----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:17:03]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.224802420000001 3.224802420000001 5.120826855000000 b 3.224802420000001 -3.224802420000001 5.120826855000000 c 3.224802420000001 3.224802420000001 -5.120826855000000 Atomic positions (fractional): *1 O 0.05462597839781 0.43801361111307 0.08496993591743 15.999 2 O 0.71965604248038 0.30462597839781 0.11661236728474 15.999 3 O 0.18801361111307 0.60304367519564 0.88338763271526 15.999 4 O 0.35304367519564 0.96965604248038 0.91503006408257 15.999 5 O 0.69537402160219 0.81198638888693 0.41503006408257 15.999 6 O 0.03034395751962 0.94537402160219 0.38338763271526 15.999 7 O 0.39695632480436 0.28034395751962 0.58496993591743 15.999 8 O 0.56198638888693 0.64695632480436 0.61661236728474 15.999 *9 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 10 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *11 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 12 Au 0.37500000000000 0.12500000000000 0.75000000000000 196.967 13 Au 0.87500000000000 0.62500000000000 0.25000000000000 196.967 14 Au 0.37500000000000 0.62500000000000 0.25000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.449604840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.449604840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.241653710000000 Atomic positions (fractional): *1 O 0.23417878431635 0.85079115160109 0.20383482679673 15.999 > 1 2 O 0.85079115160109 0.26582121568365 0.45383482679673 15.999 > 2 3 O 0.14920884839891 0.73417878431635 0.45383482679673 15.999 > 3 4 O 0.76582121568365 0.14920884839891 0.20383482679673 15.999 > 4 5 O 0.76582121568365 0.64920884839891 0.04616517320327 15.999 > 5 6 O 0.64920884839891 0.73417878431635 0.29616517320327 15.999 > 6 7 O 0.23417878431635 0.35079115160108 0.04616517320327 15.999 > 7 8 O 0.35079115160108 0.26582121568365 0.29616517320327 15.999 > 8 9 O 0.73417878431635 0.35079115160108 0.70383482679673 15.999 > 1 10 O 0.35079115160108 0.76582121568365 0.95383482679673 15.999 > 2 11 O 0.64920884839891 0.23417878431635 0.95383482679673 15.999 > 3 12 O 0.26582121568365 0.64920884839891 0.70383482679673 15.999 > 4 13 O 0.26582121568365 0.14920884839891 0.54616517320327 15.999 > 5 14 O 0.14920884839891 0.23417878431635 0.79616517320327 15.999 > 6 15 O 0.73417878431635 0.85079115160109 0.54616517320327 15.999 > 7 16 O 0.85079115160109 0.76582121568365 0.79616517320327 15.999 > 8 *17 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 9 18 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 10 19 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 9 20 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 10 *21 Au 0.50000000000000 0.25000000000000 0.12500000000000 196.967 > 11 22 Au 0.75000000000000 0.00000000000000 0.37500000000000 196.967 > 12 23 Au 0.50000000000000 0.75000000000000 0.12500000000000 196.967 > 13 24 Au 0.25000000000000 0.00000000000000 0.37500000000000 196.967 > 14 25 Au 0.00000000000000 0.75000000000000 0.62500000000000 196.967 > 11 26 Au 0.25000000000000 0.50000000000000 0.87500000000000 196.967 > 12 27 Au 0.00000000000000 0.25000000000000 0.62500000000000 196.967 > 13 28 Au 0.75000000000000 0.50000000000000 0.87500000000000 196.967 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.899209680000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.899209680000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.241653710000000 Atomic positions (fractional): *1 O 0.11708939215817 0.42539557580054 0.20383482679673 15.999 > 1 2 O 0.61708939215817 0.42539557580054 0.20383482679673 15.999 > 1 3 O 0.11708939215817 0.92539557580054 0.20383482679673 15.999 > 1 4 O 0.61708939215817 0.92539557580054 0.20383482679673 15.999 > 1 5 O 0.42539557580054 0.13291060784183 0.45383482679673 15.999 > 2 6 O 0.92539557580054 0.13291060784183 0.45383482679673 15.999 > 2 7 O 0.42539557580054 0.63291060784183 0.45383482679673 15.999 > 2 8 O 0.92539557580054 0.63291060784183 0.45383482679673 15.999 > 2 9 O 0.07460442419946 0.36708939215817 0.45383482679673 15.999 > 3 10 O 0.57460442419946 0.36708939215817 0.45383482679673 15.999 > 3 11 O 0.07460442419946 0.86708939215817 0.45383482679673 15.999 > 3 12 O 0.57460442419946 0.86708939215817 0.45383482679673 15.999 > 3 13 O 0.38291060784183 0.07460442419946 0.20383482679673 15.999 > 4 14 O 0.88291060784183 0.07460442419946 0.20383482679673 15.999 > 4 15 O 0.38291060784183 0.57460442419946 0.20383482679673 15.999 > 4 16 O 0.88291060784183 0.57460442419946 0.20383482679673 15.999 > 4 17 O 0.38291060784183 0.32460442419946 0.04616517320327 15.999 > 5 18 O 0.88291060784183 0.32460442419946 0.04616517320327 15.999 > 5 19 O 0.38291060784183 0.82460442419946 0.04616517320327 15.999 > 5 20 O 0.88291060784183 0.82460442419946 0.04616517320327 15.999 > 5 21 O 0.32460442419946 0.36708939215817 0.29616517320327 15.999 > 6 22 O 0.82460442419946 0.36708939215817 0.29616517320327 15.999 > 6 23 O 0.32460442419946 0.86708939215817 0.29616517320327 15.999 > 6 24 O 0.82460442419946 0.86708939215817 0.29616517320327 15.999 > 6 25 O 0.11708939215817 0.17539557580054 0.04616517320327 15.999 > 7 26 O 0.61708939215817 0.17539557580054 0.04616517320327 15.999 > 7 27 O 0.11708939215817 0.67539557580054 0.04616517320327 15.999 > 7 28 O 0.61708939215817 0.67539557580054 0.04616517320327 15.999 > 7 29 O 0.17539557580054 0.13291060784183 0.29616517320327 15.999 > 8 30 O 0.67539557580054 0.13291060784183 0.29616517320327 15.999 > 8 31 O 0.17539557580054 0.63291060784183 0.29616517320327 15.999 > 8 32 O 0.67539557580054 0.63291060784183 0.29616517320327 15.999 > 8 33 O 0.36708939215817 0.17539557580054 0.70383482679673 15.999 > 1 34 O 0.86708939215817 0.17539557580054 0.70383482679673 15.999 > 1 35 O 0.36708939215817 0.67539557580054 0.70383482679673 15.999 > 1 36 O 0.86708939215817 0.67539557580054 0.70383482679673 15.999 > 1 37 O 0.17539557580054 0.38291060784183 0.95383482679673 15.999 > 2 38 O 0.67539557580054 0.38291060784183 0.95383482679673 15.999 > 2 39 O 0.17539557580054 0.88291060784183 0.95383482679673 15.999 > 2 40 O 0.67539557580054 0.88291060784183 0.95383482679673 15.999 > 2 41 O 0.32460442419946 0.11708939215817 0.95383482679673 15.999 > 3 42 O 0.82460442419946 0.11708939215817 0.95383482679673 15.999 > 3 43 O 0.32460442419946 0.61708939215817 0.95383482679673 15.999 > 3 44 O 0.82460442419946 0.61708939215817 0.95383482679673 15.999 > 3 45 O 0.13291060784183 0.32460442419946 0.70383482679673 15.999 > 4 46 O 0.63291060784183 0.32460442419946 0.70383482679673 15.999 > 4 47 O 0.13291060784183 0.82460442419946 0.70383482679673 15.999 > 4 48 O 0.63291060784183 0.82460442419946 0.70383482679673 15.999 > 4 49 O 0.13291060784183 0.07460442419946 0.54616517320327 15.999 > 5 50 O 0.63291060784183 0.07460442419946 0.54616517320327 15.999 > 5 51 O 0.13291060784183 0.57460442419946 0.54616517320327 15.999 > 5 52 O 0.63291060784183 0.57460442419946 0.54616517320327 15.999 > 5 53 O 0.07460442419946 0.11708939215817 0.79616517320327 15.999 > 6 54 O 0.57460442419946 0.11708939215817 0.79616517320327 15.999 > 6 55 O 0.07460442419946 0.61708939215817 0.79616517320327 15.999 > 6 56 O 0.57460442419946 0.61708939215817 0.79616517320327 15.999 > 6 57 O 0.36708939215817 0.42539557580054 0.54616517320327 15.999 > 7 58 O 0.86708939215817 0.42539557580054 0.54616517320327 15.999 > 7 59 O 0.36708939215817 0.92539557580054 0.54616517320327 15.999 > 7 60 O 0.86708939215817 0.92539557580054 0.54616517320327 15.999 > 7 61 O 0.42539557580054 0.38291060784183 0.79616517320327 15.999 > 8 62 O 0.92539557580054 0.38291060784183 0.79616517320327 15.999 > 8 63 O 0.42539557580054 0.88291060784183 0.79616517320327 15.999 > 8 64 O 0.92539557580054 0.88291060784183 0.79616517320327 15.999 > 8 *65 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 9 66 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 9 67 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 9 68 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 9 69 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 10 70 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 10 71 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 10 72 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 10 73 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 9 74 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 9 75 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 9 76 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 9 77 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 10 78 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 10 79 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 10 80 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 10 *81 Au 0.25000000000000 0.12500000000000 0.12500000000000 196.967 > 11 82 Au 0.75000000000000 0.12500000000000 0.12500000000000 196.967 > 11 83 Au 0.25000000000000 0.62500000000000 0.12500000000000 196.967 > 11 84 Au 0.75000000000000 0.62500000000000 0.12500000000000 196.967 > 11 85 Au 0.37500000000000 0.00000000000000 0.37500000000000 196.967 > 12 86 Au 0.87500000000000 0.00000000000000 0.37500000000000 196.967 > 12 87 Au 0.37500000000000 0.50000000000000 0.37500000000000 196.967 > 12 88 Au 0.87500000000000 0.50000000000000 0.37500000000000 196.967 > 12 89 Au 0.25000000000000 0.37500000000000 0.12500000000000 196.967 > 13 90 Au 0.75000000000000 0.37500000000000 0.12500000000000 196.967 > 13 91 Au 0.25000000000000 0.87500000000000 0.12500000000000 196.967 > 13 92 Au 0.75000000000000 0.87500000000000 0.12500000000000 196.967 > 13 93 Au 0.12500000000000 0.00000000000000 0.37500000000000 196.967 > 14 94 Au 0.62500000000000 0.00000000000000 0.37500000000000 196.967 > 14 95 Au 0.12500000000000 0.50000000000000 0.37500000000000 196.967 > 14 96 Au 0.62500000000000 0.50000000000000 0.37500000000000 196.967 > 14 97 Au 0.00000000000000 0.37500000000000 0.62500000000000 196.967 > 11 98 Au 0.50000000000000 0.37500000000000 0.62500000000000 196.967 > 11 99 Au 0.00000000000000 0.87500000000000 0.62500000000000 196.967 > 11 100 Au 0.50000000000000 0.87500000000000 0.62500000000000 196.967 > 11 101 Au 0.12500000000000 0.25000000000000 0.87500000000000 196.967 > 12 102 Au 0.62500000000000 0.25000000000000 0.87500000000000 196.967 > 12 103 Au 0.12500000000000 0.75000000000000 0.87500000000000 196.967 > 12 104 Au 0.62500000000000 0.75000000000000 0.87500000000000 196.967 > 12 105 Au 0.00000000000000 0.12500000000000 0.62500000000000 196.967 > 13 106 Au 0.50000000000000 0.12500000000000 0.62500000000000 196.967 > 13 107 Au 0.00000000000000 0.62500000000000 0.62500000000000 196.967 > 13 108 Au 0.50000000000000 0.62500000000000 0.62500000000000 196.967 > 13 109 Au 0.37500000000000 0.25000000000000 0.87500000000000 196.967 > 14 110 Au 0.87500000000000 0.25000000000000 0.87500000000000 196.967 > 14 111 Au 0.37500000000000 0.75000000000000 0.87500000000000 196.967 > 14 112 Au 0.87500000000000 0.75000000000000 0.87500000000000 196.967 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7225090 -0.0000003 0.0000000 0.0000003 5.7225090 0.0000000 0.0000000 0.0000000 7.5860098 -------------------------- Born effective charges -------------------------- 1 O -1.6369306 0.2322262 0.4587290 0.2935965 -1.3247176 -0.5552946 0.6390264 -0.5110537 -1.8213061 2 O -1.3247176 -0.2935965 -0.5552946 -0.2322262 -1.6369306 -0.4587290 -0.5110537 -0.6390264 -1.8213061 3 O -1.3247176 -0.2935965 0.5552946 -0.2322262 -1.6369306 0.4587290 0.5110537 0.6390264 -1.8213061 4 O -1.6369306 0.2322262 -0.4587290 0.2935965 -1.3247176 0.5552946 -0.6390264 0.5110537 -1.8213061 5 O -1.6369306 0.2322262 0.4587290 0.2935965 -1.3247176 -0.5552946 0.6390264 -0.5110537 -1.8213061 6 O -1.3247176 -0.2935965 -0.5552946 -0.2322262 -1.6369306 -0.4587290 -0.5110537 -0.6390264 -1.8213061 7 O -1.6369306 0.2322262 -0.4587290 0.2935965 -1.3247176 0.5552946 -0.6390264 0.5110537 -1.8213061 8 O -1.3247176 -0.2935965 0.5552946 -0.2322262 -1.6369306 0.4587290 0.5110537 0.6390264 -1.8213061 9 Ba 3.0114269 0.0298495 0.0000000 -0.0298495 3.0114269 0.0000000 0.0000000 0.0000000 2.6053329 10 Ba 3.0114269 0.0298495 0.0000000 -0.0298495 3.0114269 0.0000000 0.0000000 0.0000000 2.6053329 11 Au 2.5027687 -0.7456595 -0.3371354 -0.8385507 0.4091009 -0.7168961 0.4971797 -0.3065825 2.3399457 12 Au 0.4091009 0.8385507 0.7168961 0.7456595 2.5027687 -0.3371354 0.3065825 0.4971797 2.3399457 13 Au 2.5027687 -0.7456595 0.3371354 -0.8385507 0.4091009 0.7168961 -0.4971797 0.3065825 2.3399457 14 Au 0.4091009 0.8385507 -0.7168961 0.7456595 2.5027687 0.3371354 -0.3065825 -0.4971797 2.3399457 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 944 Number of blocks in projector: 944 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 118 Use standard eigh solver. Tree of FC basis block matrices: - (944, 924), data: False |-- (118, 115), data: True |-- (198, 194), data: True |-- (234, 229), data: True |-- (394, 386), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.280 Solver_block: 200 / 240 - Time: 0.286 Solver_block: 240 / 240 - Time: 0.140 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.720 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 944 Number of blocks in projector: 944 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 394 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 118 Use standard eigh solver. Tree of FC basis block matrices: - (944, 924), data: False |-- (118, 115), data: True |-- (198, 194), data: True |-- (234, 229), data: True |-- (394, 386), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:17:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:17:17]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.224802420000001 3.224802420000001 5.120826855000000 b 3.224802420000001 -3.224802420000001 5.120826855000000 c 3.224802420000001 3.224802420000001 -5.120826855000000 Atomic positions (fractional): 1 O 0.05462597839781 0.43801361111307 0.08496993591743 15.999 2 O 0.71965604248038 0.30462597839781 0.11661236728474 15.999 3 O 0.18801361111307 0.60304367519564 0.88338763271526 15.999 4 O 0.35304367519564 0.96965604248038 0.91503006408257 15.999 5 O 0.69537402160219 0.81198638888693 0.41503006408257 15.999 6 O 0.03034395751962 0.94537402160219 0.38338763271526 15.999 7 O 0.39695632480436 0.28034395751962 0.58496993591743 15.999 8 O 0.56198638888693 0.64695632480436 0.61661236728474 15.999 9 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 10 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 11 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 12 Au 0.37500000000000 0.12500000000000 0.75000000000000 196.967 13 Au 0.87500000000000 0.62500000000000 0.25000000000000 196.967 14 Au 0.37500000000000 0.62500000000000 0.25000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.899209680000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.899209680000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.241653710000000 Atomic positions (fractional): 1 O 0.11708939215817 0.42539557580054 0.20383482679673 15.999 > 1 2 O 0.61708939215817 0.42539557580054 0.20383482679673 15.999 > 1 3 O 0.11708939215817 0.92539557580054 0.20383482679673 15.999 > 1 4 O 0.61708939215817 0.92539557580054 0.20383482679673 15.999 > 1 5 O 0.42539557580054 0.13291060784183 0.45383482679673 15.999 > 5 6 O 0.92539557580054 0.13291060784183 0.45383482679673 15.999 > 5 7 O 0.42539557580054 0.63291060784183 0.45383482679673 15.999 > 5 8 O 0.92539557580054 0.63291060784183 0.45383482679673 15.999 > 5 9 O 0.07460442419946 0.36708939215817 0.45383482679673 15.999 > 9 10 O 0.57460442419946 0.36708939215817 0.45383482679673 15.999 > 9 11 O 0.07460442419946 0.86708939215817 0.45383482679673 15.999 > 9 12 O 0.57460442419946 0.86708939215817 0.45383482679673 15.999 > 9 13 O 0.38291060784183 0.07460442419946 0.20383482679673 15.999 > 13 14 O 0.88291060784183 0.07460442419946 0.20383482679673 15.999 > 13 15 O 0.38291060784183 0.57460442419946 0.20383482679673 15.999 > 13 16 O 0.88291060784183 0.57460442419946 0.20383482679673 15.999 > 13 17 O 0.38291060784183 0.32460442419946 0.04616517320327 15.999 > 17 18 O 0.88291060784183 0.32460442419946 0.04616517320327 15.999 > 17 19 O 0.38291060784183 0.82460442419946 0.04616517320327 15.999 > 17 20 O 0.88291060784183 0.82460442419946 0.04616517320327 15.999 > 17 21 O 0.32460442419946 0.36708939215817 0.29616517320327 15.999 > 21 22 O 0.82460442419946 0.36708939215817 0.29616517320327 15.999 > 21 23 O 0.32460442419946 0.86708939215817 0.29616517320327 15.999 > 21 24 O 0.82460442419946 0.86708939215817 0.29616517320327 15.999 > 21 25 O 0.11708939215817 0.17539557580054 0.04616517320327 15.999 > 25 26 O 0.61708939215817 0.17539557580054 0.04616517320327 15.999 > 25 27 O 0.11708939215817 0.67539557580054 0.04616517320327 15.999 > 25 28 O 0.61708939215817 0.67539557580054 0.04616517320327 15.999 > 25 29 O 0.17539557580054 0.13291060784183 0.29616517320327 15.999 > 29 30 O 0.67539557580054 0.13291060784183 0.29616517320327 15.999 > 29 31 O 0.17539557580054 0.63291060784183 0.29616517320327 15.999 > 29 32 O 0.67539557580054 0.63291060784183 0.29616517320327 15.999 > 29 33 O 0.36708939215817 0.17539557580054 0.70383482679673 15.999 > 1 34 O 0.86708939215817 0.17539557580054 0.70383482679673 15.999 > 1 35 O 0.36708939215817 0.67539557580054 0.70383482679673 15.999 > 1 36 O 0.86708939215817 0.67539557580054 0.70383482679673 15.999 > 1 37 O 0.17539557580054 0.38291060784183 0.95383482679673 15.999 > 5 38 O 0.67539557580054 0.38291060784183 0.95383482679673 15.999 > 5 39 O 0.17539557580054 0.88291060784183 0.95383482679673 15.999 > 5 40 O 0.67539557580054 0.88291060784183 0.95383482679673 15.999 > 5 41 O 0.32460442419946 0.11708939215817 0.95383482679673 15.999 > 9 42 O 0.82460442419946 0.11708939215817 0.95383482679673 15.999 > 9 43 O 0.32460442419946 0.61708939215817 0.95383482679673 15.999 > 9 44 O 0.82460442419946 0.61708939215817 0.95383482679673 15.999 > 9 45 O 0.13291060784183 0.32460442419946 0.70383482679673 15.999 > 13 46 O 0.63291060784183 0.32460442419946 0.70383482679673 15.999 > 13 47 O 0.13291060784183 0.82460442419946 0.70383482679673 15.999 > 13 48 O 0.63291060784183 0.82460442419946 0.70383482679673 15.999 > 13 49 O 0.13291060784183 0.07460442419946 0.54616517320327 15.999 > 17 50 O 0.63291060784183 0.07460442419946 0.54616517320327 15.999 > 17 51 O 0.13291060784183 0.57460442419946 0.54616517320327 15.999 > 17 52 O 0.63291060784183 0.57460442419946 0.54616517320327 15.999 > 17 53 O 0.07460442419946 0.11708939215817 0.79616517320327 15.999 > 21 54 O 0.57460442419946 0.11708939215817 0.79616517320327 15.999 > 21 55 O 0.07460442419946 0.61708939215817 0.79616517320327 15.999 > 21 56 O 0.57460442419946 0.61708939215817 0.79616517320327 15.999 > 21 57 O 0.36708939215817 0.42539557580054 0.54616517320327 15.999 > 25 58 O 0.86708939215817 0.42539557580054 0.54616517320327 15.999 > 25 59 O 0.36708939215817 0.92539557580054 0.54616517320327 15.999 > 25 60 O 0.86708939215817 0.92539557580054 0.54616517320327 15.999 > 25 61 O 0.42539557580054 0.38291060784183 0.79616517320327 15.999 > 29 62 O 0.92539557580054 0.38291060784183 0.79616517320327 15.999 > 29 63 O 0.42539557580054 0.88291060784183 0.79616517320327 15.999 > 29 64 O 0.92539557580054 0.88291060784183 0.79616517320327 15.999 > 29 65 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 65 66 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 65 67 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 65 68 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 65 69 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 69 70 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 69 71 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 69 72 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 69 73 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 65 74 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 65 75 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 65 76 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 65 77 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 69 78 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 69 79 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 69 80 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 69 81 Au 0.25000000000000 0.12500000000000 0.12500000000000 196.967 > 81 82 Au 0.75000000000000 0.12500000000000 0.12500000000000 196.967 > 81 83 Au 0.25000000000000 0.62500000000000 0.12500000000000 196.967 > 81 84 Au 0.75000000000000 0.62500000000000 0.12500000000000 196.967 > 81 85 Au 0.37500000000000 0.00000000000000 0.37500000000000 196.967 > 85 86 Au 0.87500000000000 0.00000000000000 0.37500000000000 196.967 > 85 87 Au 0.37500000000000 0.50000000000000 0.37500000000000 196.967 > 85 88 Au 0.87500000000000 0.50000000000000 0.37500000000000 196.967 > 85 89 Au 0.25000000000000 0.37500000000000 0.12500000000000 196.967 > 89 90 Au 0.75000000000000 0.37500000000000 0.12500000000000 196.967 > 89 91 Au 0.25000000000000 0.87500000000000 0.12500000000000 196.967 > 89 92 Au 0.75000000000000 0.87500000000000 0.12500000000000 196.967 > 89 93 Au 0.12500000000000 0.00000000000000 0.37500000000000 196.967 > 93 94 Au 0.62500000000000 0.00000000000000 0.37500000000000 196.967 > 93 95 Au 0.12500000000000 0.50000000000000 0.37500000000000 196.967 > 93 96 Au 0.62500000000000 0.50000000000000 0.37500000000000 196.967 > 93 97 Au 0.00000000000000 0.37500000000000 0.62500000000000 196.967 > 81 98 Au 0.50000000000000 0.37500000000000 0.62500000000000 196.967 > 81 99 Au 0.00000000000000 0.87500000000000 0.62500000000000 196.967 > 81 100 Au 0.50000000000000 0.87500000000000 0.62500000000000 196.967 > 81 101 Au 0.12500000000000 0.25000000000000 0.87500000000000 196.967 > 85 102 Au 0.62500000000000 0.25000000000000 0.87500000000000 196.967 > 85 103 Au 0.12500000000000 0.75000000000000 0.87500000000000 196.967 > 85 104 Au 0.62500000000000 0.75000000000000 0.87500000000000 196.967 > 85 105 Au 0.00000000000000 0.12500000000000 0.62500000000000 196.967 > 89 106 Au 0.50000000000000 0.12500000000000 0.62500000000000 196.967 > 89 107 Au 0.00000000000000 0.62500000000000 0.62500000000000 196.967 > 89 108 Au 0.50000000000000 0.62500000000000 0.62500000000000 196.967 > 89 109 Au 0.37500000000000 0.25000000000000 0.87500000000000 196.967 > 93 110 Au 0.87500000000000 0.25000000000000 0.87500000000000 196.967 > 93 111 Au 0.37500000000000 0.75000000000000 0.87500000000000 196.967 > 93 112 Au 0.87500000000000 0.75000000000000 0.87500000000000 196.967 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7225090 -0.0000003 0.0000000 0.0000003 5.7225090 0.0000000 0.0000000 0.0000000 7.5860098 -------------------------- Born effective charges -------------------------- 1 O -1.6369306 0.2322262 0.4587290 0.2935965 -1.3247176 -0.5552946 0.6390264 -0.5110537 -1.8213061 2 O -1.3247176 -0.2935965 -0.5552946 -0.2322262 -1.6369306 -0.4587290 -0.5110537 -0.6390264 -1.8213061 3 O -1.3247176 -0.2935965 0.5552946 -0.2322262 -1.6369306 0.4587290 0.5110537 0.6390264 -1.8213061 4 O -1.6369306 0.2322262 -0.4587290 0.2935965 -1.3247176 0.5552946 -0.6390264 0.5110537 -1.8213061 5 O -1.6369306 0.2322262 0.4587290 0.2935965 -1.3247176 -0.5552946 0.6390264 -0.5110537 -1.8213061 6 O -1.3247176 -0.2935965 -0.5552946 -0.2322262 -1.6369306 -0.4587290 -0.5110537 -0.6390264 -1.8213061 7 O -1.6369306 0.2322262 -0.4587290 0.2935965 -1.3247176 0.5552946 -0.6390264 0.5110537 -1.8213061 8 O -1.3247176 -0.2935965 0.5552946 -0.2322262 -1.6369306 0.4587290 0.5110537 0.6390264 -1.8213061 9 Ba 3.0114269 0.0298495 0.0000000 -0.0298495 3.0114269 0.0000000 0.0000000 0.0000000 2.6053329 10 Ba 3.0114269 0.0298495 0.0000000 -0.0298495 3.0114269 0.0000000 0.0000000 0.0000000 2.6053329 11 Au 2.5027687 -0.7456595 -0.3371354 -0.8385507 0.4091009 -0.7168961 0.4971797 -0.3065825 2.3399457 12 Au 0.4091009 0.8385507 0.7168961 0.7456595 2.5027687 -0.3371354 0.3065825 0.4971797 2.3399457 13 Au 2.5027687 -0.7456595 0.3371354 -0.8385507 0.4091009 0.7168961 -0.4971797 0.3065825 2.3399457 14 Au 0.4091009 0.8385507 -0.7168961 0.7456595 2.5027687 0.3371354 -0.3065825 -0.4971797 2.3399457 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) 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 23:17:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:17:31]------------------------- Compiled with OpenMP support (max 32 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.224802420000001 3.224802420000001 5.120826855000000 b 3.224802420000001 -3.224802420000001 5.120826855000000 c 3.224802420000001 3.224802420000001 -5.120826855000000 Atomic positions (fractional): 1 O 0.05462597839781 0.43801361111307 0.08496993591743 15.999 2 O 0.71965604248038 0.30462597839781 0.11661236728474 15.999 3 O 0.18801361111307 0.60304367519564 0.88338763271526 15.999 4 O 0.35304367519564 0.96965604248038 0.91503006408257 15.999 5 O 0.69537402160219 0.81198638888693 0.41503006408257 15.999 6 O 0.03034395751962 0.94537402160219 0.38338763271526 15.999 7 O 0.39695632480436 0.28034395751962 0.58496993591743 15.999 8 O 0.56198638888693 0.64695632480436 0.61661236728474 15.999 9 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 10 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 11 Au 0.37500000000000 0.62500000000000 0.75000000000000 196.967 12 Au 0.37500000000000 0.12500000000000 0.75000000000000 196.967 13 Au 0.87500000000000 0.62500000000000 0.25000000000000 196.967 14 Au 0.37500000000000 0.62500000000000 0.25000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.899209680000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.899209680000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.241653710000000 Atomic positions (fractional): 1 