.463 10.075 ( -3.039 -3.593 7.440) 8.804 11.404 ( 0.176 1.700 6.648) 6.864 11.776 ( 7.046 4.517 7.305) 11.109 13.333 ( -0.580 1.851 -6.357) 6.647 13.534 ( 4.373 3.028 -12.106) 13.223 14.496 ( -2.402 -2.911 -0.201) 3.779 14.927 ( -7.634 -7.964 0.098) 11.032 16.645 ( -3.847 -4.373 -0.699) 5.866 ======================= Grid point 376 (81/100) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 0.131 -0.465 1.604) 1.675 1.151 ( -1.261 -2.523 1.029) 3.003 1.500 ( -1.567 5.796 2.828) 6.637 1.675 ( 1.437 1.824 -0.359) 2.350 2.011 ( 2.840 0.721 1.336) 3.220 2.069 ( 4.452 3.882 0.011) 5.907 2.729 ( 0.051 -0.272 0.417) 0.501 2.778 ( -0.873 -2.035 -0.095) 2.216 3.264 ( -0.970 1.610 -3.847) 4.282 3.356 ( 1.478 0.335 -5.571) 5.773 3.571 ( 1.845 1.963 4.304) 5.077 4.124 ( -1.061 -1.034 25.219) 25.263 4.867 ( 1.391 1.863 -3.264) 4.008 5.843 ( -0.371 0.905 -4.267) 4.378 5.955 ( 1.064 -0.208 -4.233) 4.370 7.030 ( -0.256 0.488 12.157) 12.169 7.091 ( 0.500 -0.265 9.754) 9.771 7.905 ( 0.390 0.541 -7.692) 7.721 8.056 ( -0.966 2.503 2.275) 3.518 8.446 ( 3.859 -4.549 0.316) 5.974 8.691 ( -0.793 7.487 -3.488) 8.298 8.990 ( 3.632 1.612 -12.480) 13.098 9.994 ( -2.059 -2.603 8.726) 9.336 11.415 ( -1.937 3.525 6.901) 7.988 11.918 ( 6.106 -1.016 7.991) 10.108 13.344 ( -1.254 3.206 -6.750) 7.577 13.636 ( 4.162 0.810 -16.197) 16.743 14.404 ( -3.464 -3.413 6.185) 7.868 14.761 ( -3.602 -3.506 -2.719) 5.715 16.551 ( -2.310 -2.518 -1.370) 3.681 ======================= Grid point 377 (82/100) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -0.310 -0.276 1.710) 1.759 1.124 ( 0.423 -0.949 1.312) 1.674 1.468 ( -6.499 4.412 1.689) 8.035 1.749 ( 2.610 2.814 0.764) 3.913 2.013 ( 0.371 -2.822 2.738) 3.950 2.186 ( 3.169 0.842 -5.162) 6.115 2.726 ( -0.955 -1.375 2.570) 3.068 2.733 ( -0.536 -0.157 0.734) 0.922 3.263 ( -1.033 1.729 -3.881) 4.372 3.374 ( 0.415 -0.283 -6.031) 6.051 3.598 ( -0.219 0.389 4.395) 4.417 4.110 ( 0.147 -0.146 25.429) 25.430 4.890 ( -0.439 0.697 -3.292) 3.393 5.846 ( -0.434 0.994 -4.397) 4.529 5.965 ( 0.620 -0.915 -4.230) 4.373 7.031 ( -0.277 0.586 12.044) 12.061 7.093 ( 0.193 -0.548 9.602) 9.620 7.916 ( 0.327 0.141 -8.107) 8.115 8.054 ( -2.246 2.817 2.907) 4.629 8.459 ( 3.532 -5.832 0.071) 6.818 8.721 ( -3.941 6.242 -3.538) 8.186 9.040 ( 1.033 -0.818 -12.251) 12.322 9.959 ( 0.504 -0.940 9.416) 9.476 11.409 ( -3.153 4.247 7.449) 9.136 11.964 ( 2.379 -4.836 8.691) 10.226 13.351 ( -1.875 3.582 -7.028) 8.108 13.678 ( 0.828 -2.079 -18.030) 18.168 14.348 ( 0.588 -0.656 9.421) 9.462 14.718 ( 0.882 -0.572 -4.611) 4.729 16.517 ( 0.433 -0.616 -1.697) 1.857 ======================= Grid point 379 (83/100) ======================= q-point: (-0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 0.369 -0.009 1.840) 1.877 1.140 ( 2.001 -0.054 1.572) 2.545 1.385 ( -7.279 4.193 5.100) 9.827 1.798 ( 0.508 0.468 -3.069) 3.146 1.984 ( -0.338 -2.442 1.688) 2.988 2.152 ( -5.320 -4.074 -2.472) 7.142 2.716 ( 1.297 0.241 1.777) 2.214 2.737 ( -0.162 0.855 0.396) 0.956 3.263 ( -0.842 1.508 -3.886) 4.252 3.362 ( -0.863 -1.128 -5.624) 5.801 3.571 ( -2.610 -0.628 4.339) 5.103 4.126 ( 1.507 0.361 25.195) 25.243 4.866 ( -2.347 -0.251 -3.228) 3.999 5.847 ( -0.402 0.699 -4.486) 4.558 5.958 ( -0.271 -1.098 -4.343) 4.487 7.032 ( -0.232 0.467 12.052) 12.064 7.088 ( -0.192 -0.525 9.871) 9.887 7.918 ( 0.210 -0.561 -7.910) 7.932 8.037 ( -2.581 2.647 1.977) 4.192 8.445 ( 1.202 -5.539 3.449) 6.635 8.689 ( -5.215 4.400 -6.551) 9.459 9.002 ( -3.117 -2.561 -12.435) 13.074 9.993 ( 3.361 0.499 8.801) 9.434 11.393 ( -3.151 3.775 7.818) 9.236 11.908 ( -2.444 -5.383 8.726) 10.540 13.350 ( -1.843 2.605 -6.992) 7.686 13.627 ( -3.003 -3.028 -15.012) 15.606 14.406 ( 4.467 1.170 5.050) 6.843 14.778 ( 5.619 1.001 -3.271) 6.578 16.554 ( 3.441 0.692 -1.442) 3.795 ======================= Grid point 380 (84/100) ======================= q-point: (-0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 1.437 -0.394 2.592) 2.990 1.197 ( 3.590 0.934 2.397) 4.416 1.307 ( -6.131 4.875 7.833) 11.077 1.772 ( -0.994 -4.518 -6.071) 7.633 1.936 ( -7.891 -4.511 2.190) 9.349 1.957 ( -5.577 0.085 -0.014) 5.578 2.736 ( 0.102 0.298 1.134) 1.177 2.761 ( 1.346 1.292 -1.393) 2.328 3.263 ( -0.624 0.954 -3.848) 4.014 3.326 ( -1.485 -1.312 -4.687) 5.089 3.498 ( -4.398 -0.779 4.226) 6.149 4.172 ( 3.009 0.498 24.440) 24.630 4.807 ( -3.515 -0.534 -3.131) 4.737 5.846 ( -0.224 0.167 -4.439) 4.448 5.932 ( -1.414 -0.770 -4.433) 4.716 7.032 ( -0.128 0.158 12.198) 12.200 7.076 ( -0.697 -0.210 10.509) 10.534 7.917 ( 0.750 -1.119 -7.043) 7.170 8.019 ( -2.071 2.041 0.167) 2.912 8.387 ( -2.722 -2.350 6.717) 7.619 8.638 ( -3.461 1.039 -9.796) 10.442 8.888 ( -6.281 -2.125 -12.867) 14.475 10.076 ( 4.730 0.720 7.362) 8.780 11.378 ( -2.135 2.682 7.740) 8.465 11.775 ( -6.968 -3.476 7.732) 10.973 13.341 ( -1.151 0.870 -6.624) 6.780 13.528 ( -4.848 -1.759 -11.504) 12.607 14.494 ( 3.649 0.782 -0.388) 3.752 14.941 ( 10.654 1.387 -0.694) 10.766 16.648 ( 5.734 0.957 -0.777) 5.865 ======================= Grid point 385 (85/100) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -0.085 -0.393 1.319) 1.379 1.145 ( -0.923 -2.360 1.793) 3.104 1.491 ( 7.970 4.407 5.915) 10.860 1.741 ( -4.072 3.752 -4.658) 7.235 1.973 ( 1.072 -0.962 2.751) 3.105 2.073 ( 1.223 7.257 -0.935) 7.418 2.723 ( -0.241 -1.132 0.726) 1.366 2.760 ( 0.606 -1.410 -0.200) 1.548 3.289 ( 0.800 1.058 -4.105) 4.314 3.340 ( 0.241 1.104 -5.097) 5.221 3.564 ( 1.546 2.681 4.322) 5.316 4.129 ( -0.941 -1.517 25.125) 25.188 4.864 ( 1.453 2.453 -3.272) 4.339 5.856 ( 0.297 0.801 -4.352) 4.435 5.942 ( 0.005 0.134 -4.324) 4.326 7.038 ( 0.153 0.432 11.821) 11.830 7.082 ( 0.133 -0.065 10.137) 10.138 7.908 ( -0.096 0.535 -7.719) 7.738 8.081 ( 2.012 2.432 1.488) 3.489 8.378 ( -0.872 -1.532 3.499) 3.918 8.744 ( 3.349 5.576 -6.383) 9.113 8.962 ( 1.264 3.054 -12.120) 12.563 9.999 ( -1.994 -3.457 8.546) 9.432 11.459 ( 2.822 3.330 7.259) 8.470 11.835 ( 0.916 1.197 8.209) 8.347 13.386 ( 1.397 2.893 -7.733) 8.374 13.589 ( 1.542 2.051 -13.918) 14.153 14.418 ( -2.523 -4.310 4.581) 6.777 14.783 ( -3.723 -5.382 -2.563) 7.028 16.560 ( -2.113 -3.515 -1.345) 4.316 ======================= Grid point 386 (86/100) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.106 -0.285 1.309) 1.344 1.119 ( -0.333 -0.720 1.754) 1.925 1.630 ( -1.931 6.205 1.261) 6.619 1.727 ( 1.321 2.784 0.100) 3.083 1.963 ( 0.786 -3.856 4.144) 5.715 2.149 ( 1.793 2.309 -5.422) 6.160 2.718 ( 0.505 -0.584 1.349) 1.554 2.741 ( -0.899 -1.221 1.396) 2.061 3.305 ( -0.866 2.080 -4.269) 4.827 3.357 ( 0.972 -0.231 -5.495) 5.585 3.603 ( 0.519 1.050 4.570) 4.718 4.108 ( -0.272 -0.494 25.410) 25.416 4.902 ( 0.377 1.302 -3.384) 3.645 5.869 ( -0.363 1.584 -4.337) 4.632 5.939 ( 0.559 -1.305 -4.263) 4.493 7.045 ( -0.223 0.855 11.465) 11.499 7.081 ( 0.283 -0.724 10.057) 10.088 7.915 ( 0.154 0.399 -8.351) 8.362 8.131 ( -1.036 4.549 2.937) 5.513 8.346 ( 1.765 -5.071 2.236) 5.816 8.836 ( -0.814 6.289 -6.203) 8.871 8.999 ( 1.727 -0.949 -11.121) 11.294 9.944 ( -0.628 -1.891 9.384) 9.593 11.527 ( -1.855 7.004 7.441) 10.386 11.841 ( 3.078 -5.980 8.286) 10.672 13.435 ( -1.172 5.175 -9.048) 10.488 13.620 ( 2.093 -2.401 -15.607) 15.928 14.340 ( -1.332 -2.384 9.541) 9.924 14.706 ( -0.838 -1.754 -4.835) 5.212 16.508 ( -0.640 -1.511 -1.773) 2.416 ======================= Grid point 387 (87/100) ======================= q-point: (-0.56 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.017 -0.208 1.305) 1.322 1.116 ( 0.644 0.091 1.878) 1.987 1.580 ( -7.826 5.583 2.368) 9.901 1.789 ( 0.843 -0.598 -1.761) 2.042 1.944 ( 1.729 -2.168 4.621) 5.389 2.170 ( -0.695 -1.722 -5.805) 6.095 2.708 ( -0.317 -0.060 2.326) 2.349 2.739 ( 0.764 0.322 0.965) 1.273 3.303 ( -1.465 1.769 -4.266) 4.845 3.360 ( -0.066 -1.008 -5.516) 5.607 3.603 ( -1.169 0.075 4.580) 4.727 4.108 ( 0.601 -0.032 25.406) 25.413 4.902 ( -1.338 0.337 -3.377) 3.648 5.870 ( -1.102 1.060 -4.380) 4.639 5.940 ( 0.900 -1.169 -4.278) 4.525 7.045 ( -0.577 0.604 11.433) 11.464 7.080 ( 0.397 -0.570 10.091) 10.115 7.917 ( -0.229 -0.046 -8.346) 8.349 8.127 ( -3.762 3.347 2.757) 5.741 8.348 ( 3.608 -4.108 2.662) 6.081 8.833 ( -5.263 3.943 -6.589) 9.309 9.004 ( 0.334 -2.144 -11.075) 11.285 9.944 ( 1.931 -0.386 9.417) 9.621 11.523 ( -5.602 5.337 7.589) 10.838 11.840 ( 3.453 -5.510 8.423) 10.641 13.436 ( -3.764 3.554 -9.151) 10.514 13.617 ( 0.805 -2.898 -15.250) 15.543 14.341 ( 2.826 -0.114 9.213) 9.637 14.709 ( 2.274 -0.337 -4.891) 5.404 16.508 ( 1.675 -0.227 -1.785) 2.458 ======================= Grid point 395 (88/100) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -0.101 -0.202 1.598) 1.613 1.110 ( 0.101 0.202 1.598) 1.613 1.739 ( -1.770 -3.541 -0.154) 3.962 1.739 ( 1.770 3.541 -0.154) 3.962 1.902 ( -0.000 -0.000 5.990) 5.990 2.166 ( -0.000 0.000 -7.077) 7.077 2.721 ( -0.384 -0.769 1.887) 2.073 2.721 ( 0.384 0.769 1.887) 2.073 3.342 ( -0.602 -1.203 -4.946) 5.126 3.342 ( 0.602 1.203 -4.946) 5.126 3.613 ( -0.000 -0.000 4.757) 4.757 4.103 ( -0.000 -0.000 25.444) 25.444 4.916 ( -0.000 -0.000 -3.449) 3.449 5.905 ( -0.803 -1.606 -4.309) 4.668 5.905 ( 0.803 1.606 -4.309) 4.668 7.063 ( -0.402 -0.804 10.683) 10.721 7.063 ( 0.402 0.804 10.683) 10.721 7.919 ( -0.000 -0.000 -8.622) 8.622 8.236 ( -2.422 -4.844 3.081) 6.231 8.236 ( 2.422 4.844 3.081) 6.231 8.946 ( -1.846 -3.692 -8.903) 9.813 8.946 ( 1.846 3.692 -8.903) 9.813 9.924 ( -0.000 -0.000 9.641) 9.641 11.690 ( -3.625 -7.251 7.918) 11.332 11.690 ( 3.625 7.251 7.918) 11.332 13.542 ( -2.138 -4.275 -12.553) 13.432 13.542 ( 2.138 4.275 -12.553) 13.432 14.314 ( -0.000 -0.000 10.643) 10.643 14.688 ( -0.000 -0.000 -5.528) 5.528 16.492 ( -0.000 -0.000 -1.925) 1.925 ======================= Grid point 455 (89/100) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 -0.000 0.000) 0.000 1.572 ( 0.000 -0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 -0.000 0.000) 0.000 2.768 ( 0.000 -0.000 0.000) 0.000 2.768 ( 0.000 -0.000 0.000) 0.000 3.217 ( 0.000 -0.000 0.000) 0.000 3.217 ( -0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 -0.000 0.000) 0.000 4.638 ( 0.000 -0.000 0.000) 0.000 5.802 ( 0.000 -0.000 0.000) 0.000 5.802 ( -0.000 0.000 0.000) 0.000 7.173 ( 0.000 0.000 0.000) 0.000 7.173 ( 0.000 0.000 0.000) 0.000 7.975 ( 0.000 0.000 0.000) 0.000 7.975 ( 0.000 0.000 0.000) 0.000 8.129 ( 0.000 0.000 0.000) 0.000 8.471 ( 0.000 0.000 0.000) 0.000 8.471 ( 0.000 0.000 0.000) 0.000 10.309 ( -0.000 0.000 0.000) 0.000 11.444 ( 0.000 -0.000 0.000) 0.000 11.444 ( -0.000 0.000 0.000) 0.000 13.266 ( 0.000 -0.000 0.000) 0.000 13.266 ( 0.000 0.000 0.000) 0.000 14.546 ( 0.000 0.000 0.000) 0.000 15.384 ( -0.000 0.000 0.000) 0.000 16.897 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 457 (90/100) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -4.567 -2.637 3.876) 6.545 1.353 ( -1.197 -0.691 -2.558) 2.907 1.354 ( 0.933 0.538 -4.847) 4.965 1.590 ( 1.520 0.877 4.734) 5.049 1.631 ( 4.076 2.353 3.984) 6.166 1.699 ( 7.823 4.516 -5.103) 10.374 2.760 ( -0.574 -0.332 0.010) 0.663 2.773 ( 0.297 0.172 -0.131) 0.367 3.217 ( -0.046 -0.027 -0.013) 0.055 3.231 ( 1.044 0.603 0.036) 1.206 3.393 ( 2.844 1.642 0.005) 3.284 4.521 ( -2.125 -1.227 0.017) 2.453 4.663 ( 2.016 1.164 -0.005) 2.328 5.801 ( -0.131 -0.076 0.115) 0.191 5.821 ( 1.468 0.847 -0.078) 1.697 7.171 ( -0.099 -0.057 0.022) 0.116 7.177 ( 0.340 0.196 -0.063) 0.397 7.899 ( -3.629 -2.095 0.736) 4.254 7.982 ( 0.548 0.316 -0.768) 0.995 8.258 ( 7.907 4.565 -0.273) 9.135 8.470 ( -0.110 -0.063 1.233) 1.239 8.515 ( 3.558 2.054 -0.906) 4.207 10.278 ( -2.456 -1.418 0.026) 2.836 11.443 ( -0.060 -0.034 -0.809) 0.812 11.532 ( 6.872 3.968 0.647) 7.962 13.264 ( -0.170 -0.098 0.249) 0.317 13.293 ( 2.112 1.219 -0.222) 2.449 14.537 ( -0.698 -0.403 -0.015) 0.806 15.301 ( -6.646 -3.837 0.054) 7.675 16.847 ( -3.937 -2.273 0.019) 4.546 ======================= Grid point 459 (91/100) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -3.108 -1.795 1.580) 3.922 1.283 ( -3.953 -2.282 -1.712) 4.875 1.381 ( 1.191 0.688 -7.011) 7.145 1.640 ( 2.443 1.411 6.872) 7.428 1.783 ( 7.439 4.295 5.091) 9.985 1.899 ( 8.208 4.739 -4.138) 10.342 2.746 ( -0.538 -0.311 -0.038) 0.623 2.776 ( -0.140 -0.081 -0.871) 0.885 3.214 ( -0.185 -0.107 -0.003) 0.214 3.261 ( 1.377 0.795 0.166) 1.599 3.480 ( 4.080 2.356 0.020) 4.712 4.461 ( -2.628 -1.518 0.081) 3.036 4.726 ( 3.032 1.750 -0.027) 3.501 5.797 ( -0.176 -0.102 0.194) 0.281 5.864 ( 1.928 1.113 -0.008) 2.226 7.168 ( -0.167 -0.097 0.049) 0.199 7.186 ( 0.339 0.196 -0.212) 0.446 7.838 ( -1.432 -0.827 1.159) 2.019 8.001 ( 0.970 0.560 -1.340) 1.747 8.454 ( 7.909 4.566 -1.764) 9.301 8.465 ( -0.263 -0.152 2.030) 2.053 8.630 ( 5.708 3.295 0.010) 6.591 10.204 ( -3.415 -1.972 0.079) 3.944 11.441 ( -0.096 -0.056 -1.248) 1.253 11.740 ( 9.612 5.550 0.422) 11.107 13.259 ( -0.272 -0.157 0.387) 0.498 13.360 ( 3.261 1.883 -0.248) 3.774 14.514 ( -1.183 -0.683 -0.107) 1.370 15.091 ( -10.120 -5.843 0.352) 11.691 16.726 ( -5.669 -3.273 0.090) 6.547 ======================= Grid point 461 (92/100) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -1.164 -0.672 0.267) 1.371 1.196 ( -2.974 -1.717 -0.996) 3.575 1.407 ( 0.866 0.500 -5.698) 5.785 1.698 ( 2.220 1.282 5.610) 6.168 1.947 ( 5.848 3.376 1.825) 6.995 2.065 ( 5.125 2.959 0.698) 5.959 2.736 ( -0.243 -0.141 -0.089) 0.295 2.771 ( -0.070 -0.041 -2.087) 2.089 3.209 ( -0.252 -0.145 0.014) 0.291 3.291 ( 1.009 0.582 0.328) 1.210 3.573 ( 3.398 1.962 0.028) 3.924 4.406 ( -1.796 -1.037 0.111) 2.076 4.797 ( 2.603 1.503 -0.045) 3.006 5.793 ( -0.124 -0.071 0.189) 0.237 5.906 ( 1.419 0.819 0.085) 1.641 7.164 ( -0.165 -0.095 0.057) 0.198 7.192 ( 0.191 0.110 -0.235) 0.322 7.823 ( -0.026 -0.015 0.962) 0.962 8.025 ( 1.012 0.585 -1.385) 1.812 8.458 ( -0.352 -0.203 1.970) 2.012 8.620 ( 5.626 3.248 -2.968) 7.142 8.769 ( 5.364 3.097 1.557) 6.387 10.124 ( -3.017 -1.742 0.049) 3.484 11.439 ( -0.090 -0.052 -1.107) 1.111 11.958 ( 7.949 4.589 -0.179) 9.180 13.252 ( -0.251 -0.145 0.345) 0.451 13.437 ( 2.921 1.686 -0.138) 3.376 14.485 ( -1.179 -0.681 -0.266) 1.387 14.853 ( -8.963 -5.175 0.732) 10.376 16.597 ( -4.649 -2.684 0.121) 5.370 ======================= Grid point 463 (93/100) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -0.122 -0.071 -0.496) 0.515 1.148 ( -1.015 -0.586 0.095) 1.176 1.421 ( 0.305 0.176 -2.134) 2.163 1.737 ( 0.888 0.513 2.109) 2.345 