----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:28:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.495562498664104 0.000000000000000 0.000000000000000 b -2.747781249332052 4.759296731928199 0.000000000000000 c 0.000000000000000 0.000000000000000 13.527889410000000 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 2 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 *3 O 0.47972262322282 0.52027737677718 0.25000000000000 15.999 4 O 0.52027737677718 0.04055475355436 0.75000000000000 15.999 5 O 0.52027737677718 0.47972262322282 0.75000000000000 15.999 6 O 0.04055475355436 0.52027737677718 0.25000000000000 15.999 7 O 0.47972262322282 0.95944524644564 0.25000000000000 15.999 8 O 0.95944524644564 0.47972262322282 0.75000000000000 15.999 *9 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 *11 Ba 0.33333333333333 0.66666666666667 0.59774164593776 137.327 *12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 14 Ba 0.66666666666667 0.33333333333333 0.09774164593776 137.327 15 Ba 0.66666666666667 0.33333333333333 0.40225835406224 137.327 16 Ba 0.33333333333333 0.66666666666667 0.90225835406224 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.495562498664104 0.000000000000000 0.000000000000000 b -2.747781249332052 4.759296731928199 0.000000000000000 c 0.000000000000000 0.000000000000000 13.527889410000000 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 > 1 2 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 > 2 *3 O 0.47972262322282 0.52027737677718 0.25000000000000 15.999 > 3 4 O 0.52027737677718 0.04055475355436 0.75000000000000 15.999 > 4 5 O 0.52027737677718 0.47972262322282 0.75000000000000 15.999 > 5 6 O 0.04055475355436 0.52027737677718 0.25000000000000 15.999 > 6 7 O 0.47972262322282 0.95944524644564 0.25000000000000 15.999 > 7 8 O 0.95944524644564 0.47972262322282 0.75000000000000 15.999 > 8 *9 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 9 10 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 10 *11 Ba 0.33333333333333 0.66666666666667 0.59774164593776 137.327 > 11 *12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 12 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 14 Ba 0.66666666666667 0.33333333333333 0.09774164593776 137.327 > 14 15 Ba 0.66666666666667 0.33333333333333 0.40225835406224 137.327 > 15 16 Ba 0.33333333333333 0.66666666666667 0.90225835406224 137.327 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.486687495992314 0.000000000000000 0.000000000000000 b -8.243343747996157 14.277890195784597 0.000000000000000 c 0.000000000000000 0.000000000000000 13.527889410000000 Atomic positions (fractional): *1 B 0.22222222222222 0.11111111111111 0.75000000000000 10.811 > 1 2 B 0.55555555555556 0.11111111111111 0.75000000000000 10.811 > 1 3 B 0.88888888888889 0.11111111111111 0.75000000000000 10.811 > 1 4 B 0.22222222222222 0.44444444444444 0.75000000000000 10.811 > 1 5 B 0.55555555555556 0.44444444444444 0.75000000000000 10.811 > 1 6 B 0.88888888888889 0.44444444444444 0.75000000000000 10.811 > 1 7 B 0.22222222222222 0.77777777777778 0.75000000000000 10.811 > 1 8 B 0.55555555555556 0.77777777777778 0.75000000000000 10.811 > 1 9 B 0.88888888888889 0.77777777777778 0.75000000000000 10.811 > 1 10 B 0.11111111111111 0.22222222222222 0.25000000000000 10.811 > 2 11 B 0.44444444444444 0.22222222222222 0.25000000000000 10.811 > 2 12 B 0.77777777777778 0.22222222222222 0.25000000000000 10.811 > 2 13 B 0.11111111111111 0.55555555555556 0.25000000000000 10.811 > 2 14 B 0.44444444444444 0.55555555555556 0.25000000000000 10.811 > 2 15 B 0.77777777777778 0.55555555555556 0.25000000000000 10.811 > 2 16 B 0.11111111111111 0.88888888888889 0.25000000000000 10.811 > 2 17 B 0.44444444444444 0.88888888888889 0.25000000000000 10.811 > 2 18 B 0.77777777777778 0.88888888888889 0.25000000000000 10.811 > 2 *19 O 0.15990754107427 0.17342579225906 0.25000000000000 15.999 > 3 20 O 0.49324087440761 0.17342579225906 0.25000000000000 15.999 > 3 21 O 0.82657420774094 0.17342579225906 0.25000000000000 15.999 > 3 22 O 0.15990754107427 0.50675912559239 0.25000000000000 15.999 > 3 23 O 0.49324087440761 0.50675912559239 0.25000000000000 15.999 > 3 24 O 0.82657420774094 0.50675912559239 0.25000000000000 15.999 > 3 25 O 0.15990754107427 0.84009245892573 0.25000000000000 15.999 > 3 26 O 0.49324087440761 0.84009245892573 0.25000000000000 15.999 > 3 27 O 0.82657420774094 0.84009245892573 0.25000000000000 15.999 > 3 28 O 0.17342579225906 0.01351825118479 0.75000000000000 15.999 > 4 29 O 0.50675912559239 0.01351825118479 0.75000000000000 15.999 > 4 30 O 0.84009245892573 0.01351825118479 0.75000000000000 15.999 > 4 31 O 0.17342579225906 0.34685158451812 0.75000000000000 15.999 > 4 32 O 0.50675912559239 0.34685158451812 0.75000000000000 15.999 > 4 33 O 0.84009245892573 0.34685158451812 0.75000000000000 15.999 > 4 34 O 0.17342579225906 0.68018491785145 0.75000000000000 15.999 > 4 35 O 0.50675912559239 0.68018491785145 0.75000000000000 15.999 > 4 36 O 0.84009245892573 0.68018491785145 0.75000000000000 15.999 > 4 37 O 0.17342579225906 0.15990754107427 0.75000000000000 15.999 > 5 38 O 0.50675912559239 0.15990754107427 0.75000000000000 15.999 > 5 39 O 0.84009245892573 0.15990754107427 0.75000000000000 15.999 > 5 40 O 0.17342579225906 0.49324087440761 0.75000000000000 15.999 > 5 41 O 0.50675912559239 0.49324087440761 0.75000000000000 15.999 > 5 42 O 0.84009245892573 0.49324087440761 0.75000000000000 15.999 > 5 43 O 0.17342579225906 0.82657420774094 0.75000000000000 15.999 > 5 44 O 0.50675912559239 0.82657420774094 0.75000000000000 15.999 > 5 45 O 0.84009245892573 0.82657420774094 0.75000000000000 15.999 > 5 46 O 0.01351825118479 0.17342579225906 0.25000000000000 15.999 > 6 47 O 0.34685158451812 0.17342579225906 0.25000000000000 15.999 > 6 48 O 0.68018491785145 0.17342579225906 0.25000000000000 15.999 > 6 49 O 0.01351825118479 0.50675912559239 0.25000000000000 15.999 > 6 50 O 0.34685158451812 0.50675912559239 0.25000000000000 15.999 > 6 51 O 0.68018491785145 0.50675912559239 0.25000000000000 15.999 > 6 52 O 0.01351825118479 0.84009245892573 0.25000000000000 15.999 > 6 53 O 0.34685158451812 0.84009245892573 0.25000000000000 15.999 > 6 54 O 0.68018491785145 0.84009245892573 0.25000000000000 15.999 > 6 55 O 0.15990754107427 0.31981508214855 0.25000000000000 15.999 > 7 56 O 0.49324087440761 0.31981508214855 0.25000000000000 15.999 > 7 57 O 0.82657420774094 0.31981508214855 0.25000000000000 15.999 > 7 58 O 0.15990754107427 0.65314841548188 0.25000000000000 15.999 > 7 59 O 0.49324087440761 0.65314841548188 0.25000000000000 15.999 > 7 60 O 0.82657420774094 0.65314841548188 0.25000000000000 15.999 > 7 61 O 0.15990754107427 0.98648174881521 0.25000000000000 15.999 > 7 62 O 0.49324087440761 0.98648174881521 0.25000000000000 15.999 > 7 63 O 0.82657420774094 0.98648174881521 0.25000000000000 15.999 > 7 64 O 0.31981508214855 0.15990754107427 0.75000000000000 15.999 > 8 65 O 0.65314841548188 0.15990754107427 0.75000000000000 15.999 > 8 66 O 0.98648174881521 0.15990754107427 0.75000000000000 15.999 > 8 67 O 0.31981508214855 0.49324087440761 0.75000000000000 15.999 > 8 68 O 0.65314841548188 0.49324087440761 0.75000000000000 15.999 > 8 69 O 0.98648174881521 0.49324087440761 0.75000000000000 15.999 > 8 70 O 0.31981508214855 0.82657420774094 0.75000000000000 