O 0.11708939215817 0.42539557580054 0.20383482679673 15.999 > 1 2 O 0.61708939215817 0.42539557580054 0.20383482679673 15.999 > 1 3 O 0.11708939215817 0.92539557580054 0.20383482679673 15.999 > 1 4 O 0.61708939215817 0.92539557580054 0.20383482679673 15.999 > 1 5 O 0.42539557580054 0.13291060784183 0.45383482679673 15.999 > 5 6 O 0.92539557580054 0.13291060784183 0.45383482679673 15.999 > 5 7 O 0.42539557580054 0.63291060784183 0.45383482679673 15.999 > 5 8 O 0.92539557580054 0.63291060784183 0.45383482679673 15.999 > 5 9 O 0.07460442419946 0.36708939215817 0.45383482679673 15.999 > 9 10 O 0.57460442419946 0.36708939215817 0.45383482679673 15.999 > 9 11 O 0.07460442419946 0.86708939215817 0.45383482679673 15.999 > 9 12 O 0.57460442419946 0.86708939215817 0.45383482679673 15.999 > 9 13 O 0.38291060784183 0.07460442419946 0.20383482679673 15.999 > 13 14 O 0.88291060784183 0.07460442419946 0.20383482679673 15.999 > 13 15 O 0.38291060784183 0.57460442419946 0.20383482679673 15.999 > 13 16 O 0.88291060784183 0.57460442419946 0.20383482679673 15.999 > 13 17 O 0.38291060784183 0.32460442419946 0.04616517320327 15.999 > 17 18 O 0.88291060784183 0.32460442419946 0.04616517320327 15.999 > 17 19 O 0.38291060784183 0.82460442419946 0.04616517320327 15.999 > 17 20 O 0.88291060784183 0.82460442419946 0.04616517320327 15.999 > 17 21 O 0.32460442419946 0.36708939215817 0.29616517320327 15.999 > 21 22 O 0.82460442419946 0.36708939215817 0.29616517320327 15.999 > 21 23 O 0.32460442419946 0.86708939215817 0.29616517320327 15.999 > 21 24 O 0.82460442419946 0.86708939215817 0.29616517320327 15.999 > 21 25 O 0.11708939215817 0.17539557580054 0.04616517320327 15.999 > 25 26 O 0.61708939215817 0.17539557580054 0.04616517320327 15.999 > 25 27 O 0.11708939215817 0.67539557580054 0.04616517320327 15.999 > 25 28 O 0.61708939215817 0.67539557580054 0.04616517320327 15.999 > 25 29 O 0.17539557580054 0.13291060784183 0.29616517320327 15.999 > 29 30 O 0.67539557580054 0.13291060784183 0.29616517320327 15.999 > 29 31 O 0.17539557580054 0.63291060784183 0.29616517320327 15.999 > 29 32 O 0.67539557580054 0.63291060784183 0.29616517320327 15.999 > 29 33 O 0.36708939215817 0.17539557580054 0.70383482679673 15.999 > 1 34 O 0.86708939215817 0.17539557580054 0.70383482679673 15.999 > 1 35 O 0.36708939215817 0.67539557580054 0.70383482679673 15.999 > 1 36 O 0.86708939215817 0.67539557580054 0.70383482679673 15.999 > 1 37 O 0.17539557580054 0.38291060784183 0.95383482679673 15.999 > 5 38 O 0.67539557580054 0.38291060784183 0.95383482679673 15.999 > 5 39 O 0.17539557580054 0.88291060784183 0.95383482679673 15.999 > 5 40 O 0.67539557580054 0.88291060784183 0.95383482679673 15.999 > 5 41 O 0.32460442419946 0.11708939215817 0.95383482679673 15.999 > 9 42 O 0.82460442419946 0.11708939215817 0.95383482679673 15.999 > 9 43 O 0.32460442419946 0.61708939215817 0.95383482679673 15.999 > 9 44 O 0.82460442419946 0.61708939215817 0.95383482679673 15.999 > 9 45 O 0.13291060784183 0.32460442419946 0.70383482679673 15.999 > 13 46 O 0.63291060784183 0.32460442419946 0.70383482679673 15.999 > 13 47 O 0.13291060784183 0.82460442419946 0.70383482679673 15.999 > 13 48 O 0.63291060784183 0.82460442419946 0.70383482679673 15.999 > 13 49 O 0.13291060784183 0.07460442419946 0.54616517320327 15.999 > 17 50 O 0.63291060784183 0.07460442419946 0.54616517320327 15.999 > 17 51 O 0.13291060784183 0.57460442419946 0.54616517320327 15.999 > 17 52 O 0.63291060784183 0.57460442419946 0.54616517320327 15.999 > 17 53 O 0.07460442419946 0.11708939215817 0.79616517320327 15.999 > 21 54 O 0.57460442419946 0.11708939215817 0.79616517320327 15.999 > 21 55 O 0.07460442419946 0.61708939215817 0.79616517320327 15.999 > 21 56 O 0.57460442419946 0.61708939215817 0.79616517320327 15.999 > 21 57 O 0.36708939215817 0.42539557580054 0.54616517320327 15.999 > 25 58 O 0.86708939215817 0.42539557580054 0.54616517320327 15.999 > 25 59 O 0.36708939215817 0.92539557580054 0.54616517320327 15.999 > 25 60 O 0.86708939215817 0.92539557580054 0.54616517320327 15.999 > 25 61 O 0.42539557580054 0.38291060784183 0.79616517320327 15.999 > 29 62 O 0.92539557580054 0.38291060784183 0.79616517320327 15.999 > 29 63 O 0.42539557580054 0.88291060784183 0.79616517320327 15.999 > 29 64 O 0.92539557580054 0.88291060784183 0.79616517320327 15.999 > 29 65 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 65 66 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 65 67 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 65 68 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 65 69 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 69 70 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 69 71 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 69 72 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 69 73 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 65 74 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 65 75 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 65 76 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 65 77 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 69 78 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 69 79 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 69 80 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 69 81 Au 0.25000000000000 0.12500000000000 0.12500000000000 196.967 > 81 82 Au 0.75000000000000 0.12500000000000 0.12500000000000 196.967 > 81 83 Au 0.25000000000000 0.62500000000000 0.12500000000000 196.967 > 81 84 Au 0.75000000000000 0.62500000000000 0.12500000000000 196.967 > 81 85 Au 0.37500000000000 0.00000000000000 0.37500000000000 196.967 > 85 86 Au 0.87500000000000 0.00000000000000 0.37500000000000 196.967 > 85 87 Au 0.37500000000000 0.50000000000000 0.37500000000000 196.967 > 85 88 Au 0.87500000000000 0.50000000000000 0.37500000000000 196.967 > 85 89 Au 0.25000000000000 0.37500000000000 0.12500000000000 196.967 > 89 90 Au 0.75000000000000 0.37500000000000 0.12500000000000 196.967 > 89 91 Au 0.25000000000000 0.87500000000000 0.12500000000000 196.967 > 89 92 Au 0.75000000000000 0.87500000000000 0.12500000000000 196.967 > 89 93 Au 0.12500000000000 0.00000000000000 0.37500000000000 196.967 > 93 94 Au 0.62500000000000 0.00000000000000 0.37500000000000 196.967 > 93 95 Au 0.12500000000000 0.50000000000000 0.37500000000000 196.967 > 93 96 Au 0.62500000000000 0.50000000000000 0.37500000000000 196.967 > 93 97 Au 0.00000000000000 0.37500000000000 0.62500000000000 196.967 > 81 98 Au 0.50000000000000 0.37500000000000 0.62500000000000 196.967 > 81 99 Au 0.00000000000000 0.87500000000000 0.62500000000000 196.967 > 81 100 Au 0.50000000000000 0.87500000000000 0.62500000000000 196.967 > 81 101 Au 0.12500000000000 0.25000000000000 0.87500000000000 196.967 > 85 102 Au 0.62500000000000 0.25000000000000 0.87500000000000 196.967 > 85 103 Au 0.12500000000000 0.75000000000000 0.87500000000000 196.967 > 85 104 Au 0.62500000000000 0.75000000000000 0.87500000000000 196.967 > 85 105 Au 0.00000000000000 0.12500000000000 0.62500000000000 196.967 > 89 106 Au 0.50000000000000 0.12500000000000 0.62500000000000 196.967 > 89 107 Au 0.00000000000000 0.62500000000000 0.62500000000000 196.967 > 89 108 Au 0.50000000000000 0.62500000000000 0.62500000000000 196.967 > 89 109 Au 0.37500000000000 0.25000000000000 0.87500000000000 196.967 > 93 110 Au 0.87500000000000 0.25000000000000 0.87500000000000 196.967 > 93 111 Au 0.37500000000000 0.75000000000000 0.87500000000000 196.967 > 93 112 Au 0.87500000000000 0.75000000000000 0.87500000000000 196.967 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7225090 -0.0000003 0.0000000 0.0000003 5.7225090 0.0000000 0.0000000 0.0000000 7.5860098 -------------------------- Born effective charges -------------------------- 1 O -1.6369306 0.2322262 0.4587290 0.2935965 -1.3247176 -0.5552946 0.6390264 -0.5110537 -1.8213061 2 O -1.3247176 -0.2935965 -0.5552946 -0.2322262 -1.6369306 -0.4587290 -0.5110537 -0.6390264 -1.8213061 3 O -1.3247176 -0.2935965 0.5552946 -0.2322262 -1.6369306 0.4587290 0.5110537 0.6390264 -1.8213061 4 O -1.6369306 0.2322262 -0.4587290 0.2935965 -1.3247176 0.5552946 -0.6390264 0.5110537 -1.8213061 5 O -1.6369306 0.2322262 0.4587290 0.2935965 -1.3247176 -0.5552946 0.6390264 -0.5110537 -1.8213061 6 O -1.3247176 -0.2935965 -0.5552946 -0.2322262 -1.6369306 -0.4587290 -0.5110537 -0.6390264 -1.8213061 7 O -1.6369306 0.2322262 -0.4587290 0.2935965 -1.3247176 0.5552946 -0.6390264 0.5110537 -1.8213061 8 O -1.3247176 -0.2935965 0.5552946 -0.2322262 -1.6369306 0.4587290 0.5110537 0.6390264 -1.8213061 9 Ba 3.0114269 0.0298495 0.0000000 -0.0298495 3.0114269 0.0000000 0.0000000 0.0000000 2.6053329 10 Ba 3.0114269 0.0298495 0.0000000 -0.0298495 3.0114269 0.0000000 0.0000000 0.0000000 2.6053329 11 Au 2.5027687 -0.7456595 -0.3371354 -0.8385507 0.4091009 -0.7168961 0.4971797 -0.3065825 2.3399457 12 Au 0.4091009 0.8385507 0.7168961 0.7456595 2.5027687 -0.3371354 0.3065825 0.4971797 2.3399457 13 Au 2.5027687 -0.7456595 0.3371354 -0.8385507 0.4091009 0.7168961 -0.4971797 0.3065825 2.3399457 14 Au 0.4091009 0.8385507 -0.7168961 0.7456595 2.5027687 0.3371354 -0.3065825 -0.4971797 2.3399457 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 8 80 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.70, Number of G-points: 299, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/102) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 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 2.573 ( 0.000 0.000 0.000) 0.000 2.948 ( -0.000 0.000 -0.000) 0.000 3.070 ( 0.000 0.000 -0.000) 0.000 3.070 ( 0.000 0.000 0.000) 0.000 3.243 ( -0.000 0.000 0.000) 0.000 3.243 ( 0.000 -0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 -0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 -0.000) 0.000 3.475 ( -0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 -0.000) 0.000 5.665 ( 0.000 0.000 -0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 -0.000 0.000) 0.000 6.728 ( 0.000 0.000 -0.000) 0.000 6.728 ( 0.000 0.000 -0.000) 0.000 6.997 ( 0.000 0.000 -0.000) 0.000 7.696 ( 0.000 -0.000 -0.000) 0.000 9.044 ( 0.000 0.000 0.000) 0.000 9.044 ( 0.000 0.000 0.000) 0.000 9.369 ( 0.000 0.000 0.000) 0.000 9.901 ( 0.000 -0.000 0.000) 0.000 13.006 ( 0.000 0.000 0.000) 0.000 13.384 ( 0.000 0.000 0.000) 0.000 13.384 ( 0.000 0.000 -0.000) 0.000 14.356 ( -0.000 -0.000 0.000) 0.000 15.853 ( 0.000 -0.000 0.000) 0.000 16.227 ( 0.000 -0.000 0.000) 0.000 16.227 ( 0.000 0.000 0.000) 0.000 16.793 ( 0.000 -0.000 0.000) 0.000 17.778 ( 0.000 -0.000 0.000) 0.000 18.029 ( 0.000 0.000 0.000) 0.000 18.029 ( 0.000 0.000 0.000) 0.000 18.389 ( 0.000 0.000 -0.000) 0.000 18.481 ( 0.000 0.000 0.000) 0.000 18.613 ( 0.000 -0.000 0.000) 0.000 18.613 ( 0.000 0.000 0.000) 0.000 18.808 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/102) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 24.028 0.112 -0.000) 24.028 0.566 ( 14.556 14.621 -0.000) 20.631 1.008 ( 19.825 31.009 0.000) 36.804 2.607 ( 1.385 1.942 -0.000) 2.385 2.774 ( -7.950 -9.417 0.000) 12.324 2.944 ( -8.456 -9.832 0.000) 12.968 2.989 ( -5.639 -2.022 0.000) 5.990 3.142 ( -4.584 0.886 0.000) 4.669 3.366 ( -4.735 -2.667 0.000) 5.435 3.421 ( 0.676 -1.118 -0.000) 1.306 3.434 ( -2.202 4.708 0.000) 5.197 3.480 ( 3.735 -1.526 -0.000) 4.035 3.505 ( 9.888 1.068 -0.000) 9.946 3.558 ( -5.136 -2.947 0.000) 5.921 4.330 ( 1.438 1.081 -0.000) 1.799 5.526 ( -5.743 -7.920 0.000) 9.783 5.623 ( -2.616 -0.184 0.000) 2.623 5.984 ( 5.604 5.074 -0.000) 7.560 6.741 ( 0.122 -1.707 -0.000) 1.712 6.855 ( 4.391 7.668 0.000) 8.836 6.991 ( 1.950 0.411 -0.000) 1.993 7.727 ( 1.138 2.863 0.000) 3.081 9.023 ( 2.207 -5.311 -0.000) 5.752 9.303 ( -3.254 -3.247 0.000) 4.597 9.404 ( -2.280 3.756 0.000) 4.394 9.827 ( -3.819 -3.663 0.000) 5.291 13.039 ( 2.065 1.418 -0.000) 2.505 13.366 ( -0.515 -0.944 -0.000) 1.075 13.461 ( 4.112 4.034 -0.000) 5.760 14.241 ( -4.816 -4.954 0.000) 6.909 15.785 ( -3.821 -3.691 0.000) 5.312 16.182 ( -8.820 -0.098 0.000) 8.821 16.583 ( 6.105 -1.312 -0.000) 6.244 16.718 ( -3.463 -3.254 0.000) 4.752 17.801 ( 1.134 0.978 -0.000) 1.498 17.997 ( -0.931 -1.606 -0.000) 1.856 18.093 ( 2.741 3.526 -0.000) 4.466 18.425 ( 1.613 1.395 -0.000) 2.133 18.461 ( 0.847 -1.574 -0.000) 1.788 18.667 ( 0.277 3.625 0.000) 3.635 18.833 ( 1.123 1.176 -0.000) 1.626 19.426 ( -1.760 -3.032 -0.000) 3.506 ======================= Grid point 2 (3/102) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 21.720 -1.086 -0.000) 21.747 1.128 ( 14.298 14.302 -0.000) 20.223 1.933 ( 17.596 25.018 -0.000) 30.586 2.359 ( -9.447 -12.204 0.000) 15.433 2.570 ( -13.593 -2.091 0.000) 13.752 2.729 ( 1.348 1.436 -0.000) 1.970 2.791 ( -7.940 -4.267 0.000) 9.014 3.126 ( 1.664 1.352 -0.000) 2.144 3.150 ( -9.134 -4.950 0.000) 10.389 3.306 ( -1.323 -11.330 -0.000) 11.407 3.438 ( -1.912 0.951 0.000) 2.135 3.446 ( -2.776 2.371 0.000) 3.650 3.541 ( 0.650 2.264 0.000) 2.356 3.691 ( 7.000 1.240 -0.000) 7.109 4.315 ( -1.429 -3.598 -0.000) 3.871 5.178 ( -10.339 -11.394 0.000) 15.386 5.622 ( 0.633 2.622 0.000) 2.697 6.195 ( 5.681 5.423 -0.000) 7.854 6.588 ( -6.259 -6.590 0.000) 9.089 7.047 ( 2.679 2.891 -0.000) 3.942 7.232 ( 10.508 9.925 -0.000) 14.455 7.881 ( 3.809 8.126 0.000) 8.975 8.903 ( 0.847 -9.769 -0.000) 9.806 9.151 ( -3.835 -3.758 0.000) 5.369 9.433 ( -2.846 3.344 0.000) 4.391 9.619 ( -7.398 -6.361 0.000) 9.756 13.139 ( 3.891 2.615 -0.000) 4.688 13.348 ( 0.316 -0.464 -0.000) 0.562 13.713 ( 10.305 7.866 -0.000) 12.964 14.080 ( -1.835 -2.543 0.000) 3.136 15.531 ( -9.876 -9.332 0.000) 13.588 15.853 ( -16.587 -6.518 0.000) 17.821 16.595 ( -2.971 -1.292 0.000) 3.239 16.719 ( 6.718 -0.412 -0.000) 6.731 17.850 ( 1.820 1.043 -0.000) 2.097 17.960 ( 0.202 -1.074 -0.000) 1.093 18.251 ( 3.223 5.861 0.000) 6.689 18.469 ( 2.147 -1.080 -0.000) 2.403 18.484 ( 2.543 0.653 -0.000) 2.625 18.731 ( -0.643 3.296 0.000) 3.358 18.877 ( 0.693 1.012 0.000) 1.227 19.289 ( -4.131 -5.125 0.000) 6.583 ======================= Grid point 3 (4/102) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 20.156 -1.353 -0.000) 20.202 1.642 ( 11.409 10.103 -0.000) 15.240 2.032 ( -9.765 -0.420 0.000) 9.774 2.261 ( -11.267 -0.717 0.000) 11.290 2.314 ( -4.025 -7.150 -0.000) 8.206 2.767 ( 4.006 7.092 0.000) 8.145 2.775 ( 0.305 0.910 0.000) 0.960 2.817 ( -9.407 -10.355 0.000) 13.990 3.160 ( 0.705 4.694 0.000) 4.746 3.276 ( 6.431 3.454 -0.000) 7.300 3.447 ( -0.385 1.981 0.000) 2.018 3.448 ( 2.659 -0.373 -0.000) 2.685 3.579 ( -2.479 3.188 0.000) 4.038 3.837 ( 2.412 3.913 0.000) 4.597 4.138 ( -1.673 -9.462 -0.000) 9.609 4.709 ( -13.240 -12.533 0.000) 18.231 5.752 ( 4.370 5.559 -0.000) 7.072 6.298 ( -8.100 -8.038 0.000) 11.412 6.436 ( 7.008 7.464 -0.000) 10.238 7.031 ( -3.194 -5.213 -0.000) 6.113 7.659 ( 11.240 11.021 -0.000) 15.742 8.129 ( 0.148 9.100 0.000) 9.101 8.737 ( 4.721 -9.103 -0.000) 10.254 9.075 ( -0.094 0.119 0.000) 0.151 9.310 ( -9.729 -6.983 0.000) 11.976 9.389 ( -4.505 -0.858 0.000) 4.586 13.263 ( 3.108 2.372 -0.000) 3.910 13.353 ( 0.596 -0.393 -0.000) 0.714 14.141 ( 6.527 5.018 -0.000) 8.233 14.158 ( 16.655 10.275 -0.000) 19.570 15.063 ( -14.269 -13.130 0.000) 19.391 15.339 ( -19.768 -9.271 0.000) 21.834 16.585 ( -0.555 3.618 0.000) 3.660 16.768 ( 2.564 -4.051 -0.000) 4.795 17.909 ( 2.015 1.009 -0.000) 2.253 17.961 ( 0.898 -0.427 -0.000) 0.994 18.386 ( -1.282 5.050 0.000) 5.210 18.473 ( 1.408 -2.479 -0.000) 2.851 18.594 ( 7.613 1.750 -0.000) 7.812 18.779 ( -0.426 2.956 0.000) 2.987 18.887 ( -0.781 0.085 0.000) 0.786 19.080 ( -6.096 -5.790 0.000) 8.408 ======================= Grid point 4 (5/102) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -16.504 0.743 0.000) 16.520 1.651 ( 16.504 -0.743 -0.000) 16.520 2.056 ( -3.502 -6.273 -0.000) 7.184 2.056 ( 3.502 6.273 0.000) 7.184 2.376 ( -7.446 -14.059 -0.000) 15.909 2.376 ( 7.446 14.059 0.000) 15.909 2.807 ( -1.778 -0.482 0.000) 1.843 2.807 ( 1.778 0.482 -0.000) 1.843 3.351 ( 0.008 -2.605 -0.000) 2.605 3.351 ( -0.008 2.605 0.000) 2.605 3.528 ( -1.099 -2.053 -0.000) 2.328 3.528 ( 1.099 2.053 0.000) 2.328 3.682 ( -7.383 -11.070 -0.000) 13.306 3.682 ( 7.383 11.070 0.000) 13.306 4.235 ( -12.363 -8.142 0.000) 14.803 4.235 ( 12.363 8.142 -0.000) 14.803 5.994 ( -7.117 -7.466 0.000) 10.315 5.994 ( 7.117 7.466 -0.000) 10.315 6.757 ( -7.945 -9.531 0.000) 12.408 6.757 ( 7.945 9.531 -0.000) 12.408 8.046 ( -9.929 -5.869 0.000) 11.534 8.046 ( 9.929 5.869 -0.000) 11.534 8.890 ( -12.312 -4.616 0.000) 13.149 8.890 ( 12.312 4.616 -0.000) 13.149 9.245 ( -4.493 -3.374 0.000) 5.619 9.245 ( 4.493 3.374 -0.000) 5.619 13.337 ( -0.817 -1.335 -0.000) 1.566 13.337 ( 0.817 1.335 0.000) 1.566 14.493 ( -9.986 -9.694 0.000) 13.917 14.493 ( 9.986 9.694 -0.000) 13.917 14.770 ( -16.733 -8.702 0.000) 18.860 14.770 ( 16.733 8.702 -0.000) 18.860 16.684 ( -0.031 -5.973 -0.000) 5.973 16.684 ( 0.031 5.973 0.000) 5.973 17.956 ( -0.680 -0.743 0.000) 1.008 17.956 ( 0.680 0.743 -0.000) 1.008 18.435 ( 1.363 -3.677 -0.000) 3.922 18.435 ( -1.363 3.677 0.000) 3.922 18.794 ( -6.609 0.257 0.000) 6.614 18.794 ( 6.609 -0.257 -0.000) 6.614 18.877 ( -0.521 -3.120 -0.000) 3.163 18.877 ( 0.521 3.120 0.000) 3.163 ======================= Grid point 9 (6/102) ======================= q-point: (-0.39 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 7.460 -13.582 -11.400) 19.237 1.509 ( 0.240 -16.330 -12.467) 20.546 2.129 ( 0.185 6.959 7.900) 10.530 2.166 ( -1.549 12.174 3.861) 12.865 2.421 ( -2.160 14.774 7.173) 16.565 2.593 ( -4.228 -11.076 -11.842) 16.757 2.893 ( 0.454 2.344 1.631) 2.892 3.057 ( 1.120 -1.452 1.845) 2.601 3.159 ( 2.230 2.707 1.587) 3.849 3.237 ( -1.037 -0.760 2.992) 3.257 3.367 ( -3.872 0.147 -9.001) 9.799 3.617 ( -1.561 -5.535 1.978) 6.082 3.670 ( 1.145 -4.842 -4.777) 6.897 3.827 ( 2.081 -1.015 -6.357) 6.765 4.088 ( 0.644 -0.632 9.028) 9.073 4.928 ( 2.275 11.903 17.130) 20.983 5.333 ( -2.054 1.629 3.676) 4.515 6.219 ( -0.295 0.204 -4.353) 4.367 6.522 ( 0.591 2.932 4.644) 5.524 7.212 ( -0.316 -3.074 -4.262) 5.264 7.620 ( 1.389 -10.874 -13.185) 17.147 7.995 ( -2.233 -4.304 -8.801) 10.048 8.729 ( -1.767 6.629 10.045) 12.165 8.956 ( 6.978 2.852 6.530) 9.973 9.303 ( -4.699 2.131 3.962) 6.505 9.515 ( 0.464 -0.053 3.077) 3.112 13.099 ( 0.591 2.944 -0.096) 3.004 13.363 ( -0.914 1.773 -0.282) 2.015 14.178 ( 12.157 -9.752 -17.718) 23.597 14.296 ( -10.651 -4.326 -14.525) 18.523 15.209 ( -3.132 6.124 14.542) 16.087 15.463 ( 2.565 13.212 24.232) 27.719 16.167 ( -1.549 -0.986 4.892) 5.225 16.703 ( 1.040 -2.309 0.996) 2.721 17.885 ( 0.445 0.080 -1.507) 1.573 18.168 ( -0.092 -0.415 -1.234) 1.305 18.215 ( -1.005 -1.237 -3.221) 3.594 18.592 ( 1.463 -4.452 -0.787) 4.751 18.684 ( 2.890 1.884 -4.916) 6.006 18.824 ( -3.868 -1.661 -5.948) 7.287 18.887 ( 0.444 -1.080 -0.839) 1.438 19.219 ( -0.033 5.950 6.079) 8.507 ======================= Grid point 10 (7/102) ======================= q-point: (-0.39 -0.01 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 1.059 -14.482 -12.489) 19.153 1.302 ( 10.002 -14.578 -13.443) 22.210 2.193 ( -3.858 1.284 -2.113) 4.583 2.370 ( 2.558 4.887 -8.695) 10.297 2.465 ( 3.445 5.259 -0.462) 6.304 2.684 ( -1.469 12.442 1.550) 12.624 2.871 ( -9.064 -0.038 5.726) 10.721 2.956 ( -6.191 1.665 2.906) 7.039 3.220 ( 1.686 0.157 4.969) 5.249 3.248 ( 2.453 -0.593 5.401) 5.961 3.359 ( 4.460 -1.913 -5.927) 7.661 3.491 ( -1.240 -0.156 -1.806) 2.196 3.578 ( -1.318 -6.508 -2.299) 7.027 3.843 ( 3.937 -2.016 1.133) 4.566 4.052 ( -0.960 -3.160 8.037) 8.689 5.148 ( -3.871 7.913 13.454) 16.081 5.341 ( 1.930 1.311 9.751) 10.026 6.259 ( 0.050 2.682 -11.345) 11.658 6.554 ( -2.097 2.012 9.746) 10.170 7.176 ( 2.674 -2.249 -9.650) 10.263 7.382 ( -1.256 -9.431 -13.106) 16.195 7.986 ( 6.221 -3.093 -10.734) 12.786 8.754 ( -5.437 3.654 9.426) 11.478 9.144 ( 5.254 -3.521 3.887) 7.423 9.232 ( -3.489 6.231 9.222) 11.664 9.511 ( -1.285 0.309 7.605) 7.719 13.191 ( -0.469 2.886 -4.805) 5.625 13.426 ( 3.158 4.794 -0.433) 5.757 13.877 ( -7.591 -9.762 -16.910) 20.949 14.384 ( 9.780 -3.169 -10.902) 14.984 15.173 ( -11.232 9.503 18.897) 23.949 15.776 ( 3.657 7.497 18.037) 19.872 16.124 ( 2.120 -4.127 10.748) 11.707 16.642 ( 0.639 -3.979 5.913) 7.155 17.918 ( 1.367 0.372 -3.680) 3.943 18.145 ( 0.141 -1.823 -2.185) 2.850 18.197 ( 0.819 0.024 -4.438) 4.513 18.525 ( -0.711 -2.451 -0.979) 2.734 18.710 ( -4.151 -0.812 -7.162) 8.318 18.782 ( 2.976 1.196 -3.338) 4.629 18.878 ( 0.861 -0.875 -2.940) 3.186 19.306 ( -5.392 8.045 5.104) 10.947 ======================= Grid point 11 (8/102) ======================= q-point: (-0.39 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 8.129 -2.288 -15.670) 17.800 1.305 ( 13.664 -8.663 -14.482) 21.713 2.160 ( -2.110 1.783 -1.544) 3.165 2.455 ( -3.509 1.762 -9.641) 10.410 2.497 ( -4.691 -4.645 -1.573) 6.786 2.769 ( -8.026 -2.606 6.471) 10.634 2.827 ( 2.521 9.221 5.880) 11.223 2.884 ( -2.795 6.142 4.648) 8.194 3.216 ( -1.962 -1.907 0.613) 2.804 3.250 ( 0.706 -1.100 4.250) 4.446 3.436 ( 4.949 -2.098 -3.926) 6.657 3.519 ( 3.617 1.034 1.740) 4.144 3.564 ( 2.572 2.275 -2.001) 3.974 3.808 ( 2.039 -6.915 -6.486) 9.698 4.026 ( 1.250 2.288 12.854) 13.116 5.096 ( -9.832 3.055 12.790) 16.419 5.391 ( 0.533 -1.209 10.666) 10.747 6.267 ( -2.382 -0.081 -11.953) 12.188 6.538 ( -2.640 2.099 9.978) 10.532 7.194 ( 2.207 -2.812 -9.304) 9.967 7.357 ( 8.828 1.293 -13.260) 15.983 8.019 ( 5.148 -6.313 -10.383) 13.197 8.760 ( -3.297 7.125 5.973) 9.865 8.998 ( -5.463 -4.045 9.166) 11.411 9.390 ( 2.777 1.013 4.531) 5.410 9.475 ( -1.924 1.132 10.199) 10.440 13.166 ( -3.814 0.306 -2.144) 4.386 13.494 ( -3.745 -4.700 -7.330) 9.479 13.791 ( 6.290 8.752 -11.670) 15.886 14.407 ( 5.350 -9.229 -13.571) 17.262 15.205 ( -8.145 12.093 21.681) 26.128 15.763 ( -8.183 -4.382 14.028) 16.821 16.133 ( 5.535 -2.521 15.926) 17.048 16.634 ( 2.966 -0.366 3.583) 4.666 17.908 ( -0.810 -1.306 -4.099) 4.378 18.150 ( 1.670 -0.357 -0.043) 1.708 18.218 ( 1.483 -0.761 -6.691) 6.895 18.500 ( 0.777 0.954 -2.141) 2.470 18.663 ( -1.809 1.949 -5.889) 6.462 18.833 ( 1.697 -0.359 -1.942) 2.604 18.879 ( 1.081 -1.410 -3.821) 4.214 19.307 ( -7.990 5.399 4.664) 10.711 ======================= Grid point 13 (9/102) ======================= q-point: (-0.39 -0.01 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 1.087 2.195 4.248) 4.904 1.837 ( 5.664 -0.856 0.680) 5.768 1.883 ( 4.796 1.118 -3.374) 5.970 2.045 ( -6.859 -2.065 -2.932) 7.740 2.196 ( -4.464 4.911 7.444) 9.973 2.755 ( 5.211 -2.715 -7.382) 9.435 2.827 ( -1.622 -1.181 1.443) 2.471 2.936 ( -1.260 -4.486 -3.681) 5.938 3.184 ( -0.702 2.235 1.265) 2.662 3.219 ( -0.945 0.692 -0.909) 1.483 3.402 ( 0.748 0.082 -8.544) 8.577 3.678 ( 3.380 -1.273 3.952) 5.354 3.738 ( -1.528 -0.494 0.329) 1.639 3.809 ( 3.485 -4.274 -6.338) 8.401 4.081 ( -2.778 1.191 1.642) 3.440 4.779 ( -7.147 2.526 10.498) 12.949 5.298 ( -1.937 2.695 -1.799) 3.775 6.273 ( 3.545 1.045 2.961) 4.735 6.437 ( -3.408 -1.367 -1.721) 4.055 7.289 ( 3.196 1.078 1.685) 3.770 7.670 ( 3.569 -9.063 -2.738) 10.118 8.185 ( 6.123 7.746 -7.908) 12.650 8.627 ( -1.923 1.847 5.361) 5.988 8.889 ( -8.459 -1.597 7.627) 11.501 9.272 ( 1.433 1.433 -1.461) 2.498 9.460 ( -2.696 -3.402 -2.534) 5.026 13.100 ( -0.556 2.877 1.088) 3.125 13.419 ( 4.374 4.496 5.330) 8.231 14.163 ( 1.862 -10.406 -8.633) 13.649 14.524 ( 4.503 0.884 -10.326) 11.300 14.906 ( -3.416 -4.172 2.489) 5.938 15.444 ( -6.677 10.673 15.037) 19.611 16.099 ( -4.773 -1.176 -5.707) 7.532 16.729 ( -1.407 0.255 0.626) 1.561 17.925 ( 0.890 2.521 0.729) 2.771 18.168 ( -0.461 0.762 -1.730) 1.946 18.257 ( 3.063 0.557 -0.109) 3.115 18.647 ( -0.224 -1.569 -0.967) 1.857 18.680 ( -0.497 -0.425 3.358) 3.421 18.780 ( 2.646 -4.470 -4.495) 6.870 18.931 ( 2.717 0.198 -1.956) 3.354 19.100 ( -2.776 -2.802 4.338) 5.863 ======================= Grid point 14 (10/102) ======================= q-point: ( 0.61 -0.01 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -6.574 5.618 13.113) 15.708 1.815 ( -3.201 -7.785 -8.009) 11.619 1.947 ( -7.992 6.886 8.506) 13.551 2.149 ( 16.660 4.439 -4.233) 17.753 2.409 ( 11.622 2.413 -3.454) 12.362 2.548 ( -3.702 -11.604 -2.858) 12.511 2.715 ( -2.489 -7.941 0.749) 8.355 3.022 ( -3.038 8.103 1.132) 8.727 3.178 ( 1.590 -3.535 -6.809) 7.835 3.274 ( 1.644 3.900 2.191) 4.766 3.342 ( -1.108 -2.878 -6.427) 7.129 3.586 ( 0.936 -5.382 4.360) 6.990 3.703 ( -4.318 1.641 -2.697) 5.349 3.836 ( -2.211 -0.280 2.090) 3.055 4.108 ( 0.824 6.289 2.421) 6.789 4.729 ( 1.431 -3.318 -6.434) 7.379 5.350 ( -5.292 8.359 -1.972) 10.088 6.237 ( 0.020 -4.878 -4.923) 6.930 6.494 ( 2.699 4.055 6.587) 8.193 7.286 ( 2.896 -8.215 1.589) 8.855 7.604 ( 0.161 1.665 7.290) 7.479 8.325 ( 1.864 -3.660 1.312) 4.312 8.701 ( -2.375 6.378 0.811) 6.854 8.782 ( -1.455 4.982 -0.504) 5.215 9.296 ( -4.274 -5.294 -6.168) 9.183 9.327 ( 1.853 0.608 -3.347) 3.874 13.171 ( 0.502 3.999 0.460) 4.056 13.668 ( 6.284 4.796 7.738) 11.062 13.922 ( -4.436 -7.955 10.192) 13.668 14.355 ( 4.652 -13.775 -13.243) 19.666 15.056 ( -1.809 11.936 3.121) 12.469 15.506 ( -0.920 -0.726 -9.166) 9.240 16.025 ( -5.784 8.189 -7.898) 12.763 16.663 ( -3.961 -1.007 -0.077) 4.087 17.988 ( 0.000 2.074 -0.240) 2.088 18.181 ( -0.918 1.717 -0.615) 2.042 18.330 ( 2.418 0.537 1.370) 2.830 18.560 ( -3.676 -2.001 3.772) 5.635 18.671 ( 4.585 -3.276 6.288) 8.444 18.752 ( 2.383 -3.402 -3.490) 5.425 18.978 ( 3.431 -1.884 -1.827) 4.319 19.020 ( -0.106 -2.588 1.612) 3.051 ======================= Grid point 15 (11/102) ======================= q-point: ( 0.61 -0.01 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -2.896 -2.731 -2.401) 4.649 1.673 ( 3.637 5.498 -0.269) 6.597 1.949 ( -4.862 5.960 6.976) 10.384 2.255 ( -5.509 -5.739 0.613) 7.979 2.375 ( -4.127 -13.879 -1.437) 14.551 2.568 ( 15.296 2.081 -0.059) 15.437 2.688 ( 7.243 3.885 -1.988) 8.456 3.018 ( -4.963 1.160 1.787) 5.401 3.144 ( 0.863 -1.907 -8.680) 8.929 