----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:52:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.253197090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.098576939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.174650489999999 Atomic positions (fractional): *1 Br 0.52430635032628 0.25000000000000 0.39411734914500 79.904 2 Br 0.47569364967372 0.75000000000000 0.60588265085500 79.904 3 Br 0.02430635032628 0.25000000000000 0.10588265085501 79.904 4 Br 0.97569364967372 0.75000000000000 0.89411734914500 79.904 *5 Br 0.66201692684193 0.25000000000000 0.99235145505539 79.904 6 Br 0.33798307315807 0.75000000000000 0.00764854494461 79.904 7 Br 0.16201692684193 0.25000000000000 0.50764854494461 79.904 8 Br 0.83798307315807 0.75000000000000 0.49235145505539 79.904 *9 Br 0.70736114949357 0.75000000000000 0.21529657959483 79.904 10 Br 0.29263885050643 0.25000000000000 0.78470342040517 79.904 11 Br 0.20736114949357 0.75000000000000 0.28470342040517 79.904 12 Br 0.79263885050643 0.25000000000000 0.71529657959483 79.904 *13 Cd 0.66801034140388 0.25000000000000 0.55659412208676 112.411 14 Cd 0.33198965859612 0.75000000000000 0.44340587791324 112.411 15 Cd 0.16801034140388 0.25000000000000 0.94340587791324 112.411 16 Cd 0.83198965859612 0.75000000000000 0.05659412208676 112.411 *17 Tl 0.93473330094774 0.25000000000000 0.32370276910657 204.383 18 Tl 0.06526669905226 0.75000000000000 0.67629723089343 204.383 19 Tl 0.43473330094774 0.25000000000000 0.17629723089343 204.383 20 Tl 0.56526669905226 0.75000000000000 0.82370276910657 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.253197090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.098576939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.174650489999999 Atomic positions (fractional): *1 Br 0.52430635032628 0.25000000000000 0.39411734914500 79.904 > 1 2 Br 0.47569364967372 0.75000000000000 0.60588265085500 79.904 > 2 3 Br 0.02430635032628 0.25000000000000 0.10588265085501 79.904 > 3 4 Br 0.97569364967372 0.75000000000000 0.89411734914500 79.904 > 4 *5 Br 0.66201692684193 0.25000000000000 0.99235145505539 79.904 > 5 6 Br 0.33798307315807 0.75000000000000 0.00764854494461 79.904 > 6 7 Br 0.16201692684193 0.25000000000000 0.50764854494461 79.904 > 7 8 Br 0.83798307315807 0.75000000000000 0.49235145505539 79.904 > 8 *9 Br 0.70736114949357 0.75000000000000 0.21529657959483 79.904 > 9 10 Br 0.29263885050643 0.25000000000000 0.78470342040517 79.904 > 10 11 Br 0.20736114949357 0.75000000000000 0.28470342040517 79.904 > 11 12 Br 0.79263885050643 0.25000000000000 0.71529657959483 79.904 > 12 *13 Cd 0.66801034140388 0.25000000000000 0.55659412208676 112.411 > 13 14 Cd 0.33198965859612 0.75000000000000 0.44340587791324 112.411 > 14 15 Cd 0.16801034140388 0.25000000000000 0.94340587791324 112.411 > 15 16 Cd 0.83198965859612 0.75000000000000 0.05659412208676 112.411 > 16 *17 Tl 0.93473330094774 0.25000000000000 0.32370276910657 204.383 > 17 18 Tl 0.06526669905226 0.75000000000000 0.67629723089343 204.383 > 18 19 Tl 0.43473330094774 0.25000000000000 0.17629723089343 204.383 > 19 20 Tl 0.56526669905226 0.75000000000000 0.82370276910657 204.383 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.506394180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.295730819999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.174650489999999 Atomic positions (fractional): *1 Br 0.26215317516314 0.08333333333333 0.39411734914500 79.904 > 1 2 Br 0.76215317516314 0.08333333333333 0.39411734914500 79.904 > 1 3 Br 0.26215317516314 0.41666666666667 0.39411734914500 79.904 > 1 4 Br 0.76215317516314 0.41666666666667 0.39411734914500 79.904 > 1 5 Br 0.26215317516314 0.75000000000000 0.39411734914500 79.904 > 1 6 Br 0.76215317516314 0.75000000000000 0.39411734914500 79.904 > 1 7 Br 0.23784682483686 0.25000000000000 0.60588265085500 79.904 > 2 8 Br 0.73784682483686 0.25000000000000 0.60588265085500 79.904 > 2 9 Br 0.23784682483686 0.58333333333333 0.60588265085500 79.904 > 2 10 Br 0.73784682483686 0.58333333333333 0.60588265085500 79.904 > 2 11 Br 0.23784682483686 0.91666666666667 0.60588265085500 79.904 > 2 12 Br 0.73784682483686 0.91666666666667 0.60588265085500 79.904 > 2 13 Br 0.01215317516314 0.08333333333333 0.10588265085501 79.904 > 3 14 Br 0.51215317516314 0.08333333333333 0.10588265085501 79.904 > 3 15 Br 0.01215317516314 0.41666666666667 0.10588265085501 79.904 > 3 16 Br 0.51215317516314 0.41666666666667 0.10588265085501 79.904 > 3 17 Br 0.01215317516314 0.75000000000000 0.10588265085501 79.904 > 3 18 Br 0.51215317516314 0.75000000000000 0.10588265085501 79.904 > 3 19 Br 0.48784682483686 0.25000000000000 0.89411734914500 79.904 > 4 20 Br 0.98784682483686 0.25000000000000 0.89411734914500 79.904 > 4 21 Br 0.48784682483686 0.58333333333333 0.89411734914500 79.904 > 4 22 Br 0.98784682483686 0.58333333333333 0.89411734914500 79.904 > 4 23 Br 0.48784682483686 0.91666666666667 0.89411734914500 79.904 > 4 24 Br 0.98784682483686 0.91666666666667 0.89411734914500 79.904 > 4 *25 Br 0.33100846342097 0.08333333333333 0.99235145505539 79.904 > 5 26 Br 0.83100846342097 0.08333333333333 0.99235145505539 79.904 > 5 27 Br 0.33100846342097 0.41666666666667 0.99235145505539 79.904 > 5 28 Br 0.83100846342097 0.41666666666667 0.99235145505539 79.904 > 5 29 Br 0.33100846342097 0.75000000000000 0.99235145505539 79.904 > 5 30 Br 0.83100846342097 0.75000000000000 0.99235145505539 79.904 > 5 31 Br 0.16899153657903 0.25000000000000 0.00764854494461 79.904 > 6 32 Br 0.66899153657903 0.25000000000000 0.00764854494461 79.904 > 6 33 Br 0.16899153657903 0.58333333333333 0.00764854494461 79.904 > 6 34 Br 0.66899153657903 0.58333333333333 0.00764854494461 79.904 > 6 35 Br 0.16899153657903 0.91666666666667 0.00764854494461 79.904 > 6 36 Br 0.66899153657903 0.91666666666667 0.00764854494461 79.904 > 6 37 Br 0.08100846342097 0.08333333333333 0.50764854494461 79.904 > 7 38 Br 0.58100846342097 0.08333333333333 0.50764854494461 79.904 > 7 39 Br 0.08100846342097 0.41666666666667 0.50764854494461 79.904 > 7 40 Br 0.58100846342097 0.41666666666667 0.50764854494461 79.904 > 7 41 Br 0.08100846342097 0.75000000000000 0.50764854494461 79.904 > 7 42 Br 0.58100846342097 0.75000000000000 0.50764854494461 79.904 > 7 43 Br 0.41899153657903 0.25000000000000 0.49235145505539 79.904 > 8 44 Br 0.91899153657903 0.25000000000000 0.49235145505539 79.904 > 8 45 Br 0.41899153657903 0.58333333333333 0.49235145505539 79.904 > 8 46 Br 0.91899153657903 0.58333333333333 0.49235145505539 79.904 > 8 47 Br 0.41899153657903 0.91666666666667 0.49235145505539 79.904 > 8 48 Br 0.91899153657903 0.91666666666667 0.49235145505539 79.904 > 8 *49 Br 0.35368057474678 0.25000000000000 0.21529657959483 79.904 > 9 50 Br 0.85368057474678 0.25000000000000 0.21529657959483 79.904 > 9 51 Br 0.35368057474678 0.58333333333333 0.21529657959483 79.904 > 9 52 Br 0.85368057474678 0.58333333333333 0.21529657959483 79.904 > 9 53 Br 0.35368057474678 0.91666666666667 0.21529657959483 79.904 > 9 54 Br 0.85368057474678 0.91666666666667 0.21529657959483 79.904 > 9 55 Br 0.14631942525322 0.08333333333333 0.78470342040517 79.904 > 10 56 Br 0.64631942525322 0.08333333333333 0.78470342040517 79.904 > 10 57 Br 0.14631942525322 0.41666666666667 0.78470342040517 79.904 > 10 58 Br 0.64631942525322 0.41666666666667 0.78470342040517 79.904 > 10 59 Br 0.14631942525322 0.75000000000000 0.78470342040517 79.904 > 10 60 Br 0.64631942525322 0.75000000000000 0.78470342040517 79.904 > 10 61 Br 0.10368057474678 0.25000000000000 0.28470342040517 79.904 > 11 62 Br 0.60368057474678 0.25000000000000 0.28470342040517 79.904 > 11 63 Br 0.10368057474678 0.58333333333333 0.28470342040517 79.904 > 11 64 Br 0.60368057474678 0.58333333333333 0.28470342040517 79.904 > 11 65 Br 0.10368057474678 0.91666666666667 0.28470342040517 79.904 > 11 66 Br 0.60368057474678 0.91666666666667 0.28470342040517 79.904 > 11 67 Br 0.39631942525322 0.08333333333333 0.71529657959483 79.904 > 12 68 Br 0.89631942525322 0.08333333333333 0.71529657959483 79.904 > 12 69 Br 0.39631942525322 0.41666666666667 0.71529657959483 79.904 > 12 70 Br 0.89631942525322 0.41666666666667 0.71529657959483 79.904 > 12 71 Br 0.39631942525322 0.75000000000000 0.71529657959483 79.904 > 12 72 Br 0.89631942525322 0.75000000000000 0.71529657959483 79.904 > 12 *73 Cd 0.33400517070194 0.08333333333333 0.55659412208676 112.411 > 13 74 Cd 0.83400517070194 0.08333333333333 0.55659412208676 112.411 > 13 75 Cd 0.33400517070194 0.41666666666667 0.55659412208676 112.411 > 13 76 Cd 0.83400517070194 0.41666666666667 0.55659412208676 112.411 > 13 77 Cd 0.33400517070194 0.75000000000000 0.55659412208676 112.411 > 13 78 Cd 0.83400517070194 0.75000000000000 0.55659412208676 112.411 > 13 79 Cd 0.16599482929806 0.25000000000000 0.44340587791324 112.411 > 14 80 Cd 0.66599482929806 0.25000000000000 0.44340587791324 112.411 > 14 81 Cd 0.16599482929806 0.58333333333333 0.44340587791324 112.411 > 14 82 Cd 0.66599482929806 0.58333333333333 0.44340587791324 112.411 > 14 83 Cd 0.16599482929806 0.91666666666667 0.44340587791324 112.411 > 14 84 Cd 0.66599482929806 0.91666666666667 0.44340587791324 112.411 > 14 85 Cd 0.08400517070194 0.08333333333333 0.94340587791324 112.411 > 15 86 Cd 0.58400517070194 0.08333333333333 0.94340587791324 112.411 > 15 87 Cd 0.08400517070194 0.41666666666667 0.94340587791324 112.411 > 15 88 Cd 0.58400517070194 0.41666666666667 0.94340587791324 112.411 > 15 89 Cd 0.08400517070194 0.75000000000000 0.94340587791324 112.411 > 15 90 Cd 0.58400517070194 0.75000000000000 0.94340587791324 112.411 > 15 91 Cd 0.41599482929806 0.25000000000000 0.05659412208676 112.411 > 16 92 Cd 0.91599482929806 0.25000000000000 0.05659412208676 112.411 > 16 93 Cd 0.41599482929806 0.58333333333333 0.05659412208676 112.411 > 16 94 Cd 0.91599482929806 0.58333333333333 0.05659412208676 112.411 > 16 95 Cd 0.41599482929806 0.91666666666667 0.05659412208676 112.411 > 16 96 Cd 0.91599482929806 0.91666666666667 0.05659412208676 112.411 > 16 *97 Tl 0.46736665047387 0.08333333333333 0.32370276910657 204.383 > 17 98 Tl 0.96736665047387 0.08333333333333 0.32370276910657 204.383 > 17 99 Tl 0.46736665047387 0.41666666666667 0.32370276910657 204.383 > 17 100 Tl 0.96736665047387 0.41666666666667 0.32370276910657 204.383 > 17 101 Tl 0.46736665047387 0.75000000000000 0.32370276910657 204.383 > 17 102 Tl 0.96736665047387 0.75000000000000 0.32370276910657 204.383 > 17 103 Tl 0.03263334952613 0.25000000000000 0.67629723089343 204.383 > 18 104 Tl 0.53263334952613 0.25000000000000 0.67629723089343 204.383 > 18 105 Tl 0.03263334952613 0.58333333333333 0.67629723089343 204.383 > 18 106 Tl 0.53263334952613 0.58333333333333 0.67629723089343 204.383 > 18 107 Tl 0.03263334952613 0.91666666666667 0.67629723089343 204.383 > 18 108 Tl 0.53263334952613 0.91666666666667 0.67629723089343 204.383 > 18 109 Tl 0.21736665047387 0.08333333333333 0.17629723089343 204.383 > 19 110 Tl 0.71736665047387 0.08333333333333 0.17629723089343 204.383 > 19 111 Tl 0.21736665047387 0.41666666666667 0.17629723089343 204.383 > 19 112 Tl 0.71736665047387 0.41666666666667 0.17629723089343 204.383 > 19 113 Tl 0.21736665047387 0.75000000000000 0.17629723089343 204.383 > 19 114 Tl 0.71736665047387 0.75000000000000 0.17629723089343 204.383 > 19 115 Tl 0.28263334952613 0.25000000000000 0.82370276910657 204.383 > 20 116 Tl 0.78263334952613 0.25000000000000 0.82370276910657 204.383 > 20 117 Tl 0.28263334952613 0.58333333333333 0.82370276910657 204.383 > 20 118 Tl 0.78263334952613 0.58333333333333 0.82370276910657 204.383 > 20 119 Tl 0.28263334952613 0.91666666666667 0.82370276910657 204.383 > 20 120 Tl 0.78263334952613 0.91666666666667 0.82370276910657 204.383 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1887953 0.0000000 0.0000000 0.0000000 5.2416400 0.0000000 0.0000000 0.0000000 5.1209921 -------------------------- Born effective charges -------------------------- 1 Br -1.4042993 0.0000000 -0.2698492 0.0000000 -1.3469979 0.0000000 -0.1516529 0.0000000 -1.5072431 2 Br -1.4042993 0.0000000 -0.2698492 0.0000000 -1.3469979 0.0000000 -0.1516529 0.0000000 -1.5072431 3 Br -1.4042993 0.0000000 0.2698492 0.0000000 -1.3469979 0.0000000 0.1516529 0.0000000 -1.5072431 4 Br -1.4042993 0.0000000 0.2698492 0.0000000 -1.3469979 0.0000000 0.1516529 0.0000000 -1.5072431 5 Br -1.3239393 0.0000000 -0.2888851 0.0000000 -1.8766105 0.0000000 -0.2589200 0.0000000 -1.5462305 6 Br -1.3239393 0.0000000 -0.2888851 0.0000000 -1.8766105 0.0000000 -0.2589200 0.0000000 -1.5462305 7 Br -1.3239393 0.0000000 0.2888851 0.0000000 -1.8766105 0.0000000 0.2589200 0.0000000 -1.5462305 8 Br -1.3239393 0.0000000 0.2888851 0.0000000 -1.8766105 0.0000000 0.2589200 0.0000000 -1.5462305 9 Br -1.9546445 0.0000000 -0.2702482 0.0000000 -1.4946484 0.0000000 -0.1930549 0.0000000 -1.5190848 10 Br -1.9546445 0.0000000 -0.2702482 0.0000000 -1.4946484 0.0000000 -0.1930549 0.0000000 -1.5190848 11 Br -1.9546445 0.0000000 0.2702482 0.0000000 -1.4946484 0.0000000 0.1930549 0.0000000 -1.5190848 12 Br -1.9546445 0.0000000 0.2702482 0.0000000 -1.4946484 0.0000000 0.1930549 0.0000000 -1.5190848 13 Cd 2.4612691 0.0000000 0.2448064 0.0000000 2.8670984 0.0000000 0.1062581 0.0000000 2.4158386 14 Cd 2.4612691 0.0000000 0.2448064 0.0000000 2.8670984 0.0000000 0.1062581 0.0000000 2.4158386 15 Cd 2.4612691 0.0000000 -0.2448064 0.0000000 2.8670984 0.0000000 -0.1062581 0.0000000 2.4158386 16 Cd 2.4612691 0.0000000 -0.2448064 0.0000000 2.8670984 0.0000000 -0.1062581 0.0000000 2.4158386 17 Tl 2.2216140 0.0000000 0.0779238 0.0000000 1.8511585 0.0000000 0.1852390 0.0000000 2.1567197 18 Tl 2.2216140 0.0000000 0.0779238 0.0000000 1.8511585 0.0000000 0.1852390 0.0000000 2.1567197 19 Tl 2.2216140 0.0000000 -0.0779238 0.0000000 1.8511585 0.0000000 -0.1852390 0.0000000 2.1567197 20 Tl 2.2216140 0.0000000 -0.0779238 0.0000000 1.8511585 0.0000000 -0.1852390 0.0000000 2.1567197 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 2.115 Solver_block: 200 / 320 - Time: 2.146 Solver_block: 300 / 320 - Time: 2.141 Solver_block: 320 / 320 - Time: 0.526 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.961 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:53:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:53:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.253197090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.098576939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.174650489999999 Atomic positions (fractional): 1 Br 0.52430635032628 0.25000000000000 0.39411734914500 79.904 2 Br 0.47569364967372 0.75000000000000 0.60588265085500 79.904 3 Br 0.02430635032628 0.25000000000000 0.10588265085501 79.904 4 Br 0.97569364967372 0.75000000000000 0.89411734914500 79.904 5 Br 0.66201692684193 0.25000000000000 0.99235145505539 79.904 6 Br 0.33798307315807 0.75000000000000 0.00764854494461 79.904 7 Br 0.16201692684193 0.25000000000000 0.50764854494461 79.904 8 Br 0.83798307315807 0.75000000000000 0.49235145505539 79.904 9 Br 0.70736114949357 0.75000000000000 0.21529657959483 79.904 10 Br 0.29263885050643 0.25000000000000 0.78470342040517 79.904 11 Br 0.20736114949357 0.75000000000000 0.28470342040517 79.904 12 Br 0.79263885050643 0.25000000000000 0.71529657959483 79.904 13 Cd 0.66801034140388 0.25000000000000 0.55659412208676 112.411 14 Cd 0.33198965859612 0.75000000000000 0.44340587791324 112.411 15 Cd 0.16801034140388 0.25000000000000 0.94340587791324 112.411 16 Cd 0.83198965859612 0.75000000000000 0.05659412208676 112.411 17 Tl 0.93473330094774 0.25000000000000 0.32370276910657 204.383 18 Tl 0.06526669905226 0.75000000000000 0.67629723089343 204.383 19 Tl 0.43473330094774 0.25000000000000 0.17629723089343 204.383 20 Tl 0.56526669905226 0.75000000000000 0.82370276910657 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.506394180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.295730819999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.174650489999999 Atomic positions (fractional): 1 Br 0.26215317516314 0.08333333333333 0.39411734914500 79.904 > 1 2 Br 0.76215317516314 0.08333333333333 0.39411734914500 79.904 > 1 3 Br 0.26215317516314 0.41666666666667 0.39411734914500 79.904 > 1 4 Br 0.76215317516314 0.41666666666667 0.39411734914500 79.904 > 1 5 Br 0.26215317516314 0.75000000000000 0.39411734914500 79.904 > 1 6 Br 0.76215317516314 0.75000000000000 0.39411734914500 79.904 > 1 7 Br 0.23784682483686 0.25000000000000 0.60588265085500 79.904 > 7 8 Br 0.73784682483686 0.25000000000000 0.60588265085500 