15.999 > 8 71 O 0.65314841548188 0.82657420774094 0.75000000000000 15.999 > 8 72 O 0.98648174881521 0.82657420774094 0.75000000000000 15.999 > 8 *73 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 9 74 P 0.33333333333333 0.00000000000000 0.00000000000000 30.974 > 9 75 P 0.66666666666667 0.00000000000000 0.00000000000000 30.974 > 9 76 P 0.00000000000000 0.33333333333333 0.00000000000000 30.974 > 9 77 P 0.33333333333333 0.33333333333333 0.00000000000000 30.974 > 9 78 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 9 79 P 0.00000000000000 0.66666666666667 0.00000000000000 30.974 > 9 80 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 9 81 P 0.66666666666667 0.66666666666667 0.00000000000000 30.974 > 9 82 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 10 83 P 0.33333333333333 0.00000000000000 0.50000000000000 30.974 > 10 84 P 0.66666666666667 0.00000000000000 0.50000000000000 30.974 > 10 85 P 0.00000000000000 0.33333333333333 0.50000000000000 30.974 > 10 86 P 0.33333333333333 0.33333333333333 0.50000000000000 30.974 > 10 87 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 10 88 P 0.00000000000000 0.66666666666667 0.50000000000000 30.974 > 10 89 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 10 90 P 0.66666666666667 0.66666666666667 0.50000000000000 30.974 > 10 *91 Ba 0.11111111111111 0.22222222222222 0.59774164593776 137.327 > 11 92 Ba 0.44444444444444 0.22222222222222 0.59774164593776 137.327 > 11 93 Ba 0.77777777777778 0.22222222222222 0.59774164593776 137.327 > 11 94 Ba 0.11111111111111 0.55555555555556 0.59774164593776 137.327 > 11 95 Ba 0.44444444444444 0.55555555555556 0.59774164593776 137.327 > 11 96 Ba 0.77777777777778 0.55555555555556 0.59774164593776 137.327 > 11 97 Ba 0.11111111111111 0.88888888888889 0.59774164593776 137.327 > 11 98 Ba 0.44444444444444 0.88888888888889 0.59774164593776 137.327 > 11 99 Ba 0.77777777777778 0.88888888888889 0.59774164593776 137.327 > 11 *100 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 12 101 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 12 102 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 12 103 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 12 104 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 12 105 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 12 106 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 12 107 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 12 108 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 12 109 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 110 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 13 111 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 13 112 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 13 113 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 13 114 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 13 115 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 13 116 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 13 117 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 13 118 Ba 0.22222222222222 0.11111111111111 0.09774164593776 137.327 > 14 119 Ba 0.55555555555556 0.11111111111111 0.09774164593776 137.327 > 14 120 Ba 0.88888888888889 0.11111111111111 0.09774164593776 137.327 > 14 121 Ba 0.22222222222222 0.44444444444444 0.09774164593776 137.327 > 14 122 Ba 0.55555555555556 0.44444444444444 0.09774164593776 137.327 > 14 123 Ba 0.88888888888889 0.44444444444444 0.09774164593776 137.327 > 14 124 Ba 0.22222222222222 0.77777777777778 0.09774164593776 137.327 > 14 125 Ba 0.55555555555556 0.77777777777778 0.09774164593776 137.327 > 14 126 Ba 0.88888888888889 0.77777777777778 0.09774164593776 137.327 > 14 127 Ba 0.22222222222222 0.11111111111111 0.40225835406224 137.327 > 15 128 Ba 0.55555555555556 0.11111111111111 0.40225835406224 137.327 > 15 129 Ba 0.88888888888889 0.11111111111111 0.40225835406224 137.327 > 15 130 Ba 0.22222222222222 0.44444444444444 0.40225835406224 137.327 > 15 131 Ba 0.55555555555556 0.44444444444444 0.40225835406224 137.327 > 15 132 Ba 0.88888888888889 0.44444444444444 0.40225835406224 137.327 > 15 133 Ba 0.22222222222222 0.77777777777778 0.40225835406224 137.327 > 15 134 Ba 0.55555555555556 0.77777777777778 0.40225835406224 137.327 > 15 135 Ba 0.88888888888889 0.77777777777778 0.40225835406224 137.327 > 15 136 Ba 0.11111111111111 0.22222222222222 0.90225835406224 137.327 > 16 137 Ba 0.44444444444444 0.22222222222222 0.90225835406224 137.327 > 16 138 Ba 0.77777777777778 0.22222222222222 0.90225835406224 137.327 > 16 139 Ba 0.11111111111111 0.55555555555556 0.90225835406224 137.327 > 16 140 Ba 0.44444444444444 0.55555555555556 0.90225835406224 137.327 > 16 141 Ba 0.77777777777778 0.55555555555556 0.90225835406224 137.327 > 16 142 Ba 0.11111111111111 0.88888888888889 0.90225835406224 137.327 > 16 143 Ba 0.44444444444444 0.88888888888889 0.90225835406224 137.327 > 16 144 Ba 0.77777777777778 0.88888888888889 0.90225835406224 137.327 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3667082 0.0000000 0.0000000 0.0000000 5.3667082 0.0000000 0.0000000 0.0000000 6.6272198 -------------------------- Born effective charges -------------------------- 1 B 3.3936771 0.0000000 0.0000000 0.0000000 3.3936771 0.0000000 0.0000000 0.0000000 0.6668012 2 B 3.3936771 0.0000000 0.0000000 0.0000000 3.3936771 0.0000000 0.0000000 0.0000000 0.6668012 3 O -2.8293650 0.3183579 0.0000000 0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 4 O -2.2779529 0.0000000 0.0000000 0.0000000 -3.0131690 0.0000000 0.0000000 0.0000000 -1.6206384 5 O -2.8293650 0.3183579 0.0000000 0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 6 O -2.8293650 -0.3183579 0.0000000 -0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 7 O -2.2779529 0.0000000 0.0000000 0.0000000 -3.0131690 0.0000000 0.0000000 0.0000000 -1.6206384 8 O -2.8293650 -0.3183579 0.0000000 -0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 9 P -3.1180081 -0.0000000 0.0000000 0.0000000 -3.1180081 0.0000000 0.0000000 0.0000000 -3.9747605 10 P -3.1180081 -0.0000000 0.0000000 0.0000000 -3.1180081 0.0000000 0.0000000 0.0000000 -3.9747605 11 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 12 Ba 2.6282706 0.0000000 0.0000000 0.0000000 2.6282706 0.0000000 0.0000000 0.0000000 2.4958437 13 Ba 2.6282706 0.0000000 0.0000000 0.0000000 2.6282706 0.0000000 0.0000000 0.0000000 2.4958437 14 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 15 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 16 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 10920/10920 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 545 Number of blocks in projector: 380 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 127 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (545, 534), data: False |-- (110, 110), data: True |-- (127, 122), data: True |-- (308, 302), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 80 / 80 - Time: 0.436 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.451 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 10920/10920 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 545 Number of blocks in projector: 380 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 308 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 127 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (545, 