2.052 ( 2.585 1.493 -0.949) 3.132 2.135 ( 0.959 0.554 2.526) 2.758 2.733 ( -0.051 -0.029 -0.051) 0.077 2.774 ( 0.201 0.116 -1.385) 1.404 3.204 ( -0.122 -0.070 0.010) 0.141 3.307 ( 0.348 0.201 0.200) 0.449 3.632 ( 1.307 0.754 0.013) 1.509 4.377 ( -0.596 -0.344 0.052) 0.690 4.842 ( 1.010 0.583 -0.024) 1.167 5.791 ( -0.039 -0.023 0.080) 0.092 5.929 ( 0.499 0.288 0.054) 0.579 7.161 ( -0.070 -0.040 0.026) 0.085 7.195 ( 0.059 0.034 -0.095) 0.117 7.827 ( 0.162 0.094 0.357) 0.403 8.044 ( 0.450 0.260 -0.615) 0.805 8.451 ( -0.179 -0.104 0.841) 0.866 8.714 ( 2.055 1.186 -1.466) 2.789 8.865 ( 2.208 1.275 0.956) 2.723 10.070 ( -1.258 -0.726 0.001) 1.453 11.437 ( -0.037 -0.021 -0.439) 0.441 12.095 ( 3.079 1.778 -0.218) 3.562 13.248 ( -0.102 -0.059 0.138) 0.181 13.488 ( 1.176 0.679 -0.038) 1.358 14.463 ( -0.507 -0.293 -0.215) 0.624 14.695 ( -3.597 -2.077 0.483) 4.181 16.518 ( -1.755 -1.013 0.056) 2.027 ======================= Grid point 475 (94/100) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -2.328 -4.032 0.000) 4.656 1.300 ( -1.978 -3.427 0.000) 3.957 1.418 ( 1.823 3.157 0.000) 3.645 1.576 ( 0.548 0.949 0.000) 1.096 1.792 ( 4.934 8.547 -0.000) 9.869 1.811 ( 3.925 6.798 0.000) 7.850 2.753 ( -0.144 -0.250 0.000) 0.289 2.772 ( -0.226 -0.391 0.000) 0.451 3.220 ( 0.135 0.233 0.000) 0.269 3.248 ( 0.617 1.069 0.000) 1.235 3.454 ( 2.290 3.967 0.000) 4.581 4.478 ( -1.540 -2.667 0.000) 3.079 4.707 ( 1.687 2.922 0.000) 3.374 5.799 ( -0.015 -0.027 0.000) 0.031 5.850 ( 1.016 1.759 0.000) 2.031 7.169 ( -0.072 -0.125 0.000) 0.144 7.183 ( 0.192 0.332 0.000) 0.384 7.848 ( -1.216 -2.105 0.000) 2.431 7.999 ( 0.745 1.291 0.000) 1.490 8.389 ( 3.406 5.900 0.000) 6.812 8.481 ( 1.248 2.162 0.000) 2.497 8.591 ( 2.893 5.011 0.000) 5.786 10.225 ( -1.928 -3.339 0.000) 3.856 11.450 ( 0.368 0.637 0.000) 0.736 11.670 ( 4.931 8.540 0.000) 9.862 13.264 ( 0.068 0.118 0.000) 0.137 13.336 ( 1.624 2.813 0.000) 3.248 14.521 ( -0.632 -1.094 0.000) 1.263 15.155 ( -5.558 -9.627 0.000) 11.117 16.762 ( -3.175 -5.499 0.000) 6.349 ======================= Grid point 477 (95/100) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -0.948 -2.242 0.165) 2.440 1.220 ( -2.472 -3.166 -0.514) 4.049 1.463 ( -1.883 5.849 -5.574) 8.296 1.639 ( 4.949 0.040 5.638) 7.502 1.919 ( 2.293 6.433 2.410) 7.242 1.989 ( 6.696 3.870 -1.377) 7.855 2.746 ( -0.811 0.133 0.362) 0.898 2.763 ( 0.364 -0.856 -1.325) 1.619 3.223 ( -0.486 0.940 -0.033) 1.059 3.274 ( 1.251 0.420 0.190) 1.334 3.543 ( 2.893 3.414 0.014) 4.475 4.423 ( -1.646 -1.908 0.060) 2.521 4.774 ( 2.218 2.707 -0.023) 3.499 5.800 ( -0.193 0.386 0.115) 0.447 5.887 ( 1.345 0.884 0.029) 1.610 7.166 ( -0.143 -0.033 0.039) 0.152 7.189 ( 0.194 0.068 -0.142) 0.250 7.822 ( -0.206 -0.538 0.547) 0.795 8.032 ( 0.653 2.442 -0.765) 2.641 8.434 ( 0.873 -1.532 0.825) 1.947 8.596 ( 3.691 7.085 -1.341) 8.101 8.712 ( 4.716 4.256 0.803) 6.402 10.149 ( -2.513 -3.103 0.037) 3.993 11.466 ( -0.473 2.453 -0.714) 2.598 11.856 ( 7.165 4.864 0.059) 8.660 13.268 ( -0.365 1.188 0.223) 1.263 13.402 ( 2.632 1.964 -0.118) 3.286 14.495 ( -0.954 -1.136 -0.114) 1.487 14.932 ( -7.519 -8.759 0.338) 11.549 16.639 ( -4.011 -4.714 0.065) 6.190 ======================= Grid point 479 (96/100) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.159 -0.919 -0.173) 0.948 1.159 ( -1.394 -1.536 -0.281) 2.093 1.481 ( -2.758 5.919 -3.951) 7.632 1.722 ( 2.834 1.340 4.131) 5.186 2.013 ( 3.005 2.342 -1.020) 3.944 2.098 ( 2.989 -0.060 2.615) 3.972 2.736 ( -0.094 0.017 0.054) 0.110 2.765 ( 0.312 -0.466 -1.687) 1.777 3.223 ( -0.881 1.445 -0.052) 1.693 3.298 ( 