79.904 > 7 9 Br 0.23784682483686 0.58333333333333 0.60588265085500 79.904 > 7 10 Br 0.73784682483686 0.58333333333333 0.60588265085500 79.904 > 7 11 Br 0.23784682483686 0.91666666666667 0.60588265085500 79.904 > 7 12 Br 0.73784682483686 0.91666666666667 0.60588265085500 79.904 > 7 13 Br 0.01215317516314 0.08333333333333 0.10588265085501 79.904 > 13 14 Br 0.51215317516314 0.08333333333333 0.10588265085501 79.904 > 13 15 Br 0.01215317516314 0.41666666666667 0.10588265085501 79.904 > 13 16 Br 0.51215317516314 0.41666666666667 0.10588265085501 79.904 > 13 17 Br 0.01215317516314 0.75000000000000 0.10588265085501 79.904 > 13 18 Br 0.51215317516314 0.75000000000000 0.10588265085501 79.904 > 13 19 Br 0.48784682483686 0.25000000000000 0.89411734914500 79.904 > 19 20 Br 0.98784682483686 0.25000000000000 0.89411734914500 79.904 > 19 21 Br 0.48784682483686 0.58333333333333 0.89411734914500 79.904 > 19 22 Br 0.98784682483686 0.58333333333333 0.89411734914500 79.904 > 19 23 Br 0.48784682483686 0.91666666666667 0.89411734914500 79.904 > 19 24 Br 0.98784682483686 0.91666666666667 0.89411734914500 79.904 > 19 25 Br 0.33100846342097 0.08333333333333 0.99235145505539 79.904 > 25 26 Br 0.83100846342097 0.08333333333333 0.99235145505539 79.904 > 25 27 Br 0.33100846342097 0.41666666666667 0.99235145505539 79.904 > 25 28 Br 0.83100846342097 0.41666666666667 0.99235145505539 79.904 > 25 29 Br 0.33100846342097 0.75000000000000 0.99235145505539 79.904 > 25 30 Br 0.83100846342097 0.75000000000000 0.99235145505539 79.904 > 25 31 Br 0.16899153657903 0.25000000000000 0.00764854494461 79.904 > 31 32 Br 0.66899153657903 0.25000000000000 0.00764854494461 79.904 > 31 33 Br 0.16899153657903 0.58333333333333 0.00764854494461 79.904 > 31 34 Br 0.66899153657903 0.58333333333333 0.00764854494461 79.904 > 31 35 Br 0.16899153657903 0.91666666666667 0.00764854494461 79.904 > 31 36 Br 0.66899153657903 0.91666666666667 0.00764854494461 79.904 > 31 37 Br 0.08100846342097 0.08333333333333 0.50764854494461 79.904 > 37 38 Br 0.58100846342097 0.08333333333333 0.50764854494461 79.904 > 37 39 Br 0.08100846342097 0.41666666666667 0.50764854494461 79.904 > 37 40 Br 0.58100846342097 0.41666666666667 0.50764854494461 79.904 > 37 41 Br 0.08100846342097 0.75000000000000 0.50764854494461 79.904 > 37 42 Br 0.58100846342097 0.75000000000000 0.50764854494461 79.904 > 37 43 Br 0.41899153657903 0.25000000000000 0.49235145505539 79.904 > 43 44 Br 0.91899153657903 0.25000000000000 0.49235145505539 79.904 > 43 45 Br 0.41899153657903 0.58333333333333 0.49235145505539 79.904 > 43 46 Br 0.91899153657903 0.58333333333333 0.49235145505539 79.904 > 43 47 Br 0.41899153657903 0.91666666666667 0.49235145505539 79.904 > 43 48 Br 0.91899153657903 0.91666666666667 0.49235145505539 79.904 > 43 49 Br 0.35368057474678 0.25000000000000 0.21529657959483 79.904 > 49 50 Br 0.85368057474678 0.25000000000000 0.21529657959483 79.904 > 49 51 Br 0.35368057474678 0.58333333333333 0.21529657959483 79.904 > 49 52 Br 0.85368057474678 0.58333333333333 0.21529657959483 79.904 > 49 53 Br 0.35368057474678 0.91666666666667 0.21529657959483 79.904 > 49 54 Br 0.85368057474678 0.91666666666667 0.21529657959483 79.904 > 49 55 Br 0.14631942525322 0.08333333333333 0.78470342040517 79.904 > 55 56 Br 0.64631942525322 0.08333333333333 0.78470342040517 79.904 > 55 57 Br 0.14631942525322 0.41666666666667 0.78470342040517 79.904 > 55 58 Br 0.64631942525322 0.41666666666667 0.78470342040517 79.904 > 55 59 Br 0.14631942525322 0.75000000000000 0.78470342040517 79.904 > 55 60 Br 0.64631942525322 0.75000000000000 0.78470342040517 79.904 > 55 61 Br 0.10368057474678 0.25000000000000 0.28470342040517 79.904 > 61 62 Br 0.60368057474678 0.25000000000000 0.28470342040517 79.904 > 61 63 Br 0.10368057474678 0.58333333333333 0.28470342040517 79.904 > 61 64 Br 0.60368057474678 0.58333333333333 0.28470342040517 79.904 > 61 65 Br 0.10368057474678 0.91666666666667 0.28470342040517 79.904 > 61 66 Br 0.60368057474678 0.91666666666667 0.28470342040517 79.904 > 61 67 Br 0.39631942525322 0.08333333333333 0.71529657959483 79.904 > 67 68 Br 0.89631942525322 0.08333333333333 0.71529657959483 79.904 > 67 69 Br 0.39631942525322 0.41666666666667 0.71529657959483 79.904 > 67 70 Br 0.89631942525322 0.41666666666667 0.71529657959483 79.904 > 67 71 Br 0.39631942525322 0.75000000000000 0.71529657959483 79.904 > 67 72 Br 0.89631942525322 0.75000000000000 0.71529657959483 79.904 > 67 73 Cd 0.33400517070194 0.08333333333333 0.55659412208676 112.411 > 73 74 Cd 0.83400517070194 0.08333333333333 0.55659412208676 112.411 > 73 75 Cd 0.33400517070194 0.41666666666667 0.55659412208676 112.411 > 73 76 Cd 0.83400517070194 0.41666666666667 0.55659412208676 112.411 > 73 77 Cd 0.33400517070194 0.75000000000000 0.55659412208676 112.411 > 73 78 Cd 0.83400517070194 0.75000000000000 0.55659412208676 112.411 > 73 79 Cd 0.16599482929806 0.25000000000000 0.44340587791324 112.411 > 79 80 Cd 0.66599482929806 0.25000000000000 0.44340587791324 112.411 > 79 81 Cd 0.16599482929806 0.58333333333333 0.44340587791324 112.411 > 79 82 Cd 0.66599482929806 0.58333333333333 0.44340587791324 112.411 > 79 83 Cd 0.16599482929806 0.91666666666667 0.44340587791324 112.411 > 79 84 Cd 0.66599482929806 0.91666666666667 0.44340587791324 112.411 > 79 85 Cd 0.08400517070194 0.08333333333333 0.94340587791324 112.411 > 85 86 Cd 0.58400517070194 0.08333333333333 0.94340587791324 112.411 > 85 87 Cd 0.08400517070194 0.41666666666667 0.94340587791324 112.411 > 85 88 Cd 0.58400517070194 0.41666666666667 0.94340587791324 112.411 > 85 89 Cd 0.08400517070194 0.75000000000000 0.94340587791324 112.411 > 85 90 Cd 0.58400517070194 0.75000000000000 0.94340587791324 112.411 > 85 91 Cd 0.41599482929806 0.25000000000000 0.05659412208676 112.411 > 91 92 Cd 0.91599482929806 0.25000000000000 0.05659412208676 112.411 > 91 93 Cd 0.41599482929806 0.58333333333333 0.05659412208676 112.411 > 91 94 Cd 0.91599482929806 0.58333333333333 0.05659412208676 112.411 > 91 95 Cd 0.41599482929806 0.91666666666667 0.05659412208676 112.411 > 91 96 Cd 0.91599482929806 0.91666666666667 0.05659412208676 112.411 > 91 97 Tl 0.46736665047387 0.08333333333333 0.32370276910657 204.383 > 97 98 Tl 0.96736665047387 0.08333333333333 0.32370276910657 204.383 > 97 99 Tl 0.46736665047387 0.41666666666667 0.32370276910657 204.383 > 97 100 Tl 0.96736665047387 0.41666666666667 0.32370276910657 204.383 > 97 101 Tl 0.46736665047387 0.75000000000000 0.32370276910657 204.383 > 97 102 Tl 0.96736665047387 0.75000000000000 0.32370276910657 204.383 > 97 103 Tl 0.03263334952613 0.25000000000000 0.67629723089343 204.383 > 103 104 Tl 0.53263334952613 0.25000000000000 0.67629723089343 204.383 > 103 105 Tl 0.03263334952613 0.58333333333333 0.67629723089343 204.383 > 103 106 Tl 0.53263334952613 0.58333333333333 0.67629723089343 204.383 > 103 107 Tl 0.03263334952613 0.91666666666667 0.67629723089343 204.383 > 103 108 Tl 0.53263334952613 0.91666666666667 0.67629723089343 204.383 > 103 109 Tl 0.21736665047387 0.08333333333333 0.17629723089343 204.383 > 109 110 Tl 0.71736665047387 0.08333333333333 0.17629723089343 204.383 > 109 111 Tl 0.21736665047387 0.41666666666667 0.17629723089343 204.383 > 109 112 Tl 0.71736665047387 0.41666666666667 0.17629723089343 204.383 > 109 113 Tl 0.21736665047387 0.75000000000000 0.17629723089343 204.383 > 109 114 Tl 0.71736665047387 0.75000000000000 0.17629723089343 204.383 > 109 115 Tl 0.28263334952613 0.25000000000000 0.82370276910657 204.383 > 115 116 Tl 0.78263334952613 0.25000000000000 0.82370276910657 204.383 > 115 117 Tl 0.28263334952613 0.58333333333333 0.82370276910657 204.383 > 115 118 Tl 0.78263334952613 0.58333333333333 0.82370276910657 204.383 > 115 119 Tl 0.28263334952613 0.91666666666667 0.82370276910657 204.383 > 115 120 Tl 0.78263334952613 0.91666666666667 0.82370276910657 204.383 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1887953 0.0000000 0.0000000 0.0000000 5.2416400 0.0000000 0.0000000 0.0000000 5.1209921 -------------------------- Born effective charges -------------------------- 1 Br -1.4042993 0.0000000 -0.2698492 0.0000000 -1.3469979 0.0000000 -0.1516529 0.0000000 -1.5072431 2 Br -1.4042993 0.0000000 -0.2698492 0.0000000 -1.3469979 0.0000000 -0.1516529 0.0000000 -1.5072431 3 Br -1.4042993 0.0000000 0.2698492 0.0000000 -1.3469979 0.0000000 0.1516529 0.0000000 -1.5072431 4 Br -1.4042993 0.0000000 0.2698492 0.0000000 -1.3469979 0.0000000 0.1516529 0.0000000 -1.5072431 5 Br -1.3239393 0.0000000 -0.2888851 0.0000000 -1.8766105 0.0000000 -0.2589200 0.0000000 -1.5462305 6 Br -1.3239393 0.0000000 -0.2888851 0.0000000 -1.8766105 0.0000000 -0.2589200 0.0000000 -1.5462305 7 Br -1.3239393 0.0000000 0.2888851 0.0000000 -1.8766105 0.0000000 0.2589200 0.0000000 -1.5462305 8 Br -1.3239393 0.0000000 0.2888851 0.0000000 -1.8766105 0.0000000 0.2589200 0.0000000 -1.5462305 9 Br -1.9546445 0.0000000 -0.2702482 0.0000000 -1.4946484 0.0000000 -0.1930549 0.0000000 -1.5190848 10 Br -1.9546445 0.0000000 -0.2702482 0.0000000 -1.4946484 0.0000000 -0.1930549 0.0000000 -1.5190848 11 Br -1.9546445 0.0000000 0.2702482 0.0000000 -1.4946484 0.0000000 0.1930549 0.0000000 -1.5190848 12 Br -1.9546445 0.0000000 0.2702482 0.0000000 -1.4946484 0.0000000 0.1930549 0.0000000 -1.5190848 13 Cd 2.4612691 0.0000000 0.2448064 0.0000000 2.8670984 0.0000000 0.1062581 0.0000000 2.4158386 14 Cd 2.4612691 0.0000000 0.2448064 0.0000000 2.8670984 0.0000000 0.1062581 0.0000000 2.4158386 15 Cd 2.4612691 0.0000000 -0.2448064 0.0000000 2.8670984 0.0000000 -0.1062581 0.0000000 2.4158386 16 Cd 2.4612691 0.0000000 -0.2448064 0.0000000 2.8670984 0.0000000 -0.1062581 0.0000000 2.4158386 17 Tl 2.2216140 0.0000000 0.0779238 0.0000000 1.8511585 0.0000000 0.1852390 0.0000000 2.1567197 18 Tl 2.2216140 0.0000000 0.0779238 0.0000000 1.8511585 0.0000000 0.1852390 0.0000000 2.1567197 19 Tl 2.2216140 0.0000000 -0.0779238 0.0000000 1.8511585 0.0000000 -0.1852390 0.0000000 2.1567197 20 Tl 2.2216140 0.0000000 -0.0779238 0.0000000 1.8511585 0.0000000 -0.1852390 0.0000000 2.1567197 ---------------------------------------------------------------------------- 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[ 25, 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[ 49, 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[ 73, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:53:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:53:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.253197090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.098576939999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.174650489999999 Atomic positions (fractional): 1 Br 0.52430635032628 0.25000000000000 0.39411734914500 79.904 2 Br 0.47569364967372 0.75000000000000 0.60588265085500 79.904 3 Br 0.02430635032628 0.25000000000000 0.10588265085501 79.904 4 Br 0.97569364967372 0.75000000000000 0.89411734914500 79.904 5 Br 0.66201692684193 0.25000000000000 0.99235145505539 79.904 6 Br 0.33798307315807 0.75000000000000 0.00764854494461 79.904 7 Br 0.16201692684193 0.25000000000000 0.50764854494461 79.904 8 Br 0.83798307315807 0.75000000000000 0.49235145505539 79.904 9 Br 0.70736114949357 0.75000000000000 0.21529657959483 79.904 10 Br 0.29263885050643 0.25000000000000 0.78470342040517 79.904 11 Br 0.20736114949357 0.75000000000000 0.28470342040517 79.904 12 Br 0.79263885050643 0.25000000000000 0.71529657959483 79.904 13 Cd 0.66801034140388 0.25000000000000 0.55659412208676 112.411 14 Cd 0.33198965859612 0.75000000000000 0.44340587791324 112.411 15 Cd 0.16801034140388 0.25000000000000 0.94340587791324 112.411 16 Cd 0.83198965859612 0.75000000000000 0.05659412208676 112.411 17 Tl 0.93473330094774 0.25000000000000 0.32370276910657 204.383 18 Tl 0.06526669905226 0.75000000000000 0.67629723089343 204.383 19 Tl 0.43473330094774 0.25000000000000 0.17629723089343 204.383 20 Tl 0.56526669905226 0.75000000000000 0.82370276910657 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.506394180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.295730819999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.174650489999999 Atomic positions (fractional): 1 Br 0.26215317516314 0.08333333333333 0.39411734914500 79.904 > 1 2 Br 0.76215317516314 0.08333333333333 0.39411734914500 79.904 > 1 3 Br 0.26215317516314 0.41666666666667 0.39411734914500 79.904 > 1 4 Br 0.76215317516314 0.41666666666667 0.39411734914500 79.904 > 1 5 Br 0.26215317516314 0.75000000000000 0.39411734914500 79.904 > 1 6 Br 0.76215317516314 0.75000000000000 0.39411734914500 79.904 > 1 7 Br 0.23784682483686 0.25000000000000 0.60588265085500 79.904 > 7 8 Br 0.73784682483686 0.25000000000000 0.60588265085500 79.904 > 7 9 Br 0.23784682483686 0.58333333333333 0.60588265085500 79.904 > 7 10 Br 0.73784682483686 0.58333333333333 0.60588265085500 79.904 > 7 11 Br 0.23784682483686 0.91666666666667 0.60588265085500 79.904 > 7 12 Br 0.73784682483686 0.91666666666667 0.60588265085500 79.904 > 7 13 Br 0.01215317516314 0.08333333333333 0.10588265085501 79.904 > 13 14 Br 0.51215317516314 0.08333333333333 0.10588265085501 79.904 > 13 15 Br 0.01215317516314 0.41666666666667 0.10588265085501 79.904 > 13 16 Br 0.51215317516314 0.41666666666667 0.10588265085501 79.904 > 13 17 Br 0.01215317516314 0.75000000000000 0.10588265085501 79.904 > 13 18 Br 0.51215317516314 0.75000000000000 0.10588265085501 79.904 > 13 19 Br 0.48784682483686 0.25000000000000 0.89411734914500 79.904 > 19 20 Br 0.98784682483686 0.25000000000000 0.89411734914500 79.904 > 19 21 Br 0.48784682483686 0.58333333333333 0.89411734914500 79.904 > 19 22 Br 0.98784682483686 0.58333333333333 0.89411734914500 79.904 > 19 23 Br 0.48784682483686 0.91666666666667 0.89411734914500 79.904 > 19 24 Br 0.98784682483686 0.91666666666667 0.89411734914500 79.904 > 19 25 Br 0.33100846342097 0.08333333333333 0.99235145505539 79.904 > 25 26 Br 0.83100846342097 0.08333333333333 0.99235145505539 79.904 > 25 27 Br 0.33100846342097 0.41666666666667 0.99235145505539 79.904 > 25 28 Br 0.83100846342097 0.41666666666667 0.99235145505539 79.904 > 25 29 Br 0.33100846342097 0.75000000000000 0.99235145505539 79.904 > 25 30 Br 0.83100846342097 0.75000000000000 0.99235145505539 79.904 > 25 31 Br 0.16899153657903 0.25000000000000 0.00764854494461 79.904 > 31 32 Br 0.66899153657903 0.25000000000000 0.00764854494461 79.904 > 31 33 Br 0.16899153657903 0.58333333333333 0.00764854494461 79.904 > 31 34 Br 0.66899153657903 0.58333333333333 0.00764854494461 79.904 > 31 35 Br 0.16899153657903 0.91666666666667 0.00764854494461 79.904 > 31 36 Br 0.66899153657903 0.91666666666667 0.00764854494461 79.904 > 31 37 Br 0.08100846342097 0.08333333333333 0.50764854494461 79.904 > 37 38 Br 0.58100846342097 0.08333333333333 0.50764854494461 79.904 > 37 39 Br 0.08100846342097 0.41666666666667 0.50764854494461 79.904 > 37 40 Br 0.58100846342097 0.41666666666667 0.50764854494461 79.904 > 37 41 Br 0.08100846342097 0.75000000000000 0.50764854494461 79.904 > 37 42 Br 0.58100846342097 0.75000000000000 0.50764854494461 79.904 > 37 43 Br 0.41899153657903 0.25000000000000 0.49235145505539 79.904 > 43 44 Br 0.91899153657903 0.25000000000000 0.49235145505539 79.904 > 43 45 Br 0.41899153657903 0.58333333333333 0.49235145505539 79.904 > 43 46 Br 0.91899153657903 0.58333333333333 0.49235145505539 79.904 > 43 47 Br 0.41899153657903 0.91666666666667 0.49235145505539 79.904 > 43 48 Br 0.91899153657903 0.91666666666667 0.49235145505539 79.904 > 43 49 Br 0.35368057474678 0.25000000000000 0.21529657959483 79.904 > 49 50 Br 0.85368057474678 0.25000000000000 0.21529657959483 79.904 > 49 51 Br 0.35368057474678 0.58333333333333 0.21529657959483 79.904 > 49 52 Br 0.85368057474678 0.58333333333333 0.21529657959483 79.904 > 49 53 Br 0.35368057474678 0.91666666666667 0.21529657959483 79.904 > 49 54 Br 0.85368057474678 0.91666666666667 0.21529657959483 79.904 > 49 55 Br 0.14631942525322 0.08333333333333 0.78470342040517 79.904 > 55 56 Br 0.64631942525322 0.08333333333333 0.78470342040517 79.904 > 55 57 Br 0.14631942525322 0.41666666666667 0.78470342040517 79.904 > 55 58 Br 0.64631942525322 0.41666666666667 0.78470342040517 79.904 > 55 59 Br 0.14631942525322 0.75000000000000 0.78470342040517 79.904 > 55 60 Br 0.64631942525322 0.75000000000000 0.78470342040517 79.904 > 55 61 Br 0.10368057474678 0.25000000000000 0.28470342040517 79.904 > 61 62 Br 0.60368057474678 0.25000000000000 0.28470342040517 79.904 > 61 63 Br 0.10368057474678 0.58333333333333 0.28470342040517 79.904 > 61 64 Br 0.60368057474678 