3.270 ( -3.559 0.705 1.600) 3.965 3.439 ( 5.207 3.194 -1.818) 6.374 3.584 ( 2.236 -0.436 8.300) 8.607 3.634 ( -3.549 -0.049 -6.925) 7.781 3.803 ( -1.354 5.001 4.887) 7.122 4.201 ( -1.497 -0.650 1.337) 2.110 4.699 ( 2.927 -3.143 -10.637) 11.471 5.358 ( -8.447 6.489 0.673) 10.673 6.235 ( 4.800 -0.065 -4.761) 6.761 6.502 ( -3.709 -2.695 6.621) 8.053 7.261 ( 7.319 -3.369 0.031) 8.057 7.628 ( -0.815 -0.018 8.153) 8.193 8.286 ( 1.514 -0.896 2.466) 3.029 8.710 ( -7.928 4.989 7.341) 11.901 8.833 ( 0.356 -3.895 -11.499) 12.146 9.197 ( -0.434 2.838 -3.479) 4.511 9.396 ( 3.285 1.510 -2.549) 4.424 13.245 ( -0.859 2.536 0.574) 2.738 13.454 ( -8.567 -7.997 5.710) 13.036 14.032 ( 8.631 -3.456 -1.868) 9.483 14.383 ( 13.514 2.581 2.275) 13.945 15.081 ( -10.460 -0.145 -0.698) 10.484 15.399 ( -4.655 1.204 -10.201) 11.278 16.176 ( -1.937 9.610 -0.065) 9.803 16.592 ( -1.225 0.977 -4.934) 5.177 17.978 ( -2.542 -0.399 -1.327) 2.895 18.201 ( -0.296 1.522 -1.901) 2.453 18.316 ( -2.524 -1.952 6.700) 7.421 18.512 ( 2.108 -0.286 -1.736) 2.746 18.692 ( 3.939 -4.904 -1.311) 6.426 18.789 ( 4.279 0.990 6.121) 7.534 18.975 ( 1.418 -3.494 -1.600) 4.096 19.010 ( 2.198 0.092 1.305) 2.558 ======================= Grid point 16 (12/102) ======================= q-point: (-0.39 -0.01 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 4.845 -12.330 -11.584) 17.598 1.846 ( -4.316 -10.677 -8.176) 14.124 1.934 ( 0.435 11.369 8.400) 14.142 2.081 ( 0.051 -3.560 1.581) 3.895 2.223 ( -4.983 11.305 9.360) 15.500 2.803 ( 5.467 0.094 -0.764) 5.521 2.846 ( -1.453 -1.180 1.343) 2.304 2.960 ( 4.074 0.052 -0.969) 4.188 3.139 ( -0.320 0.040 -2.928) 2.945 3.220 ( -1.730 1.839 -0.960) 2.701 3.481 ( -5.434 -0.286 -6.705) 8.635 3.612 ( 2.462 -0.079 1.366) 2.817 3.671 ( 5.158 2.289 0.700) 5.687 3.915 ( -0.831 -2.252 -4.475) 5.078 4.059 ( 1.341 -4.111 2.165) 4.835 4.736 ( -1.401 6.082 6.994) 9.374 5.332 ( -3.835 3.727 1.560) 5.571 6.282 ( -1.379 -3.151 3.876) 5.182 6.428 ( 1.740 2.487 -2.646) 4.027 7.285 ( -0.472 -2.534 1.015) 2.771 7.657 ( 8.286 -4.856 -3.761) 10.314 8.215 ( -8.212 -2.798 -3.922) 9.521 8.655 ( -2.866 3.224 5.084) 6.668 8.806 ( 4.181 0.123 0.995) 4.299 9.288 ( -1.034 4.948 0.538) 5.084 9.483 ( 2.221 1.053 -0.180) 2.465 13.134 ( -4.648 -2.804 4.327) 6.942 13.345 ( -1.131 2.031 -1.776) 2.925 14.077 ( 10.854 -7.665 -12.467) 18.221 14.677 ( -9.339 -4.087 -12.142) 15.854 14.889 ( 12.706 4.544 11.109) 17.479 15.376 ( -10.499 9.797 11.040) 18.113 16.217 ( -3.642 1.768 5.433) 6.776 16.664 ( 2.419 2.490 -6.035) 6.962 17.911 ( -2.040 -0.954 -0.558) 2.320 18.198 ( -1.772 -0.400 -1.655) 2.458 18.245 ( -0.412 -0.996 1.461) 1.816 18.578 ( 3.613 0.234 -4.751) 5.974 18.661 ( 2.182 -3.942 -0.808) 4.577 18.868 ( 1.924 -0.209 4.029) 4.469 18.924 ( -1.017 -2.233 -3.838) 4.556 19.095 ( 3.043 3.127 4.351) 6.162 ======================= Grid point 17 (13/102) ======================= q-point: ( 0.22 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -10.950 15.730 9.957) 21.598 0.932 ( 0.454 18.087 11.583) 21.483 1.670 ( 3.879 25.338 25.389) 36.078 2.522 ( -1.051 -7.760 -6.019) 9.877 2.538 ( 1.640 -11.439 -4.106) 12.263 2.840 ( 5.963 -8.765 -8.664) 13.691 3.009 ( -2.822 -3.209 -2.355) 4.879 3.091 ( -4.853 -3.245 -2.226) 6.248 3.224 ( 8.701 -3.927 7.527) 12.156 3.253 ( -1.942 -2.447 -1.518) 3.473 3.311 ( 0.474 -2.236 -3.007) 3.777 3.449 ( -0.189 1.234 1.808) 2.197 3.609 ( -0.727 5.068 -1.379) 5.302 3.742 ( -2.240 2.815 1.287) 3.821 4.275 ( -0.334 2.137 -9.152) 9.404 5.397 ( -4.113 -8.581 -8.247) 12.592 5.487 ( 4.291 -4.921 -4.651) 8.016 6.094 ( -0.086 4.896 3.712) 6.145 6.706 ( -0.867 -6.235 -2.590) 6.807 7.002 ( 1.684 7.514 5.131) 9.254 7.132 ( -1.366 11.244 9.299) 14.655 7.779 ( 1.548 1.989 5.679) 6.214 9.002 ( -4.977 -2.042 -5.416) 7.634 9.112 ( 0.004 -1.470 -7.837) 7.974 9.412 ( 4.043 -2.174 -0.665) 4.639 9.681 ( -0.078 -5.565 -7.072) 8.999 13.112 ( -0.108 0.059 2.994) 2.997 13.387 ( -1.048 -0.968 1.022) 1.755 13.620 ( -0.177 9.146 11.448) 14.654 14.167 ( -0.199 -6.373 3.934) 7.492 15.619 ( 1.700 -6.596 -10.953) 12.898 16.058 ( 2.961 -6.492 -11.519) 13.550 16.334 ( -1.684 -0.292 -14.477) 14.577 16.681 ( -1.399 -0.652 0.428) 1.602 17.839 ( -0.323 1.221 1.850) 2.240 18.099 ( -1.484 0.417 4.774) 5.017 18.112 ( 1.880 2.732 2.099) 3.925 18.491 ( -1.422 2.358 1.585) 3.177 18.589 ( -2.998 -0.569 7.218) 7.836 18.679 ( 4.328 1.678 3.727) 5.952 18.860 ( 0.073 1.896 0.018) 1.897 19.416 ( -0.474 -6.407 -0.361) 6.435 ======================= Grid point 18 (14/102) ======================= q-point: ( 0.22 -0.03 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -3.108 13.789 9.643) 17.111 1.352 ( 6.718 16.584 10.158) 20.576 2.174 ( 2.454 3.892 -0.282) 4.609 2.213 ( -0.206 -5.894 1.583) 6.107 2.552 ( 4.344 -0.084 -8.038) 9.137 2.778 ( 0.102 -3.537 -4.825) 5.984 2.836 ( -4.247 -5.551 -1.249) 7.100 2.954 ( -4.330 0.325 1.319) 4.538 3.133 ( -0.595 -4.146 1.393) 4.414 3.231 ( -1.845 -2.029 1.885) 3.328 3.352 ( 5.456 -3.603 4.102) 7.718 3.536 ( 4.250 2.809 9.057) 10.391 3.640 ( -0.891 2.476 0.415) 2.664 3.728 ( -2.485 1.535 -1.003) 3.088 4.245 ( -4.269 -1.470 -8.441) 9.572 5.090 ( -7.468 -10.392 -6.359) 14.289 5.492 ( 6.186 -4.279 -4.588) 8.811 6.239 ( 2.249 7.497 -2.240) 8.141 6.517 ( -3.290 -8.620 -0.025) 9.226 7.167 ( -0.603 6.187 3.281) 7.029 7.368 ( 1.638 12.051 5.318) 13.274 7.962 ( 8.684 6.442 6.923) 12.839 8.799 ( -8.052 -3.685 -4.621) 9.989 9.034 ( 0.530 -6.631 -5.492) 8.627 9.435 ( 1.668 -3.574 -2.291) 4.562 9.540 ( -2.811 -5.122 -2.489) 6.351 13.155 ( 2.501 2.910 -1.377) 4.077 13.361 ( 0.260 -0.771 0.297) 0.866 13.743 ( -4.095 6.029 5.771) 9.296 14.167 ( 8.465 1.613 16.573) 18.680 15.387 ( -10.413 -9.964 -12.834) 19.298 15.875 ( -3.128 -9.056 -14.303) 17.215 16.390 ( 7.717 -2.628 -7.091) 10.805 16.606 ( -1.133 -3.883 5.245) 6.623 17.872 ( 0.745 1.672 0.637) 1.939 18.074 ( -1.881 1.139 7.024) 7.360 18.236 ( 4.021 3.789 -1.753) 5.796 18.488 ( -2.254 1.525 1.844) 3.288 18.567 ( -1.833 2.170 3.404) 4.433 18.790 ( 2.787 1.787 3.882) 5.102 18.899 ( -0.406 1.948 -1.269) 2.360 19.264 ( -4.265 -4.243 -3.162) 6.797 ======================= Grid point 19 (15/102) ======================= q-point: ( 0.22 -0.03 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 4.461 10.278 8.131) 13.843 1.749 ( 5.970 7.257 8.414) 12.614 2.110 ( 2.980 5.185 -2.868) 6.632 2.145 ( -2.341 -8.080 -6.832) 10.837 2.498 ( -3.876 -5.101 -6.725) 9.288 2.581 ( -9.480 -3.577 -2.409) 10.415 2.798 ( -3.684 -6.170 0.984) 7.253 2.924 ( -1.379 5.106 2.561) 5.877 3.076 ( 4.804 -2.874 1.312) 5.750 3.299 ( 3.098 5.270 -0.463) 6.130 3.360 ( 2.796 -2.775 5.651) 6.888 3.563 ( -0.877 -0.651 3.656) 3.816 3.727 ( -0.750 1.032 -3.881) 4.086 3.828 ( 7.898 6.960 8.157) 13.318 4.067 ( -7.266 -2.536 -4.427) 8.879 4.719 ( -9.329 -10.807 1.177) 14.325 5.582 ( 10.074 -3.157 -7.058) 12.699 6.235 ( -5.445 -8.066 1.780) 9.893 6.494 ( 4.708 8.984 -3.395) 10.696 7.148 ( -9.104 1.362 4.332) 10.174 7.658 ( 5.871 9.809 -4.841) 12.415 8.276 ( 4.888 6.036 2.186) 8.069 8.592 ( -2.939 -2.418 3.099) 4.908 8.964 ( 4.845 -4.428 -4.880) 8.179 9.282 ( -3.876 -7.704 -1.283) 8.719 9.412 ( -3.304 -3.518 1.177) 4.968 13.278 ( 2.247 0.893 0.028) 2.418 13.403 ( 2.285 4.692 0.194) 5.222 13.799 ( 1.823 5.910 -4.558) 7.683 14.500 ( 12.535 8.003 23.628) 27.919 14.891 ( -15.587 -11.624 -14.976) 24.543 15.592 ( -9.215 -9.220 -0.474) 13.044 16.448 ( 7.092 -9.336 -5.688) 13.031 16.539 ( 3.623 -1.969 2.290) 4.717 17.927 ( 1.558 1.504 1.213) 2.482 18.076 ( -1.493 2.355 7.247) 7.765 18.405 ( 4.462 3.264 -6.001) 8.159 18.469 ( -0.737 0.707 0.894) 1.358 18.572 ( -3.297 3.476 1.711) 5.087 18.854 ( 0.387 1.812 3.360) 3.837 18.906 ( -2.057 1.001 -2.959) 3.740 19.095 ( -5.741 -2.655 -3.133) 7.059 ======================= Grid point 20 (16/102) ======================= q-point: ( 0.22 -0.03 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 8.645 7.131 6.436) 12.923 1.839 ( 4.064 -3.415 -5.614) 7.726 2.017 ( -4.575 1.600 1.283) 5.013 2.259 ( -7.968 -8.650 0.187) 11.762 2.271 ( -8.756 -0.335 4.887) 10.033 2.473 ( 6.126 10.565 -1.943) 12.366 2.669 ( 1.425 -0.951 -6.629) 6.847 2.913 ( -3.910 2.484 6.339) 7.851 3.204 ( 5.494 -4.548 -6.186) 9.442 3.301 ( 2.062 -2.567 1.702) 3.706 3.367 ( -1.859 -2.606 -0.187) 3.206 3.566 ( 1.046 -0.082 4.320) 4.446 3.663 ( -3.602 -0.553 -4.234) 5.586 3.917 ( -2.505 1.860 -1.294) 3.377 4.170 ( 4.359 -0.511 4.706) 6.435 4.416 ( -1.748 2.929 10.442) 10.985 5.675 ( 8.069 -9.858 -10.626) 16.589 6.059 ( 0.150 0.306 6.201) 6.210 6.694 ( -1.912 -0.106 -7.554) 7.793 7.015 ( -6.035 9.741 6.520) 13.184 7.861 ( 1.156 -2.240 -10.097) 10.407 8.210 ( -8.121 3.253 1.317) 8.847 8.742 ( 8.998 -0.885 3.277) 9.617 9.007 ( 5.632 -2.741 -2.268) 6.661 9.110 ( -1.317 -1.253 0.329) 1.847 9.282 ( -2.049 -1.952 3.142) 4.228 13.270 ( 0.378 -2.722 -2.185) 3.511 13.539 ( -2.125 6.624 9.412) 11.703 14.116 ( 12.073 9.976 -15.473) 22.016 14.307 ( -13.508 -10.391 -13.848) 21.959 15.010 ( 13.591 11.309 21.316) 27.694 15.158 ( -14.101 -10.916 12.567) 21.816 16.335 ( 6.733 -13.438 -7.613) 16.848 16.649 ( 6.035 0.916 -0.755) 6.151 17.972 ( 0.351 0.488 1.300) 1.432 18.100 ( -1.245 2.620 6.712) 7.312 18.379 ( -2.272 -2.256 -1.181) 3.412 18.584 ( -2.966 4.259 1.668) 5.452 18.613 ( 4.966 2.801 -5.525) 7.939 18.817 ( -5.745 -0.273 -6.973) 9.039 18.895 ( -0.840 0.911 2.168) 2.497 18.997 ( -2.189 2.270 0.786) 3.250 ======================= Grid point 23 (17/102) ======================= q-point: ( 0.22 -0.03 -0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( -17.313 -3.095 0.121) 17.588 1.783 ( 3.419 4.082 2.714) 5.976 1.865 ( -6.545 -5.720 4.786) 9.923 2.005 ( 11.353 3.125 -7.538) 13.982 2.406 ( 6.670 5.698 0.133) 8.773 2.574 ( -0.858 -3.260 -4.292) 5.457 2.780 ( -1.977 1.778 0.486) 2.703 2.945 ( 0.731 -8.340 7.493) 11.236 3.030 ( 0.957 7.057 2.119) 7.430 3.280 ( -0.114 -3.205 1.002) 3.360 3.335 ( 1.500 -2.974 -1.988) 3.879 3.562 ( -0.318 -1.651 8.696) 8.858 3.649 ( -4.868 4.879 -2.116) 7.210 3.828 ( -0.781 -3.407 3.509) 4.953 4.173 ( 2.149 2.706 -7.303) 8.080 4.750 ( 10.506 11.016 4.217) 15.796 5.530 ( 2.770 -11.502 -7.950) 14.254 6.236 ( 7.627 4.886 1.853) 9.245 6.486 ( -7.606 -4.075 -2.502) 8.985 7.207 ( -2.890 10.083 2.501) 10.783 7.638 ( -8.696 -6.310 -5.119) 11.901 8.115 ( -5.361 -5.199 9.646) 12.199 8.801 ( 1.744 1.524 -9.787) 10.057 9.036 ( 5.602 -1.507 -4.471) 7.324 9.252 ( 3.827 2.158 3.799) 5.808 9.297 ( 5.692 2.577 2.713) 6.812 13.212 ( -0.449 -2.928 -3.831) 4.843 13.550 ( -5.549 1.339 7.771) 9.643 13.900 ( -8.342 -3.652 -7.480) 11.785 14.482 ( -1.412 -6.630 6.173) 9.168 14.846 ( 4.221 8.583 -5.153) 10.865 15.474 ( 11.803 9.648 13.395) 20.293 16.246 ( 8.703 -10.081 -10.036) 16.677 16.752 ( 3.600 -0.890 -0.582) 3.754 17.952 ( -1.790 -0.701 0.921) 2.132 18.113 ( -2.271 1.899 5.859) 6.564 18.286 ( -1.789 -3.200 -1.630) 4.012 18.613 ( -3.233 4.274 1.433) 5.547 18.637 ( -2.996 -0.291 -1.657) 3.436 18.743 ( -0.979 -1.827 -0.644) 2.171 18.895 ( -1.080 1.606 -0.169) 1.942 19.092 ( 2.774 5.736 -2.434) 6.821 ======================= Grid point 24 (18/102) ======================= q-point: ( 0.22 -0.03 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -17.881 -5.483 3.637) 19.053 1.406 ( -17.770 -7.744 7.816) 20.901 2.143 ( -7.226 -5.531 9.573) 13.208 2.189 ( 5.692 2.685 -0.514) 6.314 2.373 ( 8.418 4.123 -3.871) 10.141 2.585 ( 7.158 0.587 -9.278) 11.733 2.870 ( 1.700 10.578 4.126) 11.481 2.953 ( 5.963 -1.158 -2.670) 6.636 3.171 ( 1.044 0.577 4.038) 4.211 3.278 ( 1.849 0.068 2.580) 3.175 3.289 ( 3.107 -5.272 -1.503) 6.301 3.475 ( -2.274 -0.904 6.153) 6.622 3.667 ( -4.058 3.969 -2.159) 6.073 3.798 ( 0.999 -2.258 4.795) 5.393 4.270 ( 0.698 2.675 -10.084) 10.456 5.152 ( 10.249 8.799 -4.246) 14.160 5.417 ( 4.700 -6.944 -5.864) 10.232 6.233 ( -6.855 -1.927 -2.695) 7.614 6.533 ( 8.669 2.805 0.775) 9.145 7.173 ( -8.425 -0.457 1.748) 8.617 7.384 ( -11.266 -0.944 7.014) 13.305 7.877 ( -4.358 -5.940 7.648) 10.620 8.902 ( 3.953 3.421 -11.651) 12.770 9.208 ( 5.344 -5.952 -4.979) 9.422 9.228 ( 1.313 5.408 2.042) 5.928 9.526 ( 7.083 3.394 -1.172) 7.941 13.145 ( -1.355 -1.793 -2.482) 3.349 13.431 ( -2.331 -2.645 0.056) 3.526 13.788 ( -8.168 3.270 7.381) 11.484 14.171 ( -1.337 -9.413 14.016) 16.937 15.311 ( 11.145 12.091 -15.480) 22.585 15.816 ( 9.185 5.183 -0.236) 10.549 16.290 ( 8.512 -3.841 -11.755) 15.013 16.739 ( -0.243 -3.234 0.827) 3.346 17.891 ( -2.235 -1.178 0.746) 2.634 18.100 ( -2.025 1.716 4.564) 5.280 18.186 ( -2.121 -2.894 0.109) 3.590 18.581 ( -4.455 0.815 1.206) 4.686 18.613 ( -2.967 2.333 4.371) 5.775 18.676 ( 0.595 -3.114 3.461) 4.693 18.892 ( -1.720 0.633 -0.882) 2.034 19.272 ( 4.701 4.200 -3.587) 7.253 ======================= Grid point 26 (19/102) ======================= q-point: ( 0.22 -0.03 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -3.639 13.714 12.082) 18.636 0.767 ( -12.563 13.091 13.438) 22.578 1.389 ( -19.453 15.490 33.362) 41.610 2.567 ( 2.667 -2.262 -3.853) 5.204 2.728 ( 6.669 -8.978 -3.749) 11.796 2.929 ( 4.663 -8.522 -1.444) 9.821 3.000 ( 9.265 -2.982 -1.518) 9.851 3.102 ( 1.767 -3.649 -5.382) 6.738 3.265 ( -2.438 2.130 -4.220) 5.318 3.345 ( 0.898 0.099 -5.249) 5.326 3.368 ( -1.643 -1.377 -4.421) 4.913 3.454 ( -1.685 0.747 0.478) 1.904 3.496 ( -1.501 0.480 1.253) 2.014 3.684 ( -2.265 6.110 3.174) 7.248 4.236 ( -1.031 1.310 -9.186) 9.336 5.458 ( 7.309 -5.288 -7.013) 11.427 5.568 ( -0.211 -1.908 -6.471) 6.749 6.048 ( -2.610 2.749 8.452) 9.263 6.757 ( 4.091 -2.508 -1.840) 5.139 6.944 ( -7.356 1.957 7.590) 10.749 6.998 ( -2.992 7.147 4.687) 9.056 7.781 ( -2.762 1.487 5.575) 6.397 8.961 ( 5.027 -0.940 -5.600) 7.584 9.165 ( -3.195 2.946 -6.824) 8.090 9.432 ( 0.334 -3.417 -1.894) 3.921 9.737 ( 3.188 -3.058 -8.730) 9.784 13.115 ( 0.372 -0.306 6.856) 6.873 13.411 ( 0.825 0.567 4.346) 4.459 13.511 ( -4.329 3.659 5.467) 7.875 14.254 ( 2.963 -2.740 1.953) 4.483 15.671 ( 4.431 -5.891 -11.636) 13.774 16.089 ( 1.970 -5.118 -8.553) 10.160 16.352 ( -4.177 7.248 -16.399) 18.410 16.693 ( 1.374 -0.950 -3.189) 3.600 17.831 ( -0.393 0.641 3.580) 3.658 18.066 ( 0.052 -0.413 4.423) 4.443 18.108 ( -2.329 2.384 1.648) 3.717 18.471 ( 0.706 0.136 1.220) 1.416 18.565 ( 2.712 -0.919 8.306) 8.786 18.701 ( -3.530 0.804 3.405) 4.970 18.839 ( -0.889 0.845 0.600) 1.365 19.492 ( 7.418 -6.914 2.673) 10.487 ======================= Grid point 27 (20/102) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 7.205 -11.509 -15.399) 20.531 0.595 ( -2.873 -16.092 -14.615) 21.927 1.206 ( -1.573 -20.315 -39.556) 44.496 2.600 ( 0.374 6.074 0.330) 6.095 2.815 ( -2.032 10.917 3.570) 11.665 2.968 ( -1.281 3.543 5.707) 6.838 3.074 ( 3.213 5.164 3.524) 7.029 3.155 ( 3.674 1.081 5.201) 6.459 3.277 ( -1.718 0.933 2.259) 2.988 3.287 ( -4.705 2.069 -3.372) 6.147 3.358 ( -0.489 2.263 6.295) 6.707 3.427 ( 1.164 -1.031 2.261) 2.745 3.502 ( -0.433 -5.074 -0.178) 5.095 3.637 ( 1.695 -8.872 1.542) 9.163 4.223 ( 0.094 -2.606 9.142) 9.507 5.537 ( 2.286 5.272 7.772) 9.666 5.560 ( -2.291 2.557 7.168) 7.947 6.022 ( 0.050 -2.522 -11.679) 11.949 6.797 ( 1.444 3.163 0.098) 3.478 6.880 ( -2.598 -4.925 -8.401) 10.079 6.958 ( 1.256 -6.203 -2.118) 6.674 7.757 ( -0.451 -0.460 -5.697) 5.733 9.019 ( 3.640 0.128 2.986) 4.710 9.094 ( -2.488 -3.848 9.015) 10.112 9.456 ( -0.894 2.362 2.593) 3.620 9.768 ( 0.056 3.214 9.336) 9.874 13.123 ( 0.005 0.993 -9.125) 9.179 13.407 ( 0.715 0.799 -2.512) 2.732 13.474 ( -0.490 -5.698 -6.545) 8.692 14.284 ( 0.077 5.066 0.063) 5.067 15.723 ( -0.557 3.999 9.838) 10.635 16.131 ( -2.424 1.416 9.122) 9.544 16.265 ( 2.577 -7.489 16.512) 18.313 16.708 ( 0.046 2.083 4.661) 5.106 17.828 ( 0.084 0.064 -4.204) 4.205 18.070 ( -0.825 -1.507 -2.388) 2.942 18.080 ( 0.722 -1.640 -3.182) 3.652 18.476 ( 0.191 0.717 -1.425) 1.606 18.613 ( 2.846 1.945 -7.469) 8.226 18.653 ( -3.093 -0.948 -3.463) 4.739 18.830 ( -0.011 -1.092 -0.839) 1.378 19.585 ( 0.189 11.760 -3.570) 12.291 ======================= Grid point 29 (21/102) ======================= q-point: (-0.16 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 18.770 3.333 -5.546) 19.854 1.066 ( 17.004 9.301 -10.057) 21.835 1.756 ( 21.225 13.443 -25.432) 35.750 2.465 ( -11.980 -6.157 7.604) 15.467 2.538 ( -7.693 0.967 4.512) 8.971 2.742 ( -9.241 -4.246 3.931) 10.902 2.922 ( -3.932 -11.827 -1.314) 12.532 3.044 ( -3.300 0.987 5.084) 6.141 3.223 ( -3.853 0.687 -2.903) 4.873 3.320 ( -2.447 2.367 2.671) 4.327 3.348 ( -2.206 4.189 3.009) 5.609 3.446 ( 0.409 -0.497 -1.671) 1.791 3.575 ( 5.526 -3.410 1.318) 6.626 3.781 ( 2.995 1.745 -5.687) 6.660 4.263 ( 1.168 -1.542 9.569) 9.763 5.331 ( -7.936 -8.433 5.509) 12.824 5.503 ( -4.181 3.695 6.047) 8.228 6.122 ( 4.709 2.600 -2.577) 5.964 6.677 ( -5.936 -3.760 2.511) 7.462 7.025 ( 6.354 3.510 -5.453) 9.079 7.171 ( 10.290 2.946 -7.505) 13.072 7.815 ( 2.253 5.055 -6.291) 8.379 8.950 ( -1.058 -6.661 10.079) 12.127 9.204 ( 1.321 2.968 1.939) 3.784 9.339 ( -5.778 -0.682 1.920) 6.127 9.652 ( -5.650 -3.060 6.083) 8.848 13.121 ( 0.917 0.989 -2.259) 2.631 13.413 ( -0.020 1.028 -2.676) 2.866 13.625 ( 7.753 0.574 -6.827) 10.347 14.194 ( -2.884 2.422 -7.433) 8.333 15.515 ( -9.628 -8.012 14.580) 19.222 15.973 ( -6.957 -4.756 3.143) 8.994 16.406 ( -2.472 4.020 16.122) 16.799 16.705 ( 2.304 0.832 0.752) 2.562 17.854 ( 1.603 1.080 -2.366) 3.055 18.069 ( 0.893 -1.806 -5.121) 5.503 18.150 ( 1.890 3.218 -0.799) 3.817 18.501 ( 3.076 -0.424 -1.328) 3.377 18.573 ( 1.380 -3.323 -6.666) 7.575 18.695 ( -0.968 4.609 -3.999) 6.179 18.861 ( 1.425 0.249 0.065) 1.448 19.370 ( -5.539 -4.720 1.496) 7.430 ======================= Grid point 30 (22/102) ======================= q-point: (-0.16 -0.04 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 20.092 1.210 -2.153) 20.244 1.544 ( 15.137 8.725 -9.455) 19.866 2.065 ( -12.846 -6.145 5.788) 15.371 2.247 ( -11.268 -0.474 2.512) 11.555 2.393 ( 7.779 3.057 -8.032) 11.592 2.613 ( -7.333 3.682 5.774) 10.034 2.728 ( 2.695 -2.521 -1.593) 4.020 3.007 ( -4.350 5.224 2.466) 7.231 3.077 ( -3.410 -8.205 -1.163) 8.961 3.278 ( -0.550 -0.506 -4.460) 4.522 3.373 ( -2.507 3.220 1.695) 4.419 3.506 ( 4.634 1.622 -3.711) 6.155 3.582 ( 1.498 -2.922 -0.561) 3.331 3.846 ( -0.407 2.483 -5.233) 5.807 4.194 ( -0.583 -5.080 8.504) 9.923 4.958 ( -10.529 -10.805 0.203) 15.088 5.561 ( -0.761 7.553 6.452) 9.962 6.281 ( 3.970 2.325 2.851) 5.412 6.459 ( -5.435 -3.910 -1.352) 6.830 7.146 ( 3.268 -3.496 -3.027) 5.663 7.455 ( 9.796 6.689 -0.406) 11.869 8.031 ( 3.771 8.835 -8.085) 12.555 8.806 ( 0.478 -6.124 9.415) 11.242 9.117 ( -2.837 -3.601 -0.054) 4.585 9.326 ( -4.121 3.884 2.906) 6.365 9.436 ( -7.513 -5.786 0.459) 9.494 13.198 ( 1.399 3.711 0.675) 4.023 13.457 ( 3.591 -0.429 -5.424) 6.520 13.754 ( 6.669 0.524 6.366) 9.234 14.370 ( 6.918 10.495 -18.746) 22.571 15.057 ( -14.145 -13.447 17.392) 26.142 15.691 ( -10.428 -7.405 -7.774) 14.967 16.392 ( -6.158 5.991 10.582) 13.631 16.770 ( 1.723 -0.438 2.618) 3.164 17.917 ( 1.902 1.530 -2.539) 3.522 18.063 ( 2.319 -1.925 -6.428) 7.099 18.263 ( 1.127 4.765 2.354) 5.433 18.540 ( 3.689 -3.096 -1.054) 4.930 18.568 ( 3.137 -1.259 -1.045) 3.538 18.757 ( -1.318 3.885 -3.256) 5.238 18.879 ( 0.577 -0.607 0.752) 1.125 19.165 ( -4.561 -6.301 3.558) 8.554 ======================= Grid point 31 (23/102) ======================= q-point: (-0.16 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( -1.917 -2.021 -1.858) 3.349 1.730 ( 8.446 -2.362 -4.250) 9.745 1.984 ( -5.868 2.399 0.619) 6.370 2.072 ( 8.382 11.391 -0.463) 14.150 2.251 ( -3.100 -7.598 -0.998) 8.267 2.606 ( -6.470 -5.705 2.335) 8.936 2.715 ( -2.623 -0.882 7.648) 8.134 2.852 ( 1.694 -5.096 -4.546) 7.036 3.221 ( 2.236 12.361 -2.283) 12.768 3.333 ( 2.050 2.108 1.261) 3.199 3.372 ( -3.199 0.944 3.811) 5.064 3.514 ( 1.690 -4.980 4.036) 6.629 3.658 ( 1.664 4.761 -7.881) 9.356 3.861 ( 0.497 -1.168 -1.790) 2.195 4.165 ( 4.026 3.145 -1.356) 5.286 4.525 ( -10.586 -11.962 -6.557) 17.267 5.751 ( 0.319 11.048 6.641) 12.894 6.117 ( -5.882 -7.372 0.597) 9.450 6.596 ( 7.082 7.347 0.472) 10.215 6.988 ( -2.152 -11.803 -2.255) 12.208 7.801 ( 7.660 9.760 6.481) 13.998 8.135 ( -0.862 -3.761 -2.029) 4.360 8.810 ( 3.364 3.857 1.738) 5.405 9.084 ( -3.233 -1.797 -3.540) 5.120 9.149 ( -4.845 -1.483 1.049) 5.175 9.282 ( -2.845 -1.695 0.759) 3.397 13.286 ( -0.914 4.558 -0.059) 4.649 13.482 ( 3.467 -4.811 -8.568) 10.420 14.025 ( 12.978 8.312 15.539) 21.885 14.412 ( -15.544 -10.309 16.723) 25.051 14.885 ( 13.228 9.179 -18.226) 24.319 15.279 ( -13.843 -10.192 -18.063) 24.935 16.445 ( -4.513 9.953 8.622) 13.920 16.726 ( -1.765 -3.590 3.795) 5.514 17.973 ( 0.361 1.537 -3.282) 3.642 18.066 ( 2.183 -2.790 -6.832) 7.696 18.357 ( -0.005 3.938 1.461) 4.200 18.523 ( 2.700 -4.626 -0.824) 5.420 18.660 ( 4.394 1.934 4.880) 6.846 18.753 ( -2.787 -1.177 4.873) 5.736 18.880 ( 0.713 0.504 -2.004) 2.186 18.986 ( -1.293 -4.818 0.117) 4.990 ======================= Grid point 32 (24/102) ======================= q-point: (-0.16 -0.04 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -14.440 -3.632 -6.371) 16.195 1.839 ( -1.326 -2.983 -4.518) 5.574 2.082 ( 3.622 5.377 3.504) 7.369 2.180 ( 0.217 -6.120 -3.474) 7.041 2.266 ( 6.979 -5.128 3.038) 9.178 2.516 ( 4.893 12.440 3.007) 13.701 2.739 ( 0.860 4.842 2.673) 5.598 2.852 ( 4.436 -3.954 -0.083) 5.943 3.220 ( -8.708 -0.485 3.075) 9.248 3.343 ( -1.339 -1.747 1.398) 2.608 3.390 ( -0.209 1.441 -2.493) 2.887 3.541 ( 3.644 -2.035 2.786) 5.018 3.695 ( -1.027 -1.124 -3.256) 3.594 3.895 ( 5.670 0.718 0.250) 5.721 4.072 ( -10.995 -5.414 -7.523) 14.380 4.524 ( 10.792 10.331 -4.495) 15.601 5.773 ( -9.617 -0.405 6.200) 11.449 6.110 ( 7.406 6.056 0.902) 9.609 6.610 ( -7.171 -7.927 0.991) 10.735 6.958 ( 10.061 3.051 -3.071) 10.952 7.804 ( -8.891 -7.748 5.273) 12.918 8.197 ( 9.649 1.323 3.534) 10.361 8.709 ( -11.564 -3.042 -6.642) 13.678 9.059 ( -3.030 2.412 0.731) 3.941 9.176 ( 5.216 5.039 1.371) 7.381 9.330 ( 5.113 2.702 0.530) 5.807 13.329 ( -2.860 2.610 -2.435) 4.574 13.417 ( 0.837 -5.224 -5.462) 7.604 13.933 ( -11.369 -8.023 15.251) 20.645 14.525 ( 15.467 10.738 14.693) 23.883 14.805 ( -12.513 -9.108 -20.628) 25.788 15.361 ( 13.769 9.760 -12.417) 20.953 16.564 ( -4.518 9.495 7.096) 12.686 16.602 ( -2.318 -3.329 3.580) 5.411 17.968 ( -2.403 -0.160 -3.457) 4.214 18.048 ( 1.544 -2.295 -7.040) 7.564 18.425 ( 0.264 2.189 1.038) 2.437 18.480 ( 2.213 -5.372 1.040) 5.903 18.574 ( -5.817 -1.606 3.717) 7.087 18.824 ( 4.292 0.178 3.929) 5.821 18.884 ( -0.513 -0.564 -1.552) 1.729 18.985 ( 5.018 1.345 0.474) 5.217 ======================= Grid point 33 (25/102) ======================= q-point: (-0.16 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -12.225 -5.588 -7.664) 15.473 1.524 ( -10.585 -14.016 -9.809) 20.117 2.118 ( 5.156 5.642 4.189) 8.715 2.277 ( -3.218 1.783 2.319) 4.349 2.540 ( 13.639 1.005 0.440) 13.683 2.651 ( -1.879 0.223 4.991) 5.338 2.791 ( 3.533 -2.367 -0.393) 4.271 2.966 ( -0.178 6.113 1.719) 6.353 3.125 ( -0.165 1.221 -0.823) 1.482 3.209 ( -1.463 -0.055 -3.843) 4.113 3.407 ( -0.757 1.367 -1.880) 2.444 3.541 ( 1.871 -2.433 -2.068) 3.701 3.624 ( 2.070 -6.307 -0.101) 6.639 3.797 ( -8.097 0.886 -6.937) 10.698 4.141 ( 5.763 4.238 8.032) 10.755 4.933 ( 8.910 11.104 1.832) 14.354 5.603 ( -5.336 -0.628 5.532) 7.711 6.291 ( -2.107 -4.769 2.521) 5.792 6.443 ( 3.293 5.950 -0.546) 6.822 7.125 ( 3.290 -1.220 -3.901) 5.246 7.456 ( -7.089 -10.501 0.024) 12.670 8.125 ( -6.652 -8.862 -6.508) 12.851 8.678 ( 3.305 5.930 3.834) 7.796 9.052 ( -1.249 4.842 3.261) 5.970 9.423 ( 2.967 4.912 2.433) 6.232 9.458 ( 5.388 2.586 1.996) 6.301 13.222 ( -4.031 -3.945 -0.971) 5.723 13.382 ( -1.500 1.333 -3.671) 4.184 13.709 ( -1.370 -3.631 5.985) 7.133 14.356 ( -10.684 -6.355 -21.488) 24.824 15.121 ( 16.002 11.624 17.283) 26.265 15.751 ( 9.248 7.233 -0.039) 11.741 16.505 ( -2.639 -0.828 7.418) 7.917 16.635 ( -4.178 5.403 1.144) 6.925 17.903 ( -2.277 -1.215 -2.458) 3.564 18.041 ( 1.294 -1.000 -7.729) 7.900 18.319 ( -4.102 -4.911 4.412) 7.772 18.468 ( -0.107 0.300 -1.077) 1.123 18.531 ( 1.298 -0.808 -2.540) 2.964 18.823 ( -0.618 -1.744 -3.654) 4.095 18.886 ( 0.798 -0.955 1.371) 1.852 19.161 ( 5.944 4.286 3.503) 8.123 ======================= Grid point 34 (26/102) ======================= q-point: (-0.16 -0.04 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -5.290 -9.500 -11.317) 15.694 1.037 ( -9.198 -15.411 -12.310) 21.764 1.834 ( -11.713 -23.391 -20.083) 32.980 2.458 ( 5.829 12.601 4.378) 14.558 2.570 ( -2.239 3.388 5.828) 7.103 2.838 ( 9.823 2.959 1.307) 10.342 2.939 ( 6.083 0.540 1.924) 6.402 3.005 ( -1.844 8.041 9.400) 12.507 3.221 ( -1.530 4.638 0.102) 4.885 3.293 ( 2.093 3.457 0.300) 4.053 3.395 ( -2.264 0.209 0.016) 2.274 3.488 ( -3.514 -1.978 -3.237) 5.171 3.565 ( 2.954 -4.467 0.734) 5.405 3.714 ( -1.432 -0.838 -4.419) 4.720 4.254 ( 1.740 -0.472 9.044) 9.222 5.288 ( 6.523 9.798 6.484) 13.438 5.552 ( -1.892 1.906 5.394) 6.026 6.120 ( -2.682 -4.833 -3.025) 6.301 6.660 ( 3.428 6.095 2.584) 7.455 7.059 ( -2.353 -4.786 -4.131) 6.746 7.140 ( -3.720 -10.976 -8.254) 14.228 7.854 ( -5.233 -4.691 -6.002) 9.242 8.873 ( 5.543 4.061 5.014) 8.506 9.145 ( -1.320 4.314 5.970) 7.483 9.450 ( 0.449 -1.110 1.527) 1.941 9.651 ( 2.991 5.524 7.087) 9.470 13.119 ( -1.057 -0.922 -2.804) 3.135 13.386 ( -0.898 1.498 -3.527) 3.936 13.619 ( -0.352 -6.377 -5.715) 8.571 14.189 ( -2.362 3.069 -7.856) 8.758 15.556 ( 8.109 7.369 12.844) 16.883 16.019 ( 6.076 5.579 11.459) 14.119 16.404 ( -6.800 -1.095 11.747) 13.617 16.660 ( 0.265 2.007 -0.565) 2.102 17.846 ( -1.061 -1.076 -2.087) 2.577 18.064 ( 1.725 -0.010 -6.979) 7.189 18.166 ( -3.184 -3.414 0.235) 4.674 18.465 ( 0.529 -0.491 -1.360) 1.539 18.545 ( 1.441 -0.226 -6.216) 6.385 18.754 ( -2.639 -2.117 -3.668) 4.990 18.864 ( -0.281 -1.592 0.167) 1.625 19.360 ( 4.607 5.834 0.818) 7.479 ======================= Grid point 35 (27/102) ======================= q-point: ( 0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -5.544 