0.953 0.121 0.285) 1.002 3.616 ( 1.863 2.017 0.015) 2.746 4.385 ( -0.899 -0.915 0.065) 1.284 4.833 ( 1.377 1.823 -0.030) 2.285 5.800 ( -0.408 0.800 0.106) 0.904 5.913 ( 1.127 -0.235 0.061) 1.153 7.164 ( -0.179 0.115 0.043) 0.216 7.192 ( 0.185 -0.174 -0.133) 0.286 7.822 ( 0.312 -0.045 0.419) 0.524 8.067 ( -0.336 3.370 -0.786) 3.477 8.427 ( 0.902 -2.452 1.024) 2.806 8.711 ( 1.822 4.785 -2.017) 5.503 8.828 ( 3.739 2.366 1.446) 4.655 10.081 ( -1.665 -2.259 0.008) 2.807 11.481 ( -1.750 4.117 -0.612) 4.515 12.004 ( 6.392 -0.638 -0.179) 6.426 13.275 ( -1.040 2.340 0.178) 2.567 13.461 ( 2.273 0.475 -0.065) 2.322 14.468 ( -0.694 -0.822 -0.227) 1.100 14.737 ( -5.114 -5.457 0.545) 7.499 16.538 ( -2.514 -2.801 0.070) 3.764 ======================= Grid point 481 (97/100) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.317 -0.549 0.000) 0.633 1.137 ( 0.159 -0.276 0.000) 0.319 1.487 ( -3.248 5.626 0.000) 6.497 1.756 ( -0.588 1.018 0.000) 1.175 2.061 ( 0.339 -0.587 0.000) 0.677 2.113 ( 1.391 -2.410 -0.000) 2.783 2.738 ( -0.260 0.451 0.000) 0.520 2.764 ( 0.555 -0.961 0.000) 1.110 3.222 ( -0.962 1.666 0.000) 1.924 3.307 ( 0.125 -0.217 0.000) 0.250 3.645 ( -0.267 0.462 0.000) 0.534 4.372 ( 0.089 -0.154 0.000) 0.178 4.855 ( -0.384 0.665 0.000) 0.768 5.801 ( -0.547 0.947 0.000) 1.093 5.922 ( 0.559 -0.968 0.000) 1.118 7.163 ( -0.127 0.220 0.000) 0.254 7.192 ( 0.162 -0.281 0.000) 0.325 7.825 ( 0.094 -0.163 0.000) 0.189 8.083 ( -1.866 3.232 0.000) 3.732 8.421 ( 1.465 -2.538 0.000) 2.931 8.753 ( -1.345 2.330 0.000) 2.690 8.877 ( 0.091 -0.158 0.000) 0.182 10.053 ( 0.508 -0.879 0.000) 1.015 11.487 ( -2.653 4.595 0.000) 5.306 12.060 ( 2.821 -4.886 0.000) 5.642 13.278 ( -1.573 2.724 0.000) 3.145 13.485 ( 0.574 -0.995 0.000) 1.149 14.457 ( 0.149 -0.258 -0.000) 0.298 14.659 ( 0.729 -1.263 0.000) 1.458 16.500 ( 0.412 -0.713 0.000) 0.823 ======================= Grid point 497 (98/100) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 207 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -0.329 -0.570 0.000) 0.658 1.164 ( -1.179 -2.042 0.000) 2.358 1.582 ( 2.491 4.314 0.000) 4.981 1.664 ( 1.742 3.018 0.000) 3.485 2.010 ( 1.433 2.483 0.000) 2.867 2.055 ( 1.135 1.965 -0.000) 2.269 2.736 ( -0.341 -0.591 0.000) 0.682 2.760 ( 0.077 0.133 0.000) 0.154 3.246 ( 0.597 1.034 0.000) 1.193 3.283 ( 0.357 0.618 0.000) 0.714 3.610 ( 1.601 2.773 0.000) 3.201 4.388 ( -0.754 -1.306 0.000) 1.508 4.830 ( 1.386 2.400 0.000) 2.771 5.812 ( 0.417 0.723 0.000) 0.835 5.898 ( 0.083 0.144 0.000) 0.167 7.167 ( 0.040 0.069 0.000) 0.080 7.188 ( -0.069 -0.120 0.000) 0.138 7.818 ( 0.079 0.137 0.000) 0.158 8.095 ( 1.952 3.381 0.000) 3.904 8.398 ( -1.107 -1.917 0.000) 2.213 8.728 ( 2.998 5.193 0.000) 5.996 8.798 ( 2.239 3.878 0.000) 4.478 10.084 ( -1.692 -2.930 0.000) 3.383 11.535 ( 2.210 3.828 0.000) 4.421 11.923 ( 0.893 1.547 0.000) 1.787 13.304 ( 1.177 2.038 0.000) 2.353 13.436 ( 0.737 1.277 0.000) 1.475 14.470 ( -0.634 -1.099 0.000) 1.269 14.756 ( -4.350 -7.534 0.000) 8.700 16.547 ( -2.225 -3.854 0.000) 4.450 ======================= Grid point 499 (99/100) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.264 -0.020 0.010) 0.265 1.136 ( -0.451 -0.729 -0.082) 0.861 1.624 ( -3.376 7.098 -1.705) 8.042 1.750 ( 3.241 1.002 1.967) 3.921 2.041 ( 0.813 0.392 -4.303) 4.397 2.061 ( 0.668 -2.976 4.397) 5.351 2.737 ( 0.700 0.175 0.006) 0.721 2.754 ( -0.503 -0.508 -0.343) 0.793 3.259 ( -0.725 1.805 -0.075) 1.947 3.298 ( 0.686 -0.134 0.116) 0.708 3.651 ( 0.528 1.165 0.002) 1.279 4.370 ( -0.234 -0.453 0.011) 0.510 4.866 ( 0.375 1.253 -0.006) 1.308 5.825 ( -0.377 1.554 0.020) 1.599 5.896 ( 0.583 -1.342 0.011) 1.464 7.169 ( -0.113 0.325 0.017) 0.345 7.186 ( 0.113 -0.395 -0.030) 0.412 7.823 ( 0.138 0.099 0.052) 0.177 8.157 ( -0.566 5.037 -0.202) 5.073 8.360 ( 0.716 -3.941 0.243) 4.013 8.801 ( -0.097 3.585 -0.655) 3.645 8.861 ( 1.651 0.704 0.579) 1.886 10.038 ( -0.484 -1.649 -0.003) 1.719 11.604 ( -1.806 7.444 -0.125) 7.661 11.931 ( 3.174 -6.084 -0.016) 6.862 13.340 ( -0.846 3.591 0.028) 3.690 13.453 ( 1.167 -1.250 -0.014) 1.710 14.453 ( -0.209 -0.563 -0.059) 0.603 14.643 ( -1.495 -3.285 0.122) 3.612 16.490 ( -0.700 -1.685 0.012) 1.824 ======================= Grid point 517 (100/100) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 0.00e+00 0.00e+00 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -0.122 -0.243 0.000) 0.272 1.126 ( 0.122 0.243 0.000) 0.272 1.738 ( -1.327 -2.654 0.000) 2.967 1.738 ( 1.327 2.654 0.000) 2.967 2.008 ( 0.000 -0.000 0.000) 0.000 2.049 ( -0.000 -0.000 0.000) 0.000 2.744 ( -0.202 -0.403 0.000) 0.451 2.744 ( 0.202 0.403 0.000) 0.451 3.288 ( -0.393 -0.787 0.000) 0.879 3.288 ( 0.393 0.787 0.000) 0.879 3.663 ( -0.000 -0.000 0.000) 0.000 4.366 ( -0.000 -0.000 0.000) 0.000 4.880 ( -0.000 -0.000 0.000) 0.000 5.862 ( -0.815 -1.630 0.000) 1.823 5.862 ( 0.815 1.630 0.000) 1.823 7.177 ( -0.193 -0.387 0.000) 0.433 7.177 ( 0.193 0.387 0.000) 0.433 7.824 ( -0.000 -0.000 0.000) 0.000 8.265 ( -2.273 -4.546 0.000) 5.082 8.265 ( 2.273 4.546 0.000) 5.082 8.854 ( -0.655 -1.310 0.000) 1.464 8.854 ( 0.655 1.310 0.000) 1.464 10.020 ( -0.000 -0.000 0.000) 0.000 11.774 ( -3.764 -7.528 0.000) 8.416 11.774 ( 3.764 7.528 -0.000) 8.416 13.410 ( -1.284 -2.568 0.000) 2.871 13.410 ( 1.284 2.568 0.000) 2.871 14.447 ( -0.000 -0.000 -0.000) 0.000 14.608 ( -0.000 -0.000 0.000) 0.000 16.472 ( -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 3/24300 10.0 38.011 38.011 23.343 0.000 0.000 -0.000 3/24300 20.0 10.957 10.957 14.332 0.000 0.000 -0.000 3/24300 30.0 6.176 6.176 11.718 0.000 0.000 -0.000 3/24300 40.0 4.311 4.311 9.940 0.000 0.000 -0.000 3/24300 50.0 3.323 3.323 8.571 0.000 0.000 -0.000 3/24300 60.0 2.708 2.708 7.468 0.000 0.000 -0.000 3/24300 70.0 2.289 2.289 6.583 0.000 0.000 -0.000 3/24300 80.0 1.985 1.985 5.871 0.000 0.000 -0.000 3/24300 90.0 1.755 1.755 5.294 0.000 0.000 -0.000 3/24300 100.0 1.574 1.574 4.821 0.000 0.000 -0.000 3/24300 110.0 1.429 1.429 4.426 0.000 0.000 -0.000 3/24300 120.0 1.310 1.310 4.093 0.000 0.000 -0.000 3/24300 130.0 1.210 1.210 3.808 0.000 0.000 -0.000 3/24300 140.0 1.125 1.125 3.561 0.000 0.000 -0.000 3/24300 150.0 1.051 1.051 3.345 0.000 0.000 -0.000 3/24300 160.0 0.988 0.988 3.155 0.000 0.000 -0.000 3/24300 170.0 0.931 0.931 2.985 0.000 0.000 -0.000 3/24300 180.0 0.881 0.881 2.833 0.000 0.000 -0.000 3/24300 190.0 0.837 0.837 2.696 0.000 0.000 -0.000 3/24300 200.0 0.796 0.796 2.571 0.000 0.000 -0.000 3/24300 210.0 0.760 0.760 2.458 0.000 0.000 -0.000 3/24300 220.0 0.727 0.727 2.354 0.000 0.000 -0.000 3/24300 230.0 0.697 0.697 2.259 0.000 0.000 -0.000 3/24300 240.0 0.669 0.669 2.171 0.000 0.000 -0.000 3/24300 250.0 0.643 0.643 2.089 0.000 0.000 -0.000 3/24300 260.0 0.619 0.619 2.014 0.000 0.000 -0.000 3/24300 270.0 0.597 0.597 1.943 0.000 0.000 -0.000 3/24300 280.0 0.577 0.577 1.878 0.000 0.000 -0.000 3/24300 290.0 0.557 0.557 1.817 0.000 0.000 -0.000 3/24300 300.0 0.540 0.540 1.759 0.000 0.000 -0.000 3/24300 310.0 0.523 0.523 1.705 0.000 0.000 -0.000 3/24300 320.0 0.507 0.507 1.654 0.000 0.000 -0.000 3/24300 330.0 0.492 0.492 1.606 0.000 0.000 -0.000 3/24300 340.0 0.478 0.478 1.561 0.000 0.000 -0.000 