534), data: False |-- (110, 110), data: True |-- (127, 122), data: True |-- (308, 302), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:28:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:28:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.495562498664104 0.000000000000000 0.000000000000000 b -2.747781249332052 4.759296731928199 0.000000000000000 c 0.000000000000000 0.000000000000000 13.527889410000000 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 2 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 3 O 0.47972262322282 0.52027737677718 0.25000000000000 15.999 4 O 0.52027737677718 0.04055475355436 0.75000000000000 15.999 5 O 0.52027737677718 0.47972262322282 0.75000000000000 15.999 6 O 0.04055475355436 0.52027737677718 0.25000000000000 15.999 7 O 0.47972262322282 0.95944524644564 0.25000000000000 15.999 8 O 0.95944524644564 0.47972262322282 0.75000000000000 15.999 9 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 11 Ba 0.33333333333333 0.66666666666667 0.59774164593776 137.327 12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 14 Ba 0.66666666666667 0.33333333333333 0.09774164593776 137.327 15 Ba 0.66666666666667 0.33333333333333 0.40225835406224 137.327 16 Ba 0.33333333333333 0.66666666666667 0.90225835406224 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.486687495992314 0.000000000000000 0.000000000000000 b -8.243343747996157 14.277890195784597 0.000000000000000 c 0.000000000000000 0.000000000000000 13.527889410000000 Atomic positions (fractional): 1 B 0.22222222222222 0.11111111111111 0.75000000000000 10.811 > 1 2 B 0.55555555555556 0.11111111111111 0.75000000000000 10.811 > 1 3 B 0.88888888888889 0.11111111111111 0.75000000000000 10.811 > 1 4 B 0.22222222222222 0.44444444444444 0.75000000000000 10.811 > 1 5 B 0.55555555555556 0.44444444444444 0.75000000000000 10.811 > 1 6 B 0.88888888888889 0.44444444444444 0.75000000000000 10.811 > 1 7 B 0.22222222222222 0.77777777777778 0.75000000000000 10.811 > 1 8 B 0.55555555555556 0.77777777777778 0.75000000000000 10.811 > 1 9 B 0.88888888888889 0.77777777777778 0.75000000000000 10.811 > 1 10 B 0.11111111111111 0.22222222222222 0.25000000000000 10.811 > 10 11 B 0.44444444444444 0.22222222222222 0.25000000000000 10.811 > 10 12 B 0.77777777777778 0.22222222222222 0.25000000000000 10.811 > 10 13 B 0.11111111111111 0.55555555555556 0.25000000000000 10.811 > 10 14 B 0.44444444444444 0.55555555555556 0.25000000000000 10.811 > 10 15 B 0.77777777777778 0.55555555555556 0.25000000000000 10.811 > 10 16 B 0.11111111111111 0.88888888888889 0.25000000000000 10.811 > 10 17 B 0.44444444444444 0.88888888888889 0.25000000000000 10.811 > 10 18 B 0.77777777777778 0.88888888888889 0.25000000000000 10.811 > 10 19 O 0.15990754107427 0.17342579225906 0.25000000000000 15.999 > 19 20 O 0.49324087440761 0.17342579225906 0.25000000000000 15.999 > 19 21 O 0.82657420774094 0.17342579225906 0.25000000000000 15.999 > 19 22 O 0.15990754107427 0.50675912559239 0.25000000000000 15.999 > 19 23 O 0.49324087440761 0.50675912559239 0.25000000000000 15.999 > 19 24 O 0.82657420774094 0.50675912559239 0.25000000000000 15.999 > 19 25 O 0.15990754107427 0.84009245892573 0.25000000000000 15.999 > 19 26 O 0.49324087440761 0.84009245892573 0.25000000000000 15.999 > 19 27 O 0.82657420774094 0.84009245892573 0.25000000000000 15.999 > 19 28 O 0.17342579225906 0.01351825118479 0.75000000000000 15.999 > 28 29 O 0.50675912559239 0.01351825118479 0.75000000000000 15.999 > 28 30 O 0.84009245892573 0.01351825118479 0.75000000000000 15.999 > 28 31 O 0.17342579225906 0.34685158451812 0.75000000000000 15.999 > 28 32 O 0.50675912559239 0.34685158451812 0.75000000000000 15.999 > 28 33 O 0.84009245892573 0.34685158451812 0.75000000000000 15.999 > 28 34 O 0.17342579225906 0.68018491785145 0.75000000000000 15.999 > 28 35 O 0.50675912559239 0.68018491785145 0.75000000000000 15.999 > 28 36 O 0.84009245892573 0.68018491785145 0.75000000000000 15.999 > 28 37 O 0.17342579225906 0.15990754107427 0.75000000000000 15.999 > 37 38 O 0.50675912559239 0.15990754107427 0.75000000000000 15.999 > 37 39 O 0.84009245892573 0.15990754107427 0.75000000000000 15.999 > 37 40 O 0.17342579225906 0.49324087440761 0.75000000000000 15.999 > 37 41 O 0.50675912559239 0.49324087440761 0.75000000000000 15.999 > 37 42 O 0.84009245892573 0.49324087440761 0.75000000000000 15.999 > 37 43 O 0.17342579225906 0.82657420774094 0.75000000000000 15.999 > 37 44 O 0.50675912559239 0.82657420774094 0.75000000000000 15.999 > 37 45 O 0.84009245892573 0.82657420774094 0.75000000000000 15.999 > 37 46 O 0.01351825118479 0.17342579225906 0.25000000000000 15.999 > 46 47 O 0.34685158451812 0.17342579225906 0.25000000000000 15.999 > 46 48 O 0.68018491785145 0.17342579225906 0.25000000000000 15.999 > 46 49 O 0.01351825118479 0.50675912559239 0.25000000000000 15.999 > 46 50 O 0.34685158451812 0.50675912559239 0.25000000000000 15.999 > 46 51 O 0.68018491785145 0.50675912559239 0.25000000000000 15.999 > 46 52 O 0.01351825118479 0.84009245892573 0.25000000000000 15.999 > 46 53 O 0.34685158451812 0.84009245892573 0.25000000000000 15.999 > 46 54 O 0.68018491785145 0.84009245892573 0.25000000000000 15.999 > 46 55 O 0.15990754107427 0.31981508214855 0.25000000000000 15.999 > 55 56 O 0.49324087440761 0.31981508214855 0.25000000000000 15.999 > 55 57 O 0.82657420774094 0.31981508214855 0.25000000000000 15.999 > 55 58 O 0.15990754107427 0.65314841548188 0.25000000000000 15.999 > 55 59 O 0.49324087440761 0.65314841548188 0.25000000000000 15.999 > 55 60 O 0.82657420774094 0.65314841548188 0.25000000000000 15.999 > 55 61 O 0.15990754107427 0.98648174881521 0.25000000000000 15.999 > 55 62 O 0.49324087440761 0.98648174881521 0.25000000000000 15.999 > 55 63 O 0.82657420774094 0.98648174881521 0.25000000000000 15.999 > 55 64 O 0.31981508214855 0.15990754107427 0.75000000000000 15.999 > 64 65 O 0.65314841548188 0.15990754107427 0.75000000000000 15.999 > 64 66 O 0.98648174881521 0.15990754107427 0.75000000000000 15.999 > 64 67 O 0.31981508214855 0.49324087440761 0.75000000000000 15.999 > 64 68 O 0.65314841548188 0.49324087440761 0.75000000000000 15.999 > 64 69 O 0.98648174881521 0.49324087440761 0.75000000000000 15.999 > 64 70 O 0.31981508214855 0.82657420774094 0.75000000000000 15.999 > 64 71 O 0.65314841548188 0.82657420774094 0.75000000000000 15.999 > 64 72 O 0.98648174881521 0.82657420774094 0.75000000000000 15.999 > 64 73 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 73 74 P 0.33333333333333 0.00000000000000 0.00000000000000 30.974 > 73 75 P 0.66666666666667 0.00000000000000 0.00000000000000 30.974 > 73 76 P 0.00000000000000 0.33333333333333 0.00000000000000 30.974 > 73 77 P 0.33333333333333 0.33333333333333 0.00000000000000 30.974 > 73 78 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 73 79 P 0.00000000000000 0.66666666666667 0.00000000000000 30.974 > 73 80 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 73 81 P 0.66666666666667 0.66666666666667 0.00000000000000 30.974 > 73 82 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 82 83 P 0.33333333333333 0.00000000000000 0.50000000000000 30.974 > 82 84 P 0.66666666666667 0.00000000000000 0.50000000000000 30.974 > 82 85 P 0.00000000000000 0.33333333333333 0.50000000000000 30.974 > 82 86 P 0.33333333333333 