8.615 5.548) 11.650 1.802 ( -0.585 11.962 5.948) 13.372 1.938 ( 2.062 -6.353 -6.601) 9.391 2.080 ( 0.134 0.706 -0.767) 1.051 2.139 ( 1.736 -13.052 -6.492) 14.680 2.756 ( 2.096 4.337 2.405) 5.384 2.868 ( 0.595 0.241 0.888) 1.096 3.062 ( 1.074 -1.159 0.131) 1.586 3.118 ( -0.514 -0.969 -0.581) 1.242 3.203 ( -1.108 -3.805 5.622) 6.878 3.396 ( 1.495 2.695 5.021) 5.892 3.658 ( -1.951 -0.140 -4.021) 4.472 3.753 ( -1.645 -1.183 0.725) 2.152 3.871 ( 2.566 5.672 11.972) 13.494 4.085 ( 0.191 -0.362 -5.449) 5.464 4.723 ( -1.421 -8.111 -13.140) 15.507 5.289 ( 0.992 -2.904 2.049) 3.690 6.260 ( 0.227 4.483 -4.441) 6.314 6.453 ( -0.239 -4.082 3.054) 5.104 7.272 ( -0.002 3.130 -2.004) 3.717 7.789 ( -1.092 5.861 5.722) 8.263 8.083 ( 1.433 4.079 5.480) 6.980 8.614 ( 0.757 -4.380 -6.920) 8.225 8.891 ( -2.600 -3.230 -3.683) 5.546 9.262 ( 0.839 -2.196 0.396) 2.384 9.499 ( 0.597 -1.924 1.382) 2.443 13.080 ( 0.884 1.200 -3.023) 3.371 13.354 ( -2.019 0.998 -1.660) 2.797 14.269 ( -5.481 2.582 9.381) 11.167 14.480 ( 6.002 10.683 19.701) 23.201 15.095 ( 6.721 -5.803 -8.068) 11.997 15.213 ( -7.734 -11.166 -20.121) 24.276 16.149 ( 3.363 -2.829 0.740) 4.457 16.706 ( -1.871 -2.203 3.364) 4.435 17.895 ( -0.445 1.158 -0.845) 1.501 18.170 ( 0.912 0.029 1.412) 1.682 18.247 ( -0.405 1.826 -0.344) 1.902 18.638 ( -2.296 -2.482 3.545) 4.899 18.683 ( -0.132 4.129 -0.582) 4.172 18.860 ( 3.075 1.901 1.861) 4.067 18.919 ( -0.866 2.726 0.996) 3.029 19.128 ( -0.135 -3.547 -4.685) 5.878 ======================= Grid point 36 (28/102) ======================= q-point: (-0.55 -0.05 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 1.074 -4.073 -4.279) 6.005 1.777 ( -3.165 -6.292 -3.776) 7.992 1.883 ( -1.636 0.314 -1.067) 1.978 2.147 ( 4.953 6.852 1.999) 8.688 2.297 ( 4.115 14.181 2.639) 15.000 2.783 ( -1.565 -3.988 1.638) 4.587 2.824 ( -8.358 0.126 -2.018) 8.599 2.956 ( -2.400 -1.197 -0.238) 2.693 3.130 ( 2.136 -1.154 6.173) 6.633 3.193 ( 4.465 -0.559 0.402) 4.517 3.490 ( 4.621 -0.317 1.938) 5.021 3.547 ( -4.831 -4.711 1.260) 6.865 3.667 ( -0.933 1.014 1.773) 2.245 3.846 ( -4.950 -6.620 -6.810) 10.710 4.160 ( 2.916 1.785 -2.449) 4.205 4.703 ( 2.326 3.460 7.692) 8.749 5.244 ( 3.032 -5.112 3.774) 7.041 6.314 ( -3.302 -1.562 4.721) 5.969 6.439 ( 2.794 5.299 -6.176) 8.604 7.333 ( -0.391 2.367 -5.821) 6.296 7.704 ( -8.010 -0.295 -5.143) 9.524 8.229 ( 6.645 -0.994 -3.895) 7.766 8.601 ( 2.864 -1.529 -2.351) 4.008 8.870 ( -1.987 5.782 9.269) 11.104 9.183 ( 0.272 -5.881 2.659) 6.459 9.440 ( -1.120 -3.238 3.898) 5.189 13.217 ( 3.072 5.010 -6.083) 8.459 13.348 ( 0.893 3.168 -1.549) 3.638 14.211 ( -9.355 5.012 6.741) 12.573 14.597 ( -4.745 -7.529 -7.333) 11.531 14.932 ( 0.713 2.786 3.149) 4.264 15.244 ( 10.938 -1.355 6.278) 12.685 16.135 ( 2.799 -6.871 1.149) 7.507 16.585 ( -0.701 -5.366 9.370) 10.820 17.938 ( 1.336 1.896 -1.141) 2.585 18.194 ( 0.785 -0.804 1.366) 1.769 18.275 ( 1.037 1.872 -5.532) 5.932 18.557 ( -2.112 -1.380 2.188) 3.339 18.744 ( -1.325 3.780 1.122) 4.160 18.865 ( -3.141 -0.412 -6.152) 6.919 18.985 ( 0.073 2.618 -3.314) 4.224 19.064 ( -2.719 1.453 3.298) 4.515 ======================= Grid point 37 (29/102) ======================= q-point: (-0.55 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 3.465 -9.558 -13.518) 16.915 1.734 ( 8.199 -5.766 -6.287) 11.832 1.887 ( -5.023 7.330 4.459) 9.942 2.446 ( 3.714 11.698 6.682) 13.975 2.466 ( -12.931 -3.517 1.463) 13.480 2.624 ( -7.254 4.234 1.525) 8.537 2.683 ( -1.421 6.020 0.934) 6.255 2.938 ( 4.649 -6.743 -2.355) 8.522 3.183 ( 1.135 0.451 4.618) 4.776 3.242 ( 4.268 -1.629 1.766) 4.898 3.393 ( -4.847 -0.436 3.982) 6.288 3.572 ( 5.622 -0.664 -2.856) 6.341 3.646 ( -2.156 -1.672 -5.118) 5.800 3.750 ( 4.577 1.543 2.645) 5.507 4.132 ( -0.108 -6.379 -7.243) 9.652 4.792 ( -3.975 4.387 14.082) 15.276 5.230 ( 6.285 -5.824 5.726) 10.305 6.245 ( -0.709 0.813 11.245) 11.297 6.548 ( -2.641 1.992 -13.083) 13.495 7.346 ( -2.926 4.742 -4.126) 6.933 7.601 ( -0.264 -1.735 -12.363) 12.487 8.310 ( 3.582 0.002 -6.508) 7.428 8.618 ( 3.259 -2.599 -2.805) 5.025 8.859 ( -6.919 -1.679 12.009) 13.961 9.194 ( 6.316 2.588 6.511) 9.433 9.356 ( -1.065 -2.742 5.939) 6.628 13.211 ( -3.556 -0.541 -2.611) 4.445 13.640 ( 7.637 9.397 -8.376) 14.723 13.975 ( -9.285 -5.642 -12.579) 16.621 14.485 ( -7.286 10.547 17.357) 21.578 14.954 ( 7.007 -10.477 -11.540) 17.089 15.486 ( 3.238 6.875 18.559) 20.055 15.946 ( 1.550 -12.960 9.439) 16.108 16.565 ( 5.653 -2.042 5.852) 8.389 17.987 ( 0.146 0.472 -1.273) 1.365 18.169 ( 0.192 -1.538 -0.201) 1.563 18.341 ( 1.388 0.278 -5.081) 5.274 18.523 ( 0.067 0.868 -1.102) 1.404 18.766 ( -4.907 1.425 -7.119) 8.763 18.789 ( -1.371 2.232 1.315) 2.931 19.001 ( 0.711 -0.239 -4.386) 4.450 19.079 ( -5.429 5.992 5.389) 9.717 ======================= Grid point 38 (30/102) ======================= q-point: (-0.55 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 10.007 1.460 -14.139) 17.383 1.817 ( 11.269 -5.335 -10.530) 16.319 1.959 ( -1.973 5.809 4.431) 7.568 2.087 ( -15.662 -1.359 4.562) 16.370 2.338 ( -13.597 -5.527 7.125) 16.316 2.776 ( 2.876 9.669 5.197) 11.347 2.804 ( 0.816 -0.224 0.617) 1.047 2.894 ( 2.569 0.093 -1.008) 2.762 3.194 ( -1.186 -3.840 -0.452) 4.044 3.198 ( 1.276 -1.716 2.683) 3.431 3.412 ( -0.257 2.708 8.890) 9.296 3.662 ( 4.240 -1.131 -3.052) 5.345 3.677 ( 3.355 1.470 -1.427) 3.931 3.879 ( 0.130 3.639 2.241) 4.276 4.029 ( 1.172 -0.669 -5.772) 5.928 4.722 ( -1.757 -3.341 2.273) 4.406 5.243 ( 3.710 -2.635 7.225) 8.539 6.320 ( 1.539 3.640 6.280) 7.420 6.426 ( -5.067 -2.926 -7.609) 9.599 7.348 ( -2.832 -0.765 -6.699) 7.313 7.690 ( 1.489 9.132 -5.612) 10.822 8.264 ( -1.021 -8.515 -2.243) 8.864 8.635 ( -2.785 -2.738 2.712) 4.755 8.757 ( 4.127 3.801 -0.612) 5.644 9.287 ( -0.218 -3.199 5.021) 5.957 9.387 ( 4.915 3.749 5.718) 8.421 13.126 ( -3.421 -0.544 -3.067) 4.626 13.531 ( -6.788 -7.610 -7.286) 12.533 14.133 ( 4.348 11.991 -4.854) 13.647 14.612 ( -4.477 9.598 15.353) 18.651 14.846 ( 3.844 -6.352 -5.523) 9.254 15.391 ( -2.003 -11.931 1.168) 12.154 15.975 ( 7.846 2.578 11.928) 14.508 16.657 ( 5.906 -1.438 3.646) 7.088 17.951 ( -1.729 -1.664 -2.583) 3.525 18.160 ( 0.398 -0.256 0.552) 0.727 18.310 ( -2.127 -1.469 -1.826) 3.164 18.586 ( 3.352 0.731 -1.113) 3.607 18.724 ( -2.757 1.983 -4.545) 5.674 18.826 ( -1.726 3.897 0.621) 4.307 18.999 ( -2.717 0.214 -2.598) 3.765 19.074 ( -1.517 2.430 2.651) 3.903 ======================= Grid point 40 (31/102) ======================= q-point: ( 0.45 -0.05 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -11.815 -2.630 14.231) 18.683 1.580 ( -14.611 6.647 12.458) 20.320 2.086 ( 3.263 -3.424 -7.036) 8.478 2.188 ( 14.223 0.634 -4.724) 15.001 2.465 ( 10.831 2.272 -4.638) 11.999 2.751 ( -6.775 8.473 4.181) 11.626 2.819 ( 1.614 -6.838 -0.714) 7.062 2.927 ( -4.103 -7.624 -3.525) 9.348 3.163 ( 2.704 1.436 1.960) 3.635 3.248 ( 0.862 0.052 -0.971) 1.300 3.483 ( -0.271 4.683 7.340) 8.711 3.581 ( -2.361 -3.829 -3.953) 5.989 3.658 ( -5.497 -1.976 0.857) 5.903 3.826 ( -1.684 4.466 11.473) 12.426 4.045 ( -0.272 -3.939 -10.786) 11.486 4.899 ( 9.935 -1.061 -12.142) 15.724 5.383 ( 1.493 3.163 -6.468) 7.353 6.245 ( -0.335 2.184 3.789) 4.386 6.484 ( 2.947 -2.997 -3.923) 5.749 7.237 ( -2.330 1.597 4.412) 5.239 7.527 ( -8.178 -5.644 9.784) 13.945 8.128 ( -5.648 8.993 9.094) 13.981 8.706 ( 2.373 -4.910 -4.156) 6.857 8.878 ( 6.072 0.494 -9.633) 11.398 9.373 ( 3.642 2.122 -3.835) 5.698 9.479 ( -1.273 -3.175 -3.809) 5.120 13.117 ( 1.012 2.617 -1.616) 3.238 13.409 ( 4.262 3.801 4.660) 7.371 13.929 ( -7.509 -12.131 12.099) 18.707 14.534 ( -7.748 12.676 18.945) 24.075 15.042 ( 8.719 -14.532 -20.928) 26.929 15.578 ( 10.426 8.095 -14.667) 19.732 16.211 ( -2.320 2.965 -11.115) 11.736 16.677 ( -1.046 -1.624 1.558) 2.481 17.901 ( -0.058 2.110 2.238) 3.076 18.180 ( -1.364 1.092 -0.507) 1.820 18.234 ( -0.404 0.768 5.053) 5.127 18.540 ( -3.089 -3.099 3.239) 5.444 18.636 ( 0.809 -2.384 3.634) 4.420 18.857 ( -0.867 -0.757 -1.191) 1.656 18.898 ( -0.880 1.763 5.051) 5.421 19.177 ( 5.393 -4.141 -5.527) 8.762 ======================= Grid point 41 (32/102) ======================= q-point: ( 0.45 -0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -3.337 13.412 12.006) 18.307 1.507 ( -11.242 11.845 13.202) 20.999 2.068 ( 6.469 -7.968 -10.228) 14.490 2.433 ( 3.043 -0.937 6.721) 7.437 2.550 ( -0.344 -8.250 1.788) 8.449 2.604 ( 1.483 -1.925 -1.076) 2.657 2.732 ( 1.986 -5.128 -3.254) 6.389 2.894 ( -0.254 3.831 -3.238) 5.023 3.225 ( 0.774 -1.337 2.176) 2.669 3.276 ( 0.359 1.967 -3.606) 4.123 3.452 ( -3.360 -0.985 5.777) 6.755 3.473 ( -0.164 -2.228 -2.610) 3.435 3.572 ( -2.021 3.743 2.332) 4.851 3.910 ( -2.606 -1.120 -2.660) 3.888 4.018 ( 2.306 4.688 -3.079) 6.064 5.021 ( 8.211 -5.149 -9.084) 13.283 5.407 ( -3.864 0.771 -10.100) 10.842 6.265 ( -0.480 -0.269 6.556) 6.579 6.496 ( 3.489 -2.137 -5.623) 6.954 7.217 ( -0.736 -0.295 7.665) 7.706 7.395 ( -3.396 4.972 8.474) 10.395 8.132 ( -7.860 4.670 10.419) 13.861 8.663 ( 3.596 -2.367 -6.175) 7.528 9.061 ( 7.106 1.739 -7.857) 10.736 9.318 ( -5.662 -4.639 -5.815) 9.348 9.463 ( 3.528 -1.036 -5.299) 6.449 13.183 ( -0.043 1.975 1.006) 2.217 13.510 ( -4.294 -4.505 4.509) 7.685 13.728 ( 6.333 4.139 10.642) 13.057 14.580 ( -9.769 7.307 15.370) 19.623 14.953 ( 10.861 -12.036 -19.246) 25.164 15.780 ( 3.159 -2.559 -10.068) 10.858 16.196 ( -4.737 2.837 -14.900) 15.891 16.653 ( -0.219 1.691 -3.303) 3.718 17.944 ( -1.176 2.084 3.289) 4.067 18.162 ( -1.622 0.930 1.367) 2.316 18.220 ( -1.432 -0.256 5.307) 5.503 18.505 ( 1.033 1.432 1.031) 2.044 18.635 ( 3.382 -0.887 5.853) 6.818 18.820 ( -0.858 -1.555 -0.783) 1.942 18.903 ( -1.455 0.745 4.789) 5.060 19.183 ( 6.515 -6.570 -4.951) 10.495 ======================= Grid point 42 (33/102) ======================= q-point: ( 0.45 -0.05 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -3.146 14.840 8.381) 17.331 1.601 ( -7.284 15.568 11.187) 20.507 2.019 ( 8.157 -11.992 -10.976) 18.188 2.202 ( -2.721 -9.619 -1.762) 10.151 2.404 ( -1.076 -12.513 -8.021) 14.902 2.602 ( -2.813 8.939 16.790) 19.228 2.862 ( 3.476 -1.506 -3.526) 5.175 2.938 ( 7.906 0.260 0.963) 7.968 3.211 ( 0.408 -1.225 -0.436) 1.363 3.237 ( -3.068 -1.070 -4.025) 5.173 3.387 ( -3.148 0.843 7.880) 8.527 3.558 ( 3.293 6.486 -0.052) 7.274 3.688 ( 0.734 4.530 6.037) 7.583 3.832 ( 0.868 -2.302 -4.689) 5.295 4.099 ( -0.989 1.055 -2.339) 2.750 4.961 ( 0.210 -10.554 -14.374) 17.834 5.323 ( -2.028 -0.822 -3.927) 4.495 6.234 ( -1.694 0.313 3.730) 4.109 6.504 ( 2.274 -3.161 -4.097) 5.652 7.228 ( -1.444 2.994 4.204) 5.359 7.556 ( 5.659 7.904 9.339) 13.481 8.067 ( -7.477 5.378 10.759) 14.163 8.685 ( 2.236 -3.533 -9.431) 10.317 9.060 ( -1.709 -8.682 -9.313) 12.846 9.230 ( 0.954 2.798 -1.693) 3.406 9.497 ( 2.355 -1.216 -2.001) 3.321 13.136 ( -3.182 -2.746 1.854) 4.594 13.374 ( -2.028 -0.079 -3.408) 3.967 14.059 ( 11.051 8.244 16.526) 21.522 14.446 ( -11.954 3.439 11.917) 17.226 15.008 ( 12.170 -7.142 -12.503) 18.854 15.608 ( -7.502 -9.290 -20.009) 23.301 16.155 ( -0.632 -0.854 -1.870) 2.151 16.714 ( 0.101 2.733 -3.808) 4.689 17.916 ( -2.589 0.151 1.358) 2.927 18.176 ( -0.808 0.107 3.217) 3.319 18.202 ( 0.183 2.008 1.531) 2.531 18.589 ( 1.506 3.786 -0.654) 4.127 18.731 ( 4.106 0.032 6.182) 7.421 18.744 ( -1.477 -1.362 2.985) 3.598 18.896 ( -0.555 1.153 2.504) 2.812 19.176 ( 4.078 -5.223 -5.923) 8.888 ======================= Grid point 43 (34/102) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( -17.066 17.957 0.000) 24.773 0.399 ( 0.026 20.495 0.000) 20.495 0.719 ( 8.095 36.337 0.000) 37.228 2.590 ( 0.126 1.648 0.000) 1.653 2.843 ( -0.126 -11.704 -0.000) 11.705 3.058 ( 2.796 -1.441 -0.000) 3.146 3.080 ( -4.444 -6.345 0.000) 7.747 3.204 ( 8.679 -3.878 -0.000) 9.506 3.302 ( -1.512 -8.311 -0.000) 8.448 3.312 ( -2.348 -1.464 0.000) 2.768 3.417 ( 0.088 -3.043 -0.000) 3.045 3.465 ( -0.792 -0.887 0.000) 1.189 3.490 ( -1.553 8.557 0.000) 8.697 3.673 ( -0.163 2.659 0.000) 2.664 4.316 ( -0.095 2.633 0.000) 2.634 5.607 ( -2.186 -6.449 -0.000) 6.810 5.632 ( 2.280 -3.499 -0.000) 4.176 5.923 ( -0.309 6.919 0.000) 6.926 6.746 ( -1.501 1.132 0.000) 1.880 6.790 ( 1.810 6.179 0.000) 6.439 6.987 ( -0.332 -0.208 0.000) 0.391 7.701 ( 0.827 0.558 -0.000) 0.997 9.048 ( -4.185 0.309 0.000) 4.197 9.335 ( 0.002 -3.466 -0.000) 3.466 9.392 ( 3.510 0.006 -0.000) 3.510 9.863 ( 0.040 -3.834 -0.000) 3.834 13.024 ( -0.309 1.885 0.000) 1.910 13.378 ( -0.258 -0.546 -0.000) 0.604 13.417 ( 0.126 3.339 0.000) 3.341 14.290 ( -0.037 -6.387 -0.000) 6.387 15.822 ( 0.037 -3.188 -0.000) 3.188 16.216 ( 4.795 -1.477 -0.000) 5.018 16.566 ( -4.178 0.235 0.000) 4.185 16.751 ( 0.051 -4.257 -0.000) 4.257 17.791 ( -0.042 1.264 0.000) 1.265 18.028 ( -1.138 -0.029 0.000) 1.138 18.044 ( 1.165 1.485 -0.000) 1.887 18.410 ( -0.056 2.177 0.000) 2.178 18.485 ( -1.971 0.413 0.000) 2.014 18.621 ( 2.480 0.837 -0.000) 2.618 18.822 ( 0.014 1.427 0.000) 1.428 19.456 ( -0.708 -1.704 -0.000) 1.845 ======================= Grid point 44 (35/102) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 8.933 9.701 -0.000) 13.188 0.891 ( 9.465 17.918 0.000) 20.265 1.619 ( 14.435 30.320 0.000) 33.581 2.493 ( -4.674 -16.018 -0.000) 16.686 2.663 ( 2.005 3.394 0.000) 3.942 2.849 ( -10.936 -2.454 0.000) 11.208 2.938 ( -7.330 -4.373 0.000) 8.535 3.135 ( -2.322 -1.443 0.000) 2.734 3.218 ( 8.467 -13.165 -0.000) 15.652 3.292 ( -4.780 -5.717 0.000) 7.452 3.422 ( 9.060 -3.502 -0.000) 9.713 3.432 ( 1.183 -1.492 -0.000) 1.904 3.579 ( 0.348 4.224 0.000) 4.239 3.642 ( -7.678 5.487 0.000) 9.437 4.346 ( -1.595 0.280 0.000) 1.619 5.350 ( -7.533 -9.878 0.000) 12.423 5.602 ( 1.850 -2.105 -0.000) 2.802 6.105 ( 3.429 7.400 0.000) 8.156 6.675 ( -2.941 -5.768 -0.000) 6.474 7.021 ( 0.330 4.407 0.000) 4.419 7.058 ( 6.941 11.621 0.000) 13.536 7.795 ( 4.785 4.111 -0.000) 6.309 8.927 ( -3.868 -4.279 0.000) 5.768 9.213 ( -2.412 -5.798 -0.000) 6.280 9.459 ( 0.722 1.483 0.000) 1.650 9.724 ( -3.475 -6.797 -0.000) 7.634 13.084 ( 1.541 3.266 0.000) 3.611 13.353 ( -0.857 -0.179 0.000) 0.875 13.562 ( 5.317 6.331 -0.000) 8.267 14.115 ( -1.476 -7.483 -0.000) 7.627 15.681 ( -5.306 -7.055 0.000) 8.828 16.148 ( -11.690 -3.697 0.000) 12.260 16.558 ( 7.853 -1.586 -0.000) 8.011 16.629 ( -0.709 -5.796 -0.000) 5.840 17.828 ( 0.566 1.761 0.000) 1.849 17.980 ( -2.159 -0.109 0.000) 2.162 18.168 ( 4.787 4.179 -0.000) 6.355 18.453 ( -0.759 0.454 0.000) 0.884 18.464 ( 0.013 2.665 0.000) 2.665 18.718 ( 2.412 1.893 -0.000) 3.066 18.866 ( 0.451 2.109 0.000) 2.157 19.361 ( -3.388 -3.464 0.000) 4.845 ======================= Grid point 45 (36/102) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 14.137 4.659 -0.000) 14.885 1.416 ( 11.010 14.618 -0.000) 18.300 2.157 ( -4.179 -7.058 -0.000) 8.202 2.299 ( 5.937 8.085 -0.000) 10.031 2.544 ( -15.560 -0.797 0.000) 15.580 2.729 ( -1.544 0.828 0.000) 1.752 2.768 ( 0.943 1.391 0.000) 1.681 2.985 ( -6.067 -12.321 -0.000) 13.733 3.132 ( 1.131 -3.926 -0.000) 4.086 3.153 ( 5.199 1.516 -0.000) 5.416 3.434 ( 0.434 -0.740 -0.000) 0.858 3.463 ( 0.221 -0.170 -0.000) 0.279 3.641 ( -4.616 6.607 0.000) 8.059 3.714 ( 8.182 1.012 -0.000) 8.244 4.227 ( -5.987 -5.278 0.000) 7.981 4.946 ( -11.233 -12.453 0.000) 16.771 5.660 ( 5.257 1.150 -0.000) 5.381 6.329 ( 4.119 8.655 0.000) 9.585 6.430 ( -5.547 -9.783 -0.000) 11.246 7.084 ( -2.321 1.145 0.000) 2.588 7.463 ( 8.837 13.203 0.000) 15.887 8.053 ( 7.350 9.365 -0.000) 11.904 8.726 ( -3.603 -8.462 -0.000) 9.197 9.076 ( -0.316 -3.753 -0.000) 3.766 9.454 ( -2.013 -1.203 0.000) 2.345 9.475 ( -6.815 -8.262 0.000) 10.710 13.202 ( 2.829 3.895 -0.000) 4.814 13.347 ( -0.237 0.525 0.000) 0.576 13.879 ( 11.908 9.140 -0.000) 15.012 14.038 ( 4.184 -1.217 -0.000) 4.357 15.322 ( -12.007 -12.116 0.000) 17.057 15.723 ( -19.321 -7.071 0.000) 20.575 16.565 ( 2.505 -1.912 -0.000) 3.151 16.665 ( 7.873 -5.384 -0.000) 9.538 17.878 ( 1.057 1.891 0.000) 2.166 17.958 ( -0.792 0.834 0.000) 1.150 18.368 ( 4.512 6.203 -0.000) 7.670 18.457 ( 0.205 -0.300 -0.000) 0.364 18.504 ( 0.474 1.540 0.000) 1.611 18.779 ( 0.561 1.805 0.000) 1.890 18.902 ( -0.682 1.537 0.000) 1.681 19.198 ( -5.784 -4.107 0.000) 7.094 ======================= Grid point 46 (37/102) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 15.691 3.098 -0.000) 15.994 1.785 ( 4.009 5.451 -0.000) 6.767 2.117 ( -7.565 6.823 0.000) 10.188 2.142 ( -4.534 -9.046 -0.000) 10.118 2.301 ( -3.004 5.980 0.000) 6.693 2.542 ( -8.709 -14.885 -0.000) 17.246 2.779 ( 1.016 -0.714 -0.000) 1.242 2.843 ( -2.075 0.296 0.000) 2.096 3.308 ( 7.046 7.289 -0.000) 10.138 3.314 ( 5.190 0.194 -0.000) 5.194 3.431 ( 3.435 -1.266 -0.000) 3.661 3.460 ( 1.932 -1.659 -0.000) 2.547 3.699 ( -4.222 8.408 0.000) 9.409 3.893 ( -10.159 -3.013 0.000) 10.596 3.995 ( 11.025 1.048 -0.000) 11.075 4.470 ( -11.857 -11.766 0.000) 16.704 5.843 ( 8.440 3.745 -0.000) 9.234 6.117 ( -5.587 -10.572 -0.000) 11.958 6.623 ( 5.693 11.838 0.000) 13.136 6.923 ( -8.978 -5.558 0.000) 10.559 7.867 ( 8.455 9.740 -0.000) 12.898 8.236 ( -8.609 0.207 0.000) 8.611 8.637 ( 12.265 0.310 -0.000) 12.269 9.052 ( -1.685 -3.249 -0.000) 3.660 9.205 ( -3.023 -2.826 0.000) 4.139 9.331 ( -3.975 -4.936 0.000) 6.337 13.314 ( 1.468 2.821 0.000) 3.180 13.348 ( -0.580 -0.019 0.000) 0.580 14.263 ( 11.828 7.725 -0.000) 14.127 14.353 ( 16.213 9.449 -0.000) 18.765 14.813 ( -12.961 -12.030 0.000) 17.684 15.161 ( -21.474 -9.384 0.000) 23.435 16.639 ( 4.674 -9.062 -0.000) 10.196 16.640 ( 4.415 1.858 -0.000) 4.790 17.939 ( 0.910 2.192 0.000) 2.374 17.967 ( -0.683 0.965 0.000) 1.182 18.429 ( -0.606 -2.142 -0.000) 2.226 18.481 ( -3.165 4.709 0.000) 5.674 18.638 ( 8.263 2.503 -0.000) 8.633 18.825 ( 0.593 1.998 0.000) 2.085 18.901 ( -1.864 1.581 0.000) 2.444 18.986 ( -7.817 -3.896 0.000) 8.734 ======================= Grid point 47 (38/102) ======================= q-point: ( 0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 12.756 3.114 -0.000) 13.130 1.692 ( -18.750 3.021 0.000) 18.992 1.940 ( -5.910 -6.892 0.000) 9.079 2.150 ( 0.439 -7.278 -0.000) 7.291 2.197 ( 6.428 8.041 -0.000) 10.295 2.643 ( 8.162 12.129 0.000) 14.619 2.791 ( -1.442 -0.849 0.000) 1.674 2.802 ( 1.210 -0.965 -0.000) 1.548 3.196 ( -3.713 -13.654 -0.000) 14.149 3.351 ( -1.262 -1.989 -0.000) 2.355 3.470 ( 4.535 -5.417 -0.000) 7.064 3.477 ( -2.125 -3.130 -0.000) 3.783 3.606 ( -8.597 3.065 0.000) 9.127 3.812 ( 2.264 0.560 -0.000) 2.332 4.178 ( -4.492 3.084 0.000) 5.449 4.436 ( 14.812 11.728 -0.000) 18.893 5.830 ( -3.565 -9.433 -0.000) 10.085 6.118 ( 10.374 5.375 -0.000) 11.683 6.603 ( -10.240 -6.126 0.000) 11.933 6.962 ( 3.827 11.243 0.000) 11.877 7.894 ( -12.832 -8.963 0.000) 15.653 8.085 ( 3.736 -2.296 -0.000) 4.385 8.869 ( -7.597 3.145 0.000) 8.222 8.995 ( 10.862 4.349 -0.000) 11.700 9.181 ( 0.837 -1.956 -0.000) 2.128 9.287 ( 5.846 0.578 -0.000) 5.874 13.314 ( -2.164 -0.904 0.000) 2.345 13.364 ( -0.483 1.454 0.000) 1.532 14.290 ( -8.500 -10.579 0.000) 13.571 14.497 ( -15.722 -9.604 0.000) 18.424 14.796 ( 10.646 11.572 -0.000) 15.724 14.973 ( 17.591 11.687 -0.000) 21.119 16.540 ( 4.091 -8.578 -0.000) 9.503 16.762 ( 3.156 1.839 -0.000) 3.653 17.951 ( -2.209 0.155 0.000) 2.214 17.983 ( -1.029 2.064 0.000) 2.306 18.368 ( 0.081 -3.327 -0.000) 3.328 18.511 ( -2.482 4.135 0.000) 4.822 18.755 ( 2.518 -3.018 -0.000) 3.930 18.756 ( -8.651 -2.753 0.000) 9.078 18.874 ( 0.524 1.481 0.000) 1.571 18.981 ( 3.367 6.757 0.000) 7.549 ======================= Grid point 48 (39/102) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -21.395 2.462 0.000) 21.536 1.424 ( -15.869 -11.191 0.000) 19.418 2.110 ( 15.818 5.649 -0.000) 16.796 2.276 ( -16.206 -14.181 0.000) 21.535 2.322 ( 11.052 6.046 -0.000) 12.598 2.631 ( 7.741 0.072 -0.000) 7.741 2.758 ( -1.312 -0.272 0.000) 1.339 2.960 ( 9.763 3.105 -0.000) 10.245 3.182 ( 8.361 4.849 -0.000) 9.666 3.199 ( -5.455 -4.163 0.000) 6.863 3.392 ( 2.164 -3.783 -0.000) 4.358 3.441 ( -0.350 -1.151 -0.000) 1.203 3.588 ( -3.327 4.127 0.000) 5.301 3.775 ( -1.535 -2.621 -0.000) 3.038 4.295 ( 0.694 6.371 0.000) 6.409 4.949 ( 13.098 12.204 -0.000) 17.902 5.631 ( -0.278 -6.808 -0.000) 6.814 6.328 ( -8.195 -3.939 0.000) 9.092 6.430 ( 10.043 5.562 -0.000) 11.481 7.114 ( -3.723 3.147 0.000) 4.875 7.459 ( -12.759 -9.231 0.000) 15.748 7.941 ( -2.532 -9.316 -0.000) 9.654 8.942 ( -2.812 11.387 0.000) 11.729 9.074 ( 3.897 0.212 -0.000) 3.903 9.360 ( 4.555 -3.806 -0.000) 5.936 9.441 ( 10.700 6.159 -0.000) 12.346 13.223 ( -4.479 -1.749 0.000) 4.808 13.363 ( -1.226 0.665 0.000) 1.395 13.959 ( -14.891 -10.078 0.000) 17.981 14.057 ( 0.101 -3.866 -0.000) 3.867 15.309 ( 12.697 11.910 -0.000) 17.408 15.532 ( 16.361 10.837 -0.000) 19.625 16.510 ( 5.938 -3.923 -0.000) 7.117 16.794 ( -0.841 -1.423 -0.000) 1.653 17.897 ( -2.846 -0.392 0.000) 2.873 17.985 ( -2.210 2.077 0.000) 3.033 18.286 ( -0.805 -5.227 -0.000) 5.288 18.526 ( -3.454 2.889 0.000) 4.503 18.572 ( -6.268 -0.656 0.000) 6.302 18.709 ( 1.335 -4.156 -0.000) 4.366 18.892 ( -0.835 0.500 0.000) 0.973 19.202 ( 4.665 6.423 -0.000) 7.938 ======================= Grid point 49 (40/102) ======================= q-point: ( 0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -17.905 -9.496 0.000) 20.267 0.944 ( -21.231 -2.787 0.000) 21.413 1.466 ( -26.517 -18.415 0.000) 32.284 2.527 ( 16.132 3.591 -0.000) 16.527 2.613 ( 2.466 0.948 -0.000) 2.642 2.812 ( 3.921 12.315 0.000) 12.924 2.869 ( 7.236 4.582 -0.000) 8.565 3.091 ( 0.702 -2.432 -0.000) 2.531 3.198 ( 11.216 -1.004 -0.000) 11.261 3.368 ( 5.498 -2.996 -0.000) 6.261 3.369 ( 3.646 -5.255 -0.000) 6.396 3.436 ( 1.321 1.144 -0.000) 1.747 3.629 ( -4.680 8.449 0.000) 9.659 3.664 ( -5.675 -1.783 0.000) 5.949 4.363 ( -1.612 1.337 0.000) 2.094 5.382 ( 9.114 9.408 -0.000) 13.099 5.562 ( 3.420 -3.607 -0.000) 4.970 6.111 ( -7.396 -3.294 0.000) 8.097 6.687 ( 6.279 3.490 -0.000) 7.184 6.971 ( -8.000 -4.002 0.000) 8.946 7.101 ( -9.031 -3.903 0.000) 9.839 7.752 ( -1.679 -4.626 -0.000) 4.921 9.084 ( -3.371 6.954 0.000) 7.728 9.213 ( 5.862 2.423 -0.000) 6.343 9.343 ( 3.617 -4.098 -0.000) 5.466 9.716 ( 7.519 3.590 -0.000) 8.333 13.100 ( -4.118 -1.469 0.000) 4.372 13.362 ( -0.212 0.878 0.000) 0.903 13.579 ( -8.217 -5.685 0.000) 9.992 14.120 ( 7.062 1.385 -0.000) 7.196 15.676 ( 7.375 5.351 -0.000) 9.112 15.985 ( 10.833 7.518 -0.000) 13.186 16.616 ( 7.041 0.910 -0.000) 7.100 16.687 ( -3.711 -3.714 0.000) 5.250 17.835 ( -2.334 -0.627 0.000) 2.417 17.998 ( -1.094 2.740 0.000) 2.950 18.143 ( -2.389 -5.110 -0.000) 5.641 18.475 ( -3.625 -0.316 0.000) 3.639 18.503 ( -3.148 2.238 0.000) 3.863 18.654 ( 1.035 -4.102 -0.000) 4.231 18.863 ( -1.894 -0.417 0.000) 1.939 19.380 ( 3.128 3.691 -0.000) 4.838 ======================= Grid point 51 (41/102) ======================= q-point: (-0.33 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 6.538 -11.945 -14.606) 19.969 1.192 ( -1.689 -16.042 -14.437) 21.648 2.182 ( 1.527 -5.055 -16.436) 17.263 2.421 ( -2.535 4.957 -1.980) 5.909 2.458 ( -3.124 10.131 2.967) 11.009 2.695 ( -1.310 12.894 5.886) 14.235 2.942 ( 0.489 2.182 4.154) 4.718 3.027 ( 5.538 -0.816 4.100) 6.939 3.200 ( 1.204 0.798 3.299) 3.601 3.208 ( -2.820 -1.187 7.342) 7.954 3.363 ( -4.717 -1.597 -5.757) 7.612 3.510 ( -1.043 -3.583 -3.296) 4.978 3.590 ( 0.342 -4.580 -0.916) 4.683 3.772 ( 2.627 -4.876 -1.912) 5.859 4.055 ( 0.618 -2.698 11.292) 11.626 5.151 ( 2.405 10.439 16.189) 19.412 5.355 ( -2.275 0.722 8.881) 9.196 6.262 ( -0.322 4.083 -13.447) 14.057 6.568 ( 0.654 1.901 11.412) 11.588 7.152 ( -0.653 -3.016 -9.958) 10.425 7.393 ( 1.014 -12.039 -16.006) 20.054 7.932 ( -1.338 -1.994 -9.576) 9.872 8.849 ( -2.440 5.343 9.154) 10.876 8.985 ( 6.786 0.053 6.120) 9.138 9.341 ( -5.038 1.390 6.552) 8.381 9.510 ( 1.375 -0.078 9.525) 9.624 13.185 ( 1.111 5.801 -4.607) 7.491 13.416 ( -2.286 3.428 -2.488) 4.813 13.942 ( 3.566 -12.709 -20.375) 24.277 14.277 ( -1.602 0.484 -6.597) 6.806 15.332 ( -1.997 6.541 17.545) 18.831 15.696 ( 1.209 10.285 22.743) 24.990 16.109 ( -0.201 -5.007 10.144) 11.314 16.633 ( 0.245 -4.321 5.586) 7.067 17.899 ( 0.361 1.449 -4.097) 4.361 18.147 ( -0.064 -1.566 -1.412) 2.109 18.197 ( -0.906 -1.204 -5.044) 5.265 18.524 ( 0.878 -2.218 -1.610) 2.878 18.713 ( 3.239 1.145 -5.559) 6.535 18.792 ( -3.519 -1.763 -6.653) 7.730 18.868 ( 0.180 -0.860 -1.554) 1.785 19.364 ( -0.053 8.971 5.061) 10.300 ======================= Grid point 52 (42/102) ======================= q-point: (-0.33 -0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 2.490 -7.483 -16.663) 18.435 1.054 ( 12.002 -10.671 -15.503) 22.322 2.082 ( 7.266 -7.134 -31.791) 33.382 2.491 ( -7.440 6.382 1.340) 9.893 2.657 ( -1.294 10.202 3.100) 10.741 2.865 ( -7.314 -1.478 9.259) 11.891 2.889 ( -3.306 7.601 3.015) 8.820 2.988 ( -7.611 2.247 6.701) 10.387 3.215 ( 2.909 -1.121 8.123) 8.701 3.225 ( 0.931 -1.524 5.283) 5.577 3.323 ( 5.321 -1.281 -3.478) 6.485 3.475 ( 0.691 -2.606 -0.295) 2.712 3.525 ( 2.073 2.637 -2.840) 4.395 3.732 ( 5.234 -8.867 -3.097) 10.752 4.005 ( 1.002 -1.498 13.003) 13.127 5.258 ( -6.386 3.805 13.148) 15.104 5.369 ( 1.469 1.012 13.213) 13.333 6.324 ( -3.003 3.399 -18.607) 19.152 6.583 ( -1.751 1.032 14.585) 14.726 7.141 ( 3.567 -1.780 -12.791) 13.398 7.220 ( 4.270 -6.133 -15.110) 16.857 7.939 ( 2.875 -1.942 -10.247) 10.818 8.836 ( -4.559 5.009 6.918) 9.682 9.050 ( 1.226 -5.469 5.767) 8.042 9.334 ( 1.262 3.214 7.795) 8.525 9.513 ( -1.404 0.188 13.298) 13.374 13.256 ( -5.123 3.929 -6.949) 9.485 13.513 ( 2.276 2.083 -6.247) 6.967 13.717 ( 0.941 -5.067 -15.436) 16.274 14.324 ( 3.185 -2.777 -5.181) 6.686 15.358 ( -7.498 8.879 19.263) 22.497 15.871 ( -1.966 1.163 13.748) 13.937 16.017 ( 5.013 -5.034 17.879) 19.239 16.580 ( 2.128 -2.157 8.552) 9.073 17.929 ( -1.115 0.729 -5.898) 6.047 18.122 ( 0.933 -0.510 -1.704) 2.008 18.180 ( 2.127 -1.734 -5.075) 5.770 18.503 ( -0.636 0.097 -2.007) 2.108 18.705 ( -2.476 0.362 -6.744) 7.193 18.787 ( 2.932 -0.715 -4.633) 5.529 18.861 ( 0.685 -0.790 -2.119) 2.363 