0.58333333333333 0.28470342040517 79.904 > 61 65 Br 0.10368057474678 0.91666666666667 0.28470342040517 79.904 > 61 66 Br 0.60368057474678 0.91666666666667 0.28470342040517 79.904 > 61 67 Br 0.39631942525322 0.08333333333333 0.71529657959483 79.904 > 67 68 Br 0.89631942525322 0.08333333333333 0.71529657959483 79.904 > 67 69 Br 0.39631942525322 0.41666666666667 0.71529657959483 79.904 > 67 70 Br 0.89631942525322 0.41666666666667 0.71529657959483 79.904 > 67 71 Br 0.39631942525322 0.75000000000000 0.71529657959483 79.904 > 67 72 Br 0.89631942525322 0.75000000000000 0.71529657959483 79.904 > 67 73 Cd 0.33400517070194 0.08333333333333 0.55659412208676 112.411 > 73 74 Cd 0.83400517070194 0.08333333333333 0.55659412208676 112.411 > 73 75 Cd 0.33400517070194 0.41666666666667 0.55659412208676 112.411 > 73 76 Cd 0.83400517070194 0.41666666666667 0.55659412208676 112.411 > 73 77 Cd 0.33400517070194 0.75000000000000 0.55659412208676 112.411 > 73 78 Cd 0.83400517070194 0.75000000000000 0.55659412208676 112.411 > 73 79 Cd 0.16599482929806 0.25000000000000 0.44340587791324 112.411 > 79 80 Cd 0.66599482929806 0.25000000000000 0.44340587791324 112.411 > 79 81 Cd 0.16599482929806 0.58333333333333 0.44340587791324 112.411 > 79 82 Cd 0.66599482929806 0.58333333333333 0.44340587791324 112.411 > 79 83 Cd 0.16599482929806 0.91666666666667 0.44340587791324 112.411 > 79 84 Cd 0.66599482929806 0.91666666666667 0.44340587791324 112.411 > 79 85 Cd 0.08400517070194 0.08333333333333 0.94340587791324 112.411 > 85 86 Cd 0.58400517070194 0.08333333333333 0.94340587791324 112.411 > 85 87 Cd 0.08400517070194 0.41666666666667 0.94340587791324 112.411 > 85 88 Cd 0.58400517070194 0.41666666666667 0.94340587791324 112.411 > 85 89 Cd 0.08400517070194 0.75000000000000 0.94340587791324 112.411 > 85 90 Cd 0.58400517070194 0.75000000000000 0.94340587791324 112.411 > 85 91 Cd 0.41599482929806 0.25000000000000 0.05659412208676 112.411 > 91 92 Cd 0.91599482929806 0.25000000000000 0.05659412208676 112.411 > 91 93 Cd 0.41599482929806 0.58333333333333 0.05659412208676 112.411 > 91 94 Cd 0.91599482929806 0.58333333333333 0.05659412208676 112.411 > 91 95 Cd 0.41599482929806 0.91666666666667 0.05659412208676 112.411 > 91 96 Cd 0.91599482929806 0.91666666666667 0.05659412208676 112.411 > 91 97 Tl 0.46736665047387 0.08333333333333 0.32370276910657 204.383 > 97 98 Tl 0.96736665047387 0.08333333333333 0.32370276910657 204.383 > 97 99 Tl 0.46736665047387 0.41666666666667 0.32370276910657 204.383 > 97 100 Tl 0.96736665047387 0.41666666666667 0.32370276910657 204.383 > 97 101 Tl 0.46736665047387 0.75000000000000 0.32370276910657 204.383 > 97 102 Tl 0.96736665047387 0.75000000000000 0.32370276910657 204.383 > 97 103 Tl 0.03263334952613 0.25000000000000 0.67629723089343 204.383 > 103 104 Tl 0.53263334952613 0.25000000000000 0.67629723089343 204.383 > 103 105 Tl 0.03263334952613 0.58333333333333 0.67629723089343 204.383 > 103 106 Tl 0.53263334952613 0.58333333333333 0.67629723089343 204.383 > 103 107 Tl 0.03263334952613 0.91666666666667 0.67629723089343 204.383 > 103 108 Tl 0.53263334952613 0.91666666666667 0.67629723089343 204.383 > 103 109 Tl 0.21736665047387 0.08333333333333 0.17629723089343 204.383 > 109 110 Tl 0.71736665047387 0.08333333333333 0.17629723089343 204.383 > 109 111 Tl 0.21736665047387 0.41666666666667 0.17629723089343 204.383 > 109 112 Tl 0.71736665047387 0.41666666666667 0.17629723089343 204.383 > 109 113 Tl 0.21736665047387 0.75000000000000 0.17629723089343 204.383 > 109 114 Tl 0.71736665047387 0.75000000000000 0.17629723089343 204.383 > 109 115 Tl 0.28263334952613 0.25000000000000 0.82370276910657 204.383 > 115 116 Tl 0.78263334952613 0.25000000000000 0.82370276910657 204.383 > 115 117 Tl 0.28263334952613 0.58333333333333 0.82370276910657 204.383 > 115 118 Tl 0.78263334952613 0.58333333333333 0.82370276910657 204.383 > 115 119 Tl 0.28263334952613 0.91666666666667 0.82370276910657 204.383 > 115 120 Tl 0.78263334952613 0.91666666666667 0.82370276910657 204.383 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1887953 0.0000000 0.0000000 0.0000000 5.2416400 0.0000000 0.0000000 0.0000000 5.1209921 -------------------------- Born effective charges -------------------------- 1 Br -1.4042993 0.0000000 -0.2698492 0.0000000 -1.3469979 0.0000000 -0.1516529 0.0000000 -1.5072431 2 Br -1.4042993 0.0000000 -0.2698492 0.0000000 -1.3469979 0.0000000 -0.1516529 0.0000000 -1.5072431 3 Br -1.4042993 0.0000000 0.2698492 0.0000000 -1.3469979 0.0000000 0.1516529 0.0000000 -1.5072431 4 Br -1.4042993 0.0000000 0.2698492 0.0000000 -1.3469979 0.0000000 0.1516529 0.0000000 -1.5072431 5 Br -1.3239393 0.0000000 -0.2888851 0.0000000 -1.8766105 0.0000000 -0.2589200 0.0000000 -1.5462305 6 Br -1.3239393 0.0000000 -0.2888851 0.0000000 -1.8766105 0.0000000 -0.2589200 0.0000000 -1.5462305 7 Br -1.3239393 0.0000000 0.2888851 0.0000000 -1.8766105 0.0000000 0.2589200 0.0000000 -1.5462305 8 Br -1.3239393 0.0000000 0.2888851 0.0000000 -1.8766105 0.0000000 0.2589200 0.0000000 -1.5462305 9 Br -1.9546445 0.0000000 -0.2702482 0.0000000 -1.4946484 0.0000000 -0.1930549 0.0000000 -1.5190848 10 Br -1.9546445 0.0000000 -0.2702482 0.0000000 -1.4946484 0.0000000 -0.1930549 0.0000000 -1.5190848 11 Br -1.9546445 0.0000000 0.2702482 0.0000000 -1.4946484 0.0000000 0.1930549 0.0000000 -1.5190848 12 Br -1.9546445 0.0000000 0.2702482 0.0000000 -1.4946484 0.0000000 0.1930549 0.0000000 -1.5190848 13 Cd 2.4612691 0.0000000 0.2448064 0.0000000 2.8670984 0.0000000 0.1062581 0.0000000 2.4158386 14 Cd 2.4612691 0.0000000 0.2448064 0.0000000 2.8670984 0.0000000 0.1062581 0.0000000 2.4158386 15 Cd 2.4612691 0.0000000 -0.2448064 0.0000000 2.8670984 0.0000000 -0.1062581 0.0000000 2.4158386 16 Cd 2.4612691 0.0000000 -0.2448064 0.0000000 2.8670984 0.0000000 -0.1062581 0.0000000 2.4158386 17 Tl 2.2216140 0.0000000 0.0779238 0.0000000 1.8511585 0.0000000 0.1852390 0.0000000 2.1567197 18 Tl 2.2216140 0.0000000 0.0779238 0.0000000 1.8511585 0.0000000 0.1852390 0.0000000 2.1567197 19 Tl 2.2216140 0.0000000 -0.0779238 0.0000000 1.8511585 0.0000000 -0.1852390 0.0000000 2.1567197 20 Tl 2.2216140 0.0000000 -0.0779238 0.0000000 1.8511585 0.0000000 -0.1852390 0.0000000 2.1567197 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 ... [ 5 12 3 ] 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: 0.50, Number of G-points: 275, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.575 ( 0.000 0.000 0.000) 0.000 0.689 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.756 ( 0.000 0.000 0.000) 0.000 0.913 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 5.061 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 11.028 0.000 0.000) 11.028 0.342 ( 15.129 0.000 0.000) 15.129 0.434 ( 18.147 0.000 0.000) 18.147 0.593 ( 0.653 0.000 0.000) 0.653 0.721 ( 2.710 0.000 0.000) 2.710 0.753 ( -0.330 0.000 0.000) 0.330 0.787 ( 3.755 0.000 0.000) 3.755 0.898 ( 0.752 0.000 0.000) 0.752 0.915 ( -2.023 0.000 0.000) 2.023 0.962 ( -2.987 0.000 0.000) 2.987 0.993 ( 1.131 0.000 0.000) 1.131 0.996 ( -2.826 0.000 0.000) 2.826 0.999 ( -1.382 0.000 0.000) 1.382 1.240 ( 3.898 0.000 0.000) 3.898 1.304 ( -0.414 0.000 0.000) 0.414 1.342 ( -1.560 0.000 0.000) 1.560 1.390 ( -2.665 0.000 0.000) 2.665 1.399 ( 1.378 0.000 0.000) 1.378 1.403 ( -3.353 0.000 0.000) 3.353 1.413 ( -0.366 0.000 0.000) 0.366 1.459 ( 0.559 0.000 0.000) 0.559 1.555 ( 3.576 0.000 0.000) 3.576 1.891 ( -8.215 0.000 0.000) 8.215 1.898 ( 2.680 0.000 0.000) 2.680 1.913 ( 1.354 0.000 0.000) 1.354 1.922 ( 1.513 0.000 0.000) 1.513 2.022 ( -7.349 0.000 0.000) 7.349 2.028 ( -1.506 0.000 0.000) 1.506 2.058 ( -0.883 0.000 0.000) 0.883 2.110 ( 2.106 0.000 0.000) 2.106 2.153 ( -0.856 0.000 0.000) 0.856 2.175 ( -1.151 0.000 0.000) 1.151 2.335 ( 4.665 0.000 0.000) 4.665 2.350 ( -1.770 0.000 0.000) 1.770 2.370 ( -1.497 0.000 0.000) 1.497 2.518 ( -0.545 0.000 0.000) 0.545 2.540 ( -0.313 0.000 0.000) 0.313 2.593 ( -1.465 0.000 0.000) 1.465 2.716 ( -1.483 0.000 0.000) 1.483 2.726 ( -0.266 0.000 0.000) 0.266 3.019 ( 2.191 0.000 0.000) 2.191 3.189 ( 6.244 0.000 0.000) 6.244 3.361 ( -5.380 0.000 0.000) 5.380 3.377 ( 1.009 0.000 0.000) 1.009 3.527 ( 4.630 0.000 0.000) 4.630 3.537 ( 4.199 0.000 0.000) 4.199 3.845 ( -2.460 0.000 0.000) 2.460 3.855 ( -2.582 0.000 0.000) 2.582 3.942 ( -2.093 0.000 0.000) 2.093 4.099 ( -2.356 0.000 0.000) 2.356 4.135 ( 1.523 0.000 0.000) 1.523 4.169 ( 2.443 0.000 0.000) 2.443 4.211 ( -0.388 0.000 0.000) 0.388 4.330 ( -3.120 0.000 0.000) 3.120 4.414 ( 6.139 0.000 0.000) 6.139 4.619 ( 1.605 0.000 0.000) 1.605 4.658 ( -0.019 0.000 0.000) 0.019 4.831 ( -3.074 0.000 0.000) 3.074 5.056 ( -0.320 0.000 0.000) 0.320 5.107 ( -1.827 0.000 0.000) 1.827 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 6.792 0.000 0.000) 6.792 0.549 ( -2.513 0.000 0.000) 2.513 0.636 ( 11.632 0.000 0.000) 11.632 0.754 ( 7.953 0.000 0.000) 7.953 0.759 ( 1.579 0.000 0.000) 1.579 0.792 ( 3.508 0.000 0.000) 3.508 0.821 ( -4.227 0.000 0.000) 4.227 0.855 ( -2.260 0.000 0.000) 2.260 0.865 ( -3.764 0.000 0.000) 3.764 0.913 ( -4.421 0.000 0.000) 4.421 0.991 ( 1.556 0.000 0.000) 1.556 1.015 ( 0.334 0.000 0.000) 0.334 1.033 ( 9.928 0.000 0.000) 9.928 1.232 ( -6.809 0.000 0.000) 6.809 1.295 ( 2.823 0.000 0.000) 2.823 1.324 ( -2.544 0.000 0.000) 2.544 1.325 ( -2.799 0.000 0.000) 2.799 1.345 ( 0.223 0.000 0.000) 0.223 1.418 ( 0.426 0.000 0.000) 0.426 1.444 ( -0.822 0.000 0.000) 0.822 1.519 ( 6.481 0.000 0.000) 6.481 1.621 ( 1.992 0.000 0.000) 1.992 1.708 ( -5.769 0.000 0.000) 5.769 1.799 ( -8.410 0.000 0.000) 8.410 1.949 ( 1.890 0.000 0.000) 1.890 1.968 ( 2.597 0.000 0.000) 2.597 1.990 ( -1.879 0.000 0.000) 1.879 2.007 ( 3.606 0.000 0.000) 3.606 2.024 ( -2.253 0.000 0.000) 2.253 2.094 ( -3.973 0.000 0.000) 3.973 2.150 ( 1.133 0.000 0.000) 1.133 2.163 ( -0.271 0.000 0.000) 0.271 2.319 ( -0.682 0.000 0.000) 0.682 2.330 ( -1.608 0.000 0.000) 1.608 2.440 ( 4.954 0.000 0.000) 4.954 2.519 ( 0.504 0.000 0.000) 0.504 2.531 ( -0.515 0.000 0.000) 0.515 2.538 ( -3.777 0.000 0.000) 3.777 2.698 ( 0.222 0.000 0.000) 0.222 2.714 ( -0.841 0.000 0.000) 0.841 3.092 ( 4.605 0.000 0.000) 4.605 3.216 ( -6.718 0.000 0.000) 6.718 3.323 ( 5.236 0.000 0.000) 5.236 3.391 ( -0.918 0.000 0.000) 0.918 3.644 ( 5.486 0.000 0.000) 5.486 3.646 ( 5.126 0.000 0.000) 5.126 3.770 ( -4.105 0.000 0.000) 4.105 3.776 ( -4.403 0.000 0.000) 4.403 3.952 ( 2.706 0.000 0.000) 2.706 4.031 ( -3.839 0.000 0.000) 3.839 4.162 ( 0.955 0.000 0.000) 0.955 4.190 ( -1.523 0.000 0.000) 1.523 4.212 ( 2.098 0.000 0.000) 2.098 4.262 ( -2.681 0.000 0.000) 2.681 4.554 ( 5.713 0.000 0.000) 5.713 4.639 ( -2.129 0.000 0.000) 2.129 4.668 ( 2.993 0.000 0.000) 2.993 4.748 ( -4.156 0.000 0.000) 4.156 5.053 ( 0.170 0.000 0.000) 0.170 5.069 ( -1.382 0.000 0.000) 1.382 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 0.000 12.901 0.000) 12.901 0.299 ( 0.000 14.306 0.000) 14.306 0.491 ( 0.000 21.661 0.000) 21.661 0.601 ( 0.000 2.769 0.000) 2.769 0.731 ( 0.000 3.119 0.000) 3.119 0.797 ( 0.000 4.392 0.000) 4.392 0.813 ( 0.000 5.189 0.000) 5.189 0.919 ( 0.000 1.114 0.000) 1.114 0.932 ( 0.000 1.930 0.000) 1.930 0.975 ( 0.000 3.375 0.000) 3.375 1.010 ( 0.000 -1.044 0.000) 1.044 1.063 ( 0.000 4.059 0.000) 4.059 1.082 ( 0.000 -0.603 0.000) 0.603 1.120 ( 0.000 7.164 0.000) 7.164 1.306 ( 0.000 -0.312 0.000) 0.312 1.351 ( 0.000 0.232 0.000) 0.232 1.363 ( 0.000 -2.854 0.000) 2.854 1.417 ( 0.000 -2.044 0.000) 2.044 1.457 ( 0.000 1.175 0.000) 1.175 1.479 ( 0.000 2.814 0.000) 2.814 1.545 ( 0.000 8.831 0.000) 8.831 1.566 ( 0.000 10.063 0.000) 10.063 1.869 ( 0.000 1.829 0.000) 1.829 1.893 ( 0.000 -0.635 0.000) 0.635 1.942 ( 0.000 3.263 0.000) 3.263 1.974 ( 0.000 -2.641 0.000) 2.641 2.010 ( 0.000 -4.206 0.000) 4.206 2.043 ( 0.000 -5.265 0.000) 5.265 2.074 ( 0.000 0.024 0.000) 0.024 2.093 ( 0.000 2.490 0.000) 2.490 2.140 ( 0.000 1.754 0.000) 1.754 2.209 ( 0.000 -1.487 0.000) 1.487 2.367 ( 0.000 1.166 0.000) 1.166 2.377 ( 0.000 0.828 0.000) 0.828 2.450 ( 0.000 2.916 0.000) 2.916 2.469 ( 0.000 -3.117 0.000) 3.117 2.543 ( 0.000 12.316 0.000) 12.316 2.577 ( 0.000 1.955 0.000) 1.955 2.695 ( 0.000 5.100 0.000) 5.100 2.760 ( 0.000 3.454 0.000) 3.454 2.990 ( 0.000 5.062 0.000) 5.062 3.112 ( 0.000 0.329 0.000) 0.329 3.150 ( 0.000 -12.668 0.000) 12.668 3.280 ( 0.000 -5.773 0.000) 5.773 3.801 ( 0.000 15.822 0.000) 15.822 3.802 ( 0.000 -3.185 0.000) 3.185 3.905 ( 0.000 -0.976 0.000) 0.976 3.942 ( 0.000 4.873 0.000) 4.873 3.996 ( 0.000 1.824 0.000) 1.824 4.086 ( 0.000 -0.938 0.000) 0.938 4.097 ( 0.000 -2.877 0.000) 2.877 4.127 ( 0.000 1.162 0.000) 1.162 4.264 ( 0.000 -0.995 0.000) 0.995 4.309 ( 0.000 -3.034 0.000) 3.034 4.327 ( 0.000 -3.818 0.000) 3.818 4.589 ( 0.000 1.322 0.000) 1.322 4.602 ( 0.000 0.154 0.000) 0.154 4.855 ( 0.000 -1.030 0.000) 1.030 5.042 ( 0.000 -1.708 0.000) 1.708 5.054 ( 0.000 -5.587 0.000) 5.587 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.20 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.209 ( 7.429 4.316 0.000) 8.591 0.358 ( 7.004 8.598 0.000) 11.089 0.588 ( 0.436 2.737 0.000) 2.772 0.732 ( 7.814 11.000 0.000) 13.493 0.766 ( 3.488 4.013 0.000) 5.317 0.781 ( -1.683 3.156 0.000) 3.577 0.834 ( 1.835 2.985 0.000) 3.504 0.930 ( 2.596 3.527 0.000) 4.379 0.946 ( 0.375 1.444 0.000) 1.492 0.946 ( -2.476 2.150 0.000) 3.279 0.994 ( -1.668 0.587 0.000) 1.769 1.046 ( -1.531 3.940 0.000) 4.227 1.079 ( 1.497 5.824 0.000) 6.014 1.194 ( 2.942 -0.088 0.000) 2.943 1.294 ( -2.024 -0.712 0.000) 2.146 1.332 ( -1.064 -1.070 0.000) 1.509 1.359 ( 1.788 -1.053 0.000) 2.075 1.400 ( 0.010 -0.399 0.000) 0.400 1.460 ( -0.168 0.242 0.000) 0.294 1.514 ( -1.991 8.704 0.000) 8.929 1.536 ( -1.793 10.491 0.000) 10.643 1.556 ( 3.958 1.212 0.000) 4.140 1.863 ( -6.453 -1.537 0.000) 6.634 1.874 ( -0.479 -1.932 0.000) 1.991 1.913 ( 1.717 1.490 0.000) 2.273 1.966 ( 1.132 3.756 0.000) 3.923 2.037 ( -0.289 -0.212 0.000) 0.358 2.038 ( -0.580 -0.039 0.000) 0.581 2.084 ( -0.175 1.388 0.000) 1.399 2.102 ( 1.169 0.118 0.000) 1.175 2.140 ( -0.657 0.463 0.000) 0.804 2.163 ( -1.687 -0.626 0.000) 1.799 2.310 ( 1.679 0.885 0.000) 1.898 2.423 ( -0.920 2.768 0.000) 2.916 2.503 ( 1.816 -1.272 0.000) 2.217 2.520 ( -0.290 10.803 0.000) 10.806 2.542 ( -0.276 0.621 0.000) 0.680 2.647 ( -4.013 4.611 0.000) 6.113 2.690 ( 9.050 -3.428 0.000) 9.678 2.752 ( -0.476 4.381 0.000) 4.407 2.996 ( 1.013 1.821 0.000) 2.084 3.129 ( 1.567 -0.004 0.000) 1.567 3.131 ( -1.274 -12.568 0.000) 12.632 3.298 ( 0.660 -6.281 0.000) 6.316 3.747 ( -1.252 6.342 0.000) 6.465 3.766 ( -2.749 11.016 0.000) 11.354 3.901 ( 1.147 2.451 0.000) 2.706 3.910 ( -2.538 4.590 0.000) 5.245 3.960 ( -2.060 5.108 0.000) 5.508 4.081 ( -1.568 -1.609 0.000) 2.247 4.135 ( 2.463 -1.697 0.000) 2.991 4.150 ( 1.304 -0.131 0.000) 1.311 4.211 ( -2.157 0.106 0.000) 2.159 4.304 ( -2.126 -2.283 0.000) 3.119 4.361 ( 4.613 -4.491 0.000) 6.438 4.580 ( -0.729 -4.644 0.000) 4.701 4.617 ( 1.396 -0.085 0.000) 1.398 4.817 ( -3.095 -1.309 0.000) 3.361 5.039 ( -0.196 -1.573 0.000) 1.585 5.060 ( -0.344 -4.114 0.000) 4.129 ======================= Grid point 7 (6/42) ======================= q-point: ( 0.40 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 5.256 4.639 0.000) 7.010 0.514 ( 15.573 -6.403 0.000) 16.837 0.574 ( -1.665 2.561 0.000) 3.055 0.756 ( -0.911 -0.308 0.000) 0.962 0.779 ( 1.139 1.450 0.000) 1.844 0.802 ( -6.341 -1.519 0.000) 6.521 0.867 ( 1.700 4.098 0.000) 4.437 0.881 ( -2.853 1.975 0.000) 3.470 0.884 ( -1.094 1.382 0.000) 1.763 0.943 ( -2.798 2.308 0.000) 3.627 1.029 ( 0.844 3.560 0.000) 3.658 1.035 ( 1.474 4.019 0.000) 4.281 1.171 ( 5.503 10.045 0.000) 11.454 1.230 ( -2.151 1.553 0.000) 2.653 1.245 ( 2.643 -0.765 0.000) 2.751 1.312 ( -2.654 0.312 0.000) 2.672 1.406 ( 1.980 0.237 0.000) 1.994 1.410 ( 1.414 0.192 0.000) 1.427 1.439 ( -1.018 -0.175 0.000) 1.033 1.473 ( -2.680 5.183 0.000) 5.835 1.560 ( 4.347 8.170 0.000) 9.255 1.632 ( 2.010 4.811 0.000) 5.214 1.733 ( -3.592 2.681 0.000) 4.482 1.804 ( -5.641 1.855 0.000) 5.939 1.958 ( 2.819 -0.102 0.000) 2.821 1.997 ( 2.130 3.190 0.000) 3.835 2.016 ( -1.726 0.739 0.000) 1.878 2.048 ( 1.281 2.884 0.000) 3.155 2.051 ( -2.512 2.398 0.000) 3.473 2.091 ( -2.926 0.975 0.000) 3.084 2.134 ( 1.244 -1.223 0.000) 1.745 2.150 ( -0.311 -0.994 0.000) 1.042 2.380 ( 4.188 2.598 0.000) 4.928 2.425 ( 0.428 6.334 0.000) 6.348 2.496 ( -1.080 6.103 0.000) 6.198 2.519 ( -1.543 -1.073 0.000) 1.880 2.538 ( 0.093 1.816 0.000) 1.819 2.554 ( -2.826 3.250 0.000) 4.307 2.756 ( 0.997 5.721 0.000) 5.807 2.778 ( -0.024 4.399 0.000) 4.399 3.040 ( 2.716 -4.056 0.000) 4.881 3.096 ( -2.164 -9.300 