0.33333333333333 0.50000000000000 30.974 > 82 87 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 82 88 P 0.00000000000000 0.66666666666667 0.50000000000000 30.974 > 82 89 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 82 90 P 0.66666666666667 0.66666666666667 0.50000000000000 30.974 > 82 91 Ba 0.11111111111111 0.22222222222222 0.59774164593776 137.327 > 91 92 Ba 0.44444444444444 0.22222222222222 0.59774164593776 137.327 > 91 93 Ba 0.77777777777778 0.22222222222222 0.59774164593776 137.327 > 91 94 Ba 0.11111111111111 0.55555555555556 0.59774164593776 137.327 > 91 95 Ba 0.44444444444444 0.55555555555556 0.59774164593776 137.327 > 91 96 Ba 0.77777777777778 0.55555555555556 0.59774164593776 137.327 > 91 97 Ba 0.11111111111111 0.88888888888889 0.59774164593776 137.327 > 91 98 Ba 0.44444444444444 0.88888888888889 0.59774164593776 137.327 > 91 99 Ba 0.77777777777778 0.88888888888889 0.59774164593776 137.327 > 91 100 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 100 101 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 100 102 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 100 103 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 100 104 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 100 105 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 100 106 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 100 107 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 100 108 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 100 109 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 109 110 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 109 111 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 109 112 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 109 113 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 109 114 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 109 115 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 109 116 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 109 117 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 109 118 Ba 0.22222222222222 0.11111111111111 0.09774164593776 137.327 > 118 119 Ba 0.55555555555556 0.11111111111111 0.09774164593776 137.327 > 118 120 Ba 0.88888888888889 0.11111111111111 0.09774164593776 137.327 > 118 121 Ba 0.22222222222222 0.44444444444444 0.09774164593776 137.327 > 118 122 Ba 0.55555555555556 0.44444444444444 0.09774164593776 137.327 > 118 123 Ba 0.88888888888889 0.44444444444444 0.09774164593776 137.327 > 118 124 Ba 0.22222222222222 0.77777777777778 0.09774164593776 137.327 > 118 125 Ba 0.55555555555556 0.77777777777778 0.09774164593776 137.327 > 118 126 Ba 0.88888888888889 0.77777777777778 0.09774164593776 137.327 > 118 127 Ba 0.22222222222222 0.11111111111111 0.40225835406224 137.327 > 127 128 Ba 0.55555555555556 0.11111111111111 0.40225835406224 137.327 > 127 129 Ba 0.88888888888889 0.11111111111111 0.40225835406224 137.327 > 127 130 Ba 0.22222222222222 0.44444444444444 0.40225835406224 137.327 > 127 131 Ba 0.55555555555556 0.44444444444444 0.40225835406224 137.327 > 127 132 Ba 0.88888888888889 0.44444444444444 0.40225835406224 137.327 > 127 133 Ba 0.22222222222222 0.77777777777778 0.40225835406224 137.327 > 127 134 Ba 0.55555555555556 0.77777777777778 0.40225835406224 137.327 > 127 135 Ba 0.88888888888889 0.77777777777778 0.40225835406224 137.327 > 127 136 Ba 0.11111111111111 0.22222222222222 0.90225835406224 137.327 > 136 137 Ba 0.44444444444444 0.22222222222222 0.90225835406224 137.327 > 136 138 Ba 0.77777777777778 0.22222222222222 0.90225835406224 137.327 > 136 139 Ba 0.11111111111111 0.55555555555556 0.90225835406224 137.327 > 136 140 Ba 0.44444444444444 0.55555555555556 0.90225835406224 137.327 > 136 141 Ba 0.77777777777778 0.55555555555556 0.90225835406224 137.327 > 136 142 Ba 0.11111111111111 0.88888888888889 0.90225835406224 137.327 > 136 143 Ba 0.44444444444444 0.88888888888889 0.90225835406224 137.327 > 136 144 Ba 0.77777777777778 0.88888888888889 0.90225835406224 137.327 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3667082 0.0000000 0.0000000 0.0000000 5.3667082 0.0000000 0.0000000 0.0000000 6.6272198 -------------------------- Born effective charges -------------------------- 1 B 3.3936771 0.0000000 0.0000000 0.0000000 3.3936771 0.0000000 0.0000000 0.0000000 0.6668012 2 B 3.3936771 0.0000000 0.0000000 0.0000000 3.3936771 0.0000000 0.0000000 0.0000000 0.6668012 3 O -2.8293650 0.3183579 0.0000000 0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 4 O -2.2779529 0.0000000 0.0000000 0.0000000 -3.0131690 0.0000000 0.0000000 0.0000000 -1.6206384 5 O -2.8293650 0.3183579 0.0000000 0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 6 O -2.8293650 -0.3183579 0.0000000 -0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 7 O -2.2779529 0.0000000 0.0000000 0.0000000 -3.0131690 0.0000000 0.0000000 0.0000000 -1.6206384 8 O -2.8293650 -0.3183579 0.0000000 -0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 9 P -3.1180081 -0.0000000 0.0000000 0.0000000 -3.1180081 0.0000000 0.0000000 0.0000000 -3.9747605 10 P -3.1180081 -0.0000000 0.0000000 0.0000000 -3.1180081 0.0000000 0.0000000 0.0000000 -3.9747605 11 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 12 Ba 2.6282706 0.0000000 0.0000000 0.0000000 2.6282706 0.0000000 0.0000000 0.0000000 2.4958437 13 Ba 2.6282706 0.0000000 0.0000000 0.0000000 2.6282706 0.0000000 0.0000000 0.0000000 2.4958437 14 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 15 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 16 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 100, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:28:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:28:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.495562498664104 0.000000000000000 0.000000000000000 b -2.747781249332052 4.759296731928199 0.000000000000000 c 0.000000000000000 0.000000000000000 13.527889410000000 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.75000000000000 10.811 2 B 0.33333333333333 0.66666666666667 0.25000000000000 10.811 3 O 0.47972262322282 0.52027737677718 0.25000000000000 15.999 4 O 0.52027737677718 0.04055475355436 0.75000000000000 15.999 5 O 0.52027737677718 0.47972262322282 0.75000000000000 15.999 6 O 0.04055475355436 0.52027737677718 0.25000000000000 15.999 7 O 0.47972262322282 0.95944524644564 0.25000000000000 15.999 8 O 0.95944524644564 0.47972262322282 0.75000000000000 15.999 9 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 11 Ba 0.33333333333333 0.66666666666667 0.59774164593776 137.327 12 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 13 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 14 Ba 0.66666666666667 0.33333333333333 0.09774164593776 137.327 15 Ba 0.66666666666667 0.33333333333333 0.40225835406224 137.327 16 Ba 0.33333333333333 0.66666666666667 0.90225835406224 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.486687495992314 0.000000000000000 0.000000000000000 b -8.243343747996157 14.277890195784597 0.000000000000000 c 0.000000000000000 0.000000000000000 13.527889410000000 Atomic positions (fractional): 1 B 0.22222222222222 0.11111111111111 0.75000000000000 10.811 > 1 2 B 0.55555555555556 0.11111111111111 0.75000000000000 10.811 > 1 3 B 0.88888888888889 0.11111111111111 0.75000000000000 10.811 > 1 4 B 