19.466 ( -7.399 7.439 4.873) 11.568 ======================= Grid point 55 (43/102) ======================= q-point: (-0.33 -0.08 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -5.921 2.072 10.441) 12.181 1.826 ( 13.819 0.844 -3.623) 14.311 1.911 ( -1.873 -0.415 -2.874) 3.456 2.054 ( -2.152 3.997 -8.229) 9.398 2.290 ( -3.812 4.498 7.889) 9.849 2.578 ( 0.518 -11.219 -1.606) 11.345 2.757 ( -0.954 -6.030 0.883) 6.169 3.028 ( 2.269 6.313 -0.778) 6.753 3.155 ( -0.169 -1.658 -7.541) 7.723 3.265 ( -1.096 2.350 4.263) 4.990 3.370 ( -1.259 -2.376 -6.837) 7.347 3.571 ( 1.406 -7.470 3.023) 8.180 3.756 ( 1.170 0.928 -7.372) 7.521 3.793 ( 2.216 2.861 5.931) 6.948 4.133 ( -1.677 3.941 -2.089) 4.765 4.761 ( -4.837 -4.698 2.915) 7.346 5.419 ( -1.701 9.523 1.929) 9.865 6.245 ( -0.702 -5.055 0.380) 5.117 6.456 ( 0.938 4.429 0.653) 4.574 7.239 ( 1.850 -7.968 -0.390) 8.189 7.579 ( 2.572 1.933 0.913) 3.345 8.263 ( 3.700 -1.705 -3.791) 5.565 8.691 ( 1.397 5.700 -0.467) 5.888 8.900 ( -7.648 3.656 8.272) 11.844 9.288 ( 1.902 -0.304 -0.144) 1.932 9.368 ( -3.316 -6.028 -3.556) 7.744 13.188 ( -1.980 6.134 -1.413) 6.599 13.519 ( 7.242 5.462 7.477) 11.755 13.964 ( 2.516 -9.531 -6.833) 11.994 14.371 ( -7.109 -12.821 6.026) 15.850 15.007 ( 5.950 10.435 -11.597) 16.696 15.572 ( -5.539 1.871 5.520) 8.041 16.137 ( -5.154 5.627 -3.112) 8.241 16.708 ( -0.664 -2.582 3.910) 4.733 17.987 ( 0.165 3.667 -1.446) 3.945 18.197 ( -0.499 1.848 -2.155) 2.882 18.267 ( 3.513 0.660 -0.251) 3.584 18.595 ( 3.082 -3.820 2.825) 5.663 18.637 ( -2.538 -3.394 2.618) 4.981 18.714 ( 0.115 -2.442 -2.721) 3.658 18.928 ( 1.644 -0.377 -2.715) 3.196 19.033 ( -1.274 -3.727 3.175) 5.059 ======================= Grid point 56 (44/102) ======================= q-point: ( 0.67 -0.08 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -2.544 0.169 -5.349) 5.925 1.695 ( -7.425 4.948 4.895) 10.177 2.031 ( -1.510 -0.849 0.963) 1.982 2.241 ( 11.431 5.266 1.412) 12.665 2.343 ( 2.588 -6.137 -0.094) 6.661 2.475 ( -4.778 -3.342 -2.334) 6.280 2.557 ( 3.398 -1.373 1.626) 4.010 3.020 ( 5.284 -7.837 -1.290) 9.539 3.167 ( -4.271 3.190 -4.432) 6.932 3.326 ( -1.859 0.438 0.226) 1.923 3.357 ( 3.197 4.162 0.444) 5.267 3.496 ( 3.783 -3.771 4.591) 7.044 3.737 ( -4.411 2.130 -4.828) 6.878 3.852 ( -1.909 1.363 3.631) 4.323 4.230 ( -1.797 4.934 0.743) 5.303 4.621 ( 3.693 -5.932 -9.279) 11.616 5.534 ( -8.559 9.430 2.478) 12.974 6.138 ( 4.643 -4.868 -2.365) 7.131 6.574 ( -3.185 3.670 4.529) 6.642 7.103 ( 7.378 -8.556 -2.131) 11.497 7.685 ( -3.487 4.605 7.184) 9.218 8.198 ( 5.878 -6.910 0.894) 9.116 8.853 ( -3.237 6.912 -3.165) 8.263 8.885 ( -7.380 4.900 3.547) 9.542 9.195 ( 0.058 -3.981 -5.495) 6.786 9.320 ( 4.358 -1.096 -0.716) 4.550 13.275 ( -2.349 6.487 -2.421) 7.312 13.619 ( -6.071 -7.387 3.581) 10.211 13.895 ( 4.292 0.281 10.022) 10.906 14.139 ( 10.238 -5.529 -3.487) 12.147 15.255 ( -5.328 6.374 1.690) 8.478 15.439 ( -1.376 -2.717 -16.945) 17.217 16.227 ( -3.424 10.856 0.756) 11.409 16.617 ( -1.002 -3.513 1.754) 4.052 18.029 ( -2.482 2.022 -3.530) 4.766 18.210 ( -0.447 0.700 -3.025) 3.137 18.336 ( 1.007 0.433 3.463) 3.633 18.504 ( -1.484 -3.616 4.123) 5.681 18.611 ( 3.519 -2.906 0.485) 4.589 18.706 ( 4.170 -0.930 2.023) 4.727 18.940 ( 1.582 -1.538 -2.363) 3.233 18.982 ( 1.037 -1.406 2.065) 2.705 ======================= Grid point 57 (45/102) ======================= q-point: (-0.33 -0.08 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( -3.412 -9.770 -12.619) 16.320 1.902 ( -1.014 5.254 -2.877) 6.075 1.971 ( -2.409 3.977 6.554) 8.036 2.095 ( -3.372 -12.278 -1.154) 12.785 2.314 ( -4.685 8.972 9.614) 13.960 2.581 ( 14.721 -0.063 -0.802) 14.743 2.780 ( 5.835 2.925 2.323) 6.928 2.990 ( -0.047 -1.733 -3.741) 4.123 3.157 ( -2.427 2.237 -5.596) 6.497 3.259 ( -2.710 -1.620 2.705) 4.158 3.481 ( 3.876 1.025 -2.677) 4.821 3.544 ( 5.584 -2.539 4.520) 7.619 3.679 ( -5.379 2.475 -2.142) 6.296 3.892 ( 1.710 3.639 4.727) 6.206 4.094 ( -4.664 -8.425 -6.954) 11.878 4.721 ( 3.585 5.002 0.077) 6.155 5.454 ( -8.728 2.879 4.869) 10.401 6.247 ( 5.778 1.199 0.418) 5.916 6.453 ( -5.116 -2.026 0.583) 5.533 7.221 ( 8.129 -0.970 -2.422) 8.538 7.588 ( -2.486 -3.880 1.844) 4.964 8.286 ( 3.000 0.215 0.344) 3.027 8.706 ( -4.700 -5.128 -6.777) 9.712 8.829 ( -6.131 4.433 6.865) 10.216 9.280 ( 2.194 5.093 -0.639) 5.582 9.414 ( 4.802 0.202 1.095) 4.929 13.253 ( -7.241 -2.743 3.974) 8.703 13.398 ( -4.346 3.185 -3.276) 6.306 13.887 ( 8.310 -9.011 -9.739) 15.655 14.525 ( 16.343 9.548 16.615) 25.185 14.970 ( -12.309 -8.535 -17.265) 22.857 15.519 ( -3.737 8.417 4.706) 10.342 16.294 ( -4.414 2.371 9.531) 10.768 16.614 ( 2.708 1.491 -5.040) 5.913 17.971 ( -3.991 -0.349 -2.550) 4.749 18.219 ( -0.085 0.133 -5.552) 5.554 18.276 ( -2.828 -1.949 5.825) 6.762 18.508 ( 3.338 -0.315 -3.507) 4.852 18.605 ( 3.198 -3.256 -1.426) 4.781 18.811 ( 3.896 1.053 5.548) 6.860 18.932 ( 0.116 -0.992 -3.193) 3.345 19.025 ( 3.729 1.457 3.192) 5.120 ======================= Grid point 59 (46/102) ======================= q-point: ( 0.29 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -12.135 16.775 6.651) 21.746 1.286 ( -0.852 18.283 9.870) 20.794 2.103 ( 2.200 15.691 9.958) 18.714 2.229 ( 0.311 -13.035 0.061) 13.039 2.466 ( 4.553 -3.978 -9.633) 11.373 2.657 ( 6.687 -8.118 -10.211) 14.659 2.917 ( -2.128 -5.087 -0.400) 5.529 3.081 ( -0.948 1.182 -0.097) 1.519 3.125 ( 4.571 -6.078 11.155) 13.500 3.192 ( -2.885 -3.328 -1.505) 4.654 3.288 ( 0.522 -0.111 0.595) 0.799 3.476 ( 1.098 1.665 9.145) 9.360 3.684 ( -2.031 2.431 -0.416) 3.195 3.770 ( -1.096 0.743 -0.152) 1.333 4.292 ( -0.542 -0.452 -9.379) 9.405 5.219 ( -4.598 -9.534 -11.225) 15.429 5.372 ( 4.947 -6.913 -0.755) 8.535 6.215 ( 0.146 7.710 -2.883) 8.233 6.556 ( -0.489 -9.183 0.533) 9.211 7.163 ( 0.083 8.852 1.027) 8.912 7.373 ( -0.941 13.146 10.543) 16.878 7.840 ( 2.703 4.430 6.233) 8.110 8.925 ( -2.394 -5.898 -9.118) 11.120 9.064 ( -5.478 -3.250 -3.692) 7.362 9.360 ( 5.887 -3.668 -1.555) 7.108 9.564 ( 0.409 -6.251 -1.971) 6.567 13.129 ( 0.219 1.827 -2.727) 3.290 13.380 ( -2.087 0.455 -1.350) 2.527 13.822 ( -1.860 11.455 15.083) 19.031 14.062 ( 0.430 -3.901 9.609) 10.379 15.473 ( 2.675 -8.417 -10.950) 14.067 15.881 ( 1.684 -11.475 -15.391) 19.272 16.275 ( 2.915 -5.285 -7.708) 9.790 16.662 ( -4.116 -1.993 4.966) 6.751 17.872 ( -0.639 2.183 -0.141) 2.279 18.107 ( -1.276 0.714 4.006) 4.265 18.174 ( 1.959 3.641 1.494) 4.396 18.553 ( -4.019 2.951 2.722) 5.681 18.592 ( -0.843 1.618 3.791) 4.207 18.719 ( 4.225 2.531 3.617) 6.110 18.901 ( 0.178 2.234 -1.037) 2.469 19.311 ( -0.309 -4.717 -3.216) 5.718 ======================= Grid point 60 (47/102) ======================= q-point: ( 0.29 -0.09 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -7.738 15.685 7.437) 19.006 1.648 ( 3.764 12.372 9.640) 16.130 2.066 ( 1.974 -1.388 -2.472) 3.455 2.178 ( -1.342 -6.968 -8.709) 11.233 2.444 ( 5.767 -9.495 -12.510) 16.730 2.786 ( -3.014 -1.113 1.016) 3.370 2.835 ( 1.687 6.239 1.575) 6.652 2.907 ( -5.361 -3.920 5.106) 8.377 3.056 ( -0.327 -3.923 3.645) 5.365 3.243 ( 5.352 0.270 -3.892) 6.623 3.293 ( 0.968 0.142 10.223) 10.269 3.584 ( 1.179 1.154 9.397) 9.541 3.639 ( 2.473 -1.144 4.320) 5.107 3.809 ( -1.309 6.461 -2.521) 7.057 4.198 ( -5.448 -3.103 -7.817) 10.021 4.889 ( -8.370 -10.266 -5.103) 14.195 5.386 ( 9.887 -6.599 -4.530) 12.720 6.320 ( -3.216 -9.818 4.162) 11.139 6.425 ( 2.539 9.964 -5.984) 11.897 7.289 ( -4.763 6.133 1.766) 7.963 7.594 ( 0.219 11.103 0.594) 11.121 8.098 ( 10.168 7.330 6.805) 14.263 8.729 ( -7.320 -3.439 -3.302) 8.736 8.901 ( 0.557 -6.861 -5.099) 8.566 9.312 ( 0.745 -8.064 -2.426) 8.454 9.454 ( -0.935 -4.628 2.701) 5.440 13.235 ( 2.547 5.194 -4.569) 7.371 13.367 ( 0.058 1.792 -4.046) 4.425 13.852 ( -6.520 5.695 7.623) 11.535 14.262 ( 11.586 7.742 22.683) 26.621 15.174 ( -12.577 -11.851 -11.822) 20.938 15.677 ( 0.938 -11.194 -16.370) 19.854 16.298 ( 8.309 -7.066 -2.850) 11.273 16.504 ( -1.158 -6.646 9.767) 11.870 17.912 ( 0.044 2.446 -0.726) 2.552 18.105 ( -1.431 1.934 5.573) 6.070 18.312 ( 4.243 3.992 -3.472) 6.782 18.511 ( -2.893 0.750 2.068) 3.635 18.632 ( -2.612 4.336 1.678) 5.333 18.833 ( 1.790 2.934 4.043) 5.306 18.936 ( -1.005 1.878 -2.452) 3.248 19.189 ( -3.678 -3.541 -4.044) 6.514 ======================= Grid point 61 (48/102) ======================= q-point: ( 0.29 -0.09 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -1.586 12.964 7.474) 15.048 1.772 ( 2.414 -4.639 -3.174) 6.118 2.007 ( 2.198 -3.127 -0.623) 3.873 2.306 ( 4.845 5.188 -3.330) 7.841 2.386 ( -0.180 1.544 -2.017) 2.547 2.552 ( -14.498 -0.637 1.158) 14.558 2.678 ( -2.284 -4.754 -0.833) 5.339 2.981 ( -1.805 -1.845 6.108) 6.631 3.066 ( 6.095 3.186 -3.140) 7.560 3.271 ( 2.280 -4.418 0.165) 4.974 3.385 ( 1.016 1.092 3.468) 3.776 3.505 ( 1.722 -4.266 6.772) 8.186 3.748 ( -0.264 2.498 -7.613) 8.017 3.909 ( 0.281 -0.763 -4.695) 4.765 4.114 ( -0.016 6.940 7.645) 10.325 4.532 ( -8.204 -7.522 6.753) 13.019 5.473 ( 11.848 -8.053 -10.331) 17.663 6.079 ( -1.489 -7.452 10.222) 12.738 6.689 ( 1.360 10.035 -10.835) 14.831 7.196 ( -11.160 4.337 6.205) 13.485 7.814 ( 2.675 5.606 -10.127) 11.880 8.345 ( -1.299 1.714 -3.416) 4.036 8.595 ( 1.738 2.036 11.500) 11.807 8.871 ( 7.271 -5.340 -6.733) 11.257 9.148 ( -1.341 -5.618 0.636) 5.811 9.325 ( -1.899 -5.118 4.608) 7.144 13.282 ( -1.841 0.379 -3.945) 4.370 13.544 ( 2.396 8.931 1.625) 9.388 13.947 ( 3.631 9.406 -3.663) 10.728 14.541 ( -5.949 -8.648 -0.724) 10.522 14.795 ( 4.329 6.572 11.961) 14.318 15.396 ( -9.123 -10.777 -0.610) 14.133 16.200 ( 6.397 -15.354 -2.961) 16.895 16.502 ( 8.649 -2.643 4.386) 10.051 17.965 ( 0.204 2.386 -0.594) 2.467 18.120 ( -1.005 1.895 5.514) 5.917 18.425 ( -1.266 -0.442 -2.933) 3.225 18.510 ( 3.382 2.741 -2.059) 4.816 18.662 ( -3.711 5.493 0.883) 6.688 18.897 ( -1.581 2.146 1.269) 2.952 18.926 ( -2.844 1.462 -3.417) 4.680 19.058 ( -3.763 -1.025 -1.546) 4.195 ======================= Grid point 63 (49/102) ======================= q-point: ( 0.29 -0.09 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 4.278 6.347 2.613) 8.087 1.799 ( 8.163 1.330 -9.753) 12.787 2.034 ( -2.561 -6.161 -0.337) 6.681 2.070 ( -14.437 -1.599 3.385) 14.915 2.338 ( -3.761 1.702 5.691) 7.031 2.542 ( 2.573 0.779 -4.297) 5.069 2.768 ( 2.758 6.811 -3.562) 8.166 2.945 ( 0.738 -2.535 7.736) 8.174 3.070 ( -4.270 -1.963 2.953) 5.550 3.265 ( 3.938 -2.950 1.113) 5.045 3.301 ( -0.391 -3.109 -0.136) 3.136 3.558 ( 2.080 -0.193 7.851) 8.124 3.691 ( -2.499 1.697 -5.557) 6.325 3.931 ( -5.927 -1.146 0.233) 6.041 4.113 ( 2.207 -1.071 -4.347) 4.992 4.574 ( 7.092 9.905 10.299) 15.952 5.442 ( 6.544 -13.236 -10.484) 18.109 6.080 ( 7.586 1.320 10.287) 12.850 6.667 ( -10.162 -1.482 -9.532) 14.012 7.259 ( -2.830 13.491 3.809) 14.301 7.780 ( -5.779 -4.364 -10.750) 12.962 8.246 ( -7.921 -1.466 9.681) 12.594 8.720 ( 6.391 0.051 -6.085) 8.825 8.912 ( 6.889 -5.738 -7.932) 11.971 9.159 ( 4.756 4.745 7.457) 10.037 9.243 ( 1.152 -2.437 5.141) 5.804 13.235 ( -2.264 -0.730 -6.147) 6.591 13.655 ( -4.954 4.470 10.326) 12.294 14.076 ( -9.467 -8.393 -8.678) 15.342 14.364 ( 9.614 10.126 -10.874) 17.697 14.947 ( -10.276 -8.686 9.077) 16.231 15.244 ( 11.071 11.849 17.487) 23.849 16.061 ( 10.141 -14.110 -8.123) 19.181 16.632 ( 8.655 -2.726 2.829) 9.504 17.986 ( -1.690 0.868 -0.843) 2.079 18.138 ( -0.493 1.253 4.103) 4.318 18.342 ( -3.680 -1.564 -0.694) 4.058 18.611 ( 2.642 -0.126 -1.260) 2.929 18.700 ( -3.695 4.506 0.627) 5.861 18.818 ( -5.451 0.452 -6.133) 8.217 18.925 ( -2.171 2.061 2.041) 3.623 19.059 ( 0.721 3.746 -1.104) 3.971 ======================= Grid point 65 (50/102) ======================= q-point: ( 0.29 -0.09 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -14.626 -7.280 1.773) 16.434 1.747 ( -17.193 -6.257 5.949) 19.239 1.916 ( 9.495 5.959 -0.055) 11.210 2.113 ( 10.952 7.586 -10.544) 16.990 2.354 ( 6.396 -7.889 -6.410) 12.010 2.596 ( -9.844 4.116 7.238) 12.893 2.819 ( 4.727 2.282 6.235) 8.150 2.856 ( 1.528 2.273 0.146) 2.743 3.176 ( -0.849 2.461 -0.183) 2.610 3.222 ( 2.965 -2.498 1.294) 4.087 3.264 ( 0.551 -2.129 3.211) 3.892 3.523 ( -2.452 -1.606 13.199) 13.521 3.748 ( 1.565 1.986 0.060) 2.529 3.760 ( -3.957 -1.182 0.562) 4.168 4.232 ( 3.261 2.791 -10.726) 11.553 4.948 ( 10.514 9.178 -2.704) 14.216 5.316 ( 5.865 -10.110 -5.183) 12.785 6.310 ( 7.607 2.904 2.970) 8.667 6.430 ( -7.083 -2.009 -4.259) 8.506 7.334 ( -7.850 2.216 -1.939) 8.384 7.592 ( -9.890 1.927 3.347) 10.617 7.989 ( -7.276 -6.195 9.825) 13.706 8.807 ( 5.440 -0.863 -10.515) 11.870 9.053 ( 9.269 0.835 -8.250) 12.437 9.222 ( 0.972 -1.295 3.651) 3.994 9.387 ( 7.086 4.268 4.686) 9.507 13.177 ( -2.255 -0.612 -6.629) 7.028 13.510 ( -5.825 -4.756 -1.229) 7.620 13.915 ( -5.161 4.852 8.912) 11.384 14.269 ( -8.259 -12.737 15.270) 21.532 15.096 ( 10.554 14.218 -14.134) 22.656 15.621 ( 10.675 4.085 1.657) 11.549 16.094 ( 11.482 -3.794 -7.208) 14.078 16.695 ( 5.015 -4.784 3.621) 7.820 17.940 ( -2.756 -0.747 -0.907) 2.996 18.135 ( -1.366 0.302 2.287) 2.681 18.242 ( -3.703 -1.019 0.618) 3.890 18.617 ( 0.348 -1.403 1.111) 1.823 18.693 ( -2.545 0.304 1.792) 3.128 18.714 ( -6.628 2.112 2.194) 7.295 18.926 ( -1.769 1.410 -1.262) 2.590 19.189 ( 3.820 3.797 -3.787) 6.584 ======================= Grid point 69 (51/102) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 0.000 0.000 -20.051) 20.051 0.398 ( 0.000 0.000 -20.051) 20.051 0.987 ( 0.000 0.000 -49.680) 49.680 2.757 ( 0.000 0.000 -0.763) 0.763 2.922 ( -0.000 -0.000 2.573) 2.573 2.991 ( -0.000 -0.000 6.079) 6.079 2.991 ( -0.000 -0.000 6.079) 6.079 3.271 ( -0.000 -0.000 5.694) 5.694 3.303 ( 0.000 0.000 -1.561) 1.561 3.303 ( 0.000 0.000 -1.561) 1.561 3.415 ( -0.000 -0.000 3.123) 3.123 3.415 ( -0.000 -0.000 3.123) 3.123 3.420 ( -0.000 -0.000 4.199) 4.199 3.452 ( 0.000 0.000 -2.031) 2.031 4.195 ( -0.000 -0.000 9.437) 9.437 5.585 ( -0.000 -0.000 8.028) 8.028 5.585 ( -0.000 -0.000 8.028) 8.028 6.000 ( 0.000 0.000 -16.247) 16.247 6.828 ( 0.000 0.000 -9.736) 9.736 6.828 ( 0.000 0.000 -9.736) 9.736 6.899 ( -0.000 -0.000 10.005) 10.005 7.754 ( 0.000 0.000 -5.831) 5.831 9.019 ( -0.000 -0.000 2.505) 2.505 9.019 ( -0.000 -0.000 2.505) 2.505 9.486 ( -0.000 -0.000 5.388) 5.388 9.800 ( -0.000 -0.000 9.883) 9.883 13.137 ( 0.000 0.000 -12.981) 12.981 13.414 ( 0.000 0.000 -3.093) 3.093 13.414 ( 0.000 0.000 -3.093) 3.093 14.339 ( -0.000 -0.000 1.591) 1.591 15.765 ( -0.000 -0.000 8.724) 8.724 16.139 ( -0.000 -0.000 8.821) 8.821 16.139 ( -0.000 -0.000 8.821) 8.821 16.736 ( -0.000 -0.000 7.042) 7.042 17.833 ( 0.000 0.000 -5.429) 5.429 18.055 ( 0.000 0.000 -2.369) 2.369 18.055 ( 0.000 0.000 -2.369) 2.369 18.490 ( 0.000 0.000 -0.944) 0.944 18.644 ( 0.000 0.000 -3.173) 3.173 18.644 ( 0.000 0.000 -3.173) 3.173 18.819 ( 0.000 0.000 -1.128) 1.128 19.775 ( -0.000 -0.000 4.624) 4.624 ======================= Grid point 71 (52/102) ======================= q-point: (-0.10 -0.10 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 18.537 2.063 -5.504) 19.447 1.262 ( 13.521 12.117 -11.180) 21.322 2.089 ( 13.532 16.318 -12.765) 24.746 2.305 ( -9.456 -9.112 4.062) 13.746 2.552 ( -11.253 0.080 1.509) 11.354 2.663 ( -0.077 -3.128 3.921) 5.017 2.789 ( -8.256 -2.139 1.761) 8.708 3.042 ( 0.686 -1.559 8.622) 8.789 3.177 ( -5.950 -4.087 -2.371) 7.598 3.292 ( 0.676 -5.741 -0.956) 5.859 3.403 ( -0.637 1.847 0.747) 2.092 3.480 ( -2.065 3.562 -1.400) 4.349 3.546 ( 1.622 1.345 -0.547) 2.177 3.803 ( 4.856 0.431 -7.778) 9.180 4.216 ( -1.812 -3.305 9.550) 10.267 5.144 ( -8.452 -10.498 3.698) 13.976 5.568 ( 0.075 2.813 5.658) 6.319 6.191 ( 4.422 4.519 -0.744) 6.366 6.575 ( -5.422 -6.419 1.957) 8.627 7.092 ( 2.054 2.554 -4.571) 5.625 7.272 ( 8.716 7.825 -4.119) 12.416 7.953 ( 4.563 8.531 -7.058) 11.975 8.809 ( -1.291 -7.377 7.671) 10.721 9.151 ( -0.717 -5.139 1.470) 5.393 9.405 ( -3.674 3.842 2.903) 6.057 9.567 ( -5.684 -5.617 4.792) 9.317 13.156 ( 2.520 2.647 -1.524) 3.960 13.412 ( 1.575 -1.135 -5.760) 6.079 13.652 ( 3.499 2.261 2.767) 5.001 14.257 ( 4.636 4.033 -15.100) 16.302 15.335 ( -13.738 -10.331 17.122) 24.261 15.874 ( -8.524 -5.589 0.345) 10.199 16.470 ( -1.168 2.619 11.676) 12.023 16.701 ( 4.294 -1.549 1.735) 4.883 17.878 ( 2.056 1.321 -2.799) 3.716 18.041 ( -0.228 -0.913 -7.043) 7.106 18.226 ( 2.737 4.519 2.144) 5.701 18.481 ( 2.150 -1.103 -1.143) 2.674 18.533 ( 0.391 -0.901 -4.454) 4.561 18.775 ( -0.257 3.333 -3.910) 5.144 18.870 ( 0.400 0.659 0.486) 0.911 19.261 ( -5.225 -5.848 2.793) 8.324 ======================= Grid point 72 (53/102) ======================= q-point: (-0.10 -0.10 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 18.888 0.112 -4.785) 19.485 1.735 ( 9.590 8.872 -8.172) 15.410 2.003 ( -5.810 1.745 3.302) 6.907 2.232 ( -14.672 -0.448 0.914) 14.707 2.304 ( -1.887 -9.010 1.890) 9.398 2.681 ( -0.678 -2.437 5.972) 6.486 2.746 ( -0.913 4.552 3.555) 5.847 2.889 ( -5.334 -9.517 -4.146) 11.671 3.168 ( 2.863 8.234 -2.255) 9.005 3.269 ( 3.886 1.170 -0.278) 4.067 3.409 ( -0.712 0.296 0.103) 0.778 3.512 ( -0.459 0.399 2.077) 2.164 3.610 ( 0.989 4.699 -6.069) 7.739 3.891 ( -0.393 1.990 -3.385) 3.946 4.085 ( 2.010 -5.322 2.951) 6.409 4.741 ( -10.869 -11.482 -2.120) 15.952 5.698 ( 4.242 6.139 5.207) 9.099 6.247 ( -6.166 -6.298 3.942) 9.655 6.467 ( 5.374 5.408 -2.232) 7.944 7.053 ( -3.922 -5.531 -2.101) 7.099 7.622 ( 9.538 9.824 2.680) 13.953 8.175 ( -1.256 4.830 -3.187) 5.921 8.702 ( 5.260 -3.247 1.774) 6.431 9.081 ( 1.626 -0.678 0.837) 1.951 9.302 ( -8.510 -7.006 0.263) 11.026 9.365 ( -4.660 -0.507 2.431) 5.280 13.285 ( 1.649 4.971 -2.215) 5.686 13.418 ( 2.628 -2.968 -6.045) 7.229 13.809 ( 8.693 4.791 13.706) 16.922 14.561 ( 8.079 8.372 -18.076) 21.496 14.811 ( -13.130 -10.940 14.221) 22.234 15.536 ( -12.489 -8.466 -11.176) 18.777 16.507 ( -1.780 5.610 7.652) 9.654 16.715 ( 2.821 -5.279 4.829) 7.690 17.950 ( 2.147 1.676 -4.016) 4.852 18.033 ( 0.686 -0.821 -6.774) 6.858 18.364 ( 0.155 5.496 2.971) 6.249 18.483 ( 1.361 -2.758 -0.707) 3.155 18.556 ( 4.280 0.154 1.700) 4.608 18.812 ( -1.881 1.661 -0.500) 2.559 18.874 ( -0.222 0.173 -0.253) 0.379 19.050 ( -5.048 -5.050 2.712) 7.638 ======================= Grid point 73 (54/102) ======================= q-point: (-0.10 -0.10 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -15.153 0.397 -4.107) 15.705 1.690 ( 15.153 -0.397 -4.107) 15.705 2.069 ( 1.916 -6.094 0.138) 6.389 2.069 ( -1.916 6.094 0.138) 6.389 2.371 ( -8.555 -14.188 -0.342) 16.571 2.371 ( 8.555 14.188 -0.342) 16.571 2.773 ( 2.609 -3.750 3.171) 5.561 2.773 ( -2.609 3.750 3.171) 5.561 3.358 ( -1.382 0.145 0.674) 1.545 3.358 ( 1.382 -0.145 0.674) 1.545 3.413 ( -1.130 -4.359 5.481) 7.094 3.413 ( 1.130 4.359 5.481) 7.094 3.777 ( -2.635 -5.900 -5.042) 8.196 3.777 ( 2.635 5.900 -5.042) 8.196 4.303 ( -10.987 -9.977 -6.099) 16.045 4.303 ( 10.987 9.977 -6.099) 16.045 5.952 ( -5.825 -9.012 3.785) 11.379 5.952 ( 5.825 9.012 3.785) 11.379 6.769 ( -7.234 -9.961 -1.174) 12.366 6.769 ( 7.234 9.961 -1.174) 12.366 7.994 ( -8.229 -9.006 4.532) 13.014 7.994 ( 8.229 9.006 4.532) 13.014 8.940 ( -9.333 -7.894 -4.657) 13.081 8.940 ( 9.333 7.894 -4.657) 13.081 9.221 ( -4.144 -3.826 2.477) 6.160 9.221 ( 4.144 3.826 2.477) 6.160 13.382 ( 1.846 -5.175 -4.524) 7.117 13.382 ( -1.846 5.175 -4.524) 7.117 14.206 ( -15.947 -10.175 17.816) 25.986 14.206 ( 15.947 10.175 17.816) 25.986 15.081 ( -14.742 -10.305 -19.821) 26.766 15.081 ( 14.742 10.305 -19.821) 26.766 16.617 ( 0.900 -7.479 6.416) 9.896 16.617 ( -0.900 7.479 6.416) 9.896 18.013 ( 0.277 -2.295 -5.554) 6.016 18.013 ( -0.277 2.295 -5.554) 6.016 18.436 ( 1.400 -4.274 0.296) 4.507 18.436 ( -1.400 4.274 0.296) 4.507 18.708 ( -6.534 -2.520 6.253) 9.389 18.708 ( 6.534 2.520 6.253) 9.389 18.913 ( -1.357 -2.496 -1.816) 3.372 18.913 ( 1.357 2.496 -1.816) 3.372 ======================= Grid point 78 (55/102) ======================= q-point: (-0.49 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 2.748 -8.295 -9.440) 12.863 1.760 ( 0.081 -13.625 -12.806) 18.699 2.007 ( -3.299 10.344 1.892) 11.021 2.083 ( 0.601 7.150 5.058) 8.779 2.242 ( -0.697 14.225 9.214) 16.963 2.766 ( 0.392 -1.647 -1.708) 2.405 2.888 ( 0.531 0.583 -1.322) 1.539 3.014 ( 7.280 -3.837 3.354) 8.886 3.105 ( -5.348 -1.005 4.948) 7.355 3.150 ( -1.555 -0.528 2.039) 2.618 3.438 ( 0.972 1.015 3.901) 4.146 3.624 ( -2.600 -3.515 -1.603) 4.657 3.679 ( -0.810 -4.433 0.665) 4.555 3.914 ( -0.873 -2.482 -0.875) 2.773 4.087 ( 4.569 -0.948 -5.780) 7.429 4.668 ( -0.512 3.398 3.813) 5.133 5.222 ( -0.105 -3.880 7.543) 8.483 6.363 ( -1.131 -4.270 9.199) 10.204 6.392 ( 1.367 8.230 -10.508) 13.417 7.331 ( -0.278 2.787 -7.643) 8.140 7.824 ( 0.296 -2.540 -6.085) 6.600 8.129 ( -0.893 0.561 -2.645) 2.847 8.590 ( -1.280 2.144 1.889) 3.131 8.853 ( 3.999 -0.509 2.860) 4.943 9.215 ( -3.494 -2.547 4.807) 6.465 9.438 ( 1.395 -4.376 4.959) 6.759 13.149 ( 2.802 5.963 -5.385) 8.509 13.402 ( -5.280 3.834 -3.739) 7.521 14.315 ( 3.028 1.859 4.184) 5.489 14.584 ( -2.415 -2.642 -2.278) 4.243 14.982 ( 12.018 -3.550 2.576) 12.793 15.124 ( -12.768 2.724 3.084) 13.415 16.059 ( 4.810 -6.413 6.142) 10.099 16.617 ( -2.288 -6.818 7.795) 10.606 17.929 ( -0.402 2.353 -2.870) 3.733 18.171 ( 1.197 -0.047 0.537) 1.313 18.281 ( -1.265 1.539 -3.108) 3.691 18.586 ( -0.777 -2.567 1.051) 2.881 18.749 ( 0.602 2.656 -1.127) 2.947 18.884 ( 1.518 0.584 -2.851) 3.282 18.990 ( -0.782 2.341 -5.136) 5.698 19.097 ( -0.318 2.278 4.394) 4.959 ======================= Grid point 79 (56/102) ======================= q-point: (-0.49 -0.11 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.334 -10.825 -13.549) 17.345 1.560 ( 8.675 -12.117 -12.128) 19.214 2.062 ( -11.606 12.039 7.648) 18.388 2.340 ( 5.199 11.969 4.134) 13.688 2.575 ( 4.189 13.011 1.551) 13.757 2.709 ( -6.501 -2.440 3.719) 7.877 2.820 ( -4.648 -1.334 -2.620) 5.499 2.916 ( -5.947 -2.527 1.977) 6.758 3.110 ( 6.755 -0.627 2.300) 7.163 3.172 ( 2.424 -2.428 2.927) 4.510 3.446 ( 2.217 -1.898 -1.587) 3.322 3.498 ( -2.060 -1.975 2.742) 3.958 3.653 ( 2.840 -4.342 -0.996) 5.283 3.742 ( -4.117 -1.394 -3.195) 5.395 4.096 ( 3.634 -7.164 -8.850) 11.952 4.835 ( 0.139 8.199 17.006) 18.880 5.146 ( 1.700 -4.597 9.414) 10.614 6.259 ( -0.646 -3.197 16.251) 16.575 6.587 ( -1.258 8.837 -17.395) 19.551 7.374 ( 0.085 1.849 -9.475) 9.654 7.647 ( -4.486 -5.047 -13.516) 15.109 8.200 ( 6.697 -1.743 -9.705) 11.920 8.609 ( -2.078 2.469 4.179) 5.280 8.995 ( -3.013 5.755 14.211) 15.625 9.064 ( 3.504 -5.586 4.148) 7.790 9.363 ( 0.498 -4.624 7.741) 9.031 13.301 ( -5.080 4.103 -6.293) 9.069 13.487 ( 6.580 10.216 -6.587) 13.822 14.188 ( -11.991 -7.491 -11.459) 18.199 14.527 ( 6.175 -0.392 0.811) 6.241 14.905 ( -5.129 -1.691 2.310) 5.874 15.355 ( 9.239 9.899 21.685) 25.565 15.948 ( -0.112 -12.272 8.327) 14.831 16.470 ( 3.337 -6.194 11.712) 13.663 17.984 ( 0.053 2.753 -3.039) 4.101 18.172 ( -0.259 -1.281 -0.492) 1.396 18.302 ( 1.798 0.417 -6.037) 6.313 18.537 ( -1.004 -0.393 -0.332) 1.128 18.801 ( -0.033 2.245 0.123) 2.249 18.853 ( -3.617 -0.703 -7.122) 8.018 18.980 ( 1.251 -1.541 -5.905) 6.230 19.182 ( -4.488 8.306 7.164) 11.852 ======================= Grid point 80 (57/102) ======================= q-point: (-0.49 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 7.205 -1.343 -15.528) 17.170 1.581 ( 12.364 -7.574 -13.111) 19.548 2.065 ( -8.778 8.809 5.700) 13.680 2.403 ( -16.087 -2.432 4.476) 16.875 2.609 ( -13.350 -4.059 7.136) 15.672 2.687 ( 5.020 11.767 7.598) 14.880 2.785 ( 1.820 -5.516 -2.686) 6.400 2.844 ( 2.173 6.216 -4.413) 7.927 3.160 ( 2.610 -2.545 3.662) 5.167 3.197 ( 1.958 -3.160 1.263) 3.926 3.416 ( -0.552 1.532 6.167) 6.379 3.564 ( 6.226 -0.160 -3.286) 7.042 3.603 ( 2.771 -1.606 -2.923) 4.336 3.824 ( 3.879 4.133 2.118) 6.051 4.004 ( 2.661 -5.330 -11.119) 12.615 4.826 ( -7.559 -0.553 13.272) 15.284 5.160 ( 4.554 -1.451 11.916) 12.839 6.261 ( 3.364 0.651 16.788) 17.134 6.580 ( -9.274 1.264 -17.734) 20.053 7.393 ( -1.567 -0.551 -10.094) 10.230 7.625 ( 4.610 4.785 -13.283) 14.852 8.231 ( 3.500 -7.168 -10.142) 12.903 8.664 ( -0.340 6.104 3.087) 6.849 8.794 ( -6.820 -3.709 10.818) 13.316 9.265 ( 6.479 3.157 9.671) 12.062 9.287 ( 1.344 -3.839 7.282) 8.341 13.231 ( -7.205 2.612 -5.161) 9.240 13.660 ( -5.430 -7.355 -9.279) 13.026 14.033 ( 4.461 12.094 -11.436) 17.232 14.637 ( 5.594 -3.897 -0.272) 6.823 14.811 ( -4.466 4.390 8.567) 10.611 15.498 ( -7.330 -9.820 12.188) 17.284 15.801 ( 9.788 2.144 16.936) 19.678 16.513 ( 8.493 -3.199 8.822) 12.656 17.991 ( -2.422 -0.051 -4.036) 4.708 18.153 ( 0.315 0.024 -0.434) 0.537 18.325 ( 0.862 -1.640 -4.067) 4.468 18.542 ( 0.932 0.905 -1.977) 2.365 18.778 ( -2.832 0.665 -4.867) 5.670 18.846 ( -0.527 2.831 -1.797) 3.394 18.990 ( 1.982 -0.914 -5.835) 6.230 19.188 ( -7.904 4.457 7.120) 11.534 ======================= Grid point 83 (58/102) ======================= q-point: ( 0.51 -0.11 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -6.574 8.840 12.691) 16.806 1.743 ( -12.680 9.570 11.552) 19.643 1.988 ( 0.948 -6.290 -8.654) 10.740 2.221 ( 13.955 2.625 -3.153) 14.546 2.498 ( 7.868 -0.436 -4.621) 9.135 2.581 ( 0.353 -12.454 -1.324) 12.529 2.759 ( -3.211 -6.778 -3.803) 8.409 2.966 ( -3.455 5.912 2.857) 7.420 3.193 ( 1.783 1.939 4.970) 5.625 3.249 ( 1.386 0.565 -0.293) 1.525 3.481 ( -0.973 -4.387 -0.737) 4.554 3.501 ( -1.740 -3.486 -0.148) 3.899 3.658 ( -4.876 2.645 2.616) 6.133 3.933 ( 0.434 -1.544 -2.238) 2.753 3.990 ( -0.828 5.433 2.353) 5.978 4.856 ( 8.272 -3.943 -5.982) 10.944 5.465 ( -1.568 5.381 -7.825) 9.625 6.268 ( 0.505 -1.565 0.127) 1.650 6.442 ( 1.341 0.502 -0.160) 1.440 7.216 ( 0.264 -4.677 4.754) 6.674 7.492 ( -5.603 3.011 3.967) 7.497 8.256 ( -4.105 1.951 5.571) 7.190 8.634 ( -1.187 0.503 0.877) 1.559 8.931 ( 6.036 3.930 -8.692) 11.288 9.378 ( 4.523 -1.594 -2.212) 5.282 9.397 ( -1.925 -5.149 -4.163) 6.896 13.201 ( -1.876 5.832 -2.603) 6.656 13.498 ( 5.353 4.669 8.047) 10.734 13.729 ( -6.337 -7.774 7.215) 12.355 14.696 ( 4.581 -10.393 -10.866) 15.718 14.817 ( -3.598 6.231 