0.000) 9.549 3.199 ( 4.495 -6.154 0.000) 7.621 3.281 ( -2.429 -7.251 0.000) 7.647 3.734 ( 0.310 5.105 0.000) 5.115 3.754 ( -0.139 4.865 0.000) 4.867 3.867 ( -0.105 7.002 0.000) 7.003 3.906 ( -2.493 8.906 0.000) 9.249 3.961 ( 3.387 2.442 0.000) 4.176 4.032 ( -2.883 0.975 0.000) 3.044 4.162 ( 0.333 -0.362 0.000) 0.491 4.178 ( -1.157 -1.098 0.000) 1.595 4.191 ( 2.618 -1.697 0.000) 3.120 4.248 ( -2.711 -1.012 0.000) 2.894 4.471 ( 4.724 -7.142 0.000) 8.563 4.549 ( -2.385 -7.615 0.000) 7.980 4.663 ( 2.823 -0.484 0.000) 2.864 4.737 ( -3.882 -0.974 0.000) 4.002 5.037 ( 0.086 -1.480 0.000) 1.483 5.045 ( -0.663 -2.144 0.000) 2.244 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 0.000 11.839 0.000) 11.839 0.563 ( 0.000 11.044 0.000) 11.044 0.657 ( 0.000 3.624 0.000) 3.624 0.788 ( 0.000 2.724 0.000) 2.724 0.831 ( 0.000 9.237 0.000) 9.237 0.870 ( 0.000 2.315 0.000) 2.315 0.942 ( 0.000 6.533 0.000) 6.533 0.989 ( 0.000 -0.929 0.000) 0.929 0.995 ( 0.000 4.097 0.000) 4.097 1.024 ( 0.000 9.893 0.000) 9.893 1.053 ( 0.000 3.868 0.000) 3.868 1.101 ( 0.000 2.342 0.000) 2.342 1.147 ( 0.000 2.112 0.000) 2.112 1.274 ( 0.000 6.234 0.000) 6.234 1.277 ( 0.000 -3.054 0.000) 3.054 1.291 ( 0.000 -1.384 0.000) 1.384 1.382 ( 0.000 -0.543 0.000) 0.543 1.403 ( 0.000 5.045 0.000) 5.045 1.523 ( 0.000 6.714 0.000) 6.714 1.594 ( 0.000 7.080 0.000) 7.080 1.751 ( 0.000 5.795 0.000) 5.795 1.755 ( 0.000 9.785 0.000) 9.785 1.907 ( 0.000 -2.895 0.000) 2.895 1.918 ( 0.000 1.378 0.000) 1.378 1.922 ( 0.000 -3.773 0.000) 3.773 1.922 ( 0.000 5.205 0.000) 5.205 1.958 ( 0.000 -1.488 0.000) 1.488 2.035 ( 0.000 5.659 0.000) 5.659 2.067 ( 0.000 0.310 0.000) 0.310 2.159 ( 0.000 3.647 0.000) 3.647 2.186 ( 0.000 -0.478 0.000) 0.478 2.230 ( 0.000 5.669 0.000) 5.669 2.395 ( 0.000 1.548 0.000) 1.548 2.424 ( 0.000 -4.871 0.000) 4.871 2.425 ( 0.000 3.735 0.000) 3.735 2.431 ( 0.000 -0.448 0.000) 0.448 2.601 ( 0.000 0.836 0.000) 0.836 2.749 ( 0.000 -0.859 0.000) 0.859 2.812 ( 0.000 13.196 0.000) 13.196 2.883 ( 0.000 4.142 0.000) 4.142 2.948 ( 0.000 -3.885 0.000) 3.885 3.119 ( 0.000 6.481 0.000) 6.481 3.122 ( 0.000 0.615 0.000) 0.615 3.185 ( 0.000 -2.438 0.000) 2.438 3.717 ( 0.000 -4.883 0.000) 4.883 3.789 ( 0.000 -7.899 0.000) 7.899 3.959 ( 0.000 -2.265 0.000) 2.265 4.007 ( 0.000 -6.112 0.000) 6.112 4.062 ( 0.000 6.558 0.000) 6.558 4.099 ( 0.000 5.727 0.000) 5.727 4.126 ( 0.000 3.450 0.000) 3.450 4.169 ( 0.000 3.240 0.000) 3.240 4.231 ( 0.000 -5.052 0.000) 5.052 4.239 ( 0.000 -1.289 0.000) 1.289 4.271 ( 0.000 2.628 0.000) 2.628 4.608 ( 0.000 0.393 0.000) 0.393 4.618 ( 0.000 1.256 0.000) 1.256 4.829 ( 0.000 -1.357 0.000) 1.357 4.923 ( 0.000 -6.554 0.000) 6.554 4.998 ( 0.000 -2.431 0.000) 2.431 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -6.068 13.523 0.000) 14.822 0.559 ( 3.379 10.365 0.000) 10.902 0.649 ( -0.106 3.323 0.000) 3.325 0.826 ( 1.582 3.319 0.000) 3.677 0.855 ( -3.822 2.154 0.000) 4.387 0.868 ( 1.744 3.491 0.000) 3.902 0.876 ( -2.816 1.729 0.000) 3.305 0.967 ( -1.882 0.730 0.000) 2.019 0.970 ( -1.448 2.769 0.000) 3.125 1.044 ( -1.291 3.331 0.000) 3.573 1.106 ( 4.330 9.020 0.000) 10.006 1.114 ( -2.379 1.398 0.000) 2.759 1.140 ( 4.154 1.145 0.000) 4.309 1.280 ( 0.164 0.401 0.000) 0.434 1.311 ( 2.932 7.096 0.000) 7.677 1.322 ( 2.125 0.428 0.000) 2.167 1.393 ( 0.815 -0.218 0.000) 0.844 1.397 ( -0.195 4.822 0.000) 4.826 1.490 ( -2.633 4.111 0.000) 4.882 1.576 ( -3.022 1.888 0.000) 3.563 1.734 ( -0.212 7.388 0.000) 7.391 1.740 ( 1.915 9.593 0.000) 9.782 1.871 ( -1.299 3.318 0.000) 3.563 1.898 ( -0.530 5.226 0.000) 5.253 1.966 ( 1.844 3.561 0.000) 4.010 2.002 ( 3.273 -2.423 0.000) 4.073 2.014 ( 3.837 -1.285 0.000) 4.047 2.056 ( 1.614 4.847 0.000) 5.109 2.078 ( 0.699 -0.062 0.000) 0.701 2.145 ( -1.250 2.606 0.000) 2.891 2.158 ( -1.710 0.267 0.000) 1.731 2.207 ( -2.132 4.788 0.000) 5.242 2.353 ( 0.162 2.884 0.000) 2.889 2.425 ( 1.138 -2.145 0.000) 2.428 2.466 ( 2.001 -1.842 0.000) 2.720 2.534 ( 2.133 -0.104 0.000) 2.135 2.630 ( 5.322 -0.617 0.000) 5.358 2.734 ( -1.455 2.452 0.000) 2.851 2.792 ( -2.186 12.911 0.000) 13.095 2.871 ( -0.964 0.071 0.000) 0.966 2.940 ( -0.129 -0.415 0.000) 0.434 3.035 ( -2.124 0.431 0.000) 2.167 3.186 ( -0.209 -3.147 0.000) 3.154 3.194 ( 0.741 5.699 0.000) 5.747 3.752 ( 3.250 -4.112 0.000) 5.241 3.777 ( -0.841 -5.167 0.000) 5.235 3.927 ( -4.621 -4.150 0.000) 6.211 3.993 ( 2.797 -3.528 0.000) 4.502 4.053 ( -3.070 4.575 0.000) 5.509 4.093 ( 0.896 3.526 0.000) 3.638 4.120 ( -0.318 2.650 0.000) 2.670 4.179 ( 0.508 2.451 0.000) 2.503 4.211 ( -2.059 -0.320 0.000) 2.084 4.251 ( 1.007 -2.338 0.000) 2.545 4.310 ( 2.782 2.547 0.000) 3.772 4.528 ( -6.333 -0.520 0.000) 6.354 4.617 ( 0.945 0.125 0.000) 0.954 4.780 ( -3.002 -2.237 0.000) 3.743 4.968 ( 2.036 -4.267 0.000) 4.728 4.997 ( -0.061 -2.429 0.000) 2.429 ======================= Grid point 12 (9/42) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 8.892 2.993 0.000) 9.382 0.631 ( 1.997 7.161 0.000) 7.434 0.654 ( 0.169 4.510 0.000) 4.513 0.716 ( -9.856 -2.348 0.000) 10.131 0.805 ( -1.571 1.194 0.000) 1.973 0.817 ( -1.128 2.533 0.000) 2.773 0.910 ( -0.232 1.513 0.000) 1.531 0.921 ( -1.878 2.045 0.000) 2.777 0.951 ( 1.721 4.441 0.000) 4.763 1.004 ( -2.281 3.866 0.000) 4.489 1.105 ( 1.911 2.788 0.000) 3.380 1.148 ( -0.738 5.570 0.000) 5.618 1.231 ( 4.019 -0.944 0.000) 4.129 1.289 ( 0.045 2.903 0.000) 2.904 1.333 ( -0.932 2.107 0.000) 2.304 1.353 ( -1.094 6.154 0.000) 6.250 1.409 ( 0.689 0.121 0.000) 0.700 1.410 ( 1.027 0.415 0.000) 1.108 1.459 ( 1.448 4.406 0.000) 4.638 1.511 ( -2.407 1.284 0.000) 2.728 1.765 ( 2.677 8.675 0.000) 9.078 1.803 ( 0.995 4.483 0.000) 4.592 1.854 ( 0.983 10.984 0.000) 11.028 1.890 ( -0.716 5.660 0.000) 5.705 1.995 ( 0.922 4.443 0.000) 4.538 2.024 ( -1.270 2.099 0.000) 2.453 2.063 ( 1.280 3.293 0.000) 3.533 2.089 ( -0.132 0.209 0.000) 0.247 2.096 ( 1.824 2.390 0.000) 3.006 2.120 ( -0.532 1.404 0.000) 1.502 2.138 ( -0.436 0.078 0.000) 0.442 2.149 ( -2.444 3.433 0.000) 4.214 2.405 ( 4.151 0.766 0.000) 4.221 2.471 ( 2.607 -0.495 0.000) 2.653 2.481 ( -1.552 -1.867 0.000) 2.428 2.521 ( -1.809 -0.142 0.000) 1.815 2.700 ( -0.702 8.255 0.000) 8.285 2.725 ( -2.410 10.907 0.000) 11.170 2.776 ( 5.110 -3.551 0.000) 6.223 2.847 ( -1.571 -2.901 0.000) 3.299 2.962 ( 2.168 0.447 0.000) 2.213 3.009 ( -1.402 -1.191 0.000) 1.840 3.171 ( -1.379 4.599 0.000) 4.801 3.171 ( -0.957 -1.394 0.000) 1.690 3.769 ( 0.414 -1.427 0.000) 1.485 3.797 ( -1.313 -0.172 0.000) 1.325 3.890 ( 3.113 -6.207 0.000) 6.944 3.976 ( -3.752 -3.108 0.000) 4.872 4.065 ( 2.756 1.677 0.000) 3.226 4.096 ( -0.433 3.381 0.000) 3.409 4.126 ( 0.991 0.800 0.000) 1.274 4.162 ( -2.144 0.084 0.000) 2.146 4.195 ( 1.458 1.765 0.000) 2.289 4.245 ( -2.072 1.183 0.000) 2.385 4.365 ( 2.136 0.085 0.000) 2.138 4.416 ( -3.350 -3.071 0.000) 4.545 4.652 ( 2.256 -0.548 0.000) 2.322 4.712 ( -3.156 -1.408 0.000) 3.456 4.992 ( 0.423 -2.872 0.000) 2.903 4.996 ( -0.064 -2.467 0.000) 2.468 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 3.483 0.000) 3.483 0.733 ( 0.000 5.738 0.000) 5.738 0.735 ( 0.000 9.146 0.000) 9.146 0.857 ( 0.000 4.029 0.000) 4.029 0.895 ( 0.000 0.381 0.000) 0.381 0.954 ( 0.000 -3.575 0.000) 3.575 0.959 ( 0.000 5.048 0.000) 5.048 1.016 ( 0.000 -0.735 0.000) 0.735 1.056 ( 0.000 1.617 0.000) 1.617 1.096 ( 0.000 -3.525 0.000) 3.525 1.118 ( 0.000 2.165 0.000) 2.165 1.204 ( 0.000 7.782 0.000) 7.782 1.224 ( 0.000 8.111 0.000) 8.111 1.278 ( 0.000 1.395 0.000) 1.395 1.317 ( 0.000 4.490 0.000) 4.490 1.335 ( 0.000 0.678 0.000) 0.678 1.412 ( 0.000 3.309 0.000) 3.309 1.541 ( 0.000 7.758 0.000) 7.758 1.700 ( 0.000 1.989 0.000) 1.989 1.717 ( 0.000 8.809 0.000) 8.809 1.791 ( 0.000 -2.676 0.000) 2.676 1.806 ( 0.000 1.558 0.000) 1.558 1.866 ( 0.000 -1.365 0.000) 1.365 1.886 ( 0.000 -0.387 0.000) 0.387 1.994 ( 0.000 8.281 0.000) 8.281 2.032 ( 0.000 5.923 0.000) 5.923 2.082 ( 0.000 8.207 0.000) 8.207 2.100 ( 0.000 2.857 0.000) 2.857 2.163 ( 0.000 6.668 0.000) 6.668 2.202 ( 0.000 2.231 0.000) 2.231 2.208 ( 0.000 0.128 0.000) 0.128 2.267 ( 0.000 -5.795 0.000) 5.795 2.370 ( 0.000 3.802 0.000) 3.802 2.429 ( 0.000 1.734 0.000) 1.734 2.451 ( 0.000 1.878 0.000) 1.878 2.492 ( 0.000 1.669 0.000) 1.669 2.651 ( 0.000 5.068 0.000) 5.068 2.685 ( 0.000 -3.156 0.000) 3.156 2.796 ( 0.000 -3.987 0.000) 3.987 3.039 ( 0.000 7.625 0.000) 7.625 3.068 ( 0.000 5.999 0.000) 5.999 3.140 ( 0.000 1.661 0.000) 1.661 3.155 ( 0.000 -2.670 0.000) 2.670 3.199 ( 0.000 0.119 0.000) 0.119 3.636 ( 0.000 -1.975 0.000) 1.975 3.645 ( 0.000 -4.773 0.000) 4.773 3.856 ( 0.000 -5.900 0.000) 5.900 3.861 ( 0.000 -7.393 0.000) 7.393 4.111 ( 0.000 -1.947 0.000) 1.947 4.140 ( 0.000 -3.644 0.000) 3.644 4.186 ( 0.000 3.931 0.000) 3.931 4.193 ( 0.000 3.584 0.000) 3.584 4.225 ( 0.000 1.468 0.000) 1.468 4.261 ( 0.000 5.493 0.000) 5.493 4.409 ( 0.000 7.091 0.000) 7.091 4.619 ( 0.000 0.721 0.000) 0.721 4.629 ( 0.000 -0.400 0.000) 0.400 4.806 ( 0.000 -0.710 0.000) 0.710 4.811 ( 0.000 -4.192 0.000) 4.192 4.948 ( 0.000 -2.523 0.000) 2.523 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -4.488 8.746 0.000) 9.830 0.718 ( -0.489 3.437 0.000) 3.472 0.756 ( 1.689 8.420 0.000) 8.587 0.847 ( -5.385 -1.483 0.000) 5.586 0.884 ( -4.648 -2.205 0.000) 5.145 0.892 ( 1.837 2.903 0.000) 3.435 0.946 ( -0.698 4.451 0.000) 4.506 0.999 ( -1.392 1.789 0.000) 2.267 1.046 ( -0.847 4.464 0.000) 4.544 1.062 ( -0.621 -2.187 0.000) 2.274 1.138 ( 0.450 2.572 0.000) 2.611 1.161 ( -0.377 1.489 0.000) 1.536 1.261 ( 0.962 5.919 0.000) 5.997 1.319 ( 2.100 1.725 0.000) 2.718 1.348 ( 2.584 2.848 0.000) 3.845 1.384 ( 2.994 1.977 0.000) 3.588 1.416 ( 0.511 2.769 0.000) 2.816 1.519 ( -1.999 6.683 0.000) 6.975 1.608 ( -5.111 1.176 0.000) 5.245 1.615 ( -4.790 5.404 0.000) 7.222 1.834 ( 2.248 1.063 0.000) 2.487 1.863 ( 2.273 6.213 0.000) 6.615 1.910 ( 2.857 -1.816 0.000) 3.386 1.951 ( 3.680 -2.499 0.000) 4.448 2.038 ( 0.816 6.697 0.000) 6.747 2.053 ( 3.273 6.747 0.000) 7.498 2.093 ( 0.552 6.693 0.000) 6.716 2.102 ( 0.424 2.335 0.000) 2.373 2.154 ( -1.015 3.272 0.000) 3.425 2.169 ( -0.976 -0.601 0.000) 1.146 2.204 ( 1.394 5.662 0.000) 5.832 2.261 ( -1.757 -1.264 0.000) 2.164 2.402 ( 2.885 2.206 0.000) 3.632 2.410 ( -0.270 2.678 0.000) 2.692 2.467 ( 1.022 1.970 0.000) 2.219 2.534 ( 1.345 -0.171 0.000) 1.356 2.667 ( 2.122 4.194 0.000) 4.701 2.705 ( 1.761 -3.858 0.000) 4.241 2.802 ( 0.436 -1.393 0.000) 1.459 2.986 ( -4.819 -1.634 0.000) 5.088 3.018 ( -2.189 3.316 0.000) 3.974 3.023 ( -6.446 3.433 0.000) 7.303 3.226 ( 3.966 5.247 0.000) 6.577 3.292 ( 3.774 2.397 0.000) 4.471 3.636 ( 0.536 -5.634 0.000) 5.659 3.643 ( 0.050 -6.996 0.000) 6.996 3.823 ( -2.517 -4.298 0.000) 4.980 3.858 ( -0.112 -5.506 0.000) 5.507 4.110 ( 0.065 -1.547 0.000) 1.549 4.127 ( -0.280 -1.311 0.000) 1.340 4.166 ( -2.131 4.778 0.000) 5.232 4.202 ( -1.198 -0.200 0.000) 1.215 4.251 ( -0.360 4.236 0.000) 4.252 4.262 ( 3.961 3.836 0.000) 5.514 4.436 ( 1.700 6.778 0.000) 6.988 4.538 ( -6.800 0.909 0.000) 6.860 4.624 ( 0.500 0.550 0.000) 0.743 4.733 ( -2.418 -2.160 0.000) 3.242 4.897 ( 2.912 -2.733 0.000) 3.994 4.944 ( -0.252 -2.776 0.000) 2.788 ======================= Grid point 17 (12/42) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -0.543 8.316 0.000) 8.334 0.683 ( -7.074 0.855 0.000) 7.125 0.729 ( 1.457 2.546 0.000) 2.934 0.778 ( -2.454 3.531 0.000) 4.300 0.830 ( 1.723 2.737 0.000) 3.235 0.882 ( -2.089 3.414 0.000) 4.002 0.952 ( 0.476 2.831 0.000) 2.871 0.968 ( -1.202 2.615 0.000) 2.878 1.050 ( 1.490 5.038 0.000) 5.253 1.073 ( 0.474 0.822 0.000) 0.949 1.136 ( 0.142 2.212 0.000) 2.217 1.163 ( -0.939 -2.262 0.000) 2.449 1.280 ( 1.769 4.272 0.000) 4.624 1.331 ( -1.689 1.792 0.000) 2.463 1.395 ( 2.057 3.302 0.000) 3.890 1.423 ( 0.327 1.651 0.000) 1.683 1.438 ( 1.136 2.657 0.000) 2.890 1.467 ( -2.217 5.320 0.000) 5.764 1.542 ( -0.669 1.432 0.000) 1.580 1.555 ( -1.350 3.538 0.000) 3.787 1.880 ( 1.882 3.043 0.000) 3.578 1.897 ( 0.612 4.719 0.000) 4.759 1.955 ( 0.984 0.710 0.000) 1.213 1.973 ( -0.826 1.636 0.000) 1.833 2.067 ( 0.791 2.643 0.000) 2.758 2.082 ( -0.332 -0.205 0.000) 0.390 2.089 ( 0.221 0.772 0.000) 0.803 2.101 ( 0.215 1.877 0.000) 1.889 2.148 ( 1.313 1.346 0.000) 1.881 2.202 ( -2.814 1.281 0.000) 3.092 2.232 ( 3.334 8.624 0.000) 9.246 2.252 ( 1.631 9.174 0.000) 9.317 2.430 ( 1.928 2.389 0.000) 3.070 2.463 ( 0.852 1.247 0.000) 1.510 2.479 ( 1.159 1.578 0.000) 1.958 2.524 ( -1.697 0.509 0.000) 1.772 2.732 ( 2.655 -0.006 0.000) 2.655 2.746 ( 1.254 -3.644 0.000) 3.854 2.822 ( 2.021 3.405 0.000) 3.960 2.895 ( -4.866 3.728 0.000) 6.130 2.909 ( -1.532 -6.219 0.000) 6.405 2.945 ( -3.972 -3.174 0.000) 5.084 3.296 ( 2.379 9.800 0.000) 10.085 3.326 ( -0.298 8.323 0.000) 8.328 3.657 ( 1.117 -11.128 0.000) 11.184 3.665 ( 1.116 -13.208 0.000) 13.255 3.790 ( 0.290 0.319 0.000) 0.431 3.833 ( -2.330 -3.284 0.000) 4.027 4.118 ( 0.484 -1.269 0.000) 1.359 4.125 ( -0.128 -0.992 0.000) 1.001 4.138 ( 0.231 3.911 0.000) 3.917 4.166 ( -1.781 1.303 0.000) 2.207 4.255 ( 0.989 3.747 0.000) 3.875 4.299 ( -1.862 3.769 0.000) 4.204 4.438 ( -0.457 3.377 0.000) 3.408 4.454 ( -0.307 5.795 0.000) 5.804 4.644 ( 1.451 -0.114 0.000) 1.455 4.685 ( -2.155 -1.142 0.000) 2.438 4.933 ( 0.685 -2.893 0.000) 2.973 4.940 ( -0.136 -3.033 0.000) 3.037 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 0.000 2.595 0.000) 2.595 0.813 ( 0.000 2.619 0.000) 2.619 0.830 ( 0.000 -7.040 0.000) 7.040 0.865 ( 0.000 1.236 0.000) 1.236 0.900 ( 0.000 0.059 0.000) 0.059 0.927 ( 0.000 2.202 0.000) 2.202 0.944 ( 0.000 -2.637 0.000) 2.637 1.038 ( 0.000 2.080 0.000) 2.080 1.063 ( 0.000 -0.618 0.000) 0.618 1.109 ( 0.000 4.424 0.000) 4.424 1.127 ( 0.000 -1.479 0.000) 1.479 1.329 ( 0.000 2.491 0.000) 2.491 1.336 ( 0.000 1.562 0.000) 1.562 1.349 ( 0.000 2.994 0.000) 2.994 1.359 ( 0.000 6.262 0.000) 6.262 1.404 ( 0.000 3.609 0.000) 3.609 1.500 ( 0.000 4.791 0.000) 4.791 1.675 ( 0.000 -3.096 0.000) 3.096 1.697 ( 0.000 7.203 0.000) 7.203 1.775 ( 0.000 -0.298 0.000) 0.298 1.781 ( 0.000 2.369 0.000) 2.369 1.842 ( 0.000 2.034 0.000) 2.034 1.858 ( 0.000 -0.001 0.000) 0.001 1.950 ( 0.000 3.603 0.000) 3.603 2.127 ( 0.000 -0.241 0.000) 0.241 2.146 ( 0.000 -2.473 0.000) 2.473 2.166 ( 0.000 1.191 0.000) 1.191 2.175 ( 0.000 1.407 0.000) 1.407 2.182 ( 0.000 7.911 0.000) 7.911 2.226 ( 0.000 5.972 0.000) 5.972 2.278 ( 0.000 5.243 0.000) 5.243 2.297 ( 0.000 6.392 0.000) 6.392 2.431 ( 0.000 1.404 0.000) 1.404 2.465 ( 0.000 -0.394 0.000) 0.394 2.466 ( 0.000 1.873 0.000) 1.873 2.499 ( 0.000 -0.271 0.000) 0.271 2.691 ( 0.000 3.202 0.000) 3.202 2.765 ( 0.000 0.583 0.000) 0.583 2.776 ( 0.000 5.440 0.000) 5.440 3.034 ( 0.000 -8.338 0.000) 8.338 3.077 ( 0.000 -2.496 0.000) 2.496 3.112 ( 0.000 -2.168 0.000) 2.168 3.130 ( 0.000 -5.105 0.000) 5.105 3.184 ( 0.000 0.391 0.000) 0.391 3.626 ( 0.000 2.285 0.000) 2.285 3.651 ( 0.000 2.673 0.000) 2.673 3.755 ( 0.000 -1.998 0.000) 1.998 3.773 ( 0.000 -1.624 0.000) 1.624 4.086 ( 0.000 -1.598 0.000) 1.598 4.088 ( 0.000 -0.140 0.000) 0.140 4.192 ( 0.000 -0.831 0.000) 0.831 4.242 ( 0.000 1.032 0.000) 1.032 4.320 ( 0.000 5.121 0.000) 5.121 4.380 ( 0.000 5.941 0.000) 5.941 4.517 ( 0.000 3.538 0.000) 3.538 4.601 ( 0.000 -2.136 0.000) 2.136 4.639 ( 0.000 1.361 0.000) 1.361 4.755 ( 0.000 -1.400 0.000) 1.400 4.798 ( 0.000 -0.292 0.000) 0.292 4.894 ( 0.000 -2.803 0.000) 2.803 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -1.251 2.578 0.000) 2.866 0.794 ( -3.875 -3.994 0.000) 5.565 0.800 ( -1.402 3.225 0.000) 3.517 0.814 ( -2.642 -3.090 0.000) 4.066 0.894 ( 0.694 4.408 0.000) 4.462 0.936 ( 0.458 1.357 0.000) 1.432 0.985 ( 2.116 -2.089 0.000) 2.974 1.031 ( -0.369 2.926 0.000) 2.949 1.050 ( -0.526 0.763 0.000) 0.927 1.131 ( 1.743 3.521 0.000) 3.929 1.171 ( 2.462 -0.069 0.000) 2.463 1.221 ( -6.248 4.803 0.000) 7.881 1.336 ( 0.995 0.699 0.000) 1.216 1.339 ( 0.132 2.152 0.000) 2.156 1.428 ( 1.920 3.856 0.000) 4.308 1.446 ( 2.842 3.641 0.000) 4.619 1.495 ( -0.542 4.465 0.000) 4.497 1.620 ( -3.607 -0.089 0.000) 3.608 1.651 ( -4.190 6.053 0.000) 7.361 1.694 ( -3.978 3.015 0.000) 4.991 1.825 ( 3.616 -0.466 0.000) 3.646 1.896 ( 2.984 0.401 0.000) 3.011 1.904 ( 3.067 -1.689 0.000) 3.501 1.954 ( 0.317 2.461 0.000) 2.481 2.089 ( -2.400 -2.770 0.000) 3.665 2.110 ( -2.059 -1.629 0.000) 2.626 2.185 ( 0.108 6.513 0.000) 6.514 2.204 ( 2.326 1.782 0.000) 2.930 2.217 ( -2.484 4.128 0.000) 4.818 2.220 ( -2.885 5.512 0.000) 6.221 2.238 ( 4.682 2.762 0.000) 5.436 2.325 ( 1.480 4.768 0.000) 4.993 2.469 ( 2.644 2.050 0.000) 3.345 2.476 ( 1.739 4.048 0.000) 4.406 2.487 ( 1.733 -0.426 0.000) 1.785 2.528 ( 1.533 -0.256 0.000) 1.555 2.690 ( 0.513 2.748 0.000) 