0.22222222222222 0.44444444444444 0.75000000000000 10.811 > 1 5 B 0.55555555555556 0.44444444444444 0.75000000000000 10.811 > 1 6 B 0.88888888888889 0.44444444444444 0.75000000000000 10.811 > 1 7 B 0.22222222222222 0.77777777777778 0.75000000000000 10.811 > 1 8 B 0.55555555555556 0.77777777777778 0.75000000000000 10.811 > 1 9 B 0.88888888888889 0.77777777777778 0.75000000000000 10.811 > 1 10 B 0.11111111111111 0.22222222222222 0.25000000000000 10.811 > 10 11 B 0.44444444444444 0.22222222222222 0.25000000000000 10.811 > 10 12 B 0.77777777777778 0.22222222222222 0.25000000000000 10.811 > 10 13 B 0.11111111111111 0.55555555555556 0.25000000000000 10.811 > 10 14 B 0.44444444444444 0.55555555555556 0.25000000000000 10.811 > 10 15 B 0.77777777777778 0.55555555555556 0.25000000000000 10.811 > 10 16 B 0.11111111111111 0.88888888888889 0.25000000000000 10.811 > 10 17 B 0.44444444444444 0.88888888888889 0.25000000000000 10.811 > 10 18 B 0.77777777777778 0.88888888888889 0.25000000000000 10.811 > 10 19 O 0.15990754107427 0.17342579225906 0.25000000000000 15.999 > 19 20 O 0.49324087440761 0.17342579225906 0.25000000000000 15.999 > 19 21 O 0.82657420774094 0.17342579225906 0.25000000000000 15.999 > 19 22 O 0.15990754107427 0.50675912559239 0.25000000000000 15.999 > 19 23 O 0.49324087440761 0.50675912559239 0.25000000000000 15.999 > 19 24 O 0.82657420774094 0.50675912559239 0.25000000000000 15.999 > 19 25 O 0.15990754107427 0.84009245892573 0.25000000000000 15.999 > 19 26 O 0.49324087440761 0.84009245892573 0.25000000000000 15.999 > 19 27 O 0.82657420774094 0.84009245892573 0.25000000000000 15.999 > 19 28 O 0.17342579225906 0.01351825118479 0.75000000000000 15.999 > 28 29 O 0.50675912559239 0.01351825118479 0.75000000000000 15.999 > 28 30 O 0.84009245892573 0.01351825118479 0.75000000000000 15.999 > 28 31 O 0.17342579225906 0.34685158451812 0.75000000000000 15.999 > 28 32 O 0.50675912559239 0.34685158451812 0.75000000000000 15.999 > 28 33 O 0.84009245892573 0.34685158451812 0.75000000000000 15.999 > 28 34 O 0.17342579225906 0.68018491785145 0.75000000000000 15.999 > 28 35 O 0.50675912559239 0.68018491785145 0.75000000000000 15.999 > 28 36 O 0.84009245892573 0.68018491785145 0.75000000000000 15.999 > 28 37 O 0.17342579225906 0.15990754107427 0.75000000000000 15.999 > 37 38 O 0.50675912559239 0.15990754107427 0.75000000000000 15.999 > 37 39 O 0.84009245892573 0.15990754107427 0.75000000000000 15.999 > 37 40 O 0.17342579225906 0.49324087440761 0.75000000000000 15.999 > 37 41 O 0.50675912559239 0.49324087440761 0.75000000000000 15.999 > 37 42 O 0.84009245892573 0.49324087440761 0.75000000000000 15.999 > 37 43 O 0.17342579225906 0.82657420774094 0.75000000000000 15.999 > 37 44 O 0.50675912559239 0.82657420774094 0.75000000000000 15.999 > 37 45 O 0.84009245892573 0.82657420774094 0.75000000000000 15.999 > 37 46 O 0.01351825118479 0.17342579225906 0.25000000000000 15.999 > 46 47 O 0.34685158451812 0.17342579225906 0.25000000000000 15.999 > 46 48 O 0.68018491785145 0.17342579225906 0.25000000000000 15.999 > 46 49 O 0.01351825118479 0.50675912559239 0.25000000000000 15.999 > 46 50 O 0.34685158451812 0.50675912559239 0.25000000000000 15.999 > 46 51 O 0.68018491785145 0.50675912559239 0.25000000000000 15.999 > 46 52 O 0.01351825118479 0.84009245892573 0.25000000000000 15.999 > 46 53 O 0.34685158451812 0.84009245892573 0.25000000000000 15.999 > 46 54 O 0.68018491785145 0.84009245892573 0.25000000000000 15.999 > 46 55 O 0.15990754107427 0.31981508214855 0.25000000000000 15.999 > 55 56 O 0.49324087440761 0.31981508214855 0.25000000000000 15.999 > 55 57 O 0.82657420774094 0.31981508214855 0.25000000000000 15.999 > 55 58 O 0.15990754107427 0.65314841548188 0.25000000000000 15.999 > 55 59 O 0.49324087440761 0.65314841548188 0.25000000000000 15.999 > 55 60 O 0.82657420774094 0.65314841548188 0.25000000000000 15.999 > 55 61 O 0.15990754107427 0.98648174881521 0.25000000000000 15.999 > 55 62 O 0.49324087440761 0.98648174881521 0.25000000000000 15.999 > 55 63 O 0.82657420774094 0.98648174881521 0.25000000000000 15.999 > 55 64 O 0.31981508214855 0.15990754107427 0.75000000000000 15.999 > 64 65 O 0.65314841548188 0.15990754107427 0.75000000000000 15.999 > 64 66 O 0.98648174881521 0.15990754107427 0.75000000000000 15.999 > 64 67 O 0.31981508214855 0.49324087440761 0.75000000000000 15.999 > 64 68 O 0.65314841548188 0.49324087440761 0.75000000000000 15.999 > 64 69 O 0.98648174881521 0.49324087440761 0.75000000000000 15.999 > 64 70 O 0.31981508214855 0.82657420774094 0.75000000000000 15.999 > 64 71 O 0.65314841548188 0.82657420774094 0.75000000000000 15.999 > 64 72 O 0.98648174881521 0.82657420774094 0.75000000000000 15.999 > 64 73 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 73 74 P 0.33333333333333 0.00000000000000 0.00000000000000 30.974 > 73 75 P 0.66666666666667 0.00000000000000 0.00000000000000 30.974 > 73 76 P 0.00000000000000 0.33333333333333 0.00000000000000 30.974 > 73 77 P 0.33333333333333 0.33333333333333 0.00000000000000 30.974 > 73 78 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 73 79 P 0.00000000000000 0.66666666666667 0.00000000000000 30.974 > 73 80 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 73 81 P 0.66666666666667 0.66666666666667 0.00000000000000 30.974 > 73 82 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 82 83 P 0.33333333333333 0.00000000000000 0.50000000000000 30.974 > 82 84 P 0.66666666666667 0.00000000000000 0.50000000000000 30.974 > 82 85 P 0.00000000000000 0.33333333333333 0.50000000000000 30.974 > 82 86 P 0.33333333333333 0.33333333333333 0.50000000000000 30.974 > 82 87 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 82 88 P 0.00000000000000 0.66666666666667 0.50000000000000 30.974 > 82 89 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 82 90 P 0.66666666666667 0.66666666666667 0.50000000000000 30.974 > 82 91 Ba 0.11111111111111 0.22222222222222 0.59774164593776 137.327 > 91 92 Ba 0.44444444444444 0.22222222222222 0.59774164593776 137.327 > 91 93 Ba 0.77777777777778 0.22222222222222 0.59774164593776 137.327 > 91 94 Ba 0.11111111111111 0.55555555555556 0.59774164593776 137.327 > 91 95 Ba 0.44444444444444 0.55555555555556 0.59774164593776 137.327 > 91 96 Ba 0.77777777777778 0.55555555555556 0.59774164593776 137.327 > 91 97 Ba 0.11111111111111 0.88888888888889 0.59774164593776 137.327 > 91 98 Ba 0.44444444444444 0.88888888888889 0.59774164593776 137.327 > 91 99 Ba 0.77777777777778 0.88888888888889 0.59774164593776 137.327 > 91 100 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 100 101 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 100 102 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 100 103 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 100 104 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 100 105 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 100 106 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 100 107 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 100 108 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 100 109 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 109 110 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 109 111 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 109 112 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 109 113 