10.147) 12.439 15.675 ( 7.164 1.486 -7.485) 10.467 16.279 ( -3.219 3.694 -14.395) 15.206 16.644 ( 1.180 -1.605 1.423) 2.448 17.962 ( -0.651 3.917 2.929) 4.934 18.200 ( -1.929 0.314 2.925) 3.517 18.247 ( -1.247 1.040 2.030) 2.600 18.497 ( -0.385 -1.145 2.009) 2.344 18.588 ( 1.234 -2.367 3.081) 4.077 18.824 ( 0.244 -2.558 -3.273) 4.161 18.922 ( -0.492 0.673 4.479) 4.556 19.077 ( 4.126 -5.491 -4.604) 8.269 ======================= Grid point 84 (59/102) ======================= q-point: ( 0.51 -0.11 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -2.392 16.814 7.646) 18.625 1.749 ( -8.492 12.486 10.331) 18.296 1.881 ( 5.098 -10.193 -11.156) 15.948 2.242 ( -1.429 -13.574 1.043) 13.689 2.462 ( -3.569 -10.502 -6.506) 12.859 2.535 ( 9.817 3.326 3.685) 11.001 2.742 ( 6.419 2.099 -2.257) 7.120 2.965 ( -7.102 3.711 2.366) 8.355 3.184 ( 1.131 -2.396 5.913) 6.480 3.293 ( -1.620 -0.833 -5.382) 5.682 3.400 ( 1.553 -2.270 6.180) 6.765 3.509 ( 2.882 4.198 -1.281) 5.251 3.660 ( -0.768 4.911 5.081) 7.108 3.841 ( -1.444 -3.949 -7.398) 8.509 4.117 ( -0.711 3.524 3.563) 5.062 4.892 ( 6.402 -7.649 -7.275) 12.346 5.424 ( -7.637 0.714 -6.336) 9.949 6.258 ( 0.707 -0.510 0.437) 0.975 6.461 ( 0.667 -1.279 -0.661) 1.587 7.216 ( 4.014 0.514 3.659) 5.456 7.502 ( -1.793 5.215 4.586) 7.172 8.200 ( -4.418 2.863 7.509) 9.170 8.661 ( -0.557 1.427 -3.638) 3.948 9.032 ( 2.222 -5.014 -8.128) 9.805 9.265 ( -2.487 -0.207 -3.320) 4.153 9.426 ( 4.807 -2.599 -0.704) 5.510 13.217 ( -4.974 0.244 2.163) 5.429 13.438 ( -4.470 -0.224 -3.724) 5.822 13.856 ( 9.816 7.249 12.768) 17.661 14.563 ( 3.685 -9.754 -9.266) 13.949 14.879 ( -2.768 5.231 9.565) 11.248 15.690 ( -0.659 -6.003 -10.237) 11.886 16.208 ( -4.897 -1.766 -5.076) 7.271 16.693 ( 2.242 1.939 -4.967) 5.784 17.977 ( -3.460 1.061 2.264) 4.269 18.188 ( -0.207 1.551 5.077) 5.312 18.221 ( -2.310 0.731 -0.160) 2.428 18.544 ( 2.895 2.313 -0.834) 3.799 18.634 ( 4.653 0.851 5.100) 6.956 18.770 ( -0.117 -3.627 -1.861) 4.078 18.911 ( -0.904 0.347 4.025) 4.140 19.079 ( 5.328 -3.813 -4.732) 8.082 ======================= Grid point 86 (60/102) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -16.834 18.173 0.000) 24.772 0.792 ( 0.064 19.991 0.000) 19.991 1.394 ( 7.599 32.916 0.000) 33.781 2.546 ( -0.969 -16.996 -0.000) 17.024 2.627 ( 1.264 1.767 -0.000) 2.172 2.995 ( 7.265 -5.855 -0.000) 9.331 3.006 ( -4.438 -2.476 0.000) 5.082 3.108 ( 11.607 -5.156 -0.000) 12.701 3.112 ( -4.983 -10.688 -0.000) 11.793 3.270 ( -2.508 -2.767 0.000) 3.735 3.339 ( -0.844 -4.083 -0.000) 4.169 3.435 ( -0.835 -2.252 -0.000) 2.402 3.620 ( -2.682 4.711 0.000) 5.421 3.727 ( 0.249 2.873 0.000) 2.884 4.369 ( -0.585 2.304 0.000) 2.377 5.473 ( -5.018 -7.232 0.000) 8.803 5.533 ( 5.285 -6.582 -0.000) 8.441 6.074 ( -0.306 8.595 0.000) 8.600 6.712 ( -0.815 -5.619 -0.000) 5.678 6.951 ( 2.573 9.854 0.000) 10.185 7.049 ( -1.941 7.634 0.000) 7.877 7.722 ( 1.702 1.795 -0.000) 2.474 9.051 ( -7.628 -0.155 0.000) 7.629 9.237 ( 0.020 -6.448 -0.000) 6.448 9.389 ( 6.067 -0.447 -0.000) 6.083 9.755 ( 0.291 -7.278 -0.000) 7.284 13.079 ( -0.690 3.752 0.000) 3.815 13.370 ( -0.387 0.033 0.000) 0.389 13.512 ( -0.552 6.515 0.000) 6.538 14.132 ( -0.199 -9.281 -0.000) 9.284 15.731 ( 0.188 -6.138 -0.000) 6.141 16.154 ( 8.822 -5.177 -0.000) 10.228 16.571 ( -7.443 -0.006 0.000) 7.443 16.630 ( 0.447 -8.139 -0.000) 8.151 17.826 ( -0.272 2.301 0.000) 2.317 18.034 ( -2.125 0.717 0.000) 2.242 18.086 ( 2.293 2.878 -0.000) 3.679 18.469 ( -0.348 3.769 0.000) 3.785 18.498 ( -3.158 0.930 0.000) 3.293 18.645 ( 3.804 1.640 -0.000) 4.142 18.860 ( 0.092 2.441 0.000) 2.443 19.409 ( -0.898 -3.030 -0.000) 3.160 ======================= Grid point 87 (61/102) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -3.195 15.020 0.000) 15.356 1.239 ( 6.758 17.504 0.000) 18.763 2.135 ( 9.467 21.055 0.000) 23.086 2.215 ( -1.888 -11.646 -0.000) 11.798 2.718 ( 3.710 1.285 -0.000) 3.926 2.804 ( -5.032 -8.222 -0.000) 9.639 2.817 ( -11.424 -0.912 0.000) 11.461 2.960 ( 6.075 -12.646 -0.000) 14.029 3.100 ( 0.332 -1.752 -0.000) 1.783 3.201 ( -5.759 -3.745 0.000) 6.870 3.352 ( 11.234 -2.818 -0.000) 11.582 3.403 ( 2.208 -1.463 -0.000) 2.649 3.632 ( -0.531 1.040 0.000) 1.168 3.744 ( -4.764 5.181 0.000) 7.038 4.334 ( -4.559 -1.595 0.000) 4.830 5.148 ( -9.738 -10.952 0.000) 14.655 5.542 ( 7.059 -3.958 -0.000) 8.092 6.274 ( 1.656 10.155 0.000) 10.289 6.512 ( -2.865 -10.885 -0.000) 11.256 7.124 ( -1.904 6.349 0.000) 6.628 7.323 ( 5.473 14.735 0.000) 15.719 7.889 ( 8.244 5.646 -0.000) 9.992 8.851 ( -8.585 -3.858 0.000) 9.411 9.086 ( -0.556 -7.080 -0.000) 7.101 9.457 ( 2.026 -1.741 -0.000) 2.671 9.568 ( -2.782 -9.179 -0.000) 9.591 13.166 ( 0.784 5.146 0.000) 5.206 13.366 ( -1.548 1.699 0.000) 2.299 13.704 ( 5.885 8.255 -0.000) 10.138 13.977 ( 2.105 -5.996 -0.000) 6.355 15.514 ( -7.362 -10.119 0.000) 12.514 16.044 ( -11.072 -6.840 0.000) 13.014 16.499 ( 6.651 -5.063 -0.000) 8.359 16.499 ( 3.824 -7.491 -0.000) 8.411 17.869 ( -0.100 2.561 0.000) 2.563 17.994 ( -2.878 1.584 0.000) 3.286 18.255 ( 6.049 4.741 -0.000) 7.686 18.470 ( -1.620 1.137 0.000) 1.979 18.527 ( -1.658 3.849 0.000) 4.191 18.750 ( 2.523 1.662 -0.000) 3.021 18.912 ( -0.290 2.540 0.000) 2.557 19.295 ( -4.051 -3.357 0.000) 5.261 ======================= Grid point 88 (62/102) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 5.010 10.365 0.000) 11.513 1.657 ( 7.189 9.348 -0.000) 11.793 2.134 ( 2.219 5.491 0.000) 5.922 2.225 ( -3.953 -10.430 -0.000) 11.154 2.536 ( -15.441 -0.056 0.000) 15.441 2.668 ( -3.497 -12.568 -0.000) 13.045 2.760 ( 1.447 -2.237 -0.000) 2.665 2.893 ( -2.025 3.547 0.000) 4.084 3.135 ( 7.189 4.557 -0.000) 8.512 3.171 ( 7.829 -0.288 -0.000) 7.834 3.413 ( 0.689 -1.440 -0.000) 1.596 3.455 ( 0.439 -0.954 -0.000) 1.050 3.736 ( 11.466 2.163 -0.000) 11.668 3.780 ( -4.021 7.486 0.000) 8.498 4.125 ( -10.130 -4.757 0.000) 11.191 4.697 ( -11.662 -13.104 0.000) 17.542 5.665 ( 10.013 -0.604 -0.000) 10.031 6.208 ( -3.677 -13.168 -0.000) 13.672 6.539 ( 2.943 13.126 0.000) 13.452 7.096 ( -8.617 0.134 0.000) 8.618 7.721 ( 6.522 12.894 0.000) 14.449 8.235 ( 10.214 9.247 -0.000) 13.778 8.573 ( -7.484 -7.403 0.000) 10.527 9.007 ( 3.558 -3.486 -0.000) 4.981 9.311 ( -5.186 -8.256 -0.000) 9.750 9.389 ( -1.719 -5.477 -0.000) 5.740 13.288 ( 0.952 4.889 0.000) 4.981 13.370 ( -1.917 1.871 0.000) 2.679 14.055 ( 9.412 3.350 -0.000) 9.990 14.068 ( 12.612 10.353 -0.000) 16.317 15.069 ( -12.814 -13.658 0.000) 18.728 15.571 ( -20.112 -8.815 0.000) 21.959 16.507 ( 8.678 -10.839 -0.000) 13.885 16.518 ( 8.007 -3.005 -0.000) 8.552 17.926 ( 0.376 3.036 0.000) 3.059 17.989 ( -1.747 2.215 0.000) 2.821 18.452 ( -1.683 -0.282 0.000) 1.706 18.481 ( 7.163 4.793 -0.000) 8.619 18.552 ( -3.306 3.987 0.000) 5.179 18.812 ( 0.797 1.918 0.000) 2.077 18.936 ( -1.664 2.059 0.000) 2.647 19.128 ( -6.554 -3.215 0.000) 7.301 ======================= Grid point 89 (63/102) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 10.010 7.519 -0.000) 12.520 1.896 ( 1.748 6.145 0.000) 6.389 2.002 ( -0.450 -4.750 -0.000) 4.771 2.208 ( -11.550 2.965 0.000) 11.924 2.259 ( -9.288 -13.909 -0.000) 16.725 2.501 ( 6.402 12.375 0.000) 13.933 2.752 ( 3.013 -1.431 -0.000) 3.335 2.834 ( -3.129 -0.576 0.000) 3.181 3.276 ( -2.043 -6.406 -0.000) 6.724 3.339 ( 6.350 -8.194 -0.000) 10.367 3.366 ( -0.684 -1.957 -0.000) 2.073 3.433 ( 6.752 2.336 -0.000) 7.145 3.823 ( -12.348 -0.593 0.000) 12.362 3.835 ( -4.160 3.284 0.000) 5.300 4.142 ( 15.202 10.781 -0.000) 18.637 4.285 ( -6.665 -5.917 0.000) 8.912 5.888 ( -2.402 -13.090 -0.000) 13.308 5.897 ( 12.363 1.945 -0.000) 12.515 6.830 ( -12.956 -3.739 0.000) 13.485 6.890 ( 3.411 15.358 0.000) 15.732 8.009 ( 3.737 4.326 -0.000) 5.717 8.151 ( -13.473 -7.178 0.000) 15.266 8.726 ( 15.314 6.692 -0.000) 16.713 8.982 ( -2.509 -2.348 0.000) 3.436 9.183 ( 3.656 -0.611 -0.000) 3.707 9.210 ( -2.344 -7.159 -0.000) 7.533 13.355 ( -2.412 0.840 0.000) 2.554 13.373 ( -0.525 3.269 0.000) 3.311 14.421 ( -0.982 -6.969 -0.000) 7.038 14.437 ( 13.610 9.441 -0.000) 16.564 14.709 ( 5.612 6.066 -0.000) 8.263 14.976 ( -20.597 -9.104 0.000) 22.520 16.427 ( 7.587 -12.546 -0.000) 14.662 16.649 ( 8.370 -1.146 -0.000) 8.448 17.992 ( -2.104 1.444 0.000) 2.552 17.994 ( -0.195 3.445 0.000) 3.451 18.389 ( -2.196 -1.981 0.000) 2.958 18.566 ( -2.795 3.957 0.000) 4.845 18.677 ( 4.746 1.366 -0.000) 4.939 18.863 ( 0.075 1.875 0.000) 1.877 18.924 ( -8.006 -2.431 0.000) 8.366 18.959 ( -0.650 4.539 0.000) 4.586 ======================= Grid point 91 (64/102) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -10.736 -4.256 0.000) 11.549 1.742 ( -18.814 1.135 0.000) 18.848 1.814 ( 9.648 0.564 -0.000) 9.664 2.130 ( 9.007 4.273 -0.000) 9.969 2.352 ( 8.258 7.645 -0.000) 11.254 2.656 ( -7.138 -12.204 -0.000) 14.138 2.787 ( -1.865 0.739 0.000) 2.006 2.813 ( 2.641 -1.015 -0.000) 2.829 3.032 ( 6.369 3.427 -0.000) 7.232 3.289 ( -1.940 -3.978 -0.000) 4.426 3.399 ( 4.883 -2.956 -0.000) 5.708 3.399 ( -4.126 -5.046 0.000) 6.518 3.686 ( -6.933 4.948 0.000) 8.517 3.768 ( 1.316 -3.166 -0.000) 3.428 4.282 ( 0.770 5.608 0.000) 5.660 4.677 ( 14.750 13.072 -0.000) 19.709 5.630 ( 0.477 -11.096 -0.000) 11.106 6.203 ( 13.182 3.462 -0.000) 13.629 6.521 ( -11.804 -2.507 0.000) 12.068 7.175 ( -2.331 10.300 0.000) 10.561 7.721 ( -14.119 -8.531 0.000) 16.496 7.985 ( -2.123 -6.662 -0.000) 6.992 8.994 ( -1.971 8.674 0.000) 8.895 8.997 ( 4.662 -2.903 -0.000) 5.492 9.221 ( 11.023 4.937 -0.000) 12.078 9.259 ( 5.703 -3.486 -0.000) 6.684 13.304 ( -3.896 -0.121 0.000) 3.897 13.394 ( -2.003 1.697 0.000) 2.625 14.091 ( -3.825 -9.720 -0.000) 10.446 14.274 ( -16.784 -12.486 0.000) 20.919 15.057 ( 12.543 14.127 -0.000) 18.892 15.222 ( 15.497 14.097 -0.000) 20.950 16.366 ( 8.860 -9.032 -0.000) 12.652 16.750 ( 5.325 -3.166 -0.000) 6.195 17.956 ( -3.163 0.204 0.000) 3.170 18.034 ( -2.460 3.210 0.000) 4.044 18.303 ( -1.419 -3.425 -0.000) 3.707 18.593 ( -3.146 4.232 0.000) 5.273 18.688 ( 0.660 -3.780 -0.000) 3.837 18.711 ( -7.722 -1.886 0.000) 7.949 18.909 ( -0.875 1.950 0.000) 2.137 19.117 ( 3.766 6.836 0.000) 7.805 ======================= Grid point 92 (65/102) ======================= q-point: ( 0.12 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -18.167 -7.010 0.000) 19.472 1.325 ( -18.666 -7.810 0.000) 20.234 1.986 ( -25.937 -9.424 0.000) 27.596 2.197 ( 16.921 3.012 -0.000) 17.187 2.484 ( 9.638 9.040 -0.000) 13.214 2.697 ( 10.558 4.973 -0.000) 11.671 2.800 ( -1.264 5.737 0.000) 5.874 2.970 ( 11.683 -1.555 -0.000) 11.786 3.121 ( -3.950 -3.844 0.000) 5.511 3.263 ( 5.161 2.819 -0.000) 5.881 3.302 ( 3.079 -5.326 -0.000) 6.151 3.408 ( 2.256 -2.098 -0.000) 3.081 3.705 ( -3.652 6.403 0.000) 7.371 3.726 ( -0.961 -2.594 -0.000) 2.767 4.381 ( -0.050 2.507 0.000) 2.507 5.179 ( 11.652 11.328 -0.000) 16.251 5.490 ( 4.082 -7.823 -0.000) 8.824 6.276 ( -9.794 -1.595 0.000) 9.923 6.512 ( 11.396 2.912 -0.000) 11.762 7.153 ( -10.208 1.033 0.000) 10.261 7.315 ( -12.502 -5.403 0.000) 13.619 7.798 ( -3.114 -4.799 -0.000) 5.721 9.083 ( 7.241 0.626 -0.000) 7.268 9.140 ( -2.266 5.627 0.000) 6.066 9.264 ( 4.651 -2.899 -0.000) 5.480 9.539 ( 10.561 3.825 -0.000) 11.233 13.194 ( -5.415 -1.362 0.000) 5.584 13.379 ( -1.668 0.906 0.000) 1.899 13.777 ( -12.065 -8.247 0.000) 14.614 13.991 ( 5.600 -2.748 -0.000) 6.238 15.506 ( 9.821 7.829 -0.000) 12.560 15.763 ( 12.125 12.977 -0.000) 17.760 16.446 ( 10.452 -2.175 -0.000) 10.676 16.715 ( 1.089 -6.665 -0.000) 6.754 17.889 ( -3.180 -0.469 0.000) 3.214 18.039 ( -2.901 3.168 0.000) 4.296 18.187 ( -2.256 -4.736 -0.000) 5.245 18.564 ( -5.399 -0.348 0.000) 5.410 18.574 ( -3.821 0.440 0.000) 3.847 18.638 ( 0.383 -1.346 -0.000) 1.399 18.903 ( -2.177 0.601 0.000) 2.259 19.308 ( 4.132 3.986 -0.000) 5.741 ======================= Grid point 95 (66/102) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 3.952 -7.372 -17.429) 19.332 0.909 ( -2.790 -12.173 -16.758) 20.899 2.004 ( -0.152 -8.813 -38.304) 39.305 2.581 ( 2.126 11.787 0.604) 11.993 2.707 ( -6.633 11.059 6.636) 14.502 2.870 ( 4.196 3.147 4.446) 6.876 2.963 ( -0.750 -0.415 6.030) 6.090 3.062 ( 3.820 4.647 7.091) 9.299 3.174 ( -1.704 -1.733 9.911) 10.205 3.203 ( 0.356 -1.068 7.236) 7.323 3.311 ( -2.232 -2.292 -1.902) 3.722 3.478 ( 2.107 -1.027 -1.648) 2.866 3.509 ( -4.750 -2.237 -4.801) 7.114 3.640 ( 2.912 -8.431 -2.115) 9.167 3.992 ( 0.120 -3.365 13.311) 13.730 5.311 ( 1.408 5.669 14.779) 15.892 5.363 ( -1.373 0.228 12.643) 12.719 6.360 ( -0.157 5.268 -21.760) 22.389 6.597 ( 0.278 1.134 16.882) 16.922 7.100 ( -0.655 -2.121 -13.747) 13.925 7.179 ( 0.651 -9.224 -15.974) 18.457 7.914 ( -0.283 -0.155 -10.041) 10.047 8.926 ( -2.105 2.545 6.289) 7.103 8.967 ( 3.127 -1.430 5.300) 6.318 9.347 ( -1.247 -0.490 7.808) 7.922 9.522 ( 0.384 1.127 15.223) 15.270 13.319 ( 0.724 8.005 -9.936) 12.780 13.480 ( -1.702 2.741 -5.206) 6.124 13.706 ( 1.250 -11.559 -17.407) 20.933 14.292 ( -0.111 0.829 -0.847) 1.190 15.457 ( -0.597 6.074 16.683) 17.764 15.846 ( 0.507 5.027 18.746) 19.414 15.984 ( -0.052 -7.187 14.050) 15.781 16.560 ( -0.013 -2.773 10.679) 11.033 17.940 ( 0.144 2.645 -6.798) 7.296 18.119 ( -0.246 -1.130 -2.328) 2.599 18.153 ( -0.014 -3.190 -4.202) 5.276 18.510 ( 0.131 0.480 -2.088) 2.147 18.730 ( 2.120 0.604 -5.893) 6.292 18.756 ( -2.151 -1.747 -6.303) 6.885 18.853 ( 0.048 -0.648 -1.606) 1.733 19.547 ( -0.012 8.857 5.921) 10.654 ======================= Grid point 99 (67/102) ======================= q-point: (-0.26 -0.14 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -3.787 5.655 3.315) 7.570 1.833 ( 15.937 -0.561 -5.568) 16.891 1.902 ( -12.173 0.809 0.964) 12.238 2.186 ( 0.902 6.179 -2.940) 6.902 2.246 ( 3.595 -7.790 -3.532) 9.278 2.512 ( -3.096 6.197 9.288) 11.587 2.614 ( -2.382 -8.436 -0.517) 8.781 2.927 ( 1.690 -10.976 -1.449) 11.199 3.256 ( -4.209 4.749 -0.485) 6.365 3.304 ( 2.318 2.848 2.094) 4.227 3.339 ( 0.271 -0.738 -2.275) 2.407 3.456 ( 0.662 -4.049 1.772) 4.469 3.793 ( -0.626 2.675 -5.144) 5.832 3.841 ( 1.757 1.390 2.567) 3.407 4.240 ( 2.284 7.379 -3.885) 8.646 4.616 ( -4.111 -9.523 -1.841) 10.535 5.638 ( -0.941 12.424 3.261) 12.879 6.095 ( -1.300 -9.808 1.181) 9.964 6.592 ( 2.081 9.008 -0.007) 9.246 7.027 ( -0.304 -12.316 -1.121) 12.370 7.705 ( 2.571 9.425 2.575) 10.103 8.131 ( -0.366 -10.249 1.370) 10.346 8.851 ( 3.615 9.880 -5.297) 11.779 9.013 ( -4.042 7.136 6.700) 10.590 9.226 ( -3.232 -8.137 -4.740) 9.956 9.252 ( 1.087 -3.893 2.180) 4.593 13.330 ( -2.783 8.272 -4.172) 9.674 13.595 ( 6.140 0.142 1.911) 6.432 13.830 ( 6.362 -2.162 1.491) 6.883 14.120 ( -10.055 -12.264 9.644) 18.561 15.217 ( 7.449 10.475 -12.515) 17.940 15.532 ( -6.724 -5.035 -5.057) 9.805 16.296 ( -3.098 9.670 2.963) 10.577 16.625 ( 0.105 -5.979 5.643) 8.223 18.063 ( -0.738 4.172 -4.453) 6.146 18.203 ( 1.321 -1.757 -5.703) 6.112 18.307 ( 1.149 3.785 2.645) 4.758 18.501 ( 1.811 -5.403 4.059) 6.996 18.596 ( 0.759 -0.625 1.948) 2.182 18.663 ( -2.264 -2.940 1.241) 3.913 18.923 ( 0.187 0.032 -1.976) 1.985 18.969 ( 0.107 -2.633 1.381) 2.975 ======================= Grid point 100 (68/102) ======================= q-point: (-0.26 -0.14 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -11.818 -4.406 -10.237) 16.244 1.911 ( 0.650 -0.843 -1.558) 1.887 1.968 ( 0.972 9.369 7.491) 12.035 2.191 ( 2.107 -10.596 1.760) 10.946 2.307 ( 5.240 -4.264 -6.435) 9.330 2.418 ( -4.844 8.210 5.725) 11.119 2.668 ( 4.649 4.177 4.253) 7.559 2.888 ( 8.923 -2.589 -3.693) 9.998 3.225 ( -3.735 2.975 -2.570) 5.423 3.319 ( -2.590 -1.360 1.928) 3.503 3.408 ( 3.564 -0.466 2.840) 4.581 3.443 ( 3.894 -0.600 1.997) 4.417 3.773 ( -4.107 0.709 -3.564) 5.484 3.872 ( 0.939 0.315 2.304) 2.508 4.227 ( -8.810 -5.086 -5.839) 11.729 4.601 ( 8.318 4.813 -2.757) 9.998 5.654 ( -11.420 1.173 4.541) 12.346 6.090 ( 9.832 1.271 0.718) 9.940 6.596 ( -9.058 -2.329 0.407) 9.361 7.016 ( 11.683 0.550 -2.192) 11.900 7.712 ( -9.043 -2.992 3.143) 10.030 8.133 ( 10.806 1.204 2.092) 11.073 8.861 ( -9.772 -5.111 -8.034) 13.644 8.980 ( -8.627 3.334 6.289) 11.184 9.199 ( 6.062 4.448 -2.785) 8.018 9.300 ( 6.920 -0.567 2.624) 7.423 13.390 ( -6.408 2.391 -1.274) 6.957 13.500 ( -4.528 -1.842 -2.891) 5.679 13.781 ( 0.879 -8.570 -1.546) 8.753 14.203 ( 16.324 8.497 14.702) 23.554 15.205 ( -11.423 -7.930 -15.191) 20.595 15.519 ( 3.449 7.435 -3.302) 8.836 16.387 ( -4.999 3.185 9.563) 11.251 16.556 ( 3.413 -0.568 -0.339) 3.476 18.057 ( -4.713 0.566 -4.556) 6.580 18.202 ( 1.944 -1.015 -6.990) 7.326 18.338 ( -3.205 -1.404 6.421) 7.312 18.452 ( 2.638 -0.412 0.428) 2.704 18.563 ( 0.220 -1.566 -1.232) 2.005 18.717 ( 5.629 1.644 5.331) 7.925 18.927 ( 0.155 0.097 -2.013) 2.021 18.965 ( 2.365 -0.242 1.381) 2.750 ======================= Grid point 103 (69/102) ======================= q-point: ( 0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -11.139 15.244 3.447) 19.193 1.631 ( -2.886 16.750 9.541) 19.491 2.014 ( 3.802 -5.795 -0.200) 6.934 2.213 ( -1.964 -4.018 -10.263) 11.195 2.303 ( 7.186 -12.674 -10.293) 17.839 2.695 ( 6.128 9.614 2.622) 11.699 2.829 ( 0.283 -4.221 4.108) 5.897 2.992 ( 6.740 -5.884 8.690) 12.472 3.097 ( -8.170 -1.421 -0.856) 8.337 3.155 ( -0.198 -0.095 -1.804) 1.818 3.299 ( 0.812 1.009 4.112) 4.311 3.522 ( 2.035 3.294 16.659) 17.103 3.682 ( -3.706 -2.646 2.594) 5.241 3.811 ( 1.407 4.037 -3.968) 5.833 4.258 ( -0.604 -2.879 -9.481) 9.927 5.032 ( -4.252 -9.648 -14.563) 17.979 5.223 ( 4.570 -8.312 3.857) 10.240 6.349 ( 0.689 -10.384 5.596) 11.816 6.402 ( -0.591 10.026 -7.499) 12.534 7.335 ( -0.944 8.619 -3.650) 9.408 7.624 ( -1.028 12.365 8.821) 15.224 7.949 ( 3.609 6.529 6.642) 9.989 8.792 ( -0.629 -7.194 -9.447) 11.892 8.981 ( -6.692 -5.407 -3.316) 9.220 9.263 ( 3.755 -6.175 -1.400) 7.361 9.446 ( 1.761 -5.966 3.901) 7.342 13.189 ( 1.744 4.473 -7.517) 8.919 13.413 ( -4.352 3.122 -3.847) 6.595 14.022 ( -7.683 2.573 13.025) 15.339 14.065 ( 5.658 10.855 18.899) 22.517 15.299 ( 2.980 -9.299 -9.925) 13.923 15.628 ( 0.278 -14.273 -18.068) 23.028 16.139 ( 7.076 -8.576 -0.963) 11.160 16.584 ( -6.002 -6.408 8.704) 12.363 17.922 ( -0.934 2.928 -1.605) 3.468 18.128 ( -0.852 1.367 2.347) 2.847 18.251 ( 1.891 4.195 0.058) 4.602 18.571 ( -3.077 -0.037 2.677) 4.079 18.670 ( -1.396 4.832 1.290) 5.192 18.784 ( 3.311 4.420 3.877) 6.748 18.943 ( 0.274 2.106 -1.925) 2.866 19.227 ( -0.008 -4.057 -4.197) 5.837 ======================= Grid point 104 (70/102) ======================= q-point: ( 0.35 -0.15 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -7.399 13.850 3.357) 16.058 1.764 ( -2.698 0.356 4.767) 5.489 1.982 ( -0.018 -9.744 -6.807) 11.886 2.195 ( 6.004 9.196 -2.630) 11.293 2.317 ( 6.998 0.098 -7.150) 10.005 2.712 ( -0.995 -6.789 5.685) 8.910 2.831 ( -12.641 -0.201 1.295) 12.709 2.926 ( 3.888 -2.138 -0.267) 4.445 3.038 ( 0.707 3.780 3.151) 4.971 3.190 ( 5.169 -3.164 1.579) 6.263 3.348 ( 1.569 2.254 6.017) 6.614 3.524 ( -2.534 -5.741 2.937) 6.929 3.675 ( 4.458 3.737 2.588) 6.366 3.936 ( -0.430 4.405 -1.171) 4.578 4.153 ( -3.349 0.063 -2.845) 4.395 4.699 ( -8.787 -8.968 -1.499) 12.645 5.239 ( 11.839 -8.514 -5.158) 15.467 6.103 ( -0.849 -11.649 12.742) 17.285 6.665 ( 0.938 13.923 -12.177) 18.521 7.396 ( -8.199 4.902 0.696) 9.578 7.789 ( -0.901 8.616 -5.322) 10.167 8.229 ( 9.155 5.625 3.008) 11.158 8.675 ( -2.901 -1.881 0.226) 3.465 8.775 ( -0.582 -5.900 -2.551) 6.454 9.149 ( 1.048 -8.335 -0.007) 8.401 9.345 ( 0.014 -6.629 5.660) 8.716 13.339 ( -3.248 5.155 -6.123) 8.638 13.458 ( 4.433 8.076 -8.331) 12.421 13.982 ( -6.015 7.990 10.516) 14.512 14.432 ( 10.225 8.333 21.861) 25.533 14.947 ( -13.034 -10.504 -8.000) 18.553 15.450 ( 4.192 -11.961 -16.866) 21.097 16.106 ( 4.812 -12.983 1.585) 13.937 16.359 ( 3.596 -7.984 13.027) 15.697 17.968 ( -0.603 3.402 -2.013) 3.998 18.140 ( -1.022 1.503 3.598) 4.031 18.384 ( 3.534 3.154 -4.941) 6.844 18.520 ( -2.468 0.382 1.413) 2.869 18.723 ( -2.410 4.693 0.594) 5.309 18.909 ( 0.034 4.600 4.745) 6.608 18.971 ( -1.518 1.989 -3.212) 4.072 19.126 ( -2.775 -2.991 -4.182) 5.843 ======================= Grid point 106 (71/102) ======================= q-point: (-0.65 -0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -1.609 -1.676 -3.888) 4.530 1.686 ( 1.314 7.789 -2.621) 8.323 1.956 ( 6.126 -3.309 -2.510) 7.401 2.288 ( -5.664 0.259 6.411) 8.559 2.482 ( -4.823 0.501 -0.607) 4.887 2.576 ( -9.774 -0.710 1.836) 9.971 2.692 ( 4.724 9.170 -0.902) 10.355 2.908 ( 2.859 -4.859 2.483) 6.160 3.123 ( 0.954 2.025 3.855) 4.458 3.184 ( 1.393 -4.039 0.184) 4.276 3.339 ( -2.490 -4.174 2.208) 5.338 3.471 ( 5.480 0.282 7.831) 9.562 3.793 ( -6.489 -0.177 -9.375) 11.403 3.892 ( 6.333 1.716 -10.971) 12.783 4.182 ( -5.115 -1.371 3.209) 6.192 4.495 ( 0.279 4.441 15.378) 16.009 5.276 ( 10.329 -11.918 -11.072) 19.269 5.957 ( 5.068 -5.085 17.348) 18.775 6.848 ( -7.669 6.012 -16.038) 18.767 7.338 ( -5.844 10.147 5.241) 12.829 7.864 ( -2.995 -0.020 -14.054) 14.370 8.374 ( -2.544 0.765 1.025) 2.847 8.618 ( 0.958 -0.057 7.586) 7.647 8.767 ( 7.882 -4.814 -7.566) 11.940 9.078 ( 3.902 -1.443 4.592) 6.196 9.225 ( 0.901 -4.997 7.388) 8.965 13.309 ( -5.485 2.543 -7.707) 9.795 13.723 ( -0.977 8.668 4.887) 9.999 14.147 ( 3.564 8.752 -7.355) 11.975 14.332 ( -9.118 -7.866 -3.582) 12.564 14.967 ( 9.148 5.439 14.301) 17.826 15.215 ( -7.330 -4.240 4.403) 9.545 15.873 ( 8.156 -17.779 -2.232) 19.688 16.427 ( 12.024 -5.145 7.697) 15.176 18.017 ( -1.408 2.740 -2.221) 3.798 18.145 ( -0.494 0.778 2.770) 2.920 18.408 ( -2.599 -1.144 -2.021) 3.485 18.553 ( 2.634 1.601 -1.665) 3.503 18.765 ( -2.867 4.619 0.048) 5.436 18.913 ( -3.825 0.291 -6.181) 7.274 18.984 ( -3.904 3.819 3.629) 6.557 19.058 ( -0.422 0.892 -1.108) 1.483 ======================= Grid point 107 (72/102) ======================= q-point: ( 0.35 -0.15 -0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 4.898 -1.227 -6.084) 7.907 1.918 ( 3.710 9.234 -2.766) 10.329 1.945 ( -3.244 -0.939 -1.721) 3.790 2.056 ( -13.096 -1.177 0.947) 13.183 2.249 ( -1.616 -9.952 0.516) 10.095 2.631 ( 4.794 7.068 7.569) 11.412 2.797 ( -0.259 -3.003 -0.483) 3.053 2.894 ( -4.666 2.850 0.662) 5.507 3.159 ( 1.932 2.995 3.146) 4.754 3.189 ( 1.907 -3.972 0.135) 4.408 3.252 ( 0.007 -0.412 5.553) 5.568 3.558 ( 0.374 0.206 9.410) 9.420 3.686 ( 1.151 -2.381 0.485) 2.689 3.904 ( -8.090 -0.344 0.680) 8.126 4.152 ( 4.338 3.495 -10.525) 11.908 4.759 ( 8.652 8.872 0.953) 12.429 5.188 ( 7.344 -12.297 -4.875) 15.130 6.102 ( 11.635 0.814 12.827) 17.336 6.651 ( -13.473 -0.260 -11.527) 17.733 7.465 ( -5.366 5.620 -3.743) 8.625 7.757 ( -6.992 3.536 -3.312) 8.506 8.153 ( -9.175 -6.765 10.695) 15.630 8.707 ( 4.557 -2.621 -8.083) 9.642 8.862 ( 9.983 1.066 -8.155) 12.935 9.177 ( 3.945 -3.507 6.035) 8.018 9.256 ( 6.274 4.250 7.540) 10.690 13.246 ( -5.206 2.003 -9.187) 10.748 13.648 ( -8.006 -5.812 -1.478) 10.003 14.017 ( -5.867 3.084 9.469) 11.558 14.421 ( -5.071 -5.788 8.301) 11.319 14.937 ( 4.574 8.905 -8.672) 13.245 15.416 ( 9.869 2.580 4.684) 11.224 15.851 ( 13.426 -4.054 -2.771) 14.296 16.544 ( 10.387 -6.133 7.139) 14.017 17.997 ( -3.097 -0.002 -2.107) 3.746 18.152 ( -0.514 0.377 0.663) 0.920 18.321 ( -4.098 -0.437 0.037) 4.121 18.597 ( 1.426 -1.219 -0.289) 1.898 18.755 ( -3.501 0.975 -0.092) 3.635 18.847 ( -6.532 2.562 0.253) 7.021 18.965 ( -2.513 1.717 0.657) 3.113 19.126 ( 2.658 2.746 -3.529) 5.202 ======================= Grid point 121 (73/102) ======================= q-point: (-0.43 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 4.231 -9.245 -14.297) 17.544 1.476 ( -2.054 -14.532 -14.094) 20.348 2.205 ( 4.348 10.932 2.411) 12.009 2.315 ( -7.614 14.010 7.008) 17.417 2.521 ( -0.757 12.712 6.799) 14.436 2.742 ( 0.385 0.442 -4.242) 4.283 2.861 ( 2.479 -3.598 6.225) 7.605 2.959 ( 7.377 -0.868 -1.305) 7.542 3.076 ( -6.891 -2.130 3.344) 7.951 3.144 ( -0.706 -1.479 2.457) 2.953 3.423 ( -0.238 -2.010 0.489) 2.082 3.548 ( -2.023 -3.792 1.695) 4.620 3.604 ( 1.825 -3.069 -0.334) 3.587 3.825 ( -3.695 -5.559 -5.408) 8.591 4.007 ( 4.692 -6.751 -9.032) 12.214 4.816 ( 0.506 9.820 15.926) 18.717 5.145 ( -0.649 -3.848 12.298) 12.903 6.267 ( -0.054 -4.961 18.636) 19.285 6.596 ( 0.311 11.890 -19.173) 22.562 7.372 ( -0.548 1.360 -11.983) 12.072 7.706 ( 0.851 -8.879 -14.867) 17.338 8.125 ( -1.167 -0.224 -8.982) 9.060 8.676 ( -4.125 5.881 7.615) 10.469 8.859 ( 9.051 0.531 6.534) 11.175 9.171 ( -6.843 -1.795 10.003) 12.252 9.334 ( 2.527 -6.127 8.526) 10.799 13.305 ( 4.426 9.843 -8.038) 13.457 13.498 ( -7.443 5.914 -6.030) 11.258 14.304 ( 14.077 -4.934 -8.122) 16.984 14.430 ( -12.416 -8.987 -12.824) 19.984 14.988 ( 5.268 3.663 14.977) 16.294 15.269 ( -7.126 10.028 18.491) 22.209 15.902 ( 5.011 -9.782 10.995) 15.546 16.457 ( -1.830 -9.144 12.395) 15.511 17.987 ( -0.307 3.552 -4.466) 5.715 18.166 ( 0.924 -0.458 -0.566) 1.176 18.294 ( -1.036 -0.641 -4.879) 5.029 18.550 ( -0.179 -0.855 -1.031) 1.351 18.793 ( 0.723 2.052 -1.973) 2.937 18.886 ( 0.680 -0.289 -4.612) 4.671 18.970 ( -0.678 -2.586 -7.170) 7.652 19.231 ( -0.229 9.070 7.959) 12.069 ======================= Grid point 122 (74/102) ======================= q-point: (-0.43 -0.18 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 2.064 -5.310 -15.950) 16.937 1.352 ( 10.724 -8.993 -14.535) 20.177 2.278 ( -12.343 9.732 3.941) 16.204 2.582 ( 4.508 12.068 4.656) 13.698 2.678 ( -8.490 -1.260 7.240) 11.228 2.732 ( 0.525 -0.782 -9.116) 9.164 2.820 ( -0.722 3.099 5.765) 6.584 2.858 ( -9.807 -0.979 3.415) 10.430 3.094 ( 5.688 -2.306 0.577) 6.165 3.117 ( 4.081 -2.155 4.976) 6.787 3.436 ( 0.940 -3.543 -3.340) 4.959 3.446 ( 2.735 0.989 0.449) 2.943 3.583 ( -0.425 -0.994 -1.332) 1.716 3.750 ( 3.413 0.728 -0.778) 3.575 3.928 ( 4.716 -8.904 -9.531) 13.869 4.959 ( -4.833 3.592 17.029) 18.062 5.085 ( 2.395 -1.109 14.702) 14.937 6.205 ( 2.201 -2.196 22.635) 22.847 6.752 ( -7.571 7.297 -23.126) 25.404 7.399 ( 1.011 0.297 -12.435) 12.479 7.543 ( 2.996 -4.408 -17.429) 18.226 8.161 ( 3.033 -2.161 -11.811) 12.384 8.699 ( -3.425 6.691 6.679) 10.056 8.922 ( -4.048 -6.802 7.863) 11.157 9.127 ( 