2.796 2.759 ( -1.331 3.162 0.000) 3.431 2.783 ( 0.927 -0.943 0.000) 1.322 2.911 ( -6.066 -4.388 0.000) 7.487 2.971 ( -5.791 -2.922 0.000) 6.486 3.104 ( -5.642 0.057 0.000) 5.643 3.220 ( 5.162 -7.102 0.000) 8.780 3.243 ( 4.753 -6.274 0.000) 7.871 3.600 ( -1.535 3.804 0.000) 4.103 3.610 ( -2.307 3.442 0.000) 4.144 3.784 ( 1.686 0.162 0.000) 1.694 3.800 ( 1.753 -0.655 0.000) 1.872 4.092 ( 0.452 -1.232 0.000) 1.312 4.093 ( 0.469 0.098 0.000) 0.479 4.200 ( 0.316 -0.250 0.000) 0.403 4.234 ( -0.856 1.711 0.000) 1.913 4.350 ( -1.802 5.411 0.000) 5.703 4.354 ( 2.848 4.491 0.000) 5.318 4.542 ( 1.414 3.403 0.000) 3.685 4.549 ( -4.302 0.003 0.000) 4.302 4.641 ( 0.202 1.232 0.000) 1.248 4.702 ( -2.066 -0.675 0.000) 2.174 4.851 ( 2.106 -2.070 0.000) 2.953 4.885 ( -0.701 -3.068 0.000) 3.148 ======================= Grid point 22 (15/42) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -1.188 2.297 0.000) 2.586 0.743 ( -2.033 4.109 0.000) 4.585 0.767 ( -0.634 1.897 0.000) 2.000 0.775 ( -1.209 -1.401 0.000) 1.851 0.916 ( 1.090 3.506 0.000) 3.671 0.935 ( -0.584 1.725 0.000) 1.821 1.020 ( 1.003 1.740 0.000) 2.008 1.028 ( -0.033 3.900 0.000) 3.900 1.048 ( 0.710 -0.748 0.000) 1.031 1.098 ( -3.918 -0.514 0.000) 3.952 1.181 ( 1.747 5.058 0.000) 5.351 1.202 ( 0.149 2.858 0.000) 2.862 1.345 ( 0.582 2.115 0.000) 2.194 1.357 ( 0.105 0.433 0.000) 0.446 1.476 ( 1.879 4.781 0.000) 5.137 1.481 ( 0.620 3.219 0.000) 3.278 1.490 ( 1.068 2.089 0.000) 2.346 1.557 ( -3.952 3.667 0.000) 5.392 1.572 ( -0.079 1.704 0.000) 1.706 1.616 ( -3.348 3.011 0.000) 4.503 1.908 ( 3.269 -0.982 0.000) 3.413 1.943 ( 0.115 -1.759 0.000) 1.763 1.956 ( 1.763 0.459 0.000) 1.821 1.965 ( 0.583 0.382 0.000) 0.697 2.076 ( 1.155 0.139 0.000) 1.163 2.080 ( 0.430 -1.577 0.000) 1.635 2.122 ( -3.816 2.237 0.000) 4.423 2.144 ( -3.601 2.110 0.000) 4.174 2.220 ( 0.888 5.351 0.000) 5.424 2.227 ( 0.291 2.098 0.000) 2.118 2.347 ( 3.467 2.631 0.000) 4.352 2.353 ( 1.382 1.668 0.000) 2.166 2.500 ( 0.793 1.518 0.000) 1.712 2.519 ( 1.036 4.690 0.000) 4.803 2.525 ( 1.119 0.829 0.000) 1.392 2.538 ( -0.727 0.735 0.000) 1.034 2.733 ( -0.583 -2.407 0.000) 2.477 2.739 ( 2.697 2.368 0.000) 3.589 2.760 ( -0.777 -5.457 0.000) 5.512 2.851 ( -5.108 -1.044 0.000) 5.214 2.868 ( 2.003 0.678 0.000) 2.114 2.962 ( -6.355 0.864 0.000) 6.413 3.298 ( 2.035 -11.637 0.000) 11.814 3.310 ( 1.097 -11.162 0.000) 11.216 3.582 ( -0.253 6.965 0.000) 6.969 3.582 ( -0.185 7.189 0.000) 7.192 3.814 ( 1.068 1.604 0.000) 1.927 3.825 ( 0.292 0.828 0.000) 0.878 4.102 ( 0.385 -0.395 0.000) 0.551 4.104 ( 0.328 0.341 0.000) 0.473 4.200 ( -0.109 1.487 0.000) 1.491 4.208 ( -1.070 2.599 0.000) 2.811 4.336 ( 0.871 4.287 0.000) 4.375 4.381 ( -2.063 4.005 0.000) 4.505 4.499 ( 1.604 2.107 0.000) 2.648 4.546 ( -1.332 2.845 0.000) 3.141 4.650 ( 0.719 0.843 0.000) 1.107 4.670 ( -1.097 -0.125 0.000) 1.104 4.874 ( 0.214 -3.051 0.000) 3.059 4.874 ( -0.153 -3.411 0.000) 3.414 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 0.000 -4.325 0.000) 4.325 0.765 ( 0.000 -6.228 0.000) 6.228 0.836 ( 0.000 1.539 0.000) 1.539 0.849 ( 0.000 1.020 0.000) 1.020 0.912 ( 0.000 1.325 0.000) 1.325 0.954 ( 0.000 1.044 0.000) 1.044 0.976 ( 0.000 2.107 0.000) 2.107 1.034 ( 0.000 -1.981 0.000) 1.981 1.044 ( 0.000 -1.345 0.000) 1.345 1.060 ( 0.000 -4.645 0.000) 4.645 1.224 ( 0.000 6.038 0.000) 6.038 1.363 ( 0.000 0.689 0.000) 0.689 1.373 ( 0.000 2.050 0.000) 2.050 1.396 ( 0.000 1.695 0.000) 1.695 1.438 ( 0.000 1.543 0.000) 1.543 1.442 ( 0.000 -0.222 0.000) 0.222 1.589 ( 0.000 3.676 0.000) 3.676 1.633 ( 0.000 -0.316 0.000) 0.316 1.780 ( 0.000 1.105 0.000) 1.105 1.807 ( 0.000 2.657 0.000) 2.657 1.865 ( 0.000 0.939 0.000) 0.939 1.873 ( 0.000 5.718 0.000) 5.718 1.893 ( 0.000 3.326 0.000) 3.326 1.986 ( 0.000 0.117 0.000) 0.117 2.015 ( 0.000 -6.014 0.000) 6.014 2.080 ( 0.000 -3.467 0.000) 3.467 2.226 ( 0.000 2.497 0.000) 2.497 2.255 ( 0.000 3.159 0.000) 3.159 2.302 ( 0.000 3.842 0.000) 3.842 2.323 ( 0.000 3.292 0.000) 3.292 2.407 ( 0.000 6.472 0.000) 6.472 2.419 ( 0.000 5.498 0.000) 5.498 2.445 ( 0.000 0.535 0.000) 0.535 2.460 ( 0.000 0.019 0.000) 0.019 2.499 ( 0.000 1.155 0.000) 1.155 2.500 ( 0.000 0.578 0.000) 0.578 2.758 ( 0.000 2.532 0.000) 2.532 2.785 ( 0.000 0.627 0.000) 0.627 2.815 ( 0.000 -1.544 0.000) 1.544 2.881 ( 0.000 -4.934 0.000) 4.934 2.961 ( 0.000 -8.140 0.000) 8.140 3.006 ( 0.000 -6.970 0.000) 6.970 3.076 ( 0.000 0.638 0.000) 0.638 3.159 ( 0.000 -1.922 0.000) 1.922 3.696 ( 0.000 3.803 0.000) 3.803 3.715 ( 0.000 3.173 0.000) 3.173 3.761 ( 0.000 1.181 0.000) 1.181 3.772 ( 0.000 0.427 0.000) 0.427 4.078 ( 0.000 0.808 0.000) 0.808 4.110 ( 0.000 2.334 0.000) 2.334 4.164 ( 0.000 -2.007 0.000) 2.007 4.232 ( 0.000 -1.912 0.000) 1.912 4.413 ( 0.000 4.031 0.000) 4.031 4.489 ( 0.000 4.349 0.000) 4.349 4.549 ( 0.000 -2.875 0.000) 2.875 4.558 ( 0.000 0.711 0.000) 0.711 4.680 ( 0.000 2.839 0.000) 2.839 4.748 ( 0.000 0.541 0.000) 0.541 4.788 ( 0.000 -0.768 0.000) 0.768 4.830 ( 0.000 -3.535 0.000) 3.535 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.20 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.643 -2.945 0.000) 3.015 0.747 ( -0.684 -3.564 0.000) 3.630 0.816 ( -1.574 1.504 0.000) 2.177 0.837 ( -1.185 0.760 0.000) 1.408 0.946 ( 2.020 1.827 0.000) 2.723 0.956 ( 0.193 0.995 0.000) 1.014 0.986 ( 1.156 1.786 0.000) 2.128 1.034 ( -0.051 -2.013 0.000) 2.013 1.044 ( 0.894 -1.387 0.000) 1.650 1.126 ( 4.726 -3.917 0.000) 6.138 1.218 ( -0.924 4.937 0.000) 5.023 1.327 ( -3.197 3.447 0.000) 4.702 1.367 ( -0.363 2.442 0.000) 2.469 1.368 ( 0.197 1.923 0.000) 1.934 1.467 ( 1.886 -0.558 0.000) 1.967 1.488 ( 2.005 0.006 0.000) 2.005 1.574 ( -1.028 3.176 0.000) 3.339 1.624 ( -0.686 0.872 0.000) 1.110 1.734 ( -3.877 2.447 0.000) 4.584 1.771 ( -3.431 3.498 0.000) 4.900 1.848 ( 0.394 2.395 0.000) 2.427 1.891 ( 0.129 0.867 0.000) 0.877 1.924 ( 2.700 2.596 0.000) 3.746 1.975 ( -0.823 -0.283 0.000) 0.870 1.998 ( -0.384 -5.019 0.000) 5.034 2.072 ( -0.490 -2.259 0.000) 2.311 2.248 ( 1.627 2.578 0.000) 3.049 2.269 ( -2.817 2.681 0.000) 3.889 2.284 ( -3.959 2.256 0.000) 4.557 2.301 ( 3.414 2.064 0.000) 3.990 2.348 ( -2.624 5.532 0.000) 6.122 2.398 ( -2.074 2.767 0.000) 3.458 2.451 ( 1.559 -0.973 0.000) 1.838 2.491 ( 1.137 -0.996 0.000) 1.512 2.530 ( 1.729 0.778 0.000) 1.897 2.556 ( 3.240 2.789 0.000) 4.275 2.749 ( -1.970 -0.386 0.000) 2.007 2.756 ( -4.621 -2.178 0.000) 5.108 2.760 ( -0.562 1.305 0.000) 1.421 2.858 ( -0.170 -0.275 0.000) 0.324 2.893 ( -4.389 -6.007 0.000) 7.439 3.041 ( 1.943 -8.516 0.000) 8.734 3.077 ( -1.860 -0.326 0.000) 1.889 3.144 ( -0.873 -2.780 0.000) 2.914 3.705 ( 0.986 5.002 0.000) 5.098 3.708 ( 0.239 4.846 0.000) 4.852 3.798 ( 2.247 0.455 0.000) 2.293 3.802 ( 2.080 0.073 0.000) 2.082 4.091 ( 1.126 1.204 0.000) 1.648 4.120 ( 0.839 2.505 0.000) 2.641 4.182 ( 1.432 -1.702 0.000) 2.224 4.236 ( 0.165 -1.466 0.000) 1.475 4.435 ( 1.820 3.395 0.000) 3.852 4.459 ( -2.023 4.931 0.000) 5.330 4.533 ( -1.467 -1.495 0.000) 2.095 4.572 ( 0.601 -0.266 0.000) 0.658 4.681 ( 0.036 2.704 0.000) 2.704 4.712 ( -1.948 1.588 0.000) 2.513 4.807 ( 0.644 -2.321 0.000) 2.409 4.818 ( -0.925 -3.470 0.000) 3.591 ======================= Grid point 27 (18/42) ======================= q-point: ( 0.40 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 1.630 -0.554 0.000) 1.721 0.757 ( 1.544 -0.660 0.000) 1.679 0.777 ( -1.918 0.844 0.000) 2.096 0.801 ( -2.066 0.400 0.000) 2.105 0.961 ( 0.279 1.149 0.000) 1.182 0.965 ( 0.074 1.724 0.000) 1.725 1.016 ( 1.025 -0.632 0.000) 1.204 1.030 ( -0.324 -2.021 0.000) 2.047 1.093 ( 3.270 3.652 0.000) 4.902 1.167 ( -3.391 5.527 0.000) 6.485 1.228 ( 4.020 -0.782 0.000) 4.095 1.285 ( -1.418 3.556 0.000) 3.828 1.366 ( 0.319 1.634 0.000) 1.664 1.371 ( 0.007 1.405 0.000) 1.405 1.499 ( 0.729 -1.704 0.000) 1.854 1.508 ( -0.064 -1.065 0.000) 1.067 1.572 ( 1.465 4.139 0.000) 4.390 1.623 ( 1.114 2.928 0.000) 3.133 1.638 ( -4.269 4.092 0.000) 5.913 1.682 ( -4.089 3.323 0.000) 5.269 1.874 ( 1.446 -1.150 0.000) 1.848 1.894 ( -0.215 -1.781 0.000) 1.794 1.954 ( 0.252 -1.498 0.000) 1.519 1.958 ( -0.517 -1.537 0.000) 1.622 2.046 ( 4.326 -0.434 0.000) 4.348 2.091 ( 2.961 0.283 0.000) 2.974 2.162 ( -6.101 1.753 0.000) 6.348 2.184 ( -4.797 1.533 0.000) 5.036 2.285 ( 1.702 3.191 0.000) 3.616 2.319 ( -1.241 3.732 0.000) 3.933 2.368 ( 0.116 0.222 0.000) 0.251 2.369 ( 1.921 -0.104 0.000) 1.924 2.480 ( 0.685 -2.740 0.000) 2.824 2.511 ( 2.063 -1.356 0.000) 2.469 2.542 ( -1.212 -0.880 0.000) 1.498 2.556 ( -3.598 -0.759 0.000) 3.678 2.687 ( -0.280 0.553 0.000) 0.620 2.702 ( -1.274 0.467 0.000) 1.357 2.792 ( 1.903 -0.542 0.000) 1.979 2.823 ( -1.783 -3.723 0.000) 4.128 2.887 ( 3.250 2.372 0.000) 4.024 2.991 ( -5.306 2.233 0.000) 5.757 3.077 ( 1.642 -8.284 0.000) 8.445 3.116 ( -1.773 -6.340 0.000) 6.583 3.725 ( 0.863 5.883 0.000) 5.946 3.728 ( 0.683 5.823 0.000) 5.863 3.836 ( 1.012 0.140 0.000) 1.022 3.837 ( 0.889 -0.015 0.000) 0.890 4.121 ( 1.459 2.235 0.000) 2.669 4.136 ( 0.305 2.713 0.000) 2.730 4.212 ( 1.170 -0.566 0.000) 1.300 4.232 ( -0.624 -0.381 0.000) 0.731 4.430 ( -0.047 4.765 0.000) 4.765 4.455 ( -1.309 3.155 0.000) 3.416 4.520 ( 1.741 0.034 0.000) 1.742 4.565 ( -1.455 -0.893 0.000) 1.707 4.681 ( 0.034 2.172 0.000) 2.173 4.685 ( -0.507 1.702 0.000) 1.776 4.803 ( -0.234 -3.506 0.000) 3.514 4.808 ( -0.390 -3.421 0.000) 3.443 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.000 -1.728 0.000) 1.728 0.678 ( 0.000 1.728 0.000) 1.728 0.856 ( 0.000 -0.378 0.000) 0.378 0.856 ( 0.000 0.378 0.000) 0.378 0.963 ( 0.000 -3.736 0.000) 3.736 0.963 ( 0.000 3.736 0.000) 3.736 0.986 ( 0.000 -2.200 0.000) 2.200 0.986 ( 0.000 2.200 0.000) 2.200 1.014 ( 0.000 -1.393 0.000) 1.393 1.014 ( 0.000 1.393 0.000) 1.393 1.329 ( 0.000 -3.807 0.000) 3.807 1.329 ( 0.000 3.807 0.000) 3.807 1.414 ( 0.000 -1.930 0.000) 1.930 1.414 ( 0.000 1.930 0.000) 1.930 1.435 ( 0.000 -1.502 0.000) 1.502 1.435 ( 0.000 1.502 0.000) 1.502 1.635 ( 0.000 -0.642 0.000) 0.642 1.635 ( 0.000 0.643 0.000) 0.643 1.811 ( 0.000 -1.374 0.000) 1.374 1.811 ( 0.000 1.374 0.000) 1.374 1.908 ( 0.000 -3.376 0.000) 3.376 1.908 ( 0.000 3.376 0.000) 3.376 1.960 ( 0.000 -2.538 0.000) 2.538 1.960 ( 0.000 2.538 0.000) 2.538 1.994 ( 0.000 -4.923 0.000) 4.923 1.994 ( 0.000 4.923 0.000) 4.923 2.270 ( 0.000 -1.355 0.000) 1.355 2.270 ( 0.000 1.355 0.000) 1.355 2.348 ( 0.000 -0.704 0.000) 0.704 2.348 ( 0.000 0.704 0.000) 0.704 2.457 ( 0.000 -0.469 0.000) 0.469 2.457 ( 0.000 0.469 0.000) 0.469 2.487 ( 0.000 -0.179 0.000) 0.179 2.487 ( 0.000 0.179 0.000) 0.179 2.512 ( 0.000 -0.427 0.000) 0.427 2.512 ( 0.000 0.427 0.000) 0.427 2.782 ( 0.000 -0.617 0.000) 0.617 2.782 ( 0.000 0.617 0.000) 0.617 2.815 ( 0.000 -4.101 0.000) 4.101 2.815 ( 0.000 4.101 0.000) 4.101 2.881 ( 0.000 -4.160 0.000) 4.160 2.881 ( 0.000 4.160 0.000) 4.160 3.116 ( 0.000 -2.324 0.000) 2.324 3.116 ( 0.000 2.324 0.000) 2.324 3.759 ( 0.000 -1.962 0.000) 1.962 3.759 ( 0.000 1.963 0.000) 1.963 3.764 ( 0.000 -1.275 0.000) 1.275 3.764 ( 0.000 1.275 0.000) 1.275 4.115 ( 0.000 -2.492 0.000) 2.492 4.115 ( 0.000 2.492 0.000) 2.492 4.174 ( 0.000 -3.492 0.000) 3.492 4.174 ( 0.000 3.492 0.000) 3.492 4.487 ( 0.000 -3.277 0.000) 3.277 4.487 ( 0.000 3.277 0.000) 3.277 4.549 ( 0.000 -1.633 0.000) 1.633 4.549 ( 0.000 1.633 0.000) 1.633 4.752 ( 0.000 -3.971 0.000) 3.971 4.752 ( 0.000 3.971 0.000) 3.971 4.767 ( 0.000 -1.164 0.000) 1.164 4.767 ( 0.000 1.164 0.000) 1.164 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 1.476 -1.138 0.000) 1.864 0.693 ( 1.476 1.138 0.000) 1.864 0.838 ( -1.570 -0.585 0.000) 1.675 0.838 ( -1.570 0.585 0.000) 1.675 0.987 ( 0.081 -2.086 0.000) 2.088 0.987 ( 0.081 2.086 0.000) 2.088 0.996 ( 0.765 -2.439 0.000) 2.556 0.996 ( 0.765 2.439 0.000) 2.556 1.044 ( 4.478 -3.319 0.000) 5.574 1.044 ( 4.478 3.319 0.000) 5.574 1.307 ( -1.539 -3.358 0.000) 3.694 1.307 ( -1.539 3.358 0.000) 3.694 1.425 ( 0.696 -2.883 0.000) 2.966 1.425 ( 0.696 2.883 0.000) 2.966 1.448 ( 0.669 -3.683 0.000) 3.744 1.448 ( 0.669 3.683 0.000) 3.744 1.624 ( -0.530 -1.406 0.000) 1.502 1.624 ( -0.530 1.406 0.000) 1.502 1.780 ( -2.745 -1.796 0.000) 3.280 1.780 ( -2.745 1.796 0.000) 3.280 1.907 ( -0.258 -3.480 0.000) 3.489 1.907 ( -0.258 3.480 0.000) 3.490 1.942 ( -1.572 -2.859 0.000) 3.263 1.942 ( -1.572 2.859 0.000) 3.263 2.003 ( 1.390 -4.214 0.000) 4.438 2.003 ( 1.390 4.214 0.000) 4.438 2.300 ( 2.323 -2.008 0.000) 3.071 2.300 ( 2.323 2.008 0.000) 3.071 2.302 ( -3.820 -0.443 0.000) 3.845 2.302 ( -3.820 0.443 0.000) 3.845 2.421 ( -3.687 -1.224 0.000) 3.885 2.421 ( -3.687 1.224 0.000) 3.885 2.458 ( 0.042 -1.554 0.000) 1.554 2.458 ( 0.042 1.554 0.000) 1.554 2.561 ( 1.440 -1.872 0.000) 2.361 2.561 ( 1.440 1.872 0.000) 2.361 2.755 ( -1.467 -1.450 0.000) 2.063 2.755 ( -1.467 1.450 0.000) 2.063 2.767 ( -3.071 -4.385 0.000) 5.353 2.767 ( -3.071 4.385 0.000) 5.353 2.906 ( 1.856 -4.644 0.000) 5.001 2.906 ( 1.856 4.644 0.000) 5.001 3.101 ( -1.754 -1.812 0.000) 2.522 3.101 ( -1.754 1.812 0.000) 2.522 3.781 ( 1.718 -2.353 0.000) 2.913 3.781 ( 1.718 2.353 0.000) 2.914 3.782 ( 1.470 -2.240 0.000) 2.679 3.782 ( 1.470 2.240 0.000) 2.679 4.134 ( 1.694 -2.663 0.000) 3.156 4.134 ( 1.694 2.663 0.000) 3.156 4.184 ( 0.811 -3.305 0.000) 3.403 4.184 ( 0.811 3.305 0.000) 3.403 4.493 ( 0.488 -2.408 0.000) 2.457 4.493 ( 0.488 2.408 0.000) 2.457 4.539 ( -0.859 -2.867 0.000) 2.993 4.539 ( -0.859 2.867 0.000) 2.993 4.746 ( -0.520 -3.552 0.000) 3.589 4.746 ( -0.520 3.552 0.000) 3.589 4.756 ( -0.893 -2.548 0.000) 2.700 4.756 ( -0.893 2.548 0.000) 2.700 ======================= Grid point 34 (21/42) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 2.512 -0.750 0.000) 2.621 0.738 ( 2.512 0.750 0.000) 2.621 0.793 ( -2.416 -0.763 0.000) 2.534 0.793 ( -2.416 0.763 0.000) 2.534 0.990 ( 0.222 -1.737 0.000) 1.751 0.990 ( 0.222 1.737 0.000) 1.751 0.996 ( -0.259 -1.346 0.000) 1.370 0.996 ( -0.259 1.346 0.000) 1.370 1.175 ( 6.132 -3.856 0.000) 7.244 1.175 ( 6.132 3.856 0.000) 7.244 1.268 ( -2.477 -3.859 0.000) 4.586 1.268 ( -2.477 3.859 0.000) 4.586 1.432 ( 0.166 -4.092 0.000) 4.095 1.432 ( 0.166 4.092 0.000) 4.095 1.446 ( -0.834 -4.450 0.000) 4.527 1.446 ( -0.834 4.450 0.000) 4.527 1.638 ( 2.046 -1.846 0.000) 2.755 1.638 ( 2.046 1.846 0.000) 2.755 1.705 ( -3.753 -1.819 0.000) 4.171 1.705 ( -3.753 1.819 0.000) 4.171 1.897 ( -0.375 -3.084 0.000) 3.107 1.897 ( -0.375 3.084 0.000) 3.107 1.906 ( -1.308 -2.812 0.000) 3.101 1.906 ( -1.308 2.812 0.000) 3.101 2.069 ( 4.685 -1.907 0.000) 5.058 2.069 ( 4.685 1.907 0.000) 5.058 2.191 ( -6.038 -0.864 0.000) 6.100 2.191 ( -6.038 0.864 0.000) 6.100 2.344 ( 1.233 -2.311 0.000) 2.619 2.344 ( 1.233 2.311 0.000) 2.619 2.363 ( -1.366 -0.983 0.000) 1.683 2.363 ( -1.366 0.983 0.000) 1.683 2.471 ( 1.781 -1.843 0.000) 2.563 2.471 ( 1.781 1.843 0.000) 2.563 2.535 ( -3.265 -1.020 0.000) 3.421 2.535 ( -3.265 1.020 0.000) 3.421 2.736 ( 0.044 -3.702 0.000) 3.703 2.736 ( 0.044 3.703 0.000) 3.703 2.740 ( -0.175 -2.916 0.000) 2.921 2.740 ( -0.175 2.916 0.000) 2.921 2.959 ( 3.133 -4.265 0.000) 5.292 2.959 ( 3.133 4.265 0.000) 5.292 3.037 ( -3.750 -2.424 0.000) 4.466 3.038 ( -3.750 2.424 0.000) 4.466 3.811 ( 0.896 -2.646 0.000) 2.793 3.811 ( 0.896 2.646 0.000) 2.793 3.813 ( 0.828 -2.571 0.000) 2.701 3.813 ( 0.828 2.571 0.000) 2.701 4.177 ( 1.835 -2.666 0.000) 3.236 4.177 ( 1.835 2.666 0.000) 3.236 4.197 ( 0.072 -2.745 0.000) 2.746 4.197 ( 0.072 2.746 0.000) 2.746 4.504 ( 0.476 -1.586 0.000) 1.656 4.504 ( 0.476 1.586 0.000) 1.656 4.518 ( -0.916 -3.544 0.000) 3.660 4.518 ( -0.916 3.544 0.000) 3.660 4.735 ( -0.309 -3.059 0.000) 3.074 4.735 ( -0.309 3.059 0.000) 3.074 4.738 ( -0.596 -3.260 0.000) 3.314 4.738 ( -0.596 3.260 0.000) 3.314 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 0.000 0.000 11.103) 11.103 0.283 ( 0.000 0.000 12.284) 12.284 0.472 ( 0.000 0.000 -7.945) 7.945 0.528 ( 0.000 0.000 -9.831) 9.831 0.536 ( 0.000 0.000 23.409) 23.409 0.807 ( 0.000 0.000 3.161) 3.161 0.835 ( 0.000 0.000 4.070) 4.070 0.874 ( 0.000 0.000 -3.085) 3.085 0.905 ( 0.000 0.000 -2.417) 2.417 0.947 ( 0.000 0.000 2.004) 2.004 0.995 ( 0.000 0.000 0.891) 0.891 0.995 ( 0.000 0.000 -5.250) 5.250 1.001 ( 0.000 0.000 -13.093) 13.093 1.010 ( 0.000 0.000 -0.508) 0.508 1.188 ( 0.000 0.000 -0.201) 0.201 1.263 ( 0.000 0.000 -4.935) 4.935 1.425 ( 0.000 0.000 2.740) 2.740 1.427 ( 0.000 0.000 0.504) 0.504 1.438 ( 0.000 0.000 -0.417) 0.417 1.467 ( 0.000 0.000 -0.295) 0.295 1.630 ( 0.000 0.000 5.394) 5.394 1.691 ( 0.000 0.000 -1.190) 1.190 1.899 ( 0.000 0.000 0.153) 0.153 1.903 ( 0.000 0.000 -0.200) 0.200 1.919 ( 0.000 0.000 4.914) 4.914 1.955 ( 0.000 0.000 3.647) 3.647 2.053 ( 0.000 0.000 