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 109 114 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 109 115 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 109 116 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 109 117 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 109 118 Ba 0.22222222222222 0.11111111111111 0.09774164593776 137.327 > 118 119 Ba 0.55555555555556 0.11111111111111 0.09774164593776 137.327 > 118 120 Ba 0.88888888888889 0.11111111111111 0.09774164593776 137.327 > 118 121 Ba 0.22222222222222 0.44444444444444 0.09774164593776 137.327 > 118 122 Ba 0.55555555555556 0.44444444444444 0.09774164593776 137.327 > 118 123 Ba 0.88888888888889 0.44444444444444 0.09774164593776 137.327 > 118 124 Ba 0.22222222222222 0.77777777777778 0.09774164593776 137.327 > 118 125 Ba 0.55555555555556 0.77777777777778 0.09774164593776 137.327 > 118 126 Ba 0.88888888888889 0.77777777777778 0.09774164593776 137.327 > 118 127 Ba 0.22222222222222 0.11111111111111 0.40225835406224 137.327 > 127 128 Ba 0.55555555555556 0.11111111111111 0.40225835406224 137.327 > 127 129 Ba 0.88888888888889 0.11111111111111 0.40225835406224 137.327 > 127 130 Ba 0.22222222222222 0.44444444444444 0.40225835406224 137.327 > 127 131 Ba 0.55555555555556 0.44444444444444 0.40225835406224 137.327 > 127 132 Ba 0.88888888888889 0.44444444444444 0.40225835406224 137.327 > 127 133 Ba 0.22222222222222 0.77777777777778 0.40225835406224 137.327 > 127 134 Ba 0.55555555555556 0.77777777777778 0.40225835406224 137.327 > 127 135 Ba 0.88888888888889 0.77777777777778 0.40225835406224 137.327 > 127 136 Ba 0.11111111111111 0.22222222222222 0.90225835406224 137.327 > 136 137 Ba 0.44444444444444 0.22222222222222 0.90225835406224 137.327 > 136 138 Ba 0.77777777777778 0.22222222222222 0.90225835406224 137.327 > 136 139 Ba 0.11111111111111 0.55555555555556 0.90225835406224 137.327 > 136 140 Ba 0.44444444444444 0.55555555555556 0.90225835406224 137.327 > 136 141 Ba 0.77777777777778 0.55555555555556 0.90225835406224 137.327 > 136 142 Ba 0.11111111111111 0.88888888888889 0.90225835406224 137.327 > 136 143 Ba 0.44444444444444 0.88888888888889 0.90225835406224 137.327 > 136 144 Ba 0.77777777777778 0.88888888888889 0.90225835406224 137.327 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3667082 0.0000000 0.0000000 0.0000000 5.3667082 0.0000000 0.0000000 0.0000000 6.6272198 -------------------------- Born effective charges -------------------------- 1 B 3.3936771 0.0000000 0.0000000 0.0000000 3.3936771 0.0000000 0.0000000 0.0000000 0.6668012 2 B 3.3936771 0.0000000 0.0000000 0.0000000 3.3936771 0.0000000 0.0000000 0.0000000 0.6668012 3 O -2.8293650 0.3183579 0.0000000 0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 4 O -2.2779529 0.0000000 0.0000000 0.0000000 -3.0131690 0.0000000 0.0000000 0.0000000 -1.6206384 5 O -2.8293650 0.3183579 0.0000000 0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 6 O -2.8293650 -0.3183579 0.0000000 -0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 7 O -2.2779529 0.0000000 0.0000000 0.0000000 -3.0131690 0.0000000 0.0000000 0.0000000 -1.6206384 8 O -2.8293650 -0.3183579 0.0000000 -0.3183579 -2.4617570 0.0000000 0.0000000 0.0000000 -1.6206384 9 P -3.1180081 -0.0000000 0.0000000 0.0000000 -3.1180081 0.0000000 0.0000000 0.0000000 -3.9747605 10 P -3.1180081 -0.0000000 0.0000000 0.0000000 -3.1180081 0.0000000 0.0000000 0.0000000 -3.9747605 11 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 12 Ba 2.6282706 0.0000000 0.0000000 0.0000000 2.6282706 0.0000000 0.0000000 0.0000000 2.4958437 13 Ba 2.6282706 0.0000000 0.0000000 0.0000000 2.6282706 0.0000000 0.0000000 0.0000000 2.4958437 14 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 15 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 16 Ba 2.5163716 -0.0000000 0.0000000 0.0000000 2.5163716 0.0000000 0.0000000 0.0000000 2.8370153 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 11 11 4 ] 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: 0.59, Number of G-points: 309, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 6.157 ( 0.000 0.000 0.000) 0.000 6.157 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.326 ( 0.000 0.000 0.000) 0.000 6.585 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 0.000) 0.000 6.799 ( 0.000 0.000 0.000) 0.000 7.749 ( 0.000 0.000 0.000) 0.000 16.570 ( 0.000 0.000 0.000) 0.000 16.570 ( 0.000 0.000 0.000) 0.000 16.595 ( 0.000 0.000 0.000) 0.000 16.595 ( 0.000 0.000 0.000) 0.000 20.939 ( 0.000 0.000 0.000) 0.000 21.228 ( 0.000 0.000 0.000) 0.000 26.567 ( 0.000 0.000 0.000) 0.000 26.576 ( 0.000 0.000 0.000) 0.000 35.586 ( 0.000 0.000 0.000) 0.000 35.586 ( 0.000 0.000 0.000) 0.000 35.609 ( 0.000 0.000 0.000) 0.000 35.609 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 18.641 10.763 0.000) 21.525 0.537 ( 23.449 13.538 0.000) 27.077 0.918 ( 39.715 22.929 0.000) 45.859 1.442 ( -13.458 -7.770 0.000) 15.539 1.465 ( 6.308 3.642 0.000) 7.283 1.559 ( 12.660 7.309 0.000) 14.619 1.826 ( 2.094 1.209 0.000) 2.418 2.077 ( 12.113 6.994 0.000) 13.987 2.253 ( -7.660 -4.423 0.000) 8.845 2.434 ( 0.211 0.122 0.000) 0.243 2.618 ( 6.609 3.816 0.000) 7.632 2.724 ( 0.133 0.077 0.000) 0.154 2.999 ( -1.861 -1.074 0.000) 2.149 3.005 ( -1.176 -0.679 0.000) 1.357 3.186 ( -2.404 -1.388 0.000) 2.776 3.223 ( -0.139 -0.080 0.000) 0.161 3.399 ( 7.341 4.238 0.000) 8.476 3.565 ( 2.366 1.366 0.000) 2.732 3.659 ( -0.866 -0.500 0.000) 1.000 3.668 ( 9.987 5.766 0.000) 11.532 3.827 ( -0.053 -0.031 0.000) 0.062 4.407 ( 0.881 0.509 0.000) 1.018 4.872 ( 3.078 1.777 0.000) 3.554 5.149 ( -3.959 -2.286 0.000) 4.572 5.193 ( -0.030 -0.018 0.000) 0.035 5.420 ( -1.366 -0.789 0.000) 1.577 5.445 ( 0.941 0.543 0.000) 1.087 6.083 ( -6.230 -3.597 0.000) 7.194 6.179 ( 2.144 1.238 0.000) 2.475 6.199 ( 2.696 1.557 0.000) 3.113 6.363 ( 3.096 1.787 0.000) 3.575 6.701 ( 10.017 5.783 0.000) 11.566 6.710 ( 9.785 5.649 0.000) 11.298 6.992 ( 15.560 8.984 0.000) 17.968 7.655 ( -7.850 -4.532 0.000) 9.065 8.139 ( 1.142 0.659 0.000) 1.319 16.574 ( 0.427 0.246 0.000) 0.493 16.601 ( 0.519 0.299 0.000) 0.599 16.654 ( 5.227 3.018 0.000) 6.036 16.740 ( 5.561 3.211 0.000) 6.421 20.943 ( 0.354 0.204 0.000) 0.409 21.195 ( -2.793 -1.612 0.000) 3.225 26.546 ( -1.804 -1.041 0.000) 2.083 26.558 ( -1.574 -0.909 0.000) 1.818 35.567 ( -1.718 -0.992 0.000) 1.984 35.590 ( -1.673 -0.966 0.000) 1.932 35.723 ( 9.707 5.605 0.000) 11.209 36.848 ( -0.261 -0.151 0.000) 0.301 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 13.497 7.792 0.000) 15.585 1.015 ( 19.450 11.229 0.000) 22.459 1.196 ( -7.064 -4.078 0.000) 8.156 1.644 ( 9.167 5.293 0.000) 10.586 1.679 ( 24.377 14.074 0.000) 28.148 1.863 ( 17.466 10.084 0.000) 20.168 1.887 ( 3.233 1.867 0.000) 3.733 2.021 ( -9.266 -5.350 0.000) 10.699 2.346 ( 6.948 4.011 0.000) 8.023 2.440 ( 0.324 0.187 0.000) 0.375 2.709 ( 3.682 2.126 0.000) 4.252 2.814 ( 7.173 4.142 0.000) 8.283 2.931 ( -4.535 -2.618 0.000) 5.237 2.980 ( -0.733 -0.423 0.000) 0.846 3.139 ( -1.740 -1.004 0.000) 2.009 3.219 ( -0.157 -0.091 0.000) 0.181 3.629 ( 13.398 7.735 0.000) 15.470 3.634 ( 3.723 2.150 0.000) 4.299 3.635 ( -1.185 -0.684 0.000) 1.368 3.867 ( 4.323 2.496 0.000) 4.992 3.872 ( 6.477 3.740 0.000) 7.479 4.431 ( 1.099 0.635 0.000) 1.269 4.956 ( 4.296 2.480 0.000) 4.960 5.044 ( -5.224 -3.016 0.000) 6.032 5.214 ( 2.151 