5.467 5.504 13.017) 15.153 9.264 ( 1.681 -5.569 11.381) 12.782 13.397 ( -9.562 5.881 -8.008) 13.789 13.671 ( 4.546 5.430 -9.934) 12.200 14.040 ( -5.402 -3.800 -15.131) 16.510 14.454 ( 11.048 -7.393 -7.265) 15.149 14.976 ( -10.461 8.195 17.297) 21.812 15.548 ( 7.154 8.526 18.824) 21.868 15.682 ( -1.889 -13.764 15.532) 20.839 16.355 ( 6.776 -5.268 14.393) 16.757 18.039 ( -2.251 2.634 -4.877) 5.982 18.152 ( -0.319 -0.568 -1.271) 1.428 18.283 ( 2.854 -2.071 -5.610) 6.626 18.544 ( -0.680 0.810 -1.963) 2.230 18.828 ( -1.698 0.293 -3.254) 3.682 18.853 ( -0.694 1.159 -5.140) 5.315 18.947 ( 2.258 -1.810 -5.691) 6.384 19.331 ( -5.993 6.137 8.323) 11.952 ======================= Grid point 126 (75/102) ======================= q-point: ( 0.57 -0.18 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -2.283 16.015 9.217) 18.618 1.838 ( -1.404 -5.455 -4.899) 7.465 1.953 ( -11.986 7.665 4.273) 14.855 2.250 ( 10.671 -4.972 -1.828) 11.913 2.271 ( 3.376 -9.255 3.872) 10.585 2.559 ( 1.439 1.656 -5.979) 6.368 2.633 ( 0.098 -4.823 -6.633) 8.202 2.973 ( 6.384 -3.825 4.219) 8.555 3.249 ( -6.012 2.825 2.886) 7.243 3.282 ( 2.352 2.393 1.015) 3.505 3.380 ( -0.250 -5.037 -3.465) 6.119 3.458 ( 1.412 -0.986 -0.807) 1.902 3.731 ( -4.675 4.478 4.966) 8.159 3.865 ( -0.809 -2.948 -4.270) 5.251 4.140 ( -2.435 7.269 6.731) 10.201 4.743 ( 8.346 -7.271 -2.800) 11.418 5.579 ( -7.309 5.669 -5.733) 10.883 6.179 ( 6.155 -5.993 -2.565) 8.965 6.511 ( -4.889 5.113 2.402) 7.471 7.099 ( 6.513 -6.010 2.019) 9.089 7.600 ( -6.818 6.790 1.289) 9.708 8.201 ( 3.588 -5.278 -0.480) 6.400 8.733 ( -6.441 7.383 5.262) 11.121 9.009 ( 0.527 3.409 -6.282) 7.166 9.291 ( 0.196 -5.129 -3.672) 6.311 9.318 ( 5.722 -4.349 0.165) 7.189 13.321 ( -5.557 5.065 -0.247) 7.523 13.527 ( -2.652 -0.805 3.533) 4.490 13.701 ( 3.933 5.106 5.556) 8.509 14.393 ( 10.443 -16.126 -17.648) 26.087 15.030 ( -9.542 11.123 18.538) 23.631 15.644 ( 4.893 -4.191 -2.112) 6.779 16.326 ( -6.376 0.460 -9.166) 11.175 16.624 ( 4.726 -0.318 -3.120) 5.671 18.038 ( -2.480 3.328 3.508) 5.435 18.190 ( -0.187 -0.501 7.542) 7.561 18.281 ( -3.545 1.916 -3.218) 5.157 18.486 ( 2.859 -0.261 -0.553) 2.924 18.566 ( 2.020 0.636 2.226) 3.073 18.752 ( 1.658 -4.856 -4.494) 6.821 18.926 ( -0.532 -0.190 3.399) 3.445 18.991 ( 3.258 -2.781 -2.919) 5.183 ======================= Grid point 129 (76/102) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -16.456 18.462 0.000) 24.732 1.171 ( -0.056 18.908 0.000) 18.908 1.975 ( 5.865 26.314 0.000) 26.960 2.229 ( 0.433 -14.826 -0.000) 14.833 2.624 ( 5.664 -3.155 -0.000) 6.483 2.813 ( 6.653 -11.897 -0.000) 13.631 2.911 ( -3.987 -10.124 -0.000) 10.880 2.947 ( 2.564 -3.559 -0.000) 4.386 3.071 ( 2.067 2.459 -0.000) 3.213 3.211 ( -1.936 -3.095 -0.000) 3.651 3.280 ( -1.620 -2.062 0.000) 2.623 3.377 ( -0.219 -3.718 -0.000) 3.725 3.673 ( -2.785 0.845 0.000) 2.910 3.785 ( 1.088 3.172 0.000) 3.354 4.392 ( -1.303 -0.063 0.000) 1.305 5.327 ( -8.674 -7.925 0.000) 11.749 5.382 ( 9.294 -8.744 -0.000) 12.761 6.260 ( -0.096 10.804 0.000) 10.804 6.540 ( -0.026 -11.632 -0.000) 11.632 7.155 ( -0.941 11.101 0.000) 11.141 7.262 ( 0.358 13.249 0.000) 13.254 7.776 ( 2.681 3.823 -0.000) 4.670 9.035 ( -9.703 -1.682 0.000) 9.847 9.092 ( 0.092 -8.378 -0.000) 8.379 9.369 ( 6.912 -1.748 -0.000) 7.130 9.586 ( 0.848 -10.003 -0.000) 10.039 13.170 ( -0.976 5.686 0.000) 5.770 13.389 ( -0.274 2.111 0.000) 2.129 13.666 ( -2.337 9.255 0.000) 9.545 13.960 ( -0.375 -7.757 -0.000) 7.766 15.588 ( 0.134 -8.486 -0.000) 8.487 16.014 ( 11.358 -9.080 -0.000) 14.541 16.440 ( 1.660 -11.344 -0.000) 11.465 16.548 ( -9.290 -2.875 0.000) 9.725 17.878 ( -0.630 3.029 0.000) 3.094 18.059 ( -2.823 1.850 0.000) 3.375 18.155 ( 3.316 4.222 -0.000) 5.369 18.520 ( -3.460 1.304 0.000) 3.697 18.553 ( -0.887 4.796 0.000) 4.877 18.685 ( 3.815 2.493 -0.000) 4.557 18.912 ( 0.239 2.801 0.000) 2.811 19.343 ( -0.509 -3.706 -0.000) 3.741 ======================= Grid point 130 (77/102) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -9.238 17.123 0.000) 19.456 1.542 ( 4.180 12.605 0.000) 13.280 2.082 ( 3.092 -0.758 -0.000) 3.184 2.287 ( -2.287 -6.767 -0.000) 7.143 2.683 ( 6.889 -4.923 -0.000) 8.467 2.698 ( -0.682 -9.324 -0.000) 9.349 2.808 ( -11.129 -0.060 0.000) 11.129 2.819 ( 8.274 7.059 -0.000) 10.876 3.067 ( 1.755 -2.190 -0.000) 2.807 3.136 ( -5.278 -3.206 0.000) 6.176 3.357 ( 9.431 4.108 -0.000) 10.286 3.376 ( 3.186 -1.383 -0.000) 3.473 3.620 ( 0.122 -1.966 -0.000) 1.970 3.845 ( -2.262 5.263 0.000) 5.728 4.287 ( -6.344 -3.071 0.000) 7.048 4.925 ( -11.933 -11.990 0.000) 16.916 5.453 ( 11.859 -5.117 -0.000) 12.916 6.259 ( -1.658 -15.025 -0.000) 15.116 6.505 ( 0.812 13.782 0.000) 13.806 7.251 ( -7.376 6.359 0.000) 9.739 7.611 ( 4.944 14.639 0.000) 15.451 8.014 ( 10.378 7.229 -0.000) 12.647 8.770 ( -11.118 -4.689 0.000) 12.066 8.948 ( 2.264 -6.926 -0.000) 7.286 9.377 ( -1.554 -10.304 -0.000) 10.420 9.390 ( 1.801 -5.253 -0.000) 5.554 13.284 ( -0.552 7.044 0.000) 7.066 13.423 ( -3.126 4.230 0.000) 5.259 13.881 ( 6.019 10.037 0.000) 11.703 13.907 ( 5.539 -0.754 -0.000) 5.590 15.292 ( -9.658 -12.539 0.000) 15.827 15.885 ( -8.875 -9.598 0.000) 13.072 16.344 ( 9.359 -8.433 -0.000) 12.598 16.349 ( 4.408 -10.533 -0.000) 11.418 17.927 ( -0.505 3.409 0.000) 3.446 18.037 ( -3.136 2.665 0.000) 4.116 18.350 ( 6.168 4.967 -0.000) 7.919 18.492 ( -2.373 0.995 0.000) 2.573 18.613 ( -2.670 5.026 0.000) 5.692 18.789 ( 1.734 2.480 -0.000) 3.026 18.961 ( -0.788 2.494 0.000) 2.616 19.231 ( -3.871 -3.263 0.000) 5.062 ======================= Grid point 131 (78/102) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -1.938 13.443 0.000) 13.582 1.789 ( 6.154 5.378 -0.000) 8.173 2.015 ( -1.462 -9.928 -0.000) 10.036 2.336 ( 5.193 13.048 0.000) 14.043 2.419 ( -6.397 -11.802 -0.000) 13.425 2.537 ( -13.539 0.103 0.000) 13.539 2.695 ( 3.149 -3.825 -0.000) 4.954 2.916 ( -5.170 -0.391 0.000) 5.185 3.135 ( 9.340 -3.155 -0.000) 9.859 3.262 ( 9.818 6.552 -0.000) 11.803 3.375 ( 0.186 -2.486 -0.000) 2.493 3.377 ( -3.741 -7.443 -0.000) 8.331 3.854 ( 13.646 10.506 -0.000) 17.221 3.912 ( -2.961 5.408 0.000) 6.166 4.055 ( -10.555 -2.490 0.000) 10.845 4.449 ( -10.513 -11.925 0.000) 15.897 5.640 ( 14.185 -1.824 -0.000) 14.302 5.922 ( -1.166 -16.194 -0.000) 16.236 6.836 ( 2.073 17.229 0.000) 17.353 7.095 ( -14.030 -0.030 0.000) 14.030 7.943 ( 3.177 9.499 0.000) 10.016 8.386 ( -1.466 1.810 0.000) 2.329 8.454 ( 3.043 -0.620 -0.000) 3.105 8.934 ( 5.776 -4.131 -0.000) 7.101 9.175 ( -1.231 -5.397 -0.000) 5.536 9.249 ( -1.398 -8.674 -0.000) 8.785 13.391 ( -1.603 5.827 0.000) 6.044 13.421 ( -4.629 3.455 0.000) 5.777 14.175 ( 12.768 8.804 -0.000) 15.509 14.271 ( 11.161 9.760 -0.000) 14.826 14.812 ( -10.896 -11.827 0.000) 16.081 15.379 ( -19.901 -10.820 0.000) 22.653 16.252 ( 10.123 -15.202 -0.000) 18.264 16.444 ( 12.607 -4.805 -0.000) 13.492 17.995 ( -0.062 4.089 0.000) 4.089 18.036 ( -2.477 2.368 0.000) 3.426 18.444 ( -3.149 -0.652 0.000) 3.216 18.542 ( 5.113 2.057 -0.000) 5.512 18.661 ( -3.029 6.353 0.000) 7.038 18.859 ( 0.309 2.965 0.000) 2.981 18.984 ( -1.499 2.938 0.000) 3.299 19.068 ( -6.536 -3.012 0.000) 7.196 ======================= Grid point 132 (79/102) ======================= q-point: ( 0.19 -0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 5.444 9.246 0.000) 10.730 1.973 ( 6.457 1.458 -0.000) 6.620 2.004 ( -1.529 4.074 0.000) 4.352 2.021 ( -12.683 -9.430 0.000) 15.804 2.245 ( -5.216 0.429 0.000) 5.234 2.624 ( 4.652 -1.652 -0.000) 4.936 2.823 ( 4.403 9.311 0.000) 10.299 2.835 ( -3.134 0.813 0.000) 3.238 3.036 ( -7.522 -11.822 -0.000) 14.012 3.264 ( 8.302 -2.598 -0.000) 8.699 3.300 ( -0.288 -4.221 -0.000) 4.231 3.462 ( 0.798 0.125 -0.000) 0.807 3.792 ( -5.673 -6.043 0.000) 8.288 3.848 ( -9.269 2.249 0.000) 9.538 4.263 ( 1.011 2.167 0.000) 2.391 4.388 ( 14.783 14.354 -0.000) 20.605 5.613 ( 1.225 -15.138 -0.000) 15.187 5.923 ( 15.652 0.805 -0.000) 15.673 6.784 ( -15.206 -1.033 0.000) 15.241 7.200 ( -0.286 16.054 0.000) 16.056 7.999 ( -14.341 -8.118 0.000) 16.479 8.029 ( -2.451 -1.695 0.000) 2.980 8.835 ( 12.347 3.183 -0.000) 12.750 8.987 ( 3.630 2.371 -0.000) 4.336 9.083 ( 2.733 -4.513 -0.000) 5.276 9.158 ( 4.007 -2.014 -0.000) 4.485 13.385 ( -4.810 2.230 0.000) 5.302 13.442 ( -3.046 3.961 0.000) 4.997 14.202 ( -7.249 -12.557 -0.000) 14.499 14.511 ( -1.941 -5.785 -0.000) 6.102 14.917 ( -3.654 6.756 0.000) 7.681 14.938 ( 13.571 14.713 -0.000) 20.016 16.169 ( 11.276 -13.470 -0.000) 17.567 16.590 ( 11.105 -5.126 -0.000) 12.231 18.016 ( -3.019 0.847 0.000) 3.136 18.069 ( -1.033 4.088 0.000) 4.217 18.351 ( -3.475 -1.968 0.000) 3.993 18.617 ( 1.175 0.629 -0.000) 1.333 18.707 ( -2.927 2.418 0.000) 3.797 18.859 ( -7.039 -2.173 0.000) 7.367 18.927 ( -1.336 2.445 0.000) 2.787 19.065 ( 1.593 5.794 0.000) 6.009 ======================= Grid point 133 (80/102) ======================= q-point: ( 0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -16.261 -6.270 0.000) 17.428 1.679 ( -17.914 -9.122 0.000) 20.103 1.910 ( 11.400 5.794 -0.000) 12.788 2.279 ( 10.888 10.329 -0.000) 15.008 2.399 ( -5.253 -8.608 -0.000) 10.084 2.500 ( -0.722 6.578 0.000) 6.617 2.770 ( 7.778 -2.369 -0.000) 8.131 2.830 ( -1.725 3.796 0.000) 4.170 3.168 ( 4.720 7.158 0.000) 8.574 3.216 ( -2.010 -3.106 -0.000) 3.700 3.282 ( -4.569 -6.954 -0.000) 8.320 3.337 ( 5.158 -3.590 -0.000) 6.284 3.710 ( 2.280 -2.868 -0.000) 3.664 3.786 ( -4.888 4.842 0.000) 6.881 4.362 ( 2.035 2.307 -0.000) 3.076 4.939 ( 12.895 13.762 -0.000) 18.859 5.403 ( 4.770 -12.152 -0.000) 13.055 6.254 ( 15.085 1.801 -0.000) 15.192 6.497 ( -13.092 -0.270 0.000) 13.095 7.344 ( -8.965 6.580 0.000) 11.120 7.573 ( -13.894 -6.356 0.000) 15.279 7.875 ( -4.906 -3.618 0.000) 6.095 8.943 ( 7.036 -2.115 -0.000) 7.347 9.152 ( 5.347 -7.329 -0.000) 9.073 9.170 ( 1.099 8.678 0.000) 8.747 9.315 ( 12.303 4.180 -0.000) 12.994 13.306 ( -6.181 0.127 0.000) 6.182 13.431 ( -3.748 1.997 0.000) 4.247 13.927 ( 0.536 -6.663 -0.000) 6.684 14.035 ( -14.116 -11.494 0.000) 18.204 15.307 ( 10.291 10.486 -0.000) 14.692 15.515 ( 13.497 15.760 -0.000) 20.749 16.215 ( 13.226 -5.477 -0.000) 14.316 16.639 ( 6.858 -8.247 -0.000) 10.726 17.955 ( -3.502 -0.400 0.000) 3.525 18.099 ( -2.896 2.906 0.000) 4.103 18.239 ( -3.376 -2.675 0.000) 4.307 18.611 ( 0.142 -3.639 -0.000) 3.641 18.675 ( -4.305 3.815 0.000) 5.753 18.681 ( -6.598 -1.317 0.000) 6.728 18.944 ( -1.939 1.566 0.000) 2.492 19.228 ( 3.899 4.199 -0.000) 5.730 ======================= Grid point 137 (81/102) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 0.000 0.000 -18.734) 18.734 0.778 ( 0.000 0.000 -18.734) 18.734 1.912 ( 0.000 0.000 -43.624) 43.624 2.792 ( 0.000 0.000 -3.497) 3.497 2.855 ( -0.000 -0.000 4.002) 4.002 2.863 ( -0.000 -0.000 6.943) 6.943 2.863 ( -0.000 -0.000 6.943) 6.943 3.151 ( -0.000 -0.000 12.507) 12.507 3.151 ( -0.000 -0.000 12.507) 12.507 3.151 ( -0.000 -0.000 6.278) 6.278 3.336 ( -0.000 -0.000 3.243) 3.243 3.468 ( -0.000 -0.000 0.378) 0.378 3.502 ( 0.000 0.000 -8.122) 8.122 3.502 ( 0.000 0.000 -8.122) 8.122 3.952 ( -0.000 -0.000 14.541) 14.541 5.365 ( -0.000 -0.000 14.018) 14.018 5.365 ( -0.000 -0.000 14.018) 14.018 6.422 ( 0.000 0.000 -25.900) 25.900 6.610 ( -0.000 -0.000 19.447) 19.447 7.078 ( 0.000 0.000 -15.079) 15.079 7.078 ( 0.000 0.000 -15.079) 15.079 7.915 ( 0.000 0.000 -10.303) 10.303 8.949 ( -0.000 -0.000 4.489) 4.489 8.949 ( -0.000 -0.000 4.489) 4.489 9.339 ( -0.000 -0.000 9.297) 9.297 9.536 ( -0.000 -0.000 16.674) 16.674 13.482 ( 0.000 0.000 -21.432) 21.432 13.508 ( 0.000 0.000 -6.700) 6.700 13.508 ( 0.000 0.000 -6.700) 6.700 14.301 ( -0.000 -0.000 2.038) 2.038 15.531 ( -0.000 -0.000 14.516) 14.516 15.893 ( -0.000 -0.000 15.992) 15.992 15.893 ( -0.000 -0.000 15.992) 15.992 16.533 ( -0.000 -0.000 13.568) 13.568 17.978 ( 0.000 0.000 -9.072) 9.072 18.107 ( 0.000 0.000 -2.636) 2.636 18.107 ( 0.000 0.000 -2.636) 2.636 18.520 ( 0.000 0.000 -2.070) 2.070 18.736 ( 0.000 0.000 -6.097) 6.097 18.736 ( 0.000 0.000 -6.097) 6.097 18.846 ( 0.000 0.000 -1.509) 1.509 19.647 ( -0.000 -0.000 8.256) 8.256 ======================= Grid point 141 (82/102) ======================= q-point: (-0.20 -0.20 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -11.063 1.640 -6.751) 13.064 1.805 ( 11.063 -1.640 -6.751) 13.064 2.002 ( 5.803 -10.038 5.871) 12.997 2.002 ( -5.803 10.038 5.871) 12.997 2.410 ( -5.497 -11.019 -2.630) 12.592 2.410 ( 5.497 11.019 -2.630) 12.592 2.703 ( -0.189 -10.364 2.961) 10.780 2.703 ( 0.189 10.364 2.961) 10.780 3.298 ( -1.986 -0.213 2.148) 2.933 3.298 ( 1.986 0.213 2.148) 2.933 3.394 ( -1.293 -3.262 -0.269) 3.519 3.394 ( 1.293 3.262 -0.269) 3.519 3.839 ( -0.663 -0.836 -1.422) 1.777 3.839 ( 0.663 0.836 -1.422) 1.777 4.417 ( -7.212 -9.717 -3.948) 12.729 4.417 ( 7.212 9.717 -3.948) 12.729 5.880 ( -5.144 -10.942 2.571) 12.361 5.880 ( 5.144 10.942 2.571) 12.361 6.793 ( -5.917 -10.488 -0.846) 12.072 6.793 ( 5.917 10.488 -0.846) 12.072 7.913 ( -6.326 -10.539 2.736) 12.593 7.913 ( 6.326 10.539 2.736) 12.593 9.047 ( -6.171 -9.348 -5.705) 12.571 9.047 ( 6.171 9.348 -5.705) 12.571 9.151 ( -3.073 -5.177 4.548) 7.545 9.151 ( 3.073 5.177 4.548) 7.545 13.495 ( 2.391 -8.015 -5.638) 10.087 13.495 ( -2.391 8.015 -5.638) 10.087 13.913 ( -12.140 -8.415 10.412) 18.072 13.913 ( 12.140 8.415 10.412) 18.072 15.400 ( -8.051 -8.200 -10.377) 15.484 15.400 ( 8.051 8.200 -10.377) 15.484 16.480 ( 0.154 -8.550 5.530) 10.184 16.480 ( -0.154 8.550 5.530) 10.184 18.144 ( -0.585 -3.394 -6.296) 7.176 18.144 ( 0.585 3.394 -6.296) 7.176 18.397 ( -0.512 -4.932 3.634) 6.148 18.397 ( 0.512 4.932 3.634) 6.148 18.611 ( -4.188 -1.745 2.576) 5.218 18.611 ( 4.188 1.745 2.576) 5.218 18.933 ( 0.177 -1.033 -0.413) 1.127 18.933 ( -0.177 1.033 -0.413) 1.127 ======================= Grid point 146 (83/102) ======================= q-point: ( 0.41 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -3.459 2.538 -3.172) 5.336 1.897 ( -7.773 11.468 6.942) 15.496 2.013 ( -3.271 -13.402 -7.792) 15.844 2.086 ( 4.895 12.522 1.332) 13.511 2.151 ( 7.463 -1.709 -8.132) 11.169 2.712 ( 0.758 -6.018 9.011) 10.862 2.833 ( 5.885 0.542 1.541) 6.107 2.962 ( 2.643 3.601 1.530) 4.721 3.071 ( -7.699 -0.329 -0.360) 7.715 3.137 ( -0.606 -2.202 -0.350) 2.310 3.314 ( 2.904 0.229 6.582) 7.198 3.564 ( -0.342 -2.982 7.940) 8.489 3.634 ( -1.264 1.574 4.835) 5.240 3.919 ( 1.410 6.257 -0.610) 6.443 4.195 ( 0.062 -3.013 -7.913) 8.467 4.850 ( -3.916 -8.899 -16.078) 18.789 5.056 ( 3.707 -8.700 8.396) 12.646 6.110 ( 0.058 -13.021 13.747) 18.935 6.653 ( 0.364 14.721 -12.640) 19.406 7.487 ( -1.703 6.857 -7.440) 10.260 7.834 ( -0.454 8.675 3.720) 9.450 8.082 ( 3.070 6.896 5.120) 9.121 8.668 ( -0.288 -5.055 -7.302) 8.886 8.860 ( -3.199 -6.591 -2.327) 7.687 9.132 ( -0.294 -7.135 2.703) 7.636 9.322 ( 2.373 -7.086 6.736) 10.061 13.310 ( 4.267 8.190 -10.649) 14.096 13.503 ( -7.281 6.106 -6.158) 11.323 14.091 ( -0.590 5.535 15.461) 16.432 14.297 ( -0.655 11.221 18.517) 21.661 15.123 ( 2.106 -8.475 -7.871) 11.757 15.343 ( -1.301 -14.622 -17.950) 23.188 15.947 ( 9.904 -11.176 4.240) 15.523 16.411 ( -6.718 -11.232 12.512) 18.106 17.986 ( -0.975 3.592 -2.535) 4.503 18.154 ( -0.281 1.167 0.979) 1.549 18.331 ( 1.643 3.840 -1.943) 4.607 18.565 ( -2.032 -0.460 0.812) 2.236 18.754 ( -0.833 3.812 -0.325) 3.916 18.893 ( 1.700 6.216 4.468) 7.841 18.984 ( 0.202 2.414 -1.250) 2.726 19.154 ( 0.001 -3.422 -4.753) 5.857 ======================= Grid point 148 (84/102) ======================= q-point: (-0.59 -0.21 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 1.488 -5.955 -10.504) 12.166 1.734 ( 0.698 -5.865 -4.626) 7.502 1.942 ( -8.495 10.347 4.709) 14.191 2.293 ( 3.111 5.502 -0.559) 6.345 2.521 ( 7.540 13.886 3.238) 16.130 2.588 ( -2.330 -5.031 7.869) 9.626 2.832 ( -11.152 -1.117 2.417) 11.465 2.857 ( 1.109 -3.483 -2.076) 4.203 3.077 ( 2.023 -1.676 4.268) 5.012 3.164 ( 2.792 0.998 -2.247) 3.721 3.356 ( 1.847 -1.567 7.107) 7.508 3.413 ( -1.029 -4.297 4.525) 6.324 3.760 ( 4.779 4.804 -8.744) 11.063 3.930 ( -5.051 -3.258 -10.633) 12.214 4.214 ( 0.919 3.004 1.685) 3.565 4.571 ( -6.951 -2.859 8.437) 11.299 5.062 ( 11.044 -9.518 -4.613) 15.292 5.883 ( 2.577 -10.651 21.115) 23.789 6.946 ( -2.580 14.496 -17.585) 22.935 7.482 ( -7.985 4.265 -0.241) 9.056 7.906 ( -1.905 2.764 -12.939) 13.367 8.311 ( 6.530 3.319 -2.207) 7.651 8.636 ( 4.457 -3.473 -5.152) 7.647 8.706 ( -6.423 0.035 13.932) 15.342 9.001 ( 3.696 -6.614 1.558) 7.735 9.204 ( 1.387 -7.657 8.419) 11.464 13.446 ( -8.449 6.231 -8.909) 13.769 13.661 ( 6.491 11.966 -8.750) 16.183 14.158 ( -4.715 9.472 9.408) 14.159 14.481 ( -2.133 -4.882 4.755) 7.141 14.857 ( -2.056 2.236 8.594) 9.115 15.239 ( 6.589 -8.287 -13.213) 16.931 15.800 ( 0.071 -18.098 6.207) 19.132 16.199 ( 9.637 -8.462 15.073) 19.791 18.041 ( -1.147 3.974 -2.887) 5.044 18.160 ( -0.901 0.534 1.602) 1.914 18.418 ( 1.519 0.091 -5.386) 5.597 18.536 ( -0.877 1.389 0.656) 1.769 18.807 ( -1.414 3.927 -1.306) 4.374 18.964 ( -1.502 0.736 -2.245) 2.799 19.046 ( -1.450 4.472 3.042) 5.600 19.081 ( -2.286 -0.441 -2.216) 3.214 ======================= Grid point 149 (85/102) ======================= q-point: (-0.59 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 5.815 -1.494 -11.750) 13.195 1.784 ( 9.152 -2.536 -7.419) 12.052 1.997 ( -5.507 9.681 0.978) 11.180 2.294 ( -11.471 0.167 7.053) 13.466 2.459 ( -13.447 -8.770 7.700) 17.806 2.546 ( 2.415 3.599 5.252) 6.809 2.799 ( -0.474 -1.024 -3.399) 3.582 2.907 ( 4.266 7.152 -1.103) 8.400 3.110 ( 4.811 -3.084 3.244) 6.571 3.159 ( -1.501 0.278 2.371) 2.820 3.279 ( -2.192 -1.154 6.257) 6.730 3.475 ( 6.294 -0.332 5.938) 8.659 3.742 ( -5.197 -3.240 -7.629) 9.783 3.962 ( 3.523 3.147 -10.285) 11.318 4.147 ( -4.492 -0.108 -1.797) 4.839 4.628 ( 4.293 7.546 8.841) 12.391 5.035 ( 8.226 -12.145 -4.046) 15.217 5.882 ( 10.607 -2.591 21.033) 23.698 6.930 ( -14.798 2.778 -16.379) 22.248 7.538 ( -2.370 8.195 -3.463) 9.208 7.862 ( -3.729 1.665 -11.606) 12.304 8.313 ( -6.110 -6.869 5.180) 10.552 8.643 ( 1.786 1.727 -1.133) 2.730 8.694 ( 6.081 -1.254 -3.836) 7.299 9.066 ( 7.203 -1.981 10.177) 12.625 9.149 ( 4.934 -1.447 6.798) 8.523 13.384 ( -8.945 5.212 -10.636) 14.843 13.802 ( -7.123 -3.328 -1.726) 8.050 14.143 ( -6.560 1.052 1.642) 6.843 14.428 ( 2.201 7.816 4.269) 9.174 14.912 ( 1.167 -3.498 -4.575) 5.876 15.290 ( 1.359 1.042 11.254) 11.384 15.581 ( 14.008 -6.335 1.235) 15.423 16.304 ( 13.973 -7.426 11.621) 19.633 18.058 ( -3.150 1.170 -2.723) 4.325 18.158 ( -0.221 0.779 0.105) 0.817 18.387 ( -2.247 -0.875 -2.445) 3.434 18.570 ( 1.105 0.113 -0.688) 1.306 18.821 ( -3.159 1.054 -1.623) 3.705 18.935 ( -2.402 1.969 -4.704) 5.637 19.043 ( -4.470 1.765 5.855) 7.575 19.088 ( 0.384 2.026 -2.660) 3.366 ======================= Grid point 166 (86/102) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 2.913 -5.784 -16.097) 17.351 1.229 ( -2.464 -10.030 -15.614) 18.720 2.427 ( 3.901 10.634 -1.860) 11.479 2.563 ( -8.338 10.644 5.895) 14.750 2.682 ( -0.408 5.224 -2.422) 5.773 2.770 ( 5.340 -1.911 6.767) 8.830 2.843 ( -1.630 5.191 7.319) 9.120 2.948 ( 7.230 -1.234 -1.010) 7.404 3.014 ( -5.373 -4.268 1.915) 7.124 3.083 ( -0.816 -3.840 4.751) 6.163 3.395 ( -0.296 -1.162 -5.275) 5.409 3.460 ( -0.135 -3.876 0.908) 3.983 3.594 ( 0.500 2.071 1.897) 2.852 3.727 ( -2.177 -4.025 -8.475) 9.632 3.849 ( 2.061 -8.984 -5.509) 10.739 4.987 ( 0.506 6.849 17.482) 18.783 5.082 ( -0.514 -2.461 15.716) 15.915 6.182 ( 0.001 -3.435 25.007) 25.242 6.832 ( 0.102 11.681 -25.327) 27.891 7.384 ( -0.522 0.033 -14.486) 14.496 7.512 ( 0.539 -10.176 -17.370) 20.139 8.132 ( -0.253 0.774 -11.699) 11.727 8.790 ( -5.131 5.244 7.463) 10.466 8.858 ( 7.367 -0.558 5.992) 9.512 9.151 ( -5.569 -0.422 14.041) 15.111 9.215 ( 3.469 -5.496 13.540) 15.019 13.516 ( 4.433 11.392 -10.770) 16.292 13.615 ( -6.367 5.511 -8.663) 12.082 14.106 ( 4.226 -12.399 -21.278) 24.987 14.318 ( -2.424 -4.041 -1.926) 5.090 15.113 ( 1.153 8.507 17.035) 19.076 15.452 ( -3.855 7.859 20.557) 22.343 15.690 ( 3.361 -11.412 15.547) 19.576 16.290 ( -0.531 -7.278 16.842) 18.355 18.066 ( -0.182 4.575 -5.311) 7.012 18.156 ( 0.445 -0.478 -1.423) 1.565 18.249 ( -0.337 -3.752 -5.965) 7.055 18.554 ( -0.046 0.859 -2.083) 2.254 18.832 ( 0.347 2.009 -3.314) 3.891 18.876 ( 0.055 -0.708 -5.952) 5.995 18.918 ( -0.260 -2.529 -5.547) 6.102 19.393 ( -0.040 6.729 9.191) 11.391 ======================= Grid point 174 (87/102) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -15.984 18.617 0.000) 24.538 1.509 ( -1.016 14.994 0.000) 15.028 2.010 ( 4.425 -6.411 -0.000) 7.790 2.316 ( -1.390 2.191 0.000) 2.595 2.497 ( 11.294 -9.012 -0.000) 14.449 2.645 ( 8.000 -0.801 -0.000) 8.040 2.729 ( -1.585 -5.871 -0.000) 6.081 2.905 ( 1.806 -0.755 -0.000) 1.957 3.128 ( -7.077 -1.454 0.000) 7.225 3.213 ( 3.107 7.679 0.000) 8.284 3.239 ( -3.811 -3.063 0.000) 4.890 3.300 ( 3.780 -3.677 -0.000) 5.274 3.655 ( -2.720 -2.528 0.000) 3.714 3.853 ( 1.671 3.850 0.000) 4.197 4.367 ( -1.865 -2.468 0.000) 3.094 5.154 ( -8.859 -10.204 0.000) 13.513 5.214 ( 9.871 -8.139 -0.000) 12.794 6.273 ( 0.170 -15.734 -0.000) 15.735 6.498 ( 0.159 13.804 0.000) 13.805 7.373 ( -4.360 11.087 0.000) 11.914 7.530 ( 2.802 13.808 0.000) 14.089 7.873 ( 3.694 6.200 0.000) 7.217 8.924 ( 0.201 -8.592 -0.000) 8.595 8.979 ( -10.161 -4.174 0.000) 10.985 9.315 ( 5.854 -3.968 -0.000) 7.072 9.374 ( 1.725 -11.662 -0.000) 11.789 13.301 ( -0.794 7.854 0.000) 7.894 13.458 ( 0.153 5.100 0.000) 5.102 13.854 ( -0.484 -2.618 -0.000) 2.663 13.865 ( -4.783 11.100 0.000) 12.087 15.408 ( -0.978 -9.898 -0.000) 9.946 15.808 ( 13.059 -12.106 -0.000) 17.807 16.198 ( 4.194 -13.423 -0.000) 14.063 16.445 ( -10.706 -8.085 0.000) 13.416 17.942 ( -0.843 3.525 0.000) 3.624 18.101 ( -2.787 2.320 0.000) 3.626 18.248 ( 3.867 5.265 -0.000) 6.532 18.545 ( -3.106 1.077 0.000) 3.287 18.654 ( -1.610 5.666 0.000) 5.890 18.743 ( 3.013 3.451 -0.000) 4.582 18.964 ( 0.458 2.504 0.000) 2.545 19.270 ( 0.019 -3.674 -0.000) 3.674 ======================= Grid point 175 (88/102) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( -12.290 17.410 0.000) 21.311 1.698 ( 2.911 4.204 -0.000) 5.113 2.061 ( -3.135 -13.281 -0.000) 13.646 2.204 ( 7.608 11.818 0.000) 14.055 2.503 ( -2.586 -8.990 -0.000) 9.354 2.557 ( 9.756 -6.975 -0.000) 11.993 2.814 ( -10.965 0.475 0.000) 10.975 3.005 ( -0.471 5.247 0.000) 5.268 3.009 ( 2.186 -3.503 -0.000) 4.129 3.091 ( 4.291 1.462 -0.000) 4.534 3.345 ( 3.225 -1.967 -0.000) 3.777 3.429 ( -0.825 -1.605 -0.000) 1.805 3.637 ( 7.323 8.107 -0.000) 10.925 3.943 ( -0.337 4.587 0.000) 4.600 4.223 ( -6.470 -3.382 0.000) 7.301 4.688 ( -13.838 -12.187 0.000) 18.440 5.349 ( 15.688 -5.414 -0.000) 16.596 5.936 ( -0.295 -18.226 -0.000) 18.228 6.809 ( 0.818 17.470 0.000) 17.489 7.360 ( -12.898 4.660 0.000) 13.714 7.876 ( 4.100 12.374 0.000) 13.035 8.167 ( 10.948 8.418 -0.000) 13.810 8.662 ( -11.768 -6.573 0.000) 13.479 8.823 ( 4.773 -6.039 -0.000) 7.697 9.182 ( 0.817 -9.394 -0.000) 9.429 9.255 ( 0.898 -8.478 -0.000) 8.526 13.437 ( -2.881 8.672 0.000) 9.138 13.529 ( -5.660 6.572 0.000) 8.673 13.960 ( 8.775 6.320 -0.000) 10.814 14.090 ( 6.215 11.297 0.000) 12.893 15.037 ( -11.543 -13.375 0.000) 17.667 15.676 ( -6.506 -11.657 -0.000) 13.350 16.090 ( 2.529 -16.084 -0.000) 16.282 16.175 ( 14.560 -9.034 -0.000) 17.135 18.001 ( -0.516 4.128 0.000) 4.160 18.090 ( -2.987 2.533 0.000) 3.916 18.440 ( 5.140 4.080 -0.000) 6.562 18.504 ( -2.987 0.211 0.000) 2.995 18.723 ( -2.950 6.182 0.000) 6.850 18.848 ( 0.990 3.552 0.000) 3.687 19.007 ( -0.692 2.249 0.000) 2.353 19.169 ( -3.649 -3.136 0.000) 4.812 ======================= Grid point 176 (89/102) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( -5.639 11.522 0.000) 12.827 1.874 ( 3.220 -3.388 -0.000) 4.674 1.876 ( 8.569 3.200 -0.000) 9.147 2.238 ( -9.148 -6.237 0.000) 11.072 2.470 ( -6.839 -2.085 0.000) 7.149 2.567 ( -3.446 -0.361 0.000) 3.465 2.702 ( 7.054 9.590 -0.000) 11.905 2.904 ( -3.834 -0.554 0.000) 3.874 3.056 ( 7.782 -4.766 -0.000) 9.126 3.221 ( -5.949 -6.777 0.000) 9.017 3.304 ( 0.352 -3.408 -0.000) 3.426 3.372 ( 6.811 3.238 -0.000) 7.541 3.951 ( -7.733 -2.400 0.000) 8.097 4.018 ( -6.330 -1.026 0.000) 6.413 4.123 ( 10.788 16.015 0.000) 19.309 4.273 ( -3.854 -5.038 0.000) 6.343 5.586 ( 1.509 -18.361 -0.000) 18.423 5.601 ( 17.510 -2.077 -0.000) 17.633 7.100 ( -17.117 0.694 0.000) 17.131 7.192 ( 0.870 19.043 0.000) 19.063 8.075 ( -2.024 4.091 0.000) 4.564 8.267 ( -12.956 -8.437 0.000) 15.461 8.576 ( 13.127 7.274 -0.000) 15.008 8.859 ( 8.349 -3.201 -0.000) 8.942 9.067 ( -0.100 -9.622 -0.000) 9.623 9.099 ( 2.927 -2.689 -0.000) 3.975 13.505 ( -7.749 5.146 0.000) 9.302 13.515 ( -4.563 6.969 0.000) 8.330 14.333 ( -4.014 -6.366 -0.000) 7.526 14.363 ( 11.892 8.844 -0.000) 14.820 14.733 ( 5.281 6.982 -0.000) 8.754 15.176 ( -17.404 -8.699 0.000) 19.457 15.934 ( 12.672 -16.921 -0.000) 21.140 16.326 ( 15.798 -7.436 -0.000) 17.460 18.074 ( -2.952 1.405 0.000) 3.269 18.079 ( -0.223 4.384 0.000) 4.389 18.427 ( -4.075 -0.970 0.000) 4.189 18.570 ( 3.164 0.817 -0.000) 3.268 18.775 ( -3.701 5.138 0.000) 6.332 18.923 ( -0.527 3.334 0.000) 3.376 19.012 ( -6.115 -2.747 0.000) 6.704 19.051 ( 0.123 3.812 0.000) 3.814 ======================= Grid point 178 (90/102) ======================= q-point: ( 0.25 -0.25 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 2.583 0.896 -0.000) 2.734 1.913 ( -10.746 2.362 0.000) 11.003 2.003 ( -12.770 -5.980 0.000) 14.101 2.095 ( 6.141 9.434 0.000) 11.256 2.201 ( 9.212 -4.291 -0.000) 10.162 2.566 ( 4.526 -2.519 -0.000) 5.180 2.838 ( -11.605 -1.760 0.000) 11.737 2.866 ( -1.843 2.161 0.000) 2.840 3.077 ( 4.526 9.860 0.000) 10.849 3.210 ( 0.241 -5.092 -0.000) 5.098 3.212 ( 7.232 -2.919 -0.000) 7.799 3.434 ( -6.186 -2.577 0.000) 6.702 3.674 ( -1.247 -5.156 -0.000) 5.304 3.894 ( -5.990 2.317 0.000) 6.423 4.306 ( 3.502 1.444 -0.000) 3.788 4.688 ( 12.629 16.289 -0.000) 20.612 5.309 ( 4.863 -15.969 -0.000) 16.693 5.933 ( 17.909 0.314 -0.000) 17.912 6.783 ( -16.295 0.614 0.000) 16.307 7.484 ( -5.275 12.308 0.000) 13.391 7.842 ( -13.538 -7.791 0.000) 15.620 7.987 ( -6.588 -1.329 0.000) 6.721 8.816 ( 6.064 -3.505 -0.000) 7.004 9.001 ( 9.254 -3.466 -0.000) 9.881 9.079 ( 11.359 3.011 -0.000) 11.751 9.145 ( 2.618 2.350 -0.000) 3.518 13.439 ( -7.768 3.069 0.000) 8.353 13.524 ( -5.892 4.301 0.000) 7.295 13.979 ( -5.822 -9.658 -0.000) 11.277 14.296 ( -11.516 -13.072 0.000) 17.421 15.133 ( 6.575 11.103 0.000) 12.904 15.244 ( 14.228 16.479 -0.000) 21.771 15.940 ( 14.971 -8.512 -0.000) 17.222 16.448 ( 12.766 -9.503 -0.000) 15.915 18.023 ( -3.502 -0.150 0.000) 3.505 18.139 ( -1.237 2.488 0.000) 2.778 18.321 ( -4.857 -0.577 0.000) 4.891 18.600 ( 0.944 -1.787 -0.000) 2.021 18.766 ( -4.785 3.141 0.000) 5.724 18.815 ( -7.133 -2.198 0.000) 7.464 18.976 ( -1.307 2.231 0.000) 2.586 19.163 ( 2.783 3.873 -0.000) 4.769 ======================= Grid point 191 (91/102) ======================= q-point: (-0.53 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 1.735 -5.642 -9.557) 11.233 1.725 ( -1.757 -13.554 -10.918) 17.493 2.177 ( -2.794 12.317 4.649) 13.458 2.203 ( -2.936 9.276 0.013) 9.730 2.367 ( 5.103 13.524 7.192) 16.145 2.608 ( 1.319 -3.891 12.407) 13.069 2.813 ( 2.165 -1.178 -3.169) 4.015 3.000 ( -1.220 -1.440 -0.950) 2.113 3.064 ( -0.971 -2.770 0.448) 2.969 3.115 ( -1.327 1.731 0.595) 2.261 3.309 ( 2.797 -0.410 8.927) 9.364 3.451 ( -2.031 -6.286 4.482) 7.983 3.709 ( 0.332 4.716 -6.711) 8.209 3.983 ( -0.661 -0.896 -7.240) 7.325 4.181 ( 2.326 1.459 -2.696) 3.848 4.707 ( -3.794 -5.002 -9.749) 11.596 4.896 ( 2.783 -7.570 12.163) 14.594 5.857 ( 0.035 -12.728 22.133) 25.532 6.963 ( 0.589 16.987 -16.561) 23.731 7.591 ( -2.246 3.702 -9.468) 10.411 7.929 ( 1.729 0.305 -6.973) 7.190 8.213 ( 0.175 6.682 0.858) 6.739 8.611 ( -1.519 -0.676 -1.835) 2.476 8.755 ( 2.655 -3.554 3.475) 5.635 8.990 ( -3.480 -7.422 7.330) 10.997 9.170 ( 2.020 -8.456 8.087) 11.874 13.505 ( 6.723 11.722 -12.172) 18.187 13.645 ( -9.609 8.296 -8.387) 15.215 14.222 ( 1.933 7.078 12.273) 14.300 14.457 ( -0.697 3.817 12.426) 13.018 14.987 ( 3.979 -5.686 -7.990) 10.583 15.102 ( -7.309 -7.792 -6.480) 12.495 15.708 ( 10.377 -13.571 7.471) 18.646 16.163 ( -5.518 -13.714 16.875) 22.434 18.060 ( -0.684 4.026 -2.799) 4.951 18.170 ( 0.095 0.491 0.018) 0.501 18.386 ( 1.025 1.415 -4.345) 4.683 18.560 ( -1.075 0.115 0.208) 1.101 18.824 ( -0.422 3.530 -2.272) 4.219 18.969 ( 1.017 1.402 -2.200) 2.800 19.057 ( -0.034 2.051 3.480) 4.040 19.111 ( -0.171 1.735 -1.536) 2.324 ======================= Grid point 192 (92/102) ======================= q-point: (-0.53 -0.28 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 2.191 -4.420 -12.759) 13.679 1.598 ( 8.802 -6.710 -9.793) 14.779 2.187 ( -12.706 12.220 4.546) 18.206 2.423 ( 0.072 6.721 8.147) 10.561 2.529 ( -3.659 -0.808 8.975) 9.726 2.716 ( -8.906 -6.426 3.156) 11.427 2.759 ( 8.395 5.784 1.067) 10.250 2.845 ( -3.879 1.897 -1.565) 4.593 3.024 ( 3.546 -2.571 4.453) 6.246 3.164 ( 2.576 -2.082 -3.832) 5.065 3.312 ( -0.746 -1.300 8.603) 8.733 3.379 ( 2.144 -0.325 5.352) 5.775 3.829 ( -1.307 -0.101 -16.922) 16.973 3.892 ( 0.188 2.157 -10.323) 10.547 4.195 ( 0.694 -3.555 -12.738) 13.243 4.613 ( -2.688 5.543 17.756) 18.794 4.882 ( 7.185 -8.686 1.485) 11.370 5.708 ( 6.871 -6.890 27.653) 29.315 7.192 ( -10.913 9.789 -20.651) 25.325 7.575 ( -2.206 5.329 -4.158) 7.110 7.889 ( 1.197 -3.692 -17.853) 18.270 8.352 ( 1.270 -0.140 -5.187) 5.342 8.604 ( 0.496 2.384 1.705) 2.972 8.710 ( -5.579 -1.412 13.224) 14.422 8.913 ( 8.316 -2.308 6.855) 11.021 9.062 ( 3.945 -6.426 9.507) 12.134 13.585 ( -11.457 8.046 -11.383) 18.044 13.865 ( 2.045 6.279 -7.461) 9.964 14.249 ( -5.569 -1.485 -6.389) 8.604 14.428 ( -0.643 3.443 9.446) 10.074 14.868 ( -0.384 -1.865 -1.781) 2.607 15.239 ( 11.454 8.408 6.502) 15.626 15.427 ( -2.764 -19.589 9.920) 22.131 16.034 ( 12.481 -8.331 17.610) 23.136 18.112 ( -2.171 2.912 -2.735) 4.547 18.165 ( -0.619 0.255 -0.023) 0.670 18.399 ( 0.744 -1.454 -5.992) 6.211 18.563 ( -0.377 1.072 0.494) 1.239 18.871 ( -1.852 2.410 -3.028) 4.291 18.967 ( -1.349 0.164 -4.606) 4.803 19.041 ( 1.581 -1.215 -3.351) 3.899 19.165 ( -4.378 4.422 7.926) 10.077 ======================= Grid point 211 (93/102) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 0.000 0.000 -16.638) 16.638 1.124 ( 0.000 0.000 -16.638) 16.638 2.542 ( 0.000 0.000 -16.083) 16.083 2.706 ( -0.000 -0.000 9.913) 9.913 2.706 ( -0.000 -0.000 9.913) 9.913 2.779 ( -0.000 -0.000 3.322) 3.322 2.909 ( -0.000 -0.000 10.570) 10.570 2.909 ( -0.000 -0.000 10.570) 10.570 2.951 ( 0.000 0.000 -11.877) 11.877 3.035 ( -0.000 -0.000 5.333) 5.333 3.372 ( 0.000 0.000 -8.857) 8.857 3.438 ( -0.000 -0.000 2.681) 2.681 3.684 ( -0.000 -0.000 8.320) 8.320 3.684 ( 0.000 0.000 -10.446) 10.446 3.684 ( 0.000 0.000 -10.446) 10.446 5.057 ( -0.000 -0.000 16.991) 16.991 5.057 ( -0.000 -0.000 16.991) 16.991 6.147 ( -0.000 -0.000 27.720) 27.720 6.977 ( 0.000 0.000 -30.174) 30.174 7.383 ( 0.000 0.000 -15.236) 15.236 7.383 ( 0.000 0.000 -15.236) 15.236 8.142 ( 0.000 0.000 -12.593) 12.593 8.850 ( -0.000 -0.000 5.497) 5.497 8.850 ( -0.000 -0.000 5.497) 5.497 9.136 ( -0.000 -0.000 11.256) 11.256 9.164 ( -0.000 -0.000 21.171) 21.171 13.677 ( 0.000 0.000 -10.451) 10.451 13.677 ( 0.000 0.000 -10.451) 10.451 13.934 ( 0.000 0.000 -23.599) 23.599 14.272 ( -0.000 -0.000 0.614) 0.614 15.238 ( -0.000 -0.000 14.031) 14.031 15.536 ( -0.000 -0.000 19.832) 19.832 15.536 ( -0.000 -0.000 19.832) 19.832 16.211 ( -0.000 -0.000 19.192) 19.192 18.151 ( 0.000 0.000 -1.734) 1.734 18.151 ( 0.000 0.000 -1.734) 1.734 18.171 ( 0.000 0.000 -10.253) 10.253 18.565 ( 0.000 0.000 -2.192) 2.192 18.867 ( 0.000 0.000 -6.773) 6.773 18.867 ( 0.000 0.000 -6.773) 6.773 18.878 ( 0.000 0.000 -1.957) 1.957 19.463 ( -0.000 -0.000 10.227) 10.227 ======================= Grid point 220 (94/102) ======================= q-point: ( 0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -1.464 2.690 0.000) 3.063 1.770 ( -15.479 18.205 0.000) 23.897 2.047 ( 8.466 9.901 -0.000) 13.027 2.128 ( -3.502 -14.405 -0.000) 14.824 2.322 ( 13.075 -7.870 -0.000) 15.261 2.536 ( -1.198 -6.721 -0.000) 6.827 2.890 ( 6.216 12.204 0.000) 13.696 2.900 ( 0.648 -0.265 -0.000) 0.700 3.089 ( -7.534 -1.407 0.000) 7.664 3.144 ( -4.093 -6.084 -0.000) 7.333 3.246 ( 6.988 -2.493 -0.000) 7.420 3.407 ( 0.842 8.659 0.000) 8.700 3.602 ( -2.137 -0.241 0.000) 2.151 3.931 ( 1.411 4.057 0.000) 4.295 4.303 ( -1.971 -3.843 -0.000) 4.319 4.942 ( -4.060 -11.209 -0.000) 11.922 5.069 ( 5.090 -6.929 -0.000) 8.598 5.937 ( 0.097 -18.825 -0.000) 18.826 6.797 ( 0.638 16.969 0.000) 16.981 7.568 ( -6.658 8.576 0.000) 10.858 7.782 ( 4.226 11.895 0.000) 12.623 8.014 ( 4.555 8.216 0.000) 9.394 8.773 ( -0.028 -6.550 -0.000) 6.550 8.868 ( -9.214 -7.377 0.000) 11.803 9.144 ( 2.962 -11.782 -0.000) 12.148 9.213 ( 3.360 -6.576 -0.000) 7.385 13.476 ( -0.136 10.258 0.000) 10.259 13.585 ( 0.814 7.908 0.000) 7.949 13.870 ( -0.498 4.288 0.000) 4.317 14.086 ( -6.564 11.308 0.000) 13.075 15.212 ( -4.320 -10.023 -0.000) 10.914 15.552 ( 14.225 -14.018 -0.000) 19.972 15.930 ( 8.251 -13.938 -0.000) 16.197 16.231 ( -12.099 -13.902 0.000) 18.430 18.013 ( -0.692 3.853 0.000) 3.915 18.142 ( -1.947 1.826 0.000) 2.669 18.352 ( 3.596 5.137 -0.000) 6.270 18.558 ( -2.500 0.153 0.000) 2.505 18.773 ( -2.286 6.537 0.000) 6.925 18.818 ( 2.134 4.229 0.000) 4.737 19.006 ( 0.813 1.780 0.000) 1.956 19.203 ( 0.177 -3.146 -0.000) 3.151 ======================= Grid point 221 (95/102) ======================= q-point: ( 0.31 0.69 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 5.379 -0.103 -0.000) 5.380 1.764 ( -8.431 0.424 0.000) 8.441 1.873 ( -5.372 4.977 0.000) 7.324 2.375 ( -5.082 -3.849 0.000) 6.375 2.409 ( 6.530 1.101 -0.000) 6.622 2.505 ( 11.504 9.240 -0.000) 14.756 2.806 ( -10.700 -2.219 0.000) 10.928 2.949 ( 0.726 -2.069 -0.000) 2.193 2.974 ( -2.988 -3.750 0.000) 4.795 3.209 ( 7.591 6.004 -0.000) 9.678 3.294 ( 2.922 -3.434 -0.000) 4.509 3.327 ( -4.553 -6.114 0.000) 7.623 3.894 ( 8.408 15.443 0.000) 17.584 4.015 ( 0.149 2.642 0.000) 2.646 4.168 ( -4.970 -1.447 0.000) 5.176 4.467 ( -14.948 -10.085 0.000) 18.032 5.249 ( 18.481 -4.733 -0.000) 19.077 5.560 ( 1.027 -20.363 -0.000) 20.389 7.172 ( 1.125 19.616 0.000) 19.648 7.432 ( -16.544 2.899 0.000) 16.796 8.081 ( 2.433 8.547 0.000) 8.887 8.327 ( 9.424 6.683 -0.000) 11.553 8.519 ( -10.169 -6.989 0.000) 12.339 8.713 ( 5.406 -5.265 -0.000) 7.546 9.027 ( 4.628 -6.429 -0.000) 7.922 9.069 ( 0.047 -10.423 -0.000) 10.423 13.618 ( -5.707 9.908 0.000) 11.434 13.672 ( -8.472 8.062 0.000) 11.695 14.137 ( 10.381 11.070 -0.000) 15.176 14.298 ( 4.904 8.794 0.000) 10.069 14.804 ( -10.528 -9.111 0.000) 13.923 15.450 ( -4.608 -10.852 -0.000) 11.789 15.735 ( 2.279 -20.146 -0.000) 20.274 15.992 ( 18.119 -9.864 -0.000) 20.630 18.083 ( -0.239 4.225 0.000) 4.232 18.130 ( -2.716 1.527 0.000) 3.116 18.499 ( -3.231 -0.626 0.000) 3.291 18.503 ( 3.629 2.388 -0.000) 4.344 18.843 ( -3.238 5.856 0.000) 6.692 18.922 ( 0.502 3.964 0.000) 3.996 19.049 ( 0.272 2.154 0.000) 2.171 19.110 ( -3.726 -2.889 0.000) 4.714 ======================= Grid point 223 (96/102) ======================= q-point: ( 0.31 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 2.095 -0.915 -0.000) 2.286 1.897 ( 11.878 -1.081 -0.000) 11.927 1.977 ( -2.693 12.282 0.000) 12.574 2.195 ( -10.347 1.772 0.000) 10.498 2.359 ( -11.704 -9.784 0.000) 15.255 2.503 ( -0.586 -3.713 -0.000) 3.759 2.894 ( -0.924 -0.583 0.000) 1.093 2.917 ( 5.593 7.813 -0.000) 9.608 3.012 ( 4.087 3.237 -0.000) 5.214 3.142 ( -4.010 -1.585 0.000) 4.312 3.219 ( -0.772 -5.468 -0.000) 5.522 3.410 ( 6.124 0.547 -0.000) 6.148 3.850 ( -13.906 -5.699 0.000) 15.028 4.002 ( -4.630 -0.490 0.000) 4.656 4.240 ( 2.465 -0.035 -0.000) 2.465 4.463 ( 10.172 18.353 0.000) 20.983 5.220 ( 4.102 -18.920 -0.000) 19.359 5.566 ( 19.830 -1.390 -0.000) 19.878 7.121 ( -18.362 1.379 0.000) 18.414 7.546 ( -1.280 16.374 0.000) 16.424 8.085 ( -11.138 -10.028 0.000) 14.987 8.122 ( -6.850 1.733 0.000) 7.066 8.690 ( 7.307 3.327 -0.000) 8.029 8.801 ( 11.014 -3.580 -0.000) 11.581 8.911 ( 5.233 -4.710 -0.000) 7.040 9.065 ( 5.604 -0.858 -0.000) 5.669 13.617 ( -10.570 6.016 0.000) 12.162 13.656 ( -7.620 7.197 0.000) 10.482 14.140 ( -10.218 -10.363 0.000) 14.553 14.417 ( 0.108 -4.520 -0.000) 4.522 14.975 ( 12.961 15.220 -0.000) 19.991 15.112 ( -5.403 1.462 0.000) 5.597 15.642 ( 15.699 -10.724 -0.000) 19.012 16.151 ( 17.495 -10.693 -0.000) 20.504 18.089 ( -3.353 0.283 0.000) 3.364 18.152 ( -0.292 2.689 0.000) 2.705 18.414 ( -4.454 -0.029 0.000) 4.454 18.573 ( 1.819 -0.529 -0.000) 1.895 18.856 ( -4.429 3.210 0.000) 5.470 18.949 ( -6.348 -2.047 0.000) 6.670 18.994 ( -0.658 2.210 0.000) 2.306 19.120 ( 1.753 2.891 0.000) 3.381 ======================= Grid point 238 (97/102) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 1.972 -4.744 -11.974) 13.030 1.503 ( -1.916 -8.653 -11.825) 14.778 2.365 ( 5.547 9.610 5.533) 12.399 2.435 ( -10.317 7.971 7.698) 15.140 2.565 ( 2.669 6.910 6.363) 9.765 2.600 ( 3.056 4.869 7.663) 9.580 2.801 ( -1.001 -0.639 -1.207) 1.694 2.914 ( 0.995 -6.476 2.403) 6.979 3.004 ( -0.404 -3.509 1.124) 3.706 3.104 ( -0.679 -3.295 -1.746) 3.791 3.313 ( 0.528 0.962 8.623) 8.692 3.374 ( -0.381 -1.223 4.378) 4.561 3.813 ( 0.161 5.967 -15.695) 16.792 3.933 ( -0.650 -2.821 -10.983) 11.358 4.158 ( 1.041 -4.746 -20.578) 21.144 4.688 ( -2.065 2.527 9.059) 9.629 4.775 ( 1.667 -4.555 14.651) 15.433 5.637 ( 0.004 -9.231 30.148) 31.529 7.296 ( 0.517 16.993 -20.185) 26.391 7.633 ( -1.691 0.927 -10.130) 10.312 7.842 ( 1.346 -8.776 -16.465) 18.706 8.332 ( -0.300 5.063 -6.487) 8.234 8.641 ( -3.182 3.500 7.793) 9.116 8.730 ( 7.090 0.565 7.328) 10.212 8.851 ( -4.977 -6.608 11.366) 14.058 9.006 ( 1.184 -7.977 9.434) 12.411 13.746 ( 7.454 12.231 -12.312) 18.887 13.808 ( -9.208 7.855 -10.333) 15.914 14.310 ( 5.137 0.727 1.215) 5.329 14.419 ( -3.981 -6.641 -2.177) 8.043 14.929 ( 5.181 2.951 -3.187) 6.761 15.097 ( -9.597 4.416 13.776) 17.360 15.423 ( 6.805 -15.566 9.468) 19.449 15.914 ( -1.809 -10.885 21.099) 23.810 18.136 ( -0.270 3.476 -2.028) 4.033 18.175 ( 0.154 0.052 -0.593) 0.615 18.383 ( 0.191 -1.306 -7.186) 7.306 18.572 ( -0.172 0.874 0.787) 1.188 18.891 ( -0.202 3.361 -3.917) 5.166 18.980 ( 0.554 0.109 -3.979) 4.018 19.022 ( -0.284 -2.742 -4.098) 4.939 19.210 ( -0.010 4.794 8.958) 10.160 ======================= Grid point 266 (98/102) ======================= q-point: ( 0.38 0.62 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 1.020 -2.923 -0.000) 3.096 1.851 ( -3.109 -13.327 -0.000) 13.685 2.107 ( -14.713 15.940 0.000) 21.692 2.234 ( 12.878 0.935 -0.000) 12.912 2.291 ( 7.783 12.064 0.000) 14.357 2.447 ( -2.750 -1.986 0.000) 3.392 2.880 ( -0.812 -1.817 -0.000) 1.990 2.994 ( 1.842 -5.409 -0.000) 5.714 3.079 ( -9.052 -0.166 0.000) 9.053 3.097 ( 3.046 3.638 -0.000) 4.745 3.198 ( 6.590 -1.048 -0.000) 6.673 3.393 ( -2.205 -5.683 -0.000) 6.096 3.797 ( 1.079 16.048 0.000) 16.084 4.002 ( 0.532 2.990 0.000) 3.036 4.230 ( -1.547 -3.125 -0.000) 3.487 4.737 ( -2.548 -9.525 -0.000) 9.860 4.946 ( 3.149 -5.571 -0.000) 6.400 5.550 ( -0.141 -20.863 -0.000) 20.864 7.149 ( 1.332 19.060 0.000) 19.106 7.693 ( -6.711 4.244 0.000) 7.940 7.982 ( 4.191 8.623 0.000) 9.587 8.181 ( 5.067 8.544 0.000) 9.934 8.681 ( -1.649 -2.833 -0.000) 3.279 8.696 ( -7.434 -9.985 0.000) 12.449 8.930 ( 4.698 -9.922 -0.000) 10.978 9.063 ( 0.412 -8.716 -0.000) 8.725 13.694 ( -0.058 11.971 0.000) 11.971 13.757 ( 1.365 9.502 0.000) 9.599 14.016 ( -0.062 10.407 0.000) 10.407 14.284 ( -5.152 8.348 0.000) 9.810 15.035 ( -10.893 -7.571 0.000) 13.265 15.276 ( 14.984 -14.010 -0.000) 20.514 15.668 ( 12.936 -12.763 -0.000) 18.172 15.915 ( -13.272 -18.219 0.000) 22.540 18.089 ( -0.258 3.806 0.000) 3.815 18.169 ( -0.948 0.946 0.000) 1.339 18.439 ( 2.603 3.744 -0.000) 4.560 18.550 ( -1.912 -0.929 0.000) 2.126 18.900 ( -2.719 6.311 0.000) 6.872 18.902 ( 1.638 4.316 0.000) 4.616 19.034 ( 1.450 1.072 -0.000) 1.803 19.149 ( -0.156 -2.537 -0.000) 2.542 ======================= Grid point 268 (99/102) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 1.825 -5.452 -0.000) 5.750 1.697 ( 8.201 -3.447 -0.000) 8.895 2.125 ( -10.856 12.356 0.000) 16.448 2.369 ( -7.527 3.761 0.000) 8.414 2.388 ( 3.347 -1.259 -0.000) 3.575 2.687 ( -9.764 -5.696 0.000) 11.304 2.749 ( 8.778 7.722 -0.000) 11.691 2.900 ( 0.375 -3.676 -0.000) 3.695 2.947 ( 0.441 2.226 0.000) 2.270 3.196 ( 5.085 -6.428 -0.000) 8.197 3.248 ( -4.809 -1.473 0.000) 5.030 3.296 ( 3.433 2.492 -0.000) 4.242 4.041 ( -2.207 0.148 0.000) 2.212 4.053 ( -0.471 -0.139 0.000) 0.491 4.316 ( 4.569 17.334 0.000) 17.926 4.320 ( -13.755 -4.701 0.000) 14.536 5.157 ( 2.260 -20.730 -0.000) 20.853 5.173 ( 20.343 -3.010 -0.000) 20.564 7.478 ( -17.820 2.080 0.000) 17.941 7.545 ( 1.052 17.843 0.000) 17.874 8.207 ( 0.457 4.666 0.000) 4.688 8.252 ( -5.253 -11.150 -0.000) 12.326 8.564 ( 4.245 8.644 0.000) 9.630 8.622 ( 4.815 -4.048 -0.000) 6.290 8.865 ( 0.300 -10.165 -0.000) 10.169 8.931 ( 7.975 -3.581 -0.000) 8.742 13.812 ( -8.006 9.573 0.000) 12.479 13.830 ( -10.313 7.704 0.000) 12.873 14.330 ( 6.803 6.772 -0.000) 9.600 14.331 ( -7.129 -5.472 0.000) 8.987 14.796 ( 2.668 8.820 0.000) 9.215 15.303 ( -11.334 -7.351 0.000) 13.509 15.338 ( 14.399 -15.050 -0.000) 20.829 15.789 ( 19.232 -11.229 -0.000) 22.270 18.149 ( -2.620 0.542 0.000) 2.675 18.155 ( -0.021 2.823 0.000) 2.823 18.487 ( -2.944 -0.424 0.000) 2.975 18.532 ( 2.297 0.615 -0.000) 2.378 18.935 ( -3.689 3.435 0.000) 5.041 18.994 ( 0.244 3.254 0.000) 3.263 19.057 ( -4.067 -2.600 0.000) 4.827 19.089 ( 1.572 1.758 -0.000) 2.358 ======================= Grid point 285 (100/102) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 0.000 0.000 -12.422) 12.422 1.415 ( 0.000 0.000 -12.422) 12.422 2.481 ( -0.000 -0.000 11.501) 11.501 2.481 ( -0.000 -0.000 11.501) 11.501 2.679 ( 0.000 0.000 -2.785) 2.785 2.735 ( -0.000 -0.000 1.216) 1.216 2.771 ( -0.000 -0.000 4.075) 4.075 2.771 ( -0.000 -0.000 4.075) 4.075 2.958 ( -0.000 -0.000 1.934) 1.934 3.058 ( -0.000 -0.000 0.457) 0.457 3.328 ( -0.000 -0.000 7.197) 7.197 3.370 ( -0.000 -0.000 3.990) 3.990 3.903 ( 0.000 0.000 -11.339) 11.339 3.903 ( 0.000 0.000 -11.339) 11.339 4.071 ( 0.000 0.000 -37.164) 37.164 4.729 ( -0.000 -0.000 15.545) 15.545 4.729 ( -0.000 -0.000 15.545) 15.545 5.539 ( -0.000 -0.000 34.215) 34.215 7.577 ( 0.000 0.000 -30.712) 30.712 7.640 ( 0.000 0.000 -10.246) 10.246 7.640 ( 0.000 0.000 -10.246) 10.246 8.385 ( 0.000 0.000 -10.872) 10.872 8.721 ( -0.000 -0.000 22.997) 22.997 8.747 ( -0.000 -0.000 4.512) 4.512 8.747 ( -0.000 -0.000 4.512) 4.512 8.908 ( -0.000 -0.000 11.945) 11.945 13.900 ( 0.000 0.000 -11.346) 11.346 13.900 ( 0.000 0.000 -11.346) 11.346 14.289 ( 0.000 0.000 -2.470) 2.470 14.317 ( 0.000 0.000 -11.871) 11.871 15.080 ( 0.000 0.000 -1.659) 1.659 15.159 ( -0.000 -0.000 17.198) 17.198 15.159 ( -0.000 -0.000 17.198) 17.198 15.795 ( -0.000 -0.000 22.987) 22.987 18.175 ( 0.000 0.000 -0.808) 0.808 18.175 ( 0.000 0.000 -0.808) 0.808 18.363 ( 0.000 0.000 -9.080) 9.080 18.582 ( -0.000 -0.000 1.096) 1.096 18.940 ( 0.000 0.000 -4.838) 4.838 18.980 ( 0.000 0.000 -4.348) 4.348 18.980 ( 0.000 0.000 -4.348) 4.348 19.259 ( -0.000 -0.000 10.319) 10.319 ======================= Grid point 316 (101/102) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 1.708 -4.011 -0.000) 4.360 1.637 ( -1.993 -8.186 -0.000) 8.426 2.297 ( 6.081 4.344 -0.000) 7.473 2.320 ( -7.171 4.160 0.000) 8.290 2.512 ( -8.525 9.993 0.000) 13.135 2.525 ( 10.971 11.407 -0.000) 15.827 2.833 ( -3.605 -3.260 0.000) 4.861 2.872 ( 3.083 -6.456 -0.000) 7.154 3.042 ( -8.659 -4.076 0.000) 9.570 3.052 ( 7.884 -5.324 -0.000) 9.513 3.258 ( 1.608 3.908 0.000) 4.226 3.309 ( -1.280 -1.994 -0.000) 2.370 4.042 ( -0.050 1.128 0.000) 1.129 4.042 ( 0.595 3.986 0.000) 4.030 4.278 ( -0.125 12.818 0.000) 12.819 4.590 ( -1.650 -5.296 -0.000) 5.547 4.859 ( 1.760 -3.300 -0.000) 3.740 5.138 ( -0.429 -21.187 -0.000) 21.191 7.516 ( 1.805 17.976 0.000) 18.067 7.740 ( -3.985 0.976 0.000) 4.103 8.111 ( 2.534 4.550 0.000) 5.208 8.273 ( 2.097 -3.143 -0.000) 3.778 8.556 ( -2.534 0.053 0.000) 2.535 8.658 ( -5.073 0.174 0.000) 5.076 8.771 ( 6.871 -6.227 -0.000) 9.273 8.881 ( -1.730 -9.939 -0.000) 10.088 13.919 ( -0.733 10.369 0.000) 10.394 13.938 ( 1.197 8.499 0.000) 8.583 14.239 ( -0.126 11.017 0.000) 11.018 14.376 ( -0.146 0.683 0.000) 0.698 14.951 ( -16.284 -0.767 0.000) 16.302 15.040 ( 14.646 -9.063 -0.000) 17.223 15.449 ( 14.154 -9.358 -0.000) 16.968 15.556 ( -12.732 -17.502 0.000) 21.643 18.154 ( 0.087 2.723 0.000) 2.725 18.180 ( -0.302 0.292 0.000) 0.420 18.494 ( 1.310 1.907 0.000) 2.314 18.527 ( -1.165 -1.227 0.000) 1.692 18.979 ( 1.364 3.503 0.000) 3.759 18.998 ( -2.836 3.217 0.000) 4.289 19.053 ( 2.153 1.229 -0.000) 2.479 19.103 ( -0.659 -2.177 -0.000) 2.274 ======================= Grid point 364 (102/102) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 0.000 -0.000 0.000) 0.000 1.554 ( -0.000 0.000 0.000) 0.000 2.347 ( -0.000 0.000 0.000) 0.000 2.347 ( -0.000 0.000 0.000) 0.000 2.716 ( -0.000 0.000 0.000) 0.000 2.716 ( -0.000 0.000 0.000) 0.000 2.732 ( -0.000 0.000 0.000) 0.000 2.732 ( -0.000 0.000 0.000) 0.000 2.983 ( -0.000 0.000 0.000) 0.000 2.983 ( -0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 4.051 ( -0.000 0.000 0.000) 0.000 4.051 ( -0.000 0.000 0.000) 0.000 4.538 ( -0.000 0.000 0.000) 0.000 4.538 ( -0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.825 ( -0.000 0.000 0.000) 0.000 7.747 ( 0.000 -0.000 0.000) 0.000 7.747 ( 0.000 0.000 0.000) 0.000 8.156 ( 0.000 -0.000 0.000) 0.000 8.156 ( 0.000 0.000 0.000) 0.000 8.674 ( 0.000 -0.000 0.000) 0.000 8.674 ( 0.000 0.000 0.000) 0.000 8.698 ( 0.000 0.000 0.000) 0.000 8.698 ( 0.000 0.000 0.000) 0.000 14.037 ( 0.000 0.000 0.000) 0.000 14.037 ( -0.000 0.000 0.000) 0.000 14.359 ( 0.000 0.000 0.000) 0.000 14.359 ( -0.000 0.000 0.000) 0.000 14.962 ( 0.000 0.000 0.000) 0.000 14.962 ( -0.000 0.000 0.000) 0.000 15.345 ( 0.000 0.000 0.000) 0.000 15.345 ( -0.000 0.000 0.000) 0.000 18.183 ( 0.000 0.000 0.000) 0.000 18.183 ( 0.000 0.000 0.000) 0.000 18.512 ( 0.000 0.000 0.000) 0.000 18.512 ( 0.000 0.000 0.000) 0.000 19.024 ( 0.000 0.000 0.000) 0.000 19.024 ( 0.000 0.000 0.000) 0.000 19.072 ( 0.000 -0.000 0.000) 0.000 19.072 ( 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 3/26880 10.0 1668.357 1668.357 1378.794 0.000 -0.000 -0.000 3/26880 20.0 370.409 370.409 376.484 0.000 -0.000 -0.000 3/26880 30.0 169.611 169.611 173.912 0.000 -0.000 -0.000 3/26880 40.0 106.633 106.633 107.991 0.000 -0.000 -0.000 3/26880 50.0 76.507 76.507 77.181 0.000 -0.000 -0.000 3/26880 60.0 58.928 58.928 59.573 0.000 -0.000 -0.000 3/26880 70.0 47.535 47.535 48.273 0.000 -0.000 -0.000 3/26880 80.0 39.633 39.633 40.454 0.000 -0.000 -0.000 3/26880 90.0 33.877 33.877 34.744 0.000 -0.000 -0.000 3/26880 100.0 29.520 29.520 30.402 0.000 -0.000 -0.000 3/26880 110.0 26.121 26.121 26.996 0.000 -0.000 -0.000 3/26880 120.0 23.404 23.404 24.257 0.000 -0.000 -0.000 3/26880 130.0 21.188 21.188 22.011 0.000 -0.000 -0.000 3/26880 140.0 19.348 19.348 20.139 0.000 -0.000 -0.000 3/26880 150.0 17.799 17.799 18.556 0.000 -0.000 -0.000 3/26880 160.0 16.478 16.478 17.201 0.000 -0.000 -0.000 3/26880 170.0 15.340 15.340 16.031 0.000 -0.000 -0.000 3/26880 180.0 14.349 14.349 15.009 0.000 -0.000 -0.000 3/26880 190.0 13.479 13.479 14.110 0.000 -0.000 -0.000 3/26880 200.0 12.710 12.710 13.314 0.000 -0.000 -0.000 3/26880 210.0 12.025 12.025 12.604 0.000 -0.000 -0.000 3/26880 220.0 11.411 11.411 11.967 0.000 -0.000 -0.000 3/26880 230.0 10.858 10.858 11.392 0.000 -0.000 -0.000 3/26880 240.0 10.357 10.357 10.871 0.000 -0.000 -0.000 3/26880 250.0 9.901 9.901 10.396 0.000 -0.000 -0.000 3/26880 260.0 9.484 9.484 9.962 0.000 -0.000 -0.000 3/26880 270.0 9.102 9.102 9.563 0.000 -0.000 -0.000 3/26880 280.0 8.750 8.750 9.196 0.000 -0.000 -0.000 3/26880 290.0 8.425 8.425 8.857 0.000 -0.000 -0.000 3/26880 300.0 8.123 8.123 8.542 0.000 -0.000 -0.000 3/26880 310.0 7.843 7.843 8.249 0.000 -0.000 -0.000 3/26880 320.0 7.582 7.582 7.977 0.000 -0.000 -0.000 3/26880 330.0 7.339 7.339 7.722 0.000 -0.000 -0.000 3/26880 340.0 7.110 7.110 7.483 0.000 -0.000 -0.000 3/26880 350.0 6.896 6.896 7.259 0.000 -0.000 -0.000 3/26880 360.0 6.695 6.695 7.048 0.000 -0.000 -0.000 3/26880 370.0 6.505 6.505 6.849 0.000 -0.000 -0.000 3/26880 380.0 6.326 6.326 6.662 0.000 -0.000 -0.000 3/26880 390.0 6.156 6.156 6.484 0.000 -0.000 -0.000 3/26880 400.0 5.996 5.996 6.316 0.000 -0.000 -0.000 3/26880 410.0 5.844 5.844 6.157 0.000 -0.000 -0.000 3/26880 420.0 5.700 5.700 6.005 0.000 -0.000 -0.000 3/26880 430.0 5.562 5.562 5.861 0.000 -0.000 -0.000 3/26880 440.0 5.432 5.432 5.724 0.000 -0.000 -0.000 3/26880 450.0 5.307 5.307 5.593 0.000 -0.000 -0.000 3/26880 460.0 5.188 5.188 5.468 0.000 -0.000 -0.000 3/26880 470.0 5.074 5.074 5.349 0.000 -0.000 -0.000 3/26880 480.0 4.966 4.966 5.235 0.000 -0.000 -0.000 3/26880 490.0 4.861 4.861 5.126 0.000 -0.000 -0.000 3/26880 500.0 4.762 4.762 5.021 0.000 -0.000 -0.000 3/26880 510.0 4.666 4.666 4.920 0.000 -0.000 -0.000 3/26880 520.0 4.574 4.574 4.824 0.000 -0.000 -0.000 3/26880 530.0 4.486 4.486 4.731 0.000 -0.000 -0.000 3/26880 540.0 4.401 4.401 4.642 0.000 -0.000 -0.000 3/26880 550.0 4.319 4.319 4.556 0.000 -0.000 -0.000 3/26880 560.0 4.241 4.241 4.473 0.000 -0.000 -0.000 3/26880 570.0 4.165 4.165 4.393 0.000 -0.000 -0.000 3/26880 580.0 4.092 4.092 4.317 0.000 -0.000 -0.000 3/26880 590.0 4.021 4.021 4.242 0.000 -0.000 -0.000 3/26880 600.0 3.953 3.953 4.171 0.000 -0.000 -0.000 3/26880 610.0 3.887 3.887 4.101 0.000 -0.000 -0.000 3/26880 620.0 3.823 3.823 4.034 0.000 -0.000 -0.000 3/26880 630.0 3.761 3.761 3.969 0.000 -0.000 -0.000 3/26880 640.0 3.702 3.702 3.907 0.000 -0.000 -0.000 3/26880 650.0 3.644 3.644 3.846 0.000 -0.000 -0.000 3/26880 660.0 3.588 3.588 3.787 0.000 -0.000 -0.000 3/26880 670.0 3.534 3.534 3.730 0.000 -0.000 -0.000 3/26880 680.0 3.481 3.481 3.674 0.000 -0.000 -0.000 3/26880 690.0 3.430 3.430 3.620 0.000 -0.000 -0.000 3/26880 700.0 3.380 3.380 3.568 0.000 -0.000 -0.000 3/26880 710.0 3.332 3.332 3.518 0.000 -0.000 -0.000 3/26880 720.0 3.285 3.285 3.468 0.000 -0.000 -0.000 3/26880 730.0 3.240 3.240 3.420 0.000 -0.000 -0.000 3/26880 740.0 3.196 3.196 3.374 0.000 -0.000 -0.000 3/26880 750.0 3.153 3.153 3.328 0.000 -0.000 -0.000 3/26880 760.0 3.111 3.111 3.284 0.000 -0.000 -0.000 3/26880 770.0 3.070 3.070 3.241 0.000 -0.000 -0.000 3/26880 780.0 3.030 3.030 3.199 0.000 -0.000 -0.000 3/26880 790.0 2.991 2.991 3.159 0.000 -0.000 -0.000 3/26880 800.0 2.954 2.954 3.119 0.000 -0.000 -0.000 3/26880 810.0 2.917 2.917 3.080 0.000 -0.000 -0.000 3/26880 820.0 2.881 2.881 3.042 0.000 -0.000 -0.000 3/26880 830.0 2.846 2.846 3.005 0.000 -0.000 -0.000 3/26880 840.0 2.812 2.812 2.969 0.000 -0.000 -0.000 3/26880 850.0 2.779 2.779 2.934 0.000 -0.000 -0.000 3/26880 860.0 2.746 2.746 2.900 0.000 -0.000 -0.000 3/26880 870.0 2.714 2.714 2.866 0.000 -0.000 -0.000 3/26880 880.0 2.683 2.683 2.834 0.000 -0.000 -0.000 3/26880 890.0 2.653 2.653 2.802 0.000 -0.000 -0.000 3/26880 900.0 2.623 2.623 2.770 0.000 -0.000 -0.000 3/26880 910.0 2.594 2.594 2.740 0.000 -0.000 -0.000 3/26880 920.0 2.566 2.566 2.710 0.000 -0.000 -0.000 3/26880 930.0 2.538 2.538 2.681 0.000 -0.000 -0.000 3/26880 940.0 2.511 2.511 2.652 0.000 -0.000 -0.000 3/26880 950.0 2.484 2.484 2.624 0.000 -0.000 -0.000 3/26880 960.0 2.458 2.458 2.596 0.000 -0.000 -0.000 3/26880 970.0 2.433 2.433 2.570 0.000 -0.000 -0.000 3/26880 980.0 2.408 2.408 2.543 0.000 -0.000 -0.000 3/26880 990.0 2.383 2.383 2.518 0.000 -0.000 -0.000 3/26880 1000.0 2.359 2.359 2.492 0.000 -0.000 -0.000 3/26880 Thermal conductivity related properties were written into "kappa-m1880.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:19:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|