0.393) 0.393 2.053 ( 0.000 0.000 -2.268) 2.268 2.061 ( 0.000 0.000 -0.321) 0.321 2.113 ( 0.000 0.000 -1.288) 1.288 2.116 ( 0.000 0.000 -0.594) 0.594 2.120 ( 0.000 0.000 -7.062) 7.062 2.377 ( 0.000 0.000 0.271) 0.271 2.382 ( 0.000 0.000 -0.199) 0.199 2.384 ( 0.000 0.000 0.492) 0.492 2.389 ( 0.000 0.000 0.573) 0.573 2.532 ( 0.000 0.000 0.248) 0.248 2.539 ( 0.000 0.000 -0.341) 0.341 2.648 ( 0.000 0.000 2.805) 2.805 2.707 ( 0.000 0.000 -2.216) 2.216 3.052 ( 0.000 0.000 8.362) 8.362 3.156 ( 0.000 0.000 2.408) 2.408 3.305 ( 0.000 0.000 -4.627) 4.627 3.353 ( 0.000 0.000 -5.880) 5.880 3.476 ( 0.000 0.000 0.334) 0.334 3.484 ( 0.000 0.000 -0.331) 0.331 3.875 ( 0.000 0.000 0.239) 0.239 3.881 ( 0.000 0.000 -0.233) 0.233 3.898 ( 0.000 0.000 4.242) 4.242 3.990 ( 0.000 0.000 -3.494) 3.494 4.103 ( 0.000 0.000 0.364) 0.364 4.115 ( 0.000 0.000 -0.713) 0.713 4.269 ( 0.000 0.000 0.175) 0.175 4.271 ( 0.000 0.000 -0.121) 0.121 4.357 ( 0.000 0.000 0.806) 0.806 4.368 ( 0.000 0.000 -0.157) 0.157 4.916 ( 0.000 0.000 4.021) 4.021 5.010 ( 0.000 0.000 -3.857) 3.857 5.141 ( 0.000 0.000 1.552) 1.552 5.174 ( 0.000 0.000 -1.269) 1.269 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 5.871 0.000 7.455) 9.489 0.434 ( 11.036 0.000 7.147) 13.148 0.488 ( 1.928 0.000 -7.908) 8.139 0.603 ( 6.121 0.000 -7.442) 9.636 0.686 ( 8.933 0.000 14.726) 17.224 0.770 ( -3.536 0.000 2.284) 4.210 0.852 ( 1.190 0.000 2.972) 3.202 0.857 ( -3.647 0.000 -4.833) 6.054 0.900 ( -0.922 0.000 -1.404) 1.680 0.952 ( 2.863 0.000 1.686) 3.323 0.968 ( -1.813 0.000 -2.680) 3.235 0.995 ( 0.284 0.000 0.141) 0.317 0.998 ( -0.913 0.000 -0.119) 0.921 1.104 ( 7.941 0.000 -9.718) 12.550 1.275 ( 5.561 0.000 -1.242) 5.698 1.297 ( 4.183 0.000 -3.294) 5.325 1.382 ( -2.398 0.000 2.653) 3.576 1.394 ( -2.868 0.000 0.298) 2.884 1.400 ( -3.209 0.000 -0.248) 3.219 1.425 ( -1.834 0.000 -0.989) 2.084 1.581 ( -3.163 0.000 6.561) 7.284 1.638 ( -2.107 0.000 1.815) 2.781 1.894 ( -5.241 0.000 2.365) 5.750 1.914 ( 1.338 0.000 0.144) 1.345 1.919 ( 1.402 0.000 -0.249) 1.424 1.945 ( -4.202 0.000 0.690) 4.258 2.009 ( -4.295 0.000 0.166) 4.298 2.037 ( -1.278 0.000 0.689) 1.452 2.052 ( -0.983 0.000 -0.553) 1.128 2.071 ( 1.165 0.000 -3.467) 3.657 2.117 ( 0.922 0.000 -1.111) 1.444 2.137 ( 0.820 0.000 -2.455) 2.588 2.355 ( -1.729 0.000 0.401) 1.775 2.365 ( -1.595 0.000 -0.406) 1.646 2.404 ( 3.995 0.000 5.411) 6.726 2.523 ( -0.454 0.000 0.449) 0.639 2.534 ( -0.340 0.000 -0.463) 0.574 2.560 ( 4.632 0.000 -8.989) 10.112 2.629 ( -1.589 0.000 2.490) 2.953 2.687 ( -1.645 0.000 -2.484) 2.980 3.091 ( 3.217 0.000 7.509) 8.169 3.246 ( 6.075 0.000 0.860) 6.136 3.298 ( 1.179 0.000 -2.570) 2.827 3.390 ( -1.129 0.000 -2.582) 2.818 3.530 ( 4.520 0.000 0.218) 4.526 3.535 ( 4.305 0.000 -0.218) 4.311 3.847 ( -2.491 0.000 0.211) 2.500 3.853 ( -2.553 0.000 -0.207) 2.561 3.947 ( -0.192 0.000 0.618) 0.647 3.995 ( 4.820 0.000 -5.297) 7.162 4.108 ( -0.278 0.000 0.782) 0.830 4.144 ( 2.120 0.000 -1.948) 2.879 4.225 ( -1.829 0.000 0.935) 2.054 4.257 ( -1.768 0.000 -2.385) 2.969 4.399 ( 2.291 0.000 0.270) 2.307 4.424 ( 3.806 0.000 -2.102) 4.348 4.894 ( -1.785 0.000 4.668) 4.998 4.975 ( -4.568 0.000 0.719) 4.624 5.049 ( -3.627 0.000 3.274) 4.886 5.105 ( -3.159 0.000 -0.786) 3.255 ======================= Grid point 67 (24/42) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 7.564 0.000 2.380) 7.929 0.545 ( 1.691 0.000 -2.022) 2.636 0.672 ( 9.878 0.000 2.951) 10.309 0.675 ( -2.488 0.000 -2.774) 3.726 0.740 ( -5.953 0.000 -6.381) 8.726 0.746 ( 6.089 0.000 -3.276) 6.915 0.820 ( 3.352 0.000 3.662) 4.965 0.835 ( -4.369 0.000 0.840) 4.449 0.851 ( -3.159 0.000 -0.463) 3.193 0.890 ( -3.484 0.000 -2.230) 4.136 0.998 ( 1.259 0.000 0.588) 1.389 1.010 ( 0.642 0.000 -0.413) 0.764 1.143 ( 10.571 0.000 7.103) 12.736 1.264 ( 5.003 0.000 -2.908) 5.787 1.316 ( -2.915 0.000 3.711) 4.719 1.324 ( -2.642 0.000 0.019) 2.642 1.325 ( -2.766 0.000 -0.054) 2.767 1.353 ( 0.482 0.000 0.041) 0.483 1.414 ( 3.800 0.000 0.816) 3.886 1.476 ( 5.391 0.000 -3.370) 6.358 1.512 ( -1.866 0.000 4.426) 4.804 1.592 ( -1.171 0.000 -2.338) 2.615 1.721 ( -7.392 0.000 1.397) 7.523 1.768 ( -8.858 0.000 -2.437) 9.187 1.950 ( 1.741 0.000 0.123) 1.746 1.957 ( 1.717 0.000 -0.558) 1.805 2.005 ( -1.275 0.000 0.854) 1.535 2.020 ( -1.838 0.000 -0.399) 1.881 2.028 ( 2.654 0.000 1.980) 3.312 2.081 ( -1.379 0.000 -1.848) 2.306 2.121 ( 0.599 0.000 -0.787) 0.989 2.140 ( -0.548 0.000 -1.700) 1.786 2.322 ( -0.890 0.000 0.241) 0.922 2.327 ( -1.353 0.000 -0.220) 1.371 2.492 ( 3.907 0.000 4.387) 5.875 2.522 ( 0.227 0.000 0.238) 0.329 2.528 ( -0.282 0.000 -0.267) 0.389 2.569 ( -3.013 0.000 2.378) 3.838 2.618 ( 1.216 0.000 -5.719) 5.847 2.650 ( -1.653 0.000 -3.911) 4.246 3.185 ( 5.233 0.000 7.114) 8.832 3.301 ( -4.641 0.000 2.988) 5.520 3.339 ( 1.134 0.000 -3.219) 3.413 3.343 ( 1.659 0.000 0.675) 1.791 3.645 ( 5.397 0.000 0.026) 5.397 3.645 ( 5.218 0.000 -0.026) 5.218 3.772 ( -4.182 0.000 0.122) 4.183 3.775 ( -4.330 0.000 -0.120) 4.332 3.973 ( 2.673 0.000 2.214) 3.471 4.032 ( -1.872 0.000 -0.982) 2.114 4.136 ( 2.616 0.000 -1.717) 3.129 4.172 ( -0.003 0.000 -2.698) 2.698 4.196 ( -0.387 0.000 0.035) 0.389 4.218 ( -1.649 0.000 -2.196) 2.746 4.448 ( 2.028 0.000 -2.769) 3.432 4.472 ( 0.310 0.000 -4.480) 4.491 4.863 ( -0.503 0.000 5.950) 5.971 4.884 ( -2.567 0.000 6.242) 6.749 5.027 ( 0.156 0.000 -1.562) 1.570 5.048 ( -1.863 0.000 -1.996) 2.731 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 0.000 6.882 8.575) 10.995 0.385 ( 0.000 10.033 6.415) 11.908 0.531 ( 0.000 5.033 -5.394) 7.378 0.568 ( 0.000 3.280 -9.862) 10.393 0.726 ( 0.000 13.726 15.289) 20.547 0.837 ( 0.000 3.146 2.012) 3.734 0.886 ( 0.000 3.659 2.247) 4.294 0.896 ( 0.000 2.485 -1.580) 2.945 0.944 ( 0.000 1.298 2.070) 2.443 0.958 ( 0.000 3.894 -1.518) 4.180 0.984 ( 0.000 -0.624 -2.319) 2.401 1.040 ( 0.000 4.088 -5.913) 7.189 1.074 ( 0.000 3.838 -0.724) 3.906 1.084 ( 0.000 7.284 -1.261) 7.392 1.220 ( 0.000 4.609 -3.812) 5.981 1.257 ( 0.000 0.291 -3.997) 4.008 1.408 ( 0.000 -1.789 3.151) 3.623 1.462 ( 0.000 -0.503 -1.089) 1.199 1.485 ( 0.000 -3.600 2.313) 4.279 1.491 ( 0.000 2.073 0.600) 2.158 1.564 ( 0.000 5.400 2.154) 5.814 1.598 ( 0.000 2.995 0.310) 3.011 1.910 ( 0.000 -0.088 1.125) 1.128 1.913 ( 0.000 0.926 2.317) 2.495 1.962 ( 0.000 -0.325 0.738) 0.806 1.988 ( 0.000 2.639 3.474) 4.363 2.021 ( 0.000 -4.290 0.861) 4.375 2.039 ( 0.000 -4.792 -0.560) 4.825 2.045 ( 0.000 -0.573 -2.423) 2.489 2.089 ( 0.000 1.715 -0.860) 1.919 2.116 ( 0.000 3.342 -1.056) 3.505 2.138 ( 0.000 1.265 -4.864) 5.026 2.377 ( 0.000 0.802 0.112) 0.810 2.381 ( 0.000 0.923 0.188) 0.942 2.459 ( 0.000 3.572 0.760) 3.652 2.474 ( 0.000 1.734 -0.294) 1.759 2.546 ( 0.000 5.666 1.426) 5.843 2.576 ( 0.000 2.083 -0.539) 2.151 2.712 ( 0.000 4.621 1.192) 4.772 2.741 ( 0.000 4.074 -1.380) 4.301 3.071 ( 0.000 0.548 6.207) 6.232 3.089 ( 0.000 -2.447 -0.066) 2.448 3.123 ( 0.000 -8.365 -1.938) 8.586 3.216 ( 0.000 -3.094 -5.514) 6.323 3.787 ( 0.000 14.063 1.070) 14.103 3.857 ( 0.000 -0.661 2.701) 2.781 3.882 ( 0.000 16.276 -7.406) 17.882 3.903 ( 0.000 0.630 -2.587) 2.662 3.946 ( 0.000 4.825 0.598) 4.862 3.981 ( 0.000 2.693 -2.941) 3.987 4.085 ( 0.000 -1.557 -0.022) 1.557 4.090 ( 0.000 -2.501 -0.513) 2.553 4.260 ( 0.000 -1.092 0.057) 1.093 4.273 ( 0.000 0.055 -1.516) 1.517 4.326 ( 0.000 -2.554 0.971) 2.732 4.342 ( 0.000 -1.451 -0.748) 1.633 4.898 ( 0.000 -1.928 3.818) 4.277 4.986 ( 0.000 -2.450 -3.688) 4.427 5.018 ( 0.000 -9.666 7.113) 12.001 5.072 ( 0.000 -5.547 0.108) 5.548 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.20 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 2.901 4.244 8.672) 10.081 0.446 ( 5.378 4.568 5.923) 9.213 0.527 ( 1.808 3.553 -4.823) 6.257 0.641 ( 4.986 3.119 -7.913) 9.859 0.789 ( -4.107 2.623 1.404) 5.071 0.822 ( 3.206 6.526 5.470) 9.099 0.866 ( -3.396 1.375 -3.149) 4.831 0.890 ( 0.024 3.157 2.649) 4.121 0.933 ( -1.852 2.102 -1.166) 3.034 0.962 ( -1.047 1.038 -2.729) 3.102 0.992 ( 5.417 4.950 3.754) 8.243 1.051 ( -0.125 4.275 -0.190) 4.281 1.084 ( 1.865 6.915 0.566) 7.184 1.145 ( 4.934 4.032 -3.981) 7.513 1.278 ( 2.978 1.145 -1.325) 3.454 1.298 ( 4.036 1.686 -3.449) 5.570 1.368 ( -2.384 -1.039 2.696) 3.746 1.412 ( -1.829 -0.156 -1.126) 2.154 1.484 ( -0.602 1.312 2.061) 2.516 1.509 ( -0.440 5.845 -0.879) 5.927 1.539 ( -1.397 4.160 2.860) 5.238 1.588 ( -0.615 -0.363 -0.206) 0.744 1.870 ( -4.851 -0.835 0.945) 5.013 1.885 ( -2.636 -1.104 0.061) 2.858 1.948 ( 0.667 0.269 3.021) 3.106 1.982 ( -0.046 3.745 1.274) 3.957 2.022 ( -0.782 0.016 -1.189) 1.423 2.036 ( -0.172 -0.710 -1.405) 1.584 2.066 ( 0.982 -0.180 -0.720) 1.231 2.093 ( -1.489 3.339 -0.598) 3.705 2.114 ( 0.792 0.153 -1.443) 1.653 2.121 ( 0.478 0.244 -2.075) 2.144 2.358 ( 1.117 0.646 3.280) 3.525 2.414 ( -0.574 2.213 -1.286) 2.623 2.495 ( 1.671 3.048 0.166) 3.480 2.515 ( 0.233 4.319 -1.378) 4.539 2.569 ( 1.522 1.941 2.087) 3.231 2.615 ( 3.655 1.685 -2.418) 4.695 2.687 ( -1.438 5.600 1.006) 5.868 2.726 ( -1.190 5.229 -1.968) 5.713 3.074 ( 0.583 -0.322 5.994) 6.031 3.117 ( 2.779 -6.904 1.569) 7.605 3.147 ( 1.289 -9.255 -1.017) 9.400 3.227 ( 1.529 -4.788 -5.844) 7.709 3.766 ( -0.773 9.701 1.819) 9.900 3.790 ( -3.184 8.319 0.726) 8.937 3.902 ( 0.902 4.119 0.266) 4.225 3.914 ( -1.792 6.027 0.025) 6.288 3.952 ( -0.541 2.699 -0.163) 2.758 4.017 ( 4.386 3.803 -7.324) 9.346 4.086 ( -0.067 -1.795 0.562) 1.882 4.116 ( 1.875 -2.607 -1.799) 3.681 4.220 ( -1.992 -0.363 0.828) 2.187 4.249 ( -1.747 -0.616 -2.125) 2.819 4.369 ( 2.609 -2.911 0.490) 3.940 4.392 ( 3.016 -2.211 -2.331) 4.407 4.871 ( -2.280 -2.312 4.011) 5.161 4.905 ( -5.210 -6.042 5.519) 9.701 5.012 ( -0.206 -2.436 -0.282) 2.461 5.054 ( -1.566 -4.186 -1.322) 4.660 ======================= Grid point 72 (27/42) ======================= q-point: ( 0.40 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 8.180 2.104 2.159) 8.718 0.555 ( 4.308 0.909 -1.351) 4.605 0.624 ( 3.557 -1.199 4.820) 6.109 0.696 ( -1.046 1.081 -1.669) 2.247 0.735 ( -1.952 0.070 -4.470) 4.878 0.766 ( 0.099 2.382 -5.761) 6.235 0.843 ( -3.209 1.014 2.083) 3.958 0.860 ( -1.494 2.573 -0.451) 3.009 0.888 ( -0.672 2.702 0.881) 2.920 0.928 ( -2.308 2.473 -1.704) 3.788 1.049 ( 0.819 4.295 1.017) 4.489 1.058 ( 0.340 4.145 0.502) 4.189 1.207 ( 5.748 5.428 2.484) 8.287 1.238 ( 2.944 -0.042 -0.521) 2.990 1.284 ( -1.315 1.027 2.781) 3.243 1.322 ( -2.346 0.832 0.311) 2.509 1.385 ( 2.990 0.441 -0.323) 3.039 1.410 ( 1.797 -0.624 -1.249) 2.276 1.462 ( -1.669 1.053 1.526) 2.495 1.480 ( -2.494 1.147 0.147) 2.749 1.564 ( 4.404 9.220 1.049) 10.272 1.608 ( 2.994 6.126 -2.090) 7.131 1.744 ( -5.381 2.862 1.298) 6.231 1.783 ( -6.125 2.575 -1.729) 6.866 1.977 ( 1.907 0.432 1.548) 2.494 2.001 ( 1.345 3.319 0.150) 3.584 2.017 ( -0.647 1.518 -0.041) 1.651 2.023 ( -0.491 0.370 -1.170) 1.322 2.062 ( -0.769 2.710 0.189) 2.824 2.076 ( -0.847 0.440 -1.151) 1.495 2.111 ( 0.250 -0.486 -0.621) 0.827 2.127 ( -0.474 -0.870 -1.577) 1.863 2.396 ( 2.009 3.884 0.994) 4.484 2.416 ( 0.340 5.679 -0.771) 5.741 2.500 ( -0.359 1.705 0.673) 1.867 2.512 ( -0.666 -0.625 -0.267) 0.952 2.585 ( 0.371 4.273 3.407) 5.478 2.605 ( -1.900 5.184 3.510) 6.542 2.697 ( 0.495 5.156 -4.710) 7.001 2.706 ( -0.500 7.240 -4.104) 8.337 3.106 ( 2.080 -6.528 4.254) 8.065 3.142 ( -0.842 -10.611 1.859) 10.806 3.209 ( 3.784 -7.213 0.941) 8.199 3.254 ( -0.102 -6.566 -2.294) 6.956 3.747 ( -0.383 4.999 0.879) 5.090 3.756 ( -0.559 4.744 0.041) 4.777 3.874 ( -0.776 7.480 0.566) 7.541 3.892 ( -1.764 8.600 -1.013) 8.837 3.984 ( 3.126 2.135 2.562) 4.571 4.041 ( -1.709 1.283 -0.067) 2.138 4.122 ( 2.405 -0.954 -3.091) 4.031 4.145 ( 0.511 -2.561 -2.970) 3.955 4.189 ( -0.485 -0.404 0.436) 0.767 4.211 ( -1.742 -0.382 -1.800) 2.533 4.419 ( 1.774 -2.758 -1.725) 3.706 4.434 ( 0.630 -3.150 -3.193) 4.529 4.822 ( -1.505 -3.531 4.876) 6.206 4.825 ( -1.853 -4.759 5.844) 7.762 5.011 ( 0.173 -1.507 -1.569) 2.183 5.023 ( -1.028 -2.138 -1.910) 3.046 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 0.000 10.215 2.542) 10.526 0.590 ( 0.000 8.999 1.787) 9.174 0.642 ( 0.000 5.233 -1.520) 5.449 0.654 ( 0.000 5.306 -7.015) 8.796 0.891 ( 0.000 3.506 2.707) 4.429 0.940 ( 0.000 2.215 -2.195) 3.118 0.953 ( 0.000 6.081 1.865) 6.360 0.965 ( 0.000 2.398 3.640) 4.359 0.991 ( 0.000 1.761 -0.803) 1.935 1.028 ( 0.000 4.053 -1.517) 4.328 1.075 ( 0.000 8.871 3.462) 9.523 1.114 ( 0.000 2.041 1.344) 2.443 1.152 ( 0.000 4.599 -0.850) 4.677 1.189 ( 0.000 1.594 -4.186) 4.479 1.306 ( 0.000 -1.323 1.471) 1.979 1.318 ( 0.000 3.709 0.130) 3.711 1.394 ( 0.000 4.743 -0.251) 4.750 1.395 ( 0.000 -0.449 0.459) 0.642 1.527 ( 0.000 6.919 0.578) 6.943 1.560 ( 0.000 7.494 -2.240) 7.822 1.751 ( 0.000 6.870 0.069) 6.870 1.754 ( 0.000 8.808 -0.106) 8.809 1.903 ( 0.000 -1.178 0.058) 1.179 1.910 ( 0.000 0.896 -0.500) 1.026 1.935 ( 0.000 -2.474 0.496) 2.524 1.940 ( 0.000 -3.348 0.338) 3.365 1.981 ( 0.000 2.032 2.818) 3.474 2.044 ( 0.000 0.767 -1.908) 2.057 2.063 ( 0.000 4.665 2.206) 5.160 2.128 ( 0.000 2.007 -2.909) 3.534 2.185 ( 0.000 3.400 0.629) 3.458 2.212 ( 0.000 5.158 -1.446) 5.356 2.413 ( 0.000 1.095 1.064) 1.527 2.420 ( 0.000 1.342 0.201) 1.357 2.447 ( 0.000 -0.766 0.926) 1.201 2.449 ( 0.000 -1.649 0.910) 1.884 2.606 ( 0.000 0.487 0.861) 0.989 2.667 ( 0.000 1.366 -4.600) 4.799 2.847 ( 0.000 9.725 1.681) 9.869 2.884 ( 0.000 9.110 -1.362) 9.212 2.935 ( 0.000 -6.498 1.928) 6.778 3.025 ( 0.000 -3.330 -5.381) 6.328 3.182 ( 0.000 5.511 3.596) 6.580 3.222 ( 0.000 2.940 0.382) 2.965 3.741 ( 0.000 -6.067 2.033) 6.399 3.783 ( 0.000 -7.850 -1.069) 7.922 3.975 ( 0.000 -3.121 1.362) 3.405 4.002 ( 0.000 -5.670 -0.568) 5.698 4.063 ( 0.000 6.612 0.263) 6.618 4.089 ( 0.000 6.535 -1.252) 6.654 4.114 ( 0.000 5.019 -1.026) 5.123 4.115 ( 0.000 4.535 -2.630) 5.242 4.219 ( 0.000 -2.285 -0.187) 2.292 4.228 ( 0.000 -3.282 -0.470) 3.315 4.310 ( 0.000 2.818 2.364) 3.678 4.389 ( 0.000 5.169 -6.011) 7.928 4.821 ( 0.000 -4.939 4.922) 6.973 4.897 ( 0.000 -5.755 -2.365) 6.222 4.899 ( 0.000 -2.604 5.479) 6.067 4.980 ( 0.000 -3.089 -1.852) 3.602 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.20 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -2.647 9.481 3.967) 10.613 0.578 ( -0.321 6.383 -1.702) 6.614 0.632 ( 2.069 6.937 1.257) 7.347 0.722 ( 3.200 4.582 -5.144) 7.596 0.851 ( -4.286 3.314 0.234) 5.422 0.894 ( -3.380 2.585 -2.735) 5.058 0.914 ( -2.095 2.432 1.705) 3.635 0.948 ( -1.905 1.615 2.002) 3.201 0.962 ( -1.210 1.822 0.394) 2.223 1.020 ( -1.120 3.428 -2.265) 4.259 1.128 ( 2.395 6.829 1.555) 7.402 1.143 ( -0.550 3.573 1.024) 3.757 1.167 ( 4.316 1.634 2.039) 5.045 1.228 ( 2.994 1.667 -3.271) 4.737 1.333 ( 1.525 -0.362 2.039) 2.572 1.354 ( 2.139 4.236 0.728) 4.801 1.387 ( -0.034 4.004 -0.290) 4.015 1.395 ( -0.042 1.554 -0.325) 1.588 1.504 ( -2.075 4.149 1.369) 4.837 1.548 ( -2.147 2.982 -2.196) 4.281 1.728 ( -0.025 8.460 -0.355) 8.468 1.729 ( 0.632 8.462 -0.452) 8.498 1.888 ( -0.602 3.344 1.319) 3.645 1.912 ( 0.072 4.340 -0.188) 4.344 1.971 ( 1.247 1.751 1.197) 2.461 2.000 ( 3.151 -1.146 -0.948) 3.485 2.012 ( 2.685 -0.937 0.979) 3.007 2.052 ( 0.221 1.464 -1.912) 2.418 2.070 ( 0.991 2.978 1.458) 3.460 2.120 ( -0.505 1.540 -2.491) 2.972 2.162 ( -1.739 3.198 0.879) 3.745 2.188 ( -1.997 4.440 -1.360) 5.054 2.385 ( 0.426 1.479 2.430) 2.876 2.426 ( 0.771 -0.810 -0.664) 1.300 2.487 ( 1.898 -1.416 1.634) 2.877 2.522 ( 2.074 -1.013 -1.255) 2.628 2.637 ( 4.098 0.057 0.819) 4.179 2.675 ( 1.058 3.293 -2.640) 4.351 2.837 ( -0.976 8.375 1.821) 8.626 2.873 ( -0.863 8.138 -1.166) 8.267 2.953 ( 1.547 -5.050 3.619) 6.402 3.060 ( 2.116 -4.157 -3.197) 5.655 3.129 ( -3.286 4.317 1.469) 5.621 3.193 ( -2.955 3.178 -2.005) 4.781 3.762 ( 1.641 -5.059 0.980) 5.408 3.780 ( -0.098 -5.501 -0.230) 5.507 3.939 ( -3.916 -4.376 1.264) 6.006 3.981 ( -0.680 -5.624 -1.846) 5.958 4.054 ( -0.352 7.165 1.474) 7.324 4.093 ( 0.661 3.666 -0.508) 3.760 4.107 ( 0.260 3.699 -0.577) 3.753 4.140 ( 0.782 4.127 -3.111) 5.227 4.211 ( -0.887 -0.541 0.476) 1.143 4.231 ( 0.036 -1.218 -1.229) 1.730 4.336 ( 2.020 2.231 1.808) 3.511 4.393 ( 0.250 3.123 -4.211) 5.249 4.782 ( -3.197 -4.833 5.731) 8.150 4.813 ( -3.399 -3.504 2.027) 5.286 4.953 ( 1.381 -3.247 -0.558) 3.572 4.978 ( -0.176 -2.903 -1.746) 3.392 ======================= Grid point 77 (30/42) ======================= q-point: ( 0.40 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 6.192 2.421 3.745) 7.631 0.598 ( 2.093 2.600 -2.836) 4.380 0.676 ( -1.093 4.984 1.685) 5.373 0.703 ( -5.850 1.521 -0.382) 6.057 0.789 ( 0.709 3.957 -0.453) 4.045 0.845 ( 0.957 5.097 -4.836) 7.091 0.874 ( -2.716 1.810 3.304) 4.644 0.906 ( -1.715 2.061 -0.117) 2.684 0.933 ( -0.256 1.884 -0.374) 1.938 0.975 ( -2.840 2.351 -2.692) 4.565 1.139 ( 0.694 3.620 1.740) 4.076 1.156 ( -0.155 4.782 0.213) 4.789 1.249 ( 3.206 0.172 1.452) 3.524 1.281 ( 1.084 1.994 -1.040) 2.497 1.353 ( -0.190 2.171 1.583) 2.694 1.366 ( -1.056 4.650 0.840) 4.842 1.394 ( 0.685 0.500 -0.767) 1.144 1.402 ( 0.666 1.442 -0.974) 1.864 1.466 ( -0.391 2.284 0.741) 2.433 1.492 ( -2.117 1.008 -1.427) 2.745 1.773 ( 3.353 8.193 0.684) 8.879 1.793 ( 2.975 6.284 -0.947) 7.017 1.871 ( -0.618 9.909 1.616) 10.059 1.898 ( -1.678 8.051 -0.179) 8.226 1.995 ( 1.186 2.426 0.615) 2.770 2.024 ( -0.988 1.699 -0.730) 2.096 2.057 ( 1.347 1.212 -1.002) 2.071 2.061 ( 0.792 2.521 -0.479) 2.685 2.095 ( 1.064 1.818 -0.089) 2.109 2.114 ( -0.384 1.352 -1.242) 1.876 2.124 ( -1.211 2.364 0.338) 2.677 2.139 ( -2.042 2.941 -0.742) 3.656 2.428 ( 3.118 0.330 1.698) 3.566 2.463 ( 2.030 0.138 -1.084) 2.305 2.494 ( -1.500 -1.172 0.917) 2.113 2.509 ( -1.692 -0.494 -0.567) 1.852 2.717 ( 3.015 5.803 1.938) 6.821 2.750 ( 3.471 1.711 -0.590) 3.915 2.805 ( -1.323 7.283 2.629) 7.855 2.843 ( -2.052 3.636 -0.689) 4.231 2.990 ( 1.969 -1.557 3.529) 4.330 3.048 ( -2.957 0.045 2.692) 3.999 3.110 ( 0.916 -1.335 -4.539) 4.820 3.134 ( -1.526 -1.760 -3.149) 3.917 3.778 ( 0.487 -1.462 0.721) 1.701 3.793 ( -0.138 -0.480 -0.484) 0.695 3.885 ( 0.133 -7.403 0.439) 7.417 3.931 ( -2.978 -6.190 -3.166) 7.564 4.080 ( 1.544 3.972 1.371) 4.477 4.099 ( -0.223 3.320 -0.161) 3.332 4.121 ( 1.021 1.965 -0.054) 2.215 4.142 ( -0.595 2.031 -1.610) 2.659 4.198 ( 0.280 1.710 0.506) 1.805 4.220 ( -1.109 1.652 -1.494) 2.488 4.376 ( 1.390 0.829 0.741) 1.780 4.393 ( -0.304 0.398 -0.991) 1.110 4.732 ( -0.745 -3.585 4.298) 5.646 4.751 ( -2.203 -3.083 2.227) 4.395 4.969 ( 0.311 -2.526 -1.389) 2.899 4.974 ( -0.192 -2.582 -1.612) 3.050 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 6.641 0.251) 6.645 0.732 ( 0.000 4.994 -0.074) 4.994 0.741 ( 0.000 6.303 0.247) 6.308 0.777 ( 0.000 6.570 -3.488) 7.439 0.958 ( 0.000 2.978 0.030) 2.978 0.971 ( 0.000 -2.126 2.766) 3.489 0.975 ( 0.000 0.820 -0.284) 0.867 1.003 ( 0.000 -1.073 1.401) 1.765 1.012 ( 0.000 -1.505 -0.687) 1.655 1.077 ( 0.000 0.870 -3.375) 3.485 1.162 ( 0.000 0.261 2.558) 2.571 1.214 ( 0.000 3.837 -2.197) 4.421 1.217 ( 0.000 6.248 1.046) 6.335 1.234 ( 0.000 4.836 -0.866) 4.913 1.332 ( 0.000 3.796 1.029) 3.933 1.345 ( 0.000 1.724 0.037) 1.724 1.459 ( 0.000 4.589 3.043) 5.506 1.517 ( 0.000 6.752 -2.027) 7.050 1.708 ( 0.000 3.706 0.589) 3.752 1.718 ( 0.000 7.215 -0.139) 7.216 1.794 ( 0.000 -1.187 0.314) 1.228 1.803 ( 0.000 0.899 -0.332) 0.958 1.872 ( 0.000 -0.805 0.465) 0.930 1.882 ( 0.000 -0.417 -0.362) 0.552 2.010 ( 0.000 8.243 1.477) 8.374 2.050 ( 0.000 4.824 1.491) 5.049 2.053 ( 0.000 7.610 -2.104) 7.895 2.085 ( 0.000 4.156 -1.400) 4.385 2.170 ( 0.000 5.551 0.650) 5.589 2.186 ( 0.000 3.848 -0.800) 3.930 2.231 ( 0.000 -0.407 1.435) 1.492 2.262 ( 0.000 -2.735 -0.954) 2.897 2.381 ( 0.000 1.208 1.105) 1.637 2.407 ( 0.000 0.439 -1.120) 1.203 2.478 ( 0.000 1.586 1.228) 2.006 2.492 ( 0.000 1.095 -0.200) 1.113 2.639 ( 0.000 4.221 -0.439) 4.244 2.654 ( 0.000 -0.014 -1.849) 1.849 2.838 ( 0.000 -2.933 3.688) 4.713 2.957 ( 0.000 -0.885 -6.675) 6.733 3.059 ( 0.000 6.739 -0.022) 6.739 3.067 ( 0.000 7.525 -0.595) 7.548 3.247 ( 0.000 -0.712 2.652) 2.746 3.257 ( 0.000 -1.389 2.400) 2.773 3.637 ( 0.000 -2.685 0.126) 2.688 3.642 ( 0.000 -4.269 -0.266) 4.277 3.859 ( 0.000 -6.343 0.226) 6.347 3.862 ( 0.000 -7.131 0.018) 7.131 4.108 ( 0.000 -1.746 0.017) 1.746 4.121 ( 0.000 -2.433 -1.176) 2.702 4.197 ( 0.000 2.998 0.294) 3.012 4.205 ( 0.000 1.754 1.083) 2.062 4.212 ( 0.000 4.708 -0.492) 4.734 4.242 ( 0.000 5.192 -1.476) 5.398 4.424 ( 0.000 6.173 1.570) 6.369 4.491 ( 0.000 4.241 -4.729) 6.352 4.737 ( 0.000 -3.303 3.599) 4.885 4.793 ( 0.000 -4.059 -1.640) 4.378 4.861 ( 0.000 -1.459 3.779) 4.051 4.927 ( 0.000 -2.358 -1.938) 3.052 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.20 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -3.450 8.111 0.074) 8.815 0.692 ( -1.925 5.056 -1.424) 5.594 0.777 ( 1.969 6.473 1.310) 6.891 0.810 ( 0.482 3.643 -1.666) 4.034 0.887 ( -4.589 -0.954 0.602) 4.726 0.925 ( -3.401 -0.450 -2.202) 4.077 0.961 ( -1.294 2.351 1.417) 3.034 0.974 ( -0.349 2.292 0.510) 2.374 1.005 ( -1.449 1.643 1.517) 2.665 1.079 ( -1.513 1.993 -3.512) 4.312 1.167 ( 0.385 -0.291 3.378) 3.413 1.186 ( 1.418 1.061 1.167) 2.121 1.246 ( 0.535 4.844 -0.883) 4.953 1.267 ( 2.189 3.399 -2.792) 4.913 1.368 ( 2.521 3.013 1.271) 4.129 1.387 ( 2.688 2.193 -0.348) 3.486 1.455 ( -0.442 3.757 2.504) 4.536 1.501 ( -1.465 5.696 -1.539) 6.079 1.608 ( -5.502 2.374 0.075) 5.992 1.613 ( -5.289 4.352 -0.250) 6.853 1.843 ( 2.334 2.323 0.767) 3.381 1.859 ( 2.342 4.878 -0.461) 5.431 1.917 ( 2.890 -1.411 0.670) 3.286 1.938 ( 3.421 -2.031 -1.008) 4.105 2.048 ( 1.717 6.842 0.539) 7.074 2.060 ( 1.130 4.591 0.210) 4.733 2.080 ( 1.643 6.897 -0.267) 7.095 2.095 ( 0.480 3.801 -0.641) 3.885 2.155 ( -0.189 4.139 0.722) 4.206 2.177 ( -0.570 2.396 -0.810) 2.592 2.209 ( 0.118 2.543 1.457) 2.933 2.246 ( -1.580 0.208 -1.403) 2.123 2.409 ( 1.785 1.654 0.397) 2.466 2.412 ( 1.345 1.416 0.233) 1.967 2.489 ( 0.673 0.842 1.312) 1.698 2.513 ( 0.464 -0.454 -1.210) 1.373 2.662 ( 2.452 3.198 -0.110) 4.031 2.680 ( 2.349 -0.513 -1.728) 2.961 2.857 ( 1.616 -1.882 4.649) 5.270 2.967 ( 0.135 -2.603 -4.101) 4.860 2.999 ( -4.819 2.298 1.283) 5.491 3.037 ( -2.705 4.990 -0.794) 5.731 3.226 ( -0.343 4.227 1.926) 4.658 3.283 ( 0.660 3.257 -1.762) 3.762 3.636 ( 0.214 -5.932 0.146) 5.937 3.642 ( 0.172 -6.825 -0.211) 6.830 3.831 ( -2.244 -4.410 0.730) 5.001 3.850 ( -1.051 -5.098 -0.746) 5.259 4.110 ( 0.246 -1.521 0.158) 1.549 4.120 ( 0.030 -1.379 -0.538) 1.480 4.173 ( -1.386 4.038 0.853) 4.354 4.196 ( -1.126 1.253 -0.744) 1.842 4.245 ( 0.697 4.317 -0.307) 4.384 4.250 ( 2.317 4.025 -0.708) 4.698 4.441 ( 0.994 5.704 0.834) 5.849 4.479 ( -1.081 4.155 -2.615) 5.027 4.709 ( -2.022 -2.433 4.004) 5.103 4.748 ( -2.371 -2.676 0.428) 3.601 4.895 ( 1.547 -2.432 0.319) 2.900 4.924 ( -0.269 -2.587 -1.662) 3.087 ======================= Grid point 82 (33/42) ======================= q-point: ( 0.40 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -0.513 6.613 1.285) 6.756 0.653 ( -2.220 3.420 -1.748) 4.436 0.753 ( -2.325 2.331 1.236) 3.517 0.772 ( -2.883 2.870 -0.519) 4.101 0.857 ( 2.499 2.947 2.477) 4.589 0.914 ( -1.405 2.201 1.845) 3.197 0.945 ( 1.607 2.814 -2.858) 4.320 0.960 ( -0.558 4.041 -0.392) 4.098 0.974 ( -0.633 2.542 -0.414) 2.652 1.024 ( -3.318 2.030 -4.200) 5.725 1.184 ( 1.338 1.183 2.943) 3.442 1.209 ( -0.360 0.581 1.369) 1.530 1.275 ( 2.415 2.933 0.226) 3.805 1.308 ( 0.532 1.515 -1.902) 2.489 1.405 ( 0.867 2.760 0.901) 3.030 1.426 ( 0.036 2.377 -0.785) 2.503 1.442 ( 0.064 3.023 1.112) 3.222 1.461 ( -1.601 4.469 -0.489) 4.772 1.530 ( -1.307 2.562 -0.503) 2.920 1.539 ( -1.734 3.484 -1.083) 4.039 1.886 ( 1.433 3.525 0.426) 3.829 1.895 ( 0.749 4.294 -0.273) 4.367 1.968 ( 1.553 0.046 1.059) 1.880 1.981 ( 0.441 -0.121 0.203) 0.500 2.062 ( -0.081 3.132 -0.299) 3.147 2.068 ( -0.518 1.639 -0.839) 1.912 2.088 ( 0.307 1.092 0.142) 1.143 2.097 ( -0.008 1.155 -0.450) 1.240 2.155 ( 0.685 2.994 1.000) 3.230 2.188 ( -1.516 3.196 -1.449) 3.823 2.239 ( 2.263 8.329 0.496) 8.645 2.248 ( 1.666 8.283 -0.271) 8.453 2.441 ( 1.985 1.896 1.038) 2.935 2.468 ( 2.357 1.157 -0.867) 2.765 2.483 ( -1.310 0.543 1.073) 1.779 2.505 ( -0.851 0.131 -0.891) 1.239 2.727 ( 2.845 -0.040 0.152) 2.849 2.741 ( 2.356 -1.514 -0.880) 2.935 2.894 ( -2.619 1.074 2.780) 3.968 2.896 ( -0.327 -1.880 1.998) 2.763 2.935 ( -1.375 -4.853 0.676) 5.089 2.974 ( -2.627 -1.008 2.445) 3.728 3.242 ( 1.564 9.919 -2.699) 10.398 3.276 ( -1.186 9.241 -3.971) 10.128 3.649 ( 0.780 -11.412 -0.303) 11.443 3.654 ( 0.559 -12.132 -0.680) 12.164 3.793 ( -0.694 0.242 0.411) 0.843 3.813 ( -2.020 -1.321 -1.310) 2.746 4.121 ( 0.759 -1.215 0.287) 1.461 4.126 ( 0.477 -0.925 -0.066) 1.043 4.151 ( -0.626 2.879 0.837) 3.062 4.164 ( -1.605 1.593 -0.289) 2.279 4.263 ( 1.261 4.086 0.743) 4.340 4.285 ( 0.034 4.200 -1.052) 4.330 4.447 ( 0.036 4.023 0.724) 4.088 4.459 ( -0.646 4.781 -0.111) 4.825 4.685 ( 0.094 -1.134 2.708) 2.938 4.705 ( -1.540 -1.415 1.043) 2.337 4.914 ( 0.336 -2.782 -1.139) 3.024 4.918 ( -0.181 -2.885 -1.415) 3.219 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 0.000 2.150 0.076) 2.151 0.799 ( 0.000 1.146 -0.489) 1.246 0.862 ( 0.000 -5.725 1.844) 6.015 0.872 ( 0.000 0.985 0.567) 1.137 0.896 ( 0.000 4.356 -0.371) 4.372 0.917 ( 0.000 -1.790 -2.046) 2.718 0.969 ( 0.000 -1.227 3.110) 3.344 1.015 ( 0.000 1.388 -0.748) 1.576 1.019 ( 0.000 1.079 -1.528) 1.871 1.069 ( 0.000 -1.207 -4.130) 4.303 1.190 ( 0.000 3.019 4.477) 5.400 1.283 ( 0.000 3.541 -3.730) 5.144 1.339 ( 0.000 4.378 0.322) 4.390 1.352 ( 0.000 5.489 -0.606) 5.522 1.376 ( 0.000 0.841 1.911) 2.087 1.402 ( 0.000 2.583 -0.447) 2.621 1.553 ( 0.000 3.689 3.715) 5.235 1.632 ( 0.000 2.298 -3.089) 3.850 1.726 ( 0.000 1.836 1.649) 2.468 1.757 ( 0.000 0.913 -1.113) 1.440 1.796 ( 0.000 1.282 0.791) 1.506 1.815 ( 0.000 1.221 -1.072) 1.625 1.901 ( 0.000 1.599 2.225) 2.740 1.938 ( 0.000 2.863 -1.075) 3.058 2.129 ( 0.000 2.316 0.054) 2.316 2.143 ( 0.000 -1.384 -0.983) 1.698 2.144 ( 0.000 -0.601 -0.203) 0.634 2.146 ( 0.000 1.867 -0.541) 1.944 2.233 ( 0.000 6.867 2.595) 7.341 2.258 ( 0.000 5.501 1.468) 5.693 2.278 ( 0.000 5.119 -0.096) 5.120 2.281 ( 0.000 5.937 -1.325) 6.083 2.428 ( 0.000 1.870 0.041) 1.870 2.440 ( 0.000 2.219 -1.049) 2.455 2.476 ( 0.000 -1.082 0.182) 1.097 2.489 ( 0.000 -0.309 -0.929) 0.979 2.712 ( 0.000 4.482 1.820) 4.838 2.754 ( 0.000 5.314 -1.318) 5.475 2.810 ( 0.000 -0.055 3.447) 3.448 2.924 ( 0.000 -2.625 -6.155) 6.691 3.112 ( 0.000 -2.290 1.303) 2.635 3.136 ( 0.000 -4.017 1.540) 4.303 3.157 ( 0.000 -6.141 0.788) 6.191 3.164 ( 0.000 -3.812 -1.433) 4.073 3.636 ( 0.000 2.552 0.645) 2.632 3.647 ( 0.000 2.611 -0.334) 2.633 3.762 ( 0.000 -1.756 0.507) 1.828 3.771 ( 0.000 -1.512 -0.220) 1.528 4.081 ( 0.000 -1.192 -0.312) 1.232 4.081 ( 0.000 -0.540 -0.337) 0.636 4.209 ( 0.000 -0.272 1.191) 1.221 4.232 ( 0.000 0.654 -0.842) 1.066 4.331 ( 0.000 5.485 1.019) 5.579 4.361 ( 0.000 5.848 -1.442) 6.023 4.522 ( 0.000 3.275 0.621) 3.333 4.553 ( 0.000 1.751 -2.307) 2.896 4.687 ( 0.000 -1.379 2.626) 2.966 4.736 ( 0.000 -1.585 -1.655) 2.291 4.834 ( 0.000 -1.340 2.453) 2.796 4.879 ( 0.000 -2.466 -1.417) 2.844 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.20 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -1.948 2.125 0.102) 2.885 0.781 ( -1.744 1.538 -0.686) 2.425 0.824 ( -2.930 -2.218 1.223) 3.873 0.830 ( -2.662 -2.796 0.746) 3.932 0.895 ( 0.750 4.754 0.404) 4.830 0.931 ( 1.209 2.188 -2.234) 3.352 0.974 ( -0.116 -0.965 1.574) 1.850 1.022 ( 0.374 0.814 -1.374) 1.640 1.035 ( 0.842 1.449 0.788) 1.852 1.098 ( 0.645 0.722 -4.209) 4.319 1.185 ( 0.633 2.293 2.832) 3.698 1.226 ( -2.454 3.257 -0.703) 4.138 1.332 ( -0.218 3.779 0.752) 3.859 1.356 ( -0.003 3.428 -0.641) 3.488 1.418 ( 2.321 2.330 0.599) 3.343 1.439 ( 2.666 2.276 -0.712) 3.577 1.538 ( -1.373 3.780 2.912) 4.965 1.597 ( -2.820 2.384 -2.062) 4.230 1.662 ( -4.342 4.048 0.897) 6.004 1.683 ( -4.200 3.234 -0.867) 5.371 1.839 ( 3.508 -0.824 1.150) 3.783 1.870 ( 3.386 -1.042 -1.486) 3.842 1.925 ( 1.736 0.604 1.119) 2.152 1.947 ( 0.683 1.916 -0.696) 2.150 2.094 ( -2.246 -2.271 0.456) 3.226 2.105 ( -2.060 -1.761 -0.435) 2.745 2.191 ( 1.419 2.435 0.142) 2.822 2.197 ( 0.009 2.962 -0.278) 2.975 2.212 ( -0.010 5.527 0.545) 5.554 2.221 ( -1.324 5.778 0.012) 5.927 2.282 ( 2.136 4.282 2.294) 5.307 2.318 ( 1.869 5.215 -0.829) 5.601 2.458 ( 2.249 1.429 -0.444) 2.702 2.461 ( 1.867 3.101 -0.645) 3.677 2.489 ( 1.221 -0.460 -0.072) 1.306 2.504 ( 0.880 -0.051 -1.503) 1.742 2.709 ( 0.416 2.932 1.510) 3.324 2.745 ( -0.588 3.280 -1.394) 3.612 2.825 ( 0.310 -1.631 3.515) 3.888 2.908 ( -2.039 -2.457 -2.874) 4.296 2.981 ( -6.318 -2.827 3.713) 7.855 3.081 ( -4.163 -0.474 -3.499) 5.458 3.205 ( 2.509 -6.642 0.715) 7.136 3.237 ( 3.195 -7.793 -1.195) 8.507 3.604 ( -1.894 3.690 0.305) 4.158 3.609 ( -2.159 3.655 -0.106) 4.247 3.790 ( 1.625 0.062 0.475) 1.694 3.799 ( 1.651 -0.337 -0.211) 1.698 4.087 ( 0.572 -0.518 -0.156) 0.788 4.090 ( 0.734 -0.730 -0.277) 1.072 4.212 ( 0.008 0.401 0.845) 0.936 4.228 ( -0.558 1.281 -0.553) 1.503 4.347 ( -0.711 5.440 -0.069) 5.486 4.350 ( 1.484 4.975 -0.295) 5.200 4.525 ( -0.639 2.365 0.015) 2.449 4.543 ( -0.288 2.035 -1.094) 2.329 4.680 ( -0.420 -0.402 2.488) 2.555 4.711 ( -1.390 -0.851 0.019) 1.630 4.850 ( 0.781 -2.173 0.291) 2.328 4.870 ( -0.710 -2.721 -1.176) 3.048 ======================= Grid point 87 (36/42) ======================= q-point: ( 0.40 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -1.194 2.976 0.298) 3.220 0.736 ( -1.836 3.550 -0.566) 4.036 0.780 ( -0.826 0.584 0.930) 1.374 0.786 ( -1.322 -0.328 0.475) 1.443 0.920 ( 1.453 2.869 0.905) 3.341 0.951 ( -0.841 1.170 1.484) 2.068 0.972 ( 1.381 0.652 -3.053) 3.414 1.012 ( -1.539 0.266 -2.863) 3.261 1.048 ( 0.517 3.812 1.000) 3.975 1.069 ( -1.745 4.149 -0.996) 4.610 1.213 ( 1.099 1.999 1.459) 2.708 1.220 ( 0.646 0.677 0.690) 1.162 1.340 ( 0.953 3.023 0.330) 3.186 1.357 ( -0.193 2.649 -0.591) 2.720 1.458 ( 1.261 2.456 0.022) 2.761 1.475 ( 0.071 1.888 -1.058) 2.165 1.516 ( 0.457 4.044 1.636) 4.387 1.546 ( -1.437 3.947 -0.964) 4.309 1.583 ( -2.127 2.563 0.848) 3.437 1.604 ( -3.071 3.088 -0.940) 4.455 1.918 ( 3.031 -1.509 0.794) 3.477 1.937 ( 1.972 -2.454 -0.711) 3.227 1.955 ( 0.612 1.327 0.256) 1.483 1.963 ( 0.489 0.644 -0.246) 0.845 2.074 ( 0.753 -0.448 -0.041) 0.877 2.076 ( 0.328 -1.309 -0.252) 1.373 2.121 ( -3.642 2.279 0.143) 4.298 2.132 ( -3.637 2.280 -0.735) 4.355 2.246 ( 1.138 5.140 1.614) 5.506 2.251 ( 0.696 3.429 1.296) 3.731 2.346 ( 2.210 2.315 -0.004) 3.200 2.355 ( 1.369 2.514 -0.378) 2.887 2.494 ( 1.052 1.043 -0.098) 1.485 2.501 ( 1.009 1.306 -0.679) 1.785 2.519 ( 1.104 1.896 -0.619) 2.280 2.523 ( 0.678 1.642 -0.863) 1.975 2.733 ( 0.543 -1.734 0.378) 1.856 2.750 ( 1.967 -0.847 -0.714) 2.257 2.775 ( -3.198 -2.785 2.208) 4.781 2.827 ( -4.381 -1.691 -2.081) 5.136 2.931 ( 1.270 0.802 4.778) 5.008 2.990 ( -3.891 0.536 0.707) 3.990 3.255 ( 1.758 -9.936 -2.115) 10.309 3.272 ( 0.244 -10.772 -2.740) 11.118 3.578 ( -0.381 6.446 -0.039) 6.457 3.581 ( -0.563 6.780 -0.234) 6.808 3.816 ( 0.719 1.522 0.149) 1.690 3.821 ( 0.311 1.147 -0.287) 1.222 4.104 ( 0.784 -0.077 0.235) 0.823 4.107 ( 0.609 -0.070 0.023) 0.614 4.203 ( -0.579 1.807 0.206) 1.909 4.207 ( -1.013 2.315 -0.113) 2.530 4.347 ( 0.865 4.186 0.906) 4.370 4.369 ( -0.437 4.021 -0.910) 4.146 4.511 ( 0.462 2.055 0.981) 2.324 4.535 ( -0.998 2.317 -0.998) 2.713 4.679 ( 0.399 0.399 1.945) 2.025 4.691 ( -0.591 -0.093 1.059) 1.216 4.856 ( -0.090 -2.939 -1.079) 3.132 4.857 ( -0.336 -3.147 -1.100) 3.350 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 -4.592 1.244) 4.757 0.751 ( 0.000 -5.442 -1.204) 5.574 0.839 ( 0.000 0.938 0.284) 0.980 0.846 ( 0.000 0.786 -0.269) 0.830 0.932 ( 0.000 -0.503 1.791) 1.860 0.969 ( 0.000 1.811 0.842) 1.997 0.970 ( 0.000 1.725 -0.578) 1.819 0.991 ( 0.000 -2.207 -2.428) 3.281 1.030 ( 0.000 -0.191 -0.236) 0.304 1.051 ( 0.000 -1.250 -1.292) 1.798 1.273 ( 0.000 4.395 3.555) 5.653 1.343 ( 0.000 1.576 -2.210) 2.714 1.395 ( 0.000 1.524 1.391) 2.063 1.398 ( 0.000 1.625 0.776) 1.801 1.420 ( 0.000 1.462 -1.280) 1.943 1.429 ( 0.000 0.047 -1.155) 1.156 1.597 ( 0.000 1.218 0.928) 1.532 1.623 ( 0.000 -0.669 -0.994) 1.198 1.786 ( 0.000 2.059 0.379) 2.094 1.796 ( 0.000 3.012 -0.609) 3.073 1.877 ( 0.000 5.533 0.282) 5.541 1.879 ( 0.000 4.094 0.339) 4.108 1.907 ( 0.000 -0.272 1.606) 1.628 1.949 ( 0.000 -1.756 -2.013) 2.671 2.048 ( 0.000 -3.716 1.599) 4.046 2.073 ( 0.000 -3.340 -0.711) 3.414 2.220 ( 0.000 3.050 -0.243) 3.060 2.228 ( 0.000 3.423 -1.107) 3.598 2.337 ( 0.000 2.758 0.957) 2.919 2.338 ( 0.000 3.117 1.407) 3.420 2.410 ( 0.000 6.551 0.186) 6.554 2.414 ( 0.000 5.962 -0.294) 5.969 2.442 ( 0.000 -0.123 0.191) 0.227 2.454 ( 0.000 -1.007 -0.536) 1.141 2.485 ( 0.000 1.906 -0.313) 1.932 2.501 ( 0.000 1.183 -0.742) 1.397 2.784 ( 0.000 1.699 1.666) 2.379 2.794 ( 0.000 -0.197 0.911) 0.932 2.830 ( 0.000 0.126 0.857) 0.866 2.861 ( 0.000 -2.032 -1.611) 2.593 2.989 ( 0.000 -7.867 2.226) 8.176 3.022 ( 0.000 -6.217 1.775) 6.465 3.046 ( 0.000 -2.246 -2.158) 3.114 3.102 ( 0.000 -2.940 -4.244) 5.163 3.702 ( 0.000 3.286 0.312) 3.300 3.708 ( 0.000 2.934 -0.350) 2.955 3.772 ( 0.000 1.437 0.737) 1.615 3.779 ( 0.000 1.117 0.244) 1.143 4.079 ( 0.000 0.995 0.180) 1.011 4.091 ( 0.000 1.461 -0.981) 1.760 4.190 ( 0.000 -1.465 1.669) 2.221 4.221 ( 0.000 -1.701 -1.015) 1.981 4.430 ( 0.000 4.190 