1.242 0.000) 2.484 5.351 ( -5.378 -3.105 0.000) 6.210 5.461 ( 0.302 0.174 0.000) 0.349 5.931 ( -7.196 -4.155 0.000) 8.310 6.250 ( 4.093 2.363 0.000) 4.726 6.275 ( 3.888 2.245 0.000) 4.490 6.448 ( 4.355 2.515 0.000) 5.029 6.994 ( 15.611 9.013 0.000) 18.026 6.997 ( 15.353 8.864 0.000) 17.728 7.400 ( 19.794 11.428 0.000) 22.857 7.462 ( -8.072 -4.660 0.000) 9.321 8.177 ( 2.282 1.317 0.000) 2.635 16.592 ( 1.263 0.729 0.000) 1.459 16.619 ( 1.162 0.671 0.000) 1.342 16.814 ( 8.800 5.081 0.000) 10.161 16.907 ( 9.086 5.246 0.000) 10.491 20.954 ( 0.545 0.315 0.000) 0.629 21.118 ( -3.890 -2.246 0.000) 4.492 26.495 ( -2.680 -1.547 0.000) 3.095 26.509 ( -2.704 -1.561 0.000) 3.122 35.515 ( -2.852 -1.646 0.000) 3.293 35.535 ( -3.274 -1.890 0.000) 3.781 35.991 ( 13.419 7.747 0.000) 15.495 36.841 ( -0.350 -0.202 0.000) 0.404 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -1.334 -0.770 0.000) 1.540 1.252 ( 9.269 5.352 0.000) 10.703 1.380 ( 13.508 7.799 0.000) 15.598 1.823 ( -7.842 -4.527 0.000) 9.055 1.836 ( 7.591 4.383 0.000) 8.766 1.914 ( 4.090 2.361 0.000) 4.723 1.959 ( 3.181 1.837 0.000) 3.674 2.370 ( 21.424 12.369 0.000) 24.738 2.410 ( 0.026 0.015 0.000) 0.030 2.447 ( 0.205 0.118 0.000) 0.237 2.814 ( -5.379 -3.105 0.000) 6.211 2.814 ( 4.655 2.687 0.000) 5.375 2.990 ( 1.869 1.079 0.000) 2.158 3.001 ( 9.338 5.392 0.000) 10.783 3.102 ( -1.761 -1.017 0.000) 2.033 3.218 ( 0.105 0.061 0.000) 0.122 3.609 ( -1.143 -0.660 0.000) 1.319 3.720 ( 3.957 2.284 0.000) 4.569 3.919 ( -1.684 -0.972 0.000) 1.944 3.948 ( 13.046 7.532 0.000) 15.064 4.033 ( 11.499 6.639 0.000) 13.277 4.448 ( 0.298 0.172 0.000) 0.344 4.921 ( -6.278 -3.625 0.000) 7.249 5.057 ( 4.839 2.794 0.000) 5.587 5.176 ( -9.838 -5.680 0.000) 11.360 5.288 ( 4.362 2.518 0.000) 5.037 5.457 ( -0.620 -0.358 0.000) 0.716 5.775 ( -6.740 -3.891 0.000) 7.783 6.347 ( 4.413 2.548 0.000) 5.095 6.359 ( 3.489 2.015 0.000) 4.029 6.552 ( 5.102 2.945 0.000) 5.891 7.345 ( -2.318 -1.338 0.000) 2.676 7.347 ( 15.561 8.984 0.000) 17.968 7.349 ( 15.692 9.060 0.000) 18.119 7.811 ( 16.650 9.613 0.000) 19.226 8.236 ( 2.870 1.657 0.000) 3.315 16.630 ( 2.089 1.206 0.000) 2.413 16.652 ( 1.752 1.011 0.000) 2.023 17.020 ( 9.398 5.426 0.000) 10.852 17.119 ( 9.615 5.551 0.000) 11.102 20.964 ( 0.287 0.165 0.000) 0.331 21.038 ( -3.053 -1.763 0.000) 3.526 26.434 ( -2.788 -1.610 0.000) 3.220 26.445 ( -2.877 -1.661 0.000) 3.322 35.447 ( -3.247 -1.875 0.000) 3.749 35.452 ( -4.023 -2.323 0.000) 4.646 36.273 ( 11.522 6.652 0.000) 13.304 36.834 ( -0.244 -0.141 0.000) 0.282 ======================= Grid point 4 (5/48) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 1.324 0.764 0.000) 1.529 1.350 ( -3.104 -1.792 0.000) 3.584 1.609 ( 7.370 4.255 0.000) 8.510 1.767 ( 4.540 2.621 0.000) 5.242 1.953 ( 0.058 0.034 0.000) 0.067 1.962 ( 3.823 2.207 0.000) 4.414 2.020 ( 2.230 1.288 0.000) 2.575 2.387 ( -1.862 -1.075 0.000) 2.150 2.449 ( -0.024 -0.014 0.000) 0.027 2.714 ( -0.644 -0.372 0.000) 0.744 2.745 ( 10.006 5.777 0.000) 11.554 2.891 ( 2.295 1.325 0.000) 2.650 3.060 ( 4.182 2.415 0.000) 4.829 3.063 ( -1.619 -0.935 0.000) 1.869 3.192 ( 7.371 4.256 0.000) 8.512 3.222 ( 0.174 0.101 0.000) 0.201 3.585 ( -1.040 -0.600 0.000) 1.201 3.801 ( 3.166 1.828 0.000) 3.655 3.860 ( -2.004 -1.157 0.000) 2.314 4.143 ( 5.833 3.368 0.000) 6.735 4.345 ( 13.809 7.973 0.000) 15.945 4.437 ( -1.333 -0.770 0.000) 1.539 4.728 ( -11.720 -6.767 0.000) 13.534 4.995 ( -5.024 -2.901 0.000) 5.801 5.165 ( 4.603 2.658 0.000) 5.315 5.388 ( 4.006 2.313 0.000) 4.625 5.440 ( -0.588 -0.340 0.000) 0.679 5.642 ( -5.063 -2.923 0.000) 5.846 6.422 ( 2.152 1.243 0.000) 2.485 6.433 ( 3.164 1.826 0.000) 3.653 6.669 ( 5.290 3.054 0.000) 6.109 7.332 ( 0.206 0.119 0.000) 0.237 7.650 ( 11.253 6.497 0.000) 12.994 7.653 ( 11.271 6.507 0.000) 13.015 8.112 ( 10.411 6.011 0.000) 12.021 8.294 ( 2.208 1.275 0.000) 2.550 16.678 ( 2.076 1.199 0.000) 2.397 16.692 ( 1.705 0.985 0.000) 1.969 17.206 ( 6.981 4.030 0.000) 8.061 17.309 ( 7.183 4.147 0.000) 8.295 20.955 ( -1.195 -0.690 0.000) 1.380 20.999 ( -0.420 -0.243 0.000) 0.485 26.375 ( -2.326 -1.343 0.000) 2.686 26.391 ( -1.969 -1.137 0.000) 2.273 35.365 ( -3.448 -1.991 0.000) 3.981 35.382 ( -2.532 -1.462 0.000) 2.924 36.481 ( 7.168 4.139 0.000) 8.277 36.831 ( -0.060 -0.034 0.000) 0.069 ======================= Grid point 5 (6/48) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 2.892 1.669 0.000) 3.339 1.218 ( -5.510 -3.181 0.000) 6.362 1.714 ( 2.258 1.304 0.000) 2.608 1.909 ( 5.093 2.940 0.000) 5.881 1.941 ( -0.589 -0.340 0.000) 0.680 2.012 ( 0.977 0.564 0.000) 1.129 2.054 ( 0.791 0.457 0.000) 0.914 2.338 ( -1.975 -1.140 0.000) 2.281 2.447 ( -0.061 -0.035 0.000) 0.071 2.681 ( -0.640 -0.369 0.000) 0.739 2.920 ( 0.524 0.302 0.000) 0.605 2.928 ( 4.831 2.789 0.000) 5.578 3.030 ( -1.404 -0.811 0.000) 1.621 3.148 ( 3.068 1.771 0.000) 3.542 3.218 ( -0.690 -0.398 0.000) 0.797 3.309 ( 2.951 1.704 0.000) 3.407 3.566 ( -0.525 -0.303 0.000) 0.606 3.852 ( 1.246 0.719 0.000) 1.438 3.861 ( 1.331 0.768 0.000) 1.537 4.222 ( 1.608 0.929 0.000) 1.857 4.406 ( -0.623 -0.360 0.000) 0.719 4.477 ( -8.443 -4.875 0.000) 9.750 4.571 ( 5.634 3.253 0.000) 6.506 4.940 ( -0.801 -0.462 0.000) 0.925 5.241 ( 1.941 1.121 0.000) 2.241 5.416 ( -0.266 -0.153 0.000) 0.307 5.466 ( 1.633 0.943 0.000) 1.886 5.563 ( -1.942 -1.121 0.000) 2.242 6.453 ( 0.689 0.398 0.000) 0.795 6.481 ( 1.116 0.644 0.000) 1.288 6.764 ( 2.628 1.517 0.000) 3.035 7.333 ( -0.114 -0.066 0.000) 0.132 7.823 ( 4.086 2.359 0.000) 4.718 7.826 ( 4.059 2.344 0.000) 4.687 8.272 ( 4.357 2.515 0.000) 5.031 8.321 ( -0.087 -0.050 0.000) 0.100 16.713 ( 0.878 0.507 0.000) 1.014 16.720 ( 0.720 0.415 0.000) 0.831 17.313 ( 2.553 1.474 0.000) 2.948 17.420 ( 2.644 1.527 0.000) 3.053 20.932 ( -0.576 -0.332 0.000) 0.665 20.998 ( 0.069 0.040 0.000) 0.080 26.339 ( -0.896 -0.517 0.000) 1.035 26.361 ( -0.710 -0.410 0.000) 0.819 35.310 ( -1.357 -0.784 0.000) 1.567 35.342 ( -0.968 -0.559 0.000) 1.118 36.586 ( 2.359 1.362 0.000) 2.724 36.831 ( 0.027 0.016 0.000) 0.032 ======================= Grid point 12 (7/48) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 9.437 16.345 0.000) 18.874 0.903 ( 12.323 21.344 0.000) 24.645 1.246 ( -6.060 -10.496 0.000) 12.120 1.471 ( 13.773 23.855 0.000) 27.545 1.658 ( 11.254 19.493 0.000) 22.509 1.748 ( 6.665 11.545 0.000) 13.331 1.844 ( 0.168 0.291 0.000) 0.336 2.132 ( -3.189 -5.524 0.000) 6.379 2.272 ( 5.666 9.814 0.000) 11.332 2.419 ( -1.136 -1.968 0.000) 2.272 2.724 ( 3.257 5.641 0.000) 6.514 2.753 ( 2.622 4.542 0.000) 5.244 2.944 ( -2.220 -3.845 0.000) 4.440 3.004 ( -0.271 -0.470 0.000) 0.542 3.136 ( -1.103 -1.910 0.000) 2.206 3.256 ( 1.125 1.949 0.000) 2.250 3.502 ( 3.755 6.503 0.000) 7.509 3.615 ( 2.187 3.789 0.000) 4.375 3.677 ( 1.964 3.401 0.000) 3.927 3.825 ( 4.816 8.342 0.000) 9.632 3.839 ( 1.094 1.895 0.000) 2.188 4.425 ( 0.719 1.246 0.000) 1.439 4.923 ( 1.901 3.292 0.000) 3.801 5.081 ( -2.567 -4.445 0.000) 5.133 5.198 ( 0.585 1.013 0.000) 1.170 5.373 ( -2.667 -4.620 0.000) 5.334 5.464 ( 0.635 1.100 0.000) 1.270 5.965 ( -4.361 -7.554 0.000) 8.723 6.249 ( 2.881 4.989 0.000) 5.761 6.256 ( 2.790 4.832 0.000) 5.579 6.422 ( 2.309 3.999 0.000) 4.618 6.904 ( 8.473 14.675 0.000) 16.945 6.909 ( 8.321 14.412 0.000) 16.641 7.277 ( 10.869 18.826 0.000) 21.738 7.512 ( -5.186 -8.982 0.000) 10.371 8.157 ( 0.701 1.213 0.000) 1.401 