3/24300 350.0 0.465 0.465 1.518 0.000 0.000 -0.000 3/24300 360.0 0.452 0.452 1.478 0.000 0.000 -0.000 3/24300 370.0 0.440 0.440 1.439 0.000 0.000 -0.000 3/24300 380.0 0.429 0.429 1.403 0.000 0.000 -0.000 3/24300 390.0 0.418 0.418 1.368 0.000 0.000 -0.000 3/24300 400.0 0.408 0.408 1.335 0.000 0.000 -0.000 3/24300 410.0 0.399 0.399 1.303 0.000 0.000 -0.000 3/24300 420.0 0.389 0.389 1.273 0.000 0.000 -0.000 3/24300 430.0 0.380 0.380 1.245 0.000 0.000 -0.000 3/24300 440.0 0.372 0.372 1.217 0.000 0.000 -0.000 3/24300 450.0 0.364 0.364 1.191 0.000 0.000 -0.000 3/24300 460.0 0.356 0.356 1.166 0.000 0.000 -0.000 3/24300 470.0 0.349 0.349 1.142 0.000 0.000 -0.000 3/24300 480.0 0.342 0.342 1.118 0.000 0.000 -0.000 3/24300 490.0 0.335 0.335 1.096 0.000 0.000 -0.000 3/24300 500.0 0.328 0.328 1.075 0.000 0.000 -0.000 3/24300 510.0 0.322 0.322 1.054 0.000 0.000 -0.000 3/24300 520.0 0.316 0.316 1.034 0.000 0.000 -0.000 3/24300 530.0 0.310 0.310 1.015 0.000 0.000 -0.000 3/24300 540.0 0.304 0.304 0.997 0.000 0.000 -0.000 3/24300 550.0 0.299 0.299 0.979 0.000 0.000 -0.000 3/24300 560.0 0.294 0.294 0.962 0.000 0.000 -0.000 3/24300 570.0 0.289 0.289 0.945 0.000 0.000 -0.000 3/24300 580.0 0.284 0.284 0.929 0.000 0.000 -0.000 3/24300 590.0 0.279 0.279 0.914 0.000 0.000 -0.000 3/24300 600.0 0.274 0.274 0.899 0.000 0.000 -0.000 3/24300 610.0 0.270 0.270 0.884 0.000 0.000 -0.000 3/24300 620.0 0.266 0.266 0.870 0.000 0.000 -0.000 3/24300 630.0 0.262 0.262 0.857 0.000 0.000 -0.000 3/24300 640.0 0.257 0.257 0.843 0.000 0.000 -0.000 3/24300 650.0 0.254 0.254 0.831 0.000 0.000 -0.000 3/24300 660.0 0.250 0.250 0.818 0.000 0.000 -0.000 3/24300 670.0 0.246 0.246 0.806 0.000 0.000 -0.000 3/24300 680.0 0.243 0.243 0.795 0.000 0.000 -0.000 3/24300 690.0 0.239 0.239 0.783 0.000 0.000 -0.000 3/24300 700.0 0.236 0.236 0.772 0.000 0.000 -0.000 3/24300 710.0 0.232 0.232 0.761 0.000 0.000 -0.000 3/24300 720.0 0.229 0.229 0.751 0.000 0.000 -0.000 3/24300 730.0 0.226 0.226 0.741 0.000 0.000 -0.000 3/24300 740.0 0.223 0.223 0.731 0.000 0.000 -0.000 3/24300 750.0 0.220 0.220 0.721 0.000 0.000 -0.000 3/24300 760.0 0.217 0.217 0.712 0.000 0.000 -0.000 3/24300 770.0 0.214 0.214 0.703 0.000 0.000 -0.000 3/24300 780.0 0.212 0.212 0.694 0.000 0.000 -0.000 3/24300 790.0 0.209 0.209 0.685 0.000 0.000 -0.000 3/24300 800.0 0.206 0.206 0.677 0.000 0.000 -0.000 3/24300 810.0 0.204 0.204 0.668 0.000 0.000 -0.000 3/24300 820.0 0.202 0.202 0.660 0.000 0.000 -0.000 3/24300 830.0 0.199 0.199 0.652 0.000 0.000 -0.000 3/24300 840.0 0.197 0.197 0.645 0.000 0.000 -0.000 3/24300 850.0 0.194 0.194 0.637 0.000 0.000 -0.000 3/24300 860.0 0.192 0.192 0.630 0.000 0.000 -0.000 3/24300 870.0 0.190 0.190 0.623 0.000 0.000 -0.000 3/24300 880.0 0.188 0.188 0.616 0.000 0.000 -0.000 3/24300 890.0 0.186 0.186 0.609 0.000 0.000 -0.000 3/24300 900.0 0.184 0.184 0.602 0.000 0.000 -0.000 3/24300 910.0 0.182 0.182 0.596 0.000 0.000 -0.000 3/24300 920.0 0.180 0.180 0.589 0.000 0.000 -0.000 3/24300 930.0 0.178 0.178 0.583 0.000 0.000 -0.000 3/24300 940.0 0.176 0.176 0.577 0.000 0.000 -0.000 3/24300 950.0 0.174 0.174 0.571 0.000 0.000 -0.000 3/24300 960.0 0.172 0.172 0.565 0.000 0.000 -0.000 3/24300 970.0 0.171 0.171 0.559 0.000 0.000 -0.000 3/24300 980.0 0.169 0.169 0.553 0.000 0.000 -0.000 3/24300 990.0 0.167 0.167 0.548 0.000 0.000 -0.000 3/24300 1000.0 0.165 0.165 0.542 0.000 0.000 -0.000 3/24300 Thermal conductivity related properties were written into "kappa-m9910.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:55:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|