1.411) 4.421 4.466 ( 0.000 4.248 -1.642) 4.555 4.554 ( 0.000 -1.437 0.177) 1.448 4.557 ( 0.000 0.236 -0.113) 0.262 4.694 ( 0.000 2.074 1.344) 2.471 4.730 ( 0.000 0.875 -1.498) 1.735 4.803 ( 0.000 -1.744 1.060) 2.041 4.823 ( 0.000 -3.049 -0.657) 3.119 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.20 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.380 -3.139 0.873) 3.280 0.742 ( -0.300 -3.477 -0.575) 3.537 0.821 ( -1.461 0.950 0.430) 1.795 0.832 ( -1.263 0.637 -0.448) 1.484 0.950 ( 0.740 -0.154 1.069) 1.310 0.970 ( 0.022 1.883 0.257) 1.901 0.979 ( 0.585 2.100 -0.601) 2.261 0.996 ( 0.149 -2.149 -2.502) 3.301 1.052 ( 2.611 -0.015 1.493) 3.007 1.101 ( 4.033 -1.194 -2.163) 4.729 1.255 ( -1.331 4.085 2.596) 5.020 1.305 ( -2.227 3.391 -1.720) 4.406 1.388 ( 0.097 1.674 1.382) 2.173 1.390 ( -0.426 1.552 1.259) 2.044 1.457 ( 1.835 -0.236 -0.684) 1.973 1.467 ( 2.011 0.615 -1.545) 2.609 1.586 ( -0.681 1.350 1.080) 1.859 1.612 ( -0.748 0.248 -1.005) 1.277 1.745 ( -3.687 3.201 0.769) 4.942 1.762 ( -3.385 3.663 -0.711) 5.038 1.858 ( 0.054 2.321 0.761) 2.443 1.878 ( 0.070 1.674 -0.959) 1.931 1.936 ( 1.836 0.886 0.882) 2.221 1.956 ( 0.491 -0.988 -0.940) 1.449 2.027 ( -0.991 -2.998 1.676) 3.574 2.060 ( -0.714 -2.287 -1.108) 2.640 2.240 ( 0.507 2.071 0.166) 2.139 2.254 ( 0.419 2.039 -0.861) 2.253 2.304 ( -2.561 3.343 1.212) 4.382 2.319 ( -0.878 3.192 0.117) 3.313 2.370 ( -1.008 3.809 1.704) 4.293 2.392 ( -1.121 2.312 -0.483) 2.614 2.460 ( 0.856 -0.096 1.308) 1.566 2.490 ( 0.832 -0.262 0.266) 0.912 2.505 ( 1.665 0.654 -1.817) 2.550 2.525 ( 2.066 2.425 -2.416) 3.998 2.743 ( -2.589 -0.181 0.273) 2.610 2.753 ( -3.536 -1.193 -0.349) 3.748 2.803 ( -1.094 -0.476 2.900) 3.136 2.866 ( -2.517 -3.353 -2.206) 4.738 2.931 ( -0.873 -1.345 5.420) 5.652 3.034 ( 0.511 -5.368 -1.454) 5.585 3.068 ( -0.497 -3.678 -0.618) 3.762 3.086 ( -0.598 -3.766 -3.613) 5.253 3.703 ( 0.375 4.580 0.101) 4.596 3.708 ( 0.513 4.559 -0.237) 4.594 3.805 ( 2.060 0.662 0.497) 2.220 3.809 ( 1.883 0.593 0.223) 1.986 4.092 ( 1.245 1.350 0.224) 1.850 4.104 ( 1.190 1.791 -0.857) 2.314 4.203 ( 0.985 -1.207 1.370) 2.075 4.228 ( 0.431 -1.301 -0.742) 1.558 4.442 ( 0.890 3.866 0.518) 4.000 4.453 ( -1.072 4.642 -0.452) 4.786 4.539 ( -1.025 -0.676 0.643) 1.386 4.560 ( 0.008 -0.339 -1.014) 1.069 4.695 ( 0.051 1.798 1.185) 2.154 4.714 ( -0.984 1.164 -0.228) 1.541 4.803 ( -0.174 -2.448 -0.016) 2.454 4.812 ( -0.935 -3.007 -0.553) 3.198 ======================= Grid point 92 (39/42) ======================= q-point: ( 0.40 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 1.455 -0.642 0.474) 1.659 0.753 ( 1.305 -0.584 -0.330) 1.468 0.784 ( -1.721 0.301 0.562) 1.835 0.796 ( -1.912 0.215 -0.413) 1.968 0.959 ( 0.341 0.596 0.467) 0.830 0.967 ( -0.299 1.222 0.220) 1.277 0.988 ( 0.306 0.552 -1.760) 1.870 0.994 ( -0.246 -1.261 -2.263) 2.603 1.128 ( 3.531 3.799 2.522) 5.767 1.175 ( 0.637 4.757 -0.944) 4.891 1.233 ( 0.724 1.016 1.337) 1.829 1.271 ( -1.462 3.013 -1.403) 3.631 1.385 ( 0.135 1.481 1.283) 1.964 1.390 ( -0.069 1.114 1.024) 1.515 1.484 ( 0.584 -1.211 -0.833) 1.581 1.489 ( 0.207 -0.456 -1.179) 1.281 1.590 ( 1.398 2.913 1.182) 3.440 1.613 ( 1.243 2.402 -0.791) 2.817 1.653 ( -4.122 4.134 0.997) 5.923 1.673 ( -4.055 3.667 -0.755) 5.519 1.877 ( 1.123 -1.379 0.264) 1.798 1.886 ( 0.351 -1.668 -0.562) 1.795 1.955 ( -0.061 -1.766 0.115) 1.771 1.957 ( -0.436 -1.724 -0.077) 1.780 2.056 ( 3.736 0.115 0.858) 3.835 2.079 ( 3.046 0.523 -1.018) 3.254 2.165 ( -5.530 1.795 0.428) 5.830 2.178 ( -5.076 1.727 -0.557) 5.391 2.316 ( 1.768 2.866 2.093) 3.965 2.337 ( 0.391 3.188 0.841) 3.320 2.374 ( 0.370 0.901 0.360) 1.038 2.379 ( 0.512 0.333 0.452) 0.760 2.475 ( -0.005 -2.512 -0.061) 2.513 2.490 ( 0.676 -1.429 -1.380) 2.098 2.528 ( -0.412 -0.870 -0.744) 1.217 2.536 ( -1.302 -0.828 -1.322) 2.032 2.684 ( -1.361 0.086 0.037) 1.364 2.692 ( -1.763 0.065 -0.594) 1.862 2.805 ( 1.085 -0.689 0.913) 1.576 2.821 ( -0.803 -2.352 -0.404) 2.518 2.943 ( 1.520 0.897 4.187) 4.544 3.001 ( -3.309 0.726 0.205) 3.394 3.060 ( 0.601 -6.783 -1.198) 6.914 3.076 ( -0.763 -6.057 -2.733) 6.688 3.720 ( 0.866 5.902 -0.108) 5.966 3.724 ( 0.543 5.826 -0.373) 5.864 3.836 ( 0.701 0.123 0.037) 0.713 3.837 ( 0.602 0.107 -0.034) 0.613 4.126 ( 1.515 2.295 0.371) 2.774 4.134 ( 1.011 2.480 -0.242) 2.689 4.220 ( 0.473 -0.360 0.565) 0.820 4.230 ( -0.338 -0.293 -0.227) 0.501 4.436 ( -0.132 4.391 0.453) 4.416 4.448 ( -0.681 3.605 -0.568) 3.713 4.530 ( 0.729 -0.074 0.894) 1.156 4.553 ( -0.797 -0.487 -0.964) 1.342 4.697 ( 0.101 1.214 1.021) 1.589 4.700 ( -0.314 1.112 0.808) 1.410 4.792 ( -0.464 -3.119 -0.650) 3.220 4.795 ( -0.554 -3.034 -0.850) 3.200 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 -0.877 0.131) 0.887 0.680 ( 0.000 0.877 0.131) 0.887 0.852 ( 0.000 -0.191 -0.184) 0.265 0.852 ( 0.000 0.191 -0.184) 0.265 0.937 ( 0.000 -1.438 -0.894) 1.693 0.937 ( 0.000 1.438 -0.894) 1.693 1.007 ( 0.000 -0.421 -0.129) 0.441 1.007 ( 0.000 0.421 -0.129) 0.441 1.015 ( 0.000 -0.474 0.845) 0.969 1.015 ( 0.000 0.474 0.845) 0.969 1.341 ( 0.000 -1.858 0.688) 1.981 1.341 ( 0.000 1.858 0.688) 1.981 1.415 ( 0.000 -0.855 0.159) 0.870 1.415 ( 0.000 0.855 0.159) 0.870 1.427 ( 0.000 -0.722 -0.471) 0.862 1.427 ( 0.000 0.722 -0.471) 0.862 1.616 ( 0.000 -0.526 -1.071) 1.193 1.616 ( 0.000 0.526 -1.071) 1.193 1.827 ( 0.000 -0.930 0.869) 1.273 1.827 ( 0.000 0.930 0.869) 1.273 1.895 ( 0.000 -1.802 -0.667) 1.922 1.895 ( 0.000 1.802 -0.667) 1.922 1.967 ( 0.000 -1.214 0.367) 1.268 1.967 ( 0.000 1.214 0.367) 1.268 2.001 ( 0.000 -2.257 0.334) 2.281 2.001 ( 0.000 2.257 0.334) 2.281 2.259 ( 0.000 -0.463 -0.522) 0.698 2.259 ( 0.000 0.463 -0.522) 0.698 2.370 ( 0.000 -0.127 1.204) 1.210 2.370 ( 0.000 0.127 1.204) 1.210 2.438 ( 0.000 -0.296 -0.913) 0.960 2.438 ( 0.000 0.296 -0.913) 0.960 2.490 ( 0.000 -0.294 0.247) 0.384 2.490 ( 0.000 0.294 0.247) 0.384 2.509 ( 0.000 -0.907 -0.482) 1.028 2.509 ( 0.000 0.908 -0.482) 1.028 2.799 ( 0.000 -1.128 0.525) 1.244 2.799 ( 0.000 1.128 0.525) 1.244 2.821 ( 0.000 -3.160 0.612) 3.219 2.821 ( 0.000 3.160 0.612) 3.219 2.915 ( 0.000 -2.783 3.166) 4.215 2.915 ( 0.000 2.783 3.166) 4.215 3.055 ( 0.000 -1.728 -4.451) 4.774 3.055 ( 0.000 1.728 -4.451) 4.774 3.743 ( 0.000 -0.146 -0.350) 0.380 3.743 ( 0.000 0.146 -0.350) 0.380 3.788 ( 0.000 -0.170 0.875) 0.891 3.788 ( 0.000 0.170 0.875) 0.891 4.109 ( 0.000 -1.014 -0.305) 1.059 4.109 ( 0.000 1.014 -0.305) 1.059 4.179 ( 0.000 -1.509 0.250) 1.530 4.179 ( 0.000 1.509 0.250) 1.530 4.500 ( 0.000 -2.416 0.905) 2.580 4.500 ( 0.000 2.416 0.905) 2.580 4.539 ( 0.000 -1.576 -0.747) 1.744 4.539 ( 0.000 1.576 -0.747) 1.744 4.750 ( 0.000 -1.938 -0.094) 1.940 4.750 ( 0.000 1.938 -0.094) 1.940 4.768 ( 0.000 -0.522 0.001) 0.522 4.768 ( 0.000 0.522 0.001) 0.522 ======================= Grid point 97 (41/42) ======================= q-point: ( 0.20 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 1.441 -0.579 0.129) 1.558 0.695 ( 1.441 0.579 0.129) 1.558 0.834 ( -1.537 -0.327 -0.209) 1.585 0.834 ( -1.537 0.327 -0.209) 1.585 0.957 ( 0.965 -1.154 -0.960) 1.784 0.957 ( 0.965 1.154 -0.960) 1.784 1.001 ( -0.538 -0.546 -0.325) 0.833 1.001 ( -0.538 0.546 -0.325) 0.833 1.061 ( 4.596 -1.786 0.934) 5.018 1.061 ( 4.596 1.786 0.934) 5.018 1.321 ( -1.372 -1.756 0.742) 2.349 1.321 ( -1.372 1.756 0.742) 2.349 1.424 ( 0.565 -1.857 0.041) 1.942 1.424 ( 0.565 1.857 0.041) 1.942 1.442 ( 0.741 -2.489 -0.357) 2.621 1.442 ( 0.741 2.489 -0.357) 2.621 1.610 ( -0.103 -0.708 -0.778) 1.057 1.610 ( -0.103 0.708 -0.778) 1.057 1.790 ( -3.095 -0.856 0.564) 3.260 1.790 ( -3.095 0.856 0.564) 3.260 1.890 ( -0.279 -1.105 -0.720) 1.349 1.890 ( -0.279 1.105 -0.720) 1.349 1.963 ( -2.244 -1.855 0.975) 3.071 1.963 ( -2.244 1.855 0.975) 3.071 2.000 ( 2.040 -2.833 -0.203) 3.497 2.000 ( 2.040 2.833 -0.203) 3.497 2.269 ( -0.423 -0.570 -0.677) 0.981 2.269 ( -0.423 0.570 -0.677) 0.981 2.346 ( -1.170 -0.613 1.419) 1.939 2.346 ( -1.170 0.613 1.419) 1.939 2.413 ( -1.761 -0.414 -0.483) 1.873 2.413 ( -1.761 0.414 -0.483) 1.873 2.472 ( -1.253 -1.121 1.259) 2.100 2.472 ( -1.253 1.121 1.259) 2.100 2.535 ( 1.086 -1.344 -1.877) 2.551 2.535 ( 1.086 1.344 -1.877) 2.551 2.764 ( -2.018 -2.056 0.429) 2.913 2.764 ( -2.018 2.056 0.429) 2.913 2.769 ( -3.249 -3.549 0.093) 4.812 2.769 ( -3.249 3.549 0.093) 4.812 2.946 ( 1.770 -2.585 3.279) 4.535 2.946 ( 1.770 2.585 3.279) 4.535 3.052 ( -0.740 -0.870 -3.774) 3.943 3.052 ( -0.740 0.870 -3.774) 3.943 3.760 ( 1.467 -0.288 -0.501) 1.577 3.760 ( 1.467 0.288 -0.501) 1.577 3.809 ( 1.329 -0.228 0.798) 1.566 3.809 ( 1.329 0.228 0.798) 1.566 4.128 ( 1.762 -1.010 -0.305) 2.054 4.128 ( 1.762 1.010 -0.305) 2.054 4.190 ( 0.895 -1.330 0.325) 1.636 4.190 ( 0.895 1.330 0.325) 1.636 4.503 ( 0.241 -1.941 0.713) 2.082 4.503 ( 0.241 1.941 0.713) 2.082 4.532 ( -0.642 -2.181 -0.571) 2.344 4.532 ( -0.642 2.181 -0.571) 2.344 4.742 ( -0.650 -1.479 -0.185) 1.626 4.742 ( -0.650 1.479 -0.185) 1.626 4.758 ( -0.787 -0.940 0.070) 1.228 4.758 ( -0.787 0.940 0.070) 1.228 ======================= Grid point 99 (42/42) ======================= q-point: ( 0.40 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 2.410 -0.380 0.036) 2.440 0.739 ( 2.410 0.380 0.036) 2.440 0.791 ( -2.299 -0.399 -0.100) 2.336 0.791 ( -2.299 0.399 -0.100) 2.336 0.972 ( 0.588 -0.856 -0.819) 1.323 0.972 ( 0.588 0.856 -0.819) 1.323 0.986 ( -0.761 -0.604 -0.624) 1.155 0.986 ( -0.761 0.604 -0.624) 1.155 1.190 ( 6.188 -2.034 0.822) 6.566 1.190 ( 6.188 2.034 0.822) 6.566 1.285 ( -2.428 -2.121 0.933) 3.356 1.285 ( -2.428 2.121 0.933) 3.356 1.429 ( 0.054 -2.824 -0.129) 2.828 1.429 ( 0.054 2.824 -0.129) 2.828 1.441 ( -0.801 -3.065 -0.353) 3.188 1.441 ( -0.801 3.065 -0.353) 3.188 1.633 ( 2.463 -0.845 -0.240) 2.614 1.633 ( 2.463 0.845 -0.240) 2.615 1.708 ( -4.083 -0.828 0.199) 4.171 1.708 ( -4.083 0.828 0.199) 4.171 1.888 ( 0.226 -0.721 -0.371) 0.842 1.888 ( 0.226 0.721 -0.371) 0.842 1.909 ( -1.943 -0.599 0.098) 2.036 1.909 ( -1.943 0.599 0.098) 2.036 2.073 ( 4.542 -1.042 0.219) 4.665 2.073 ( 4.542 1.042 0.219) 4.665 2.189 ( -5.632 -0.544 -0.144) 5.660 2.189 ( -5.632 0.544 -0.144) 5.660 2.361 ( 1.278 -1.171 1.091) 2.048 2.361 ( 1.278 1.171 1.091) 2.048 2.382 ( -0.996 -0.279 1.030) 1.460 2.382 ( -0.996 0.279 1.030) 1.460 2.462 ( 0.922 -1.286 -0.412) 1.635 2.462 ( 0.922 1.286 -0.412) 1.635 2.512 ( -2.856 -0.710 -1.546) 3.324 2.512 ( -2.856 0.710 -1.546) 3.324 2.733 ( 0.146 -0.934 -0.107) 0.951 2.733 ( 0.146 0.934 -0.107) 0.951 2.742 ( -0.467 -0.631 0.093) 0.790 2.742 ( -0.467 0.631 0.093) 0.790 2.979 ( 1.533 -2.429 1.592) 3.284 2.979 ( 1.533 2.429 1.592) 3.284 3.019 ( -2.018 -1.087 -1.527) 2.754 3.019 ( -2.018 1.087 -1.527) 2.754 3.798 ( 1.718 -0.335 -0.422) 1.800 3.798 ( 1.718 0.335 -0.422) 1.800 3.822 ( -0.307 -0.239 0.218) 0.446 3.822 ( -0.307 0.239 0.218) 0.446 4.176 ( 2.203 -0.982 -0.020) 2.412 4.176 ( 2.203 0.982 -0.020) 2.412 4.203 ( -0.117 -1.017 0.286) 1.063 4.203 ( -0.117 1.017 0.286) 1.063 4.507 ( 0.172 -1.766 0.260) 1.793 4.507 ( 0.172 1.766 0.260) 1.793 4.516 ( -0.662 -2.760 -0.173) 2.843 4.516 ( -0.662 2.760 -0.173) 2.843 4.731 ( -0.119 -1.202 -0.160) 1.218 4.731 ( -0.119 1.202 -0.160) 1.218 4.739 ( -0.771 -1.162 0.040) 1.396 4.739 ( -0.771 1.162 0.040) 1.396 =================== 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 3/10800 10.0 17.181 23.590 14.861 0.000 0.000 -0.000 3/10800 20.0 3.961 5.760 3.593 0.000 0.000 -0.000 3/10800 30.0 2.036 3.096 1.854 0.000 0.000 -0.000 3/10800 40.0 1.363 2.145 1.237 0.000 0.000 -0.000 3/10800 50.0 1.028 1.661 0.930 0.000 0.000 -0.000 3/10800 60.0 0.828 1.365 0.747 0.000 0.000 -0.000 3/10800 70.0 0.694 1.162 0.626 0.000 0.000 -0.000 3/10800 80.0 0.599 1.014 0.540 0.000 0.000 -0.000 3/10800 90.0 0.527 0.900 0.475 0.000 0.000 -0.000 3/10800 100.0 0.471 0.810 0.425 0.000 0.000 -0.000 3/10800 110.0 0.426 0.737 0.384 0.000 0.000 -0.000 3/10800 120.0 0.389 0.676 0.351 0.000 0.000 -0.000 3/10800 130.0 0.358 0.624 0.323 0.000 0.000 -0.000 3/10800 140.0 0.332 0.580 0.299 0.000 0.000 -0.000 3/10800 150.0 0.309 0.541 0.278 0.000 0.000 -0.000 3/10800 160.0 0.289 0.507 0.261 0.000 0.000 -0.000 3/10800 170.0 0.272 0.478 0.245 0.000 0.000 -0.000 3/10800 180.0 0.257 0.451 0.231 0.000 0.000 -0.000 3/10800 190.0 0.243 0.428 0.219 0.000 0.000 -0.000 3/10800 200.0 0.231 0.407 0.208 0.000 0.000 -0.000 3/10800 210.0 0.220 0.387 0.198 0.000 0.000 -0.000 3/10800 220.0 0.209 0.370 0.189 0.000 0.000 -0.000 3/10800 230.0 0.200 0.354 0.180 0.000 0.000 -0.000 3/10800 240.0 0.192 0.339 0.173 0.000 0.000 -0.000 3/10800 250.0 0.184 0.326 0.166 0.000 0.000 -0.000 3/10800 260.0 0.177 0.313 0.159 0.000 0.000 -0.000 3/10800 270.0 0.170 0.302 0.153 0.000 0.000 -0.000 3/10800 280.0 0.164 0.291 0.148 0.000 0.000 -0.000 3/10800 290.0 0.159 0.281 0.143 0.000 0.000 -0.000 3/10800 300.0 0.153 0.271 0.138 0.000 0.000 -0.000 3/10800 310.0 0.148 0.263 0.133 0.000 0.000 -0.000 3/10800 320.0 0.144 0.255 0.129 0.000 0.000 -0.000 3/10800 330.0 0.139 0.247 0.125 0.000 0.000 -0.000 3/10800 340.0 0.135 0.240 0.122 0.000 0.000 -0.000 3/10800 350.0 0.131 0.233 0.118 0.000 0.000 -0.000 3/10800 360.0 0.128 0.226 0.115 0.000 0.000 -0.000 3/10800 370.0 0.124 0.220 0.112 0.000 0.000 -0.000 3/10800 380.0 0.121 0.214 0.109 0.000 0.000 -0.000 3/10800 390.0 0.118 0.209 0.106 0.000 0.000 -0.000 3/10800 400.0 0.115 0.204 0.103 0.000 0.000 -0.000 3/10800 410.0 0.112 0.199 0.101 0.000 0.000 -0.000 3/10800 420.0 0.109 0.194 0.098 0.000 0.000 -0.000 3/10800 430.0 0.107 0.190 0.096 0.000 0.000 -0.000 3/10800 440.0 0.104 0.185 0.094 0.000 0.000 -0.000 3/10800 450.0 0.102 0.181 0.092 0.000 0.000 -0.000 3/10800 460.0 0.100 0.177 0.090 0.000 0.000 -0.000 3/10800 470.0 0.098 0.174 0.088 0.000 0.000 -0.000 3/10800 480.0 0.096 0.170 0.086 0.000 0.000 -0.000 3/10800 490.0 0.094 0.166 0.084 0.000 0.000 -0.000 3/10800 500.0 0.092 0.163 0.083 0.000 0.000 -0.000 3/10800 510.0 0.090 0.160 0.081 0.000 0.000 -0.000 3/10800 520.0 0.088 0.157 0.079 0.000 0.000 -0.000 3/10800 530.0 0.087 0.154 0.078 0.000 0.000 -0.000 3/10800 540.0 0.085 0.151 0.076 0.000 0.000 -0.000 3/10800 550.0 0.083 0.148 0.075 0.000 0.000 -0.000 3/10800 560.0 0.082 0.146 0.074 0.000 0.000 -0.000 3/10800 570.0 0.080 0.143 0.072 0.000 0.000 -0.000 3/10800 580.0 0.079 0.141 0.071 0.000 0.000 -0.000 3/10800 590.0 0.078 0.138 0.070 0.000 0.000 -0.000 3/10800 600.0 0.076 0.136 0.069 0.000 0.000 -0.000 3/10800 610.0 0.075 0.134 0.068 0.000 0.000 -0.000 3/10800 620.0 0.074 0.132 0.067 0.000 0.000 -0.000 3/10800 630.0 0.073 0.129 0.066 0.000 0.000 -0.000 3/10800 640.0 0.072 0.127 0.065 0.000 0.000 -0.000 3/10800 650.0 0.071 0.126 0.064 0.000 0.000 -0.000 3/10800 660.0 0.069 0.124 0.063 0.000 0.000 -0.000 3/10800 670.0 0.068 0.122 0.062 0.000 0.000 -0.000 3/10800 680.0 0.067 0.120 0.061 0.000 0.000 -0.000 3/10800 690.0 0.066 0.118 0.060 0.000 0.000 -0.000 3/10800 700.0 0.066 0.117 0.059 0.000 0.000 -0.000 3/10800 710.0 0.065 0.115 0.058 0.000 0.000 -0.000 3/10800 720.0 0.064 0.113 0.057 0.000 0.000 -0.000 3/10800 730.0 0.063 0.112 0.057 0.000 0.000 -0.000 3/10800 740.0 0.062 0.110 0.056 0.000 0.000 -0.000 3/10800 750.0 0.061 0.109 0.055 0.000 0.000 -0.000 3/10800 760.0 0.060 0.107 0.054 0.000 0.000 -0.000 3/10800 770.0 0.060 0.106 0.054 0.000 0.000 -0.000 3/10800 780.0 0.059 0.105 0.053 0.000 0.000 -0.000 3/10800 790.0 0.058 0.103 0.052 0.000 0.000 -0.000 3/10800 800.0 0.057 0.102 0.052 0.000 0.000 -0.000 3/10800 810.0 0.057 0.101 0.051 0.000 0.000 -0.000 3/10800 820.0 0.056 0.100 0.050 0.000 0.000 -0.000 3/10800 830.0 0.055 0.098 0.050 0.000 0.000 -0.000 3/10800 840.0 0.055 0.097 0.049 0.000 0.000 -0.000 3/10800 850.0 0.054 0.096 0.049 0.000 0.000 -0.000 3/10800 860.0 0.053 0.095 0.048 0.000 0.000 -0.000 3/10800 870.0 0.053 0.094 0.047 0.000 0.000 -0.000 3/10800 880.0 0.052 0.093 0.047 0.000 0.000 -0.000 3/10800 890.0 0.052 0.092 0.046 0.000 0.000 -0.000 3/10800 900.0 0.051 0.091 0.046 0.000 0.000 -0.000 3/10800 910.0 0.050 0.090 0.045 0.000 0.000 -0.000 3/10800 920.0 0.050 0.089 0.045 0.000 0.000 -0.000 3/10800 930.0 0.049 0.088 0.044 0.000 0.000 -0.000 3/10800 940.0 0.049 0.087 0.044 0.000 0.000 -0.000 3/10800 950.0 0.048 0.086 0.043 0.000 0.000 -0.000 3/10800 960.0 0.048 0.085 0.043 0.000 0.000 -0.000 3/10800 970.0 0.047 0.084 0.043 0.000 0.000 -0.000 3/10800 980.0 0.047 0.083 0.042 0.000 0.000 -0.000 3/10800 990.0 0.046 0.082 0.042 0.000 0.000 -0.000 3/10800 1000.0 0.046 0.082 0.041 0.000 0.000 -0.000 3/10800 Thermal conductivity related properties were written into "kappa-m5123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:55:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|