16.594 ( 0.897 1.553 0.000) 1.794 16.625 ( 1.075 1.863 0.000) 2.151 16.753 ( 4.238 7.340 0.000) 8.476 16.845 ( 4.495 7.786 0.000) 8.990 20.951 ( 0.305 0.528 0.000) 0.610 21.141 ( -2.194 -3.800 0.000) 4.387 26.510 ( -1.469 -2.544 0.000) 2.937 26.525 ( -1.439 -2.492 0.000) 2.878 35.536 ( -1.321 -2.287 0.000) 2.641 35.556 ( -1.392 -2.412 0.000) 2.785 35.911 ( 7.445 12.896 0.000) 14.891 36.837 ( -0.537 -0.930 0.000) 1.074 ======================= Grid point 13 (8/48) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.652 7.700 0.000) 7.728 1.132 ( 4.883 -2.202 0.000) 5.357 1.285 ( 11.479 15.510 0.000) 19.296 1.710 ( 7.433 2.907 0.000) 7.981 1.820 ( -0.578 -4.617 0.000) 4.653 1.923 ( 3.375 8.100 0.000) 8.775 2.057 ( -5.122 5.398 0.000) 7.441 2.199 ( 18.786 22.643 0.000) 29.422 2.367 ( 0.270 -6.395 0.000) 6.401 2.422 ( 4.120 3.575 0.000) 5.455 2.804 ( 1.476 5.033 0.000) 5.245 2.860 ( -3.758 -3.486 0.000) 5.126 2.919 ( 8.060 7.902 0.000) 11.287 2.964 ( -1.011 -3.876 0.000) 4.006 3.148 ( 0.041 5.067 0.000) 5.067 3.287 ( -1.743 6.203 0.000) 6.443 3.596 ( 3.077 0.131 0.000) 3.080 3.700 ( 2.882 4.581 0.000) 5.413 3.846 ( 9.021 11.843 0.000) 14.887 3.920 ( 0.803 0.568 0.000) 0.984 3.925 ( 6.667 3.667 0.000) 7.610 4.449 ( 0.562 1.188 0.000) 1.314 4.988 ( -4.542 -2.656 0.000) 5.261 4.991 ( 3.783 1.039 0.000) 3.923 5.231 ( -6.400 -9.465 0.000) 11.426 5.244 ( 3.207 2.131 0.000) 3.851 5.475 ( -0.619 0.888 0.000) 1.082 5.816 ( -4.914 -7.099 0.000) 8.634 6.360 ( 2.586 8.443 0.000) 8.830 6.365 ( 2.670 7.259 0.000) 7.734 6.507 ( 3.642 3.510 0.000) 5.058 7.224 ( 12.277 14.321 0.000) 18.864 7.225 ( 12.214 14.218 0.000) 18.744 7.369 ( -3.344 -4.162 0.000) 5.340 7.647 ( 14.029 13.013 0.000) 19.135 8.186 ( 2.373 -0.535 0.000) 2.432 16.633 ( 1.074 3.151 0.000) 3.329 16.663 ( 0.289 3.705 0.000) 3.716 16.924 ( 7.956 6.341 0.000) 10.174 17.024 ( 7.935 6.983 0.000) 10.570 20.962 ( 0.377 0.501 0.000) 0.627 21.064 ( -2.708 -3.160 0.000) 4.162 26.455 ( -2.113 -2.434 0.000) 3.223 26.467 ( -2.256 -2.734 0.000) 3.544 35.483 ( -2.605 -1.645 0.000) 3.081 35.499 ( -3.073 -1.729 0.000) 3.526 36.172 ( 9.576 10.292 0.000) 14.058 36.816 ( 0.023 -2.307 0.000) 2.307 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -3.747 3.886 0.000) 5.399 1.270 ( 7.942 -3.791 0.000) 8.800 1.557 ( 6.454 9.608 0.000) 11.575 1.775 ( -1.423 1.740 0.000) 2.248 1.830 ( 7.067 -2.162 0.000) 7.390 2.009 ( 0.090 4.457 0.000) 4.458 2.058 ( -1.927 6.412 0.000) 6.695 2.320 ( 2.050 -7.201 0.000) 7.487 2.486 ( 0.261 2.939 0.000) 2.950 2.619 ( 11.640 11.065 0.000) 16.060 2.767 ( -3.866 -0.612 0.000) 3.914 2.866 ( 1.956 1.668 0.000) 2.571 2.928 ( 2.533 -6.060 0.000) 6.568 3.128 ( 7.217 7.707 0.000) 10.558 3.209 ( -2.436 11.321 0.000) 11.580 3.326 ( -3.208 10.753 0.000) 11.221 3.633 ( -0.831 4.327 0.000) 4.406 3.789 ( 2.305 4.597 0.000) 5.142 3.888 ( -2.344 -1.655 0.000) 2.869 4.059 ( 7.450 3.699 0.000) 8.318 4.180 ( 14.473 8.271 0.000) 16.670 4.460 ( -0.807 1.119 0.000) 1.380 4.860 ( -9.401 -3.221 0.000) 9.937 5.015 ( -5.455 -10.176 0.000) 11.546 5.069 ( 5.928 -1.660 0.000) 6.156 5.338 ( 4.828 2.551 0.000) 5.460 5.462 ( -1.619 0.458 0.000) 1.682 5.675 ( -4.265 -6.100 0.000) 7.443 6.469 ( -0.142 9.545 0.000) 9.546 6.482 ( 0.437 11.162 0.000) 11.170 6.611 ( 4.976 3.213 0.000) 5.923 7.322 ( -0.036 -1.232 0.000) 1.232 7.547 ( 11.111 11.324 0.000) 15.865 7.550 ( 11.188 11.323 0.000) 15.918 7.957 ( 12.613 4.646 0.000) 13.442 8.221 ( 4.003 -3.492 0.000) 5.312 16.686 ( 0.854 4.297 0.000) 4.381 16.706 ( 0.020 4.548 0.000) 4.548 17.113 ( 8.197 4.079 0.000) 9.156 17.218 ( 8.125 4.677 0.000) 9.375 20.967 ( -0.525 0.033 0.000) 0.526 21.004 ( -1.228 -1.623 0.000) 2.036 26.397 ( -2.244 -2.141 0.000) 3.102 26.407 ( -1.884 -2.288 0.000) 2.964 35.424 ( -3.359 -0.383 0.000) 3.381 35.428 ( -4.064 -0.175 0.000) 4.067 36.398 ( 7.941 5.909 0.000) 9.898 36.797 ( 1.158 -3.700 0.000) 3.877 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -0.003 1.230 0.000) 1.230 1.270 ( -2.042 -3.051 0.000) 3.671 1.681 ( 2.350 2.173 0.000) 3.201 1.823 ( 3.537 1.724 0.000) 3.935 1.916 ( 5.270 -0.982 0.000) 5.361 2.019 ( -2.143 1.812 0.000) 2.806 2.113 ( 0.678 7.106 0.000) 7.138 2.286 ( 0.896 -6.011 0.000) 6.077 2.497 ( -1.936 2.918 0.000) 3.502 2.691 ( -1.151 -1.101 0.000) 1.593 2.843 ( 6.228 -0.356 0.000) 6.238 2.898 ( 1.525 -0.824 0.000) 1.733 2.932 ( 2.999 -2.090 0.000) 3.655 3.273 ( -4.342 12.910 0.000) 13.621 3.284 ( 3.946 5.076 0.000) 6.430 3.381 ( -5.199 14.511 0.000) 15.414 3.653 ( -4.169 8.608 0.000) 9.564 3.855 ( 0.825 3.445 0.000) 3.543 3.866 ( 0.090 2.220 0.000) 2.222 4.178 ( 4.275 0.419 0.000) 4.296 4.441 ( -2.488 1.266 0.000) 2.791 4.460 ( 11.000 3.546 0.000) 11.558 4.614 ( -12.612 -4.737 0.000) 13.472 4.909 ( 0.385 -5.671 0.000) 5.684 5.146 ( 6.457 -4.560 0.000) 7.905 5.429 ( 1.668 1.747 0.000) 2.415 5.442 ( 0.473 0.322 0.000) 0.572 5.568 ( -2.144 -4.467 0.000) 4.955 6.537 ( -3.455 10.838 0.000) 11.376 6.575 ( -3.263 12.626 0.000) 13.041 6.723 ( 4.469 2.759 0.000) 5.252 7.314 ( 0.628 -2.297 0.000) 2.381 7.782 ( 6.115 7.002 0.000) 9.296 7.785 ( 6.118 6.892 0.000) 9.215 8.148 ( 9.499 -2.701 0.000) 9.876 8.244 ( 4.519 -6.715 0.000) 8.094 16.735 ( -0.254 4.495 0.000) 4.502 16.744 ( -0.751 4.444 0.000) 4.507 17.255 ( 5.561 0.985 0.000) 5.647 17.364 ( 5.480 1.445 0.000) 5.667 20.945 ( -1.188 -0.309 0.000) 1.227 20.994 ( 0.302 -0.322 0.000) 0.442 26.348 ( -1.366 -1.471 0.000) 2.008 26.365 ( -0.906 -1.503 0.000) 1.755 35.364 ( -3.957 1.905 0.000) 4.391 35.378 ( -2.672 0.995 0.000) 2.852 36.539 ( 4.643 1.760 0.000) 4.965 36.785 ( 2.244 -4.586 0.000) 5.106 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 1.652 -2.861 0.000) 3.304 1.225 ( -2.398 4.153 0.000) 4.795 1.705 ( 0.805 -1.394 0.000) 1.610 1.867 ( 2.185 -3.784 0.000) 4.370 1.980 ( 2.106 -3.648 0.000) 4.213 1.985 ( -2.380 4.122 0.000) 4.760 2.183 ( -5.288 9.159 0.000) 10.575 2.240 ( 4.046 -7.008 0.000) 8.092 2.492 ( -1.748 3.028 0.000) 3.497 2.677 ( 0.122 -0.211 0.000) 0.244 2.879 ( 5.107 -8.846 0.000) 10.214 2.906 ( 1.051 -1.820 0.000) 2.102 2.961 ( -0.673 1.166 0.000) 1.346 3.300 ( -6.712 11.626 0.000) 13.424 3.344 ( -1.002 1.735 0.000) 2.004 3.411 ( -8.400 14.549 0.000) 16.800 3.659 ( -5.882 10.188 0.000) 11.764 3.883 ( -1.365 2.364 0.000) 2.730 3.891 ( -1.194 2.068 0.000) 2.388 4.213 ( 0.970 -1.679 0.000) 1.939 4.431 ( -0.725 1.256 0.000) 1.450 4.453 ( -2.366 4.098 0.000) 4.732 4.573 ( 1.702 -2.948 0.000) 3.404 4.888 ( 2.688 -4.656 0.000) 5.376 5.180 ( 4.098 -7.098 0.000) 8.196 5.426 ( -0.557 0.966 0.000) 1.115 5.474 ( 0.228 -0.395 0.000) 0.456 5.528 ( 1.332 -2.307 0.000) 2.664 6.560 ( -6.100 10.566 0.000) 12.201 6.609 ( -6.930 12.003 0.000) 13.860 6.780 ( -0.227 0.393 0.000) 0.454 7.305 ( 1.650 -2.858 0.000) 3.300 7.868 ( -1.323 2.292 0.000) 2.646 7.870 ( -1.250 2.165 0.000) 2.500 8.225 ( 4.602 -7.971 0.000) 9.204 8.238 ( 4.523 -7.833 0.000) 9.045 16.756 ( -2.197 3.805 0.000) 4.393 16.760 ( -2.088 3.617 0.000) 4.176 17.307 ( 1.208 -2.092 0.000) 2.416 17.417 ( 1.018 -1.763 0.000) 2.035 20.933 ( -0.211 0.366 0.000) 0.422 20.995 ( 0.197 -0.341 0.000) 0.393 26.329 ( 0.265 -0.459 0.000) 0.530 26.350 ( 0.397 -0.688 0.000) 0.794 35.340 ( -2.114 3.662 0.000) 4.228 35.360 ( -1.285 2.226 0.000) 2.570 36.586 ( 0.747 -1.294 0.000) 1.494 36.782 ( 2.769 -4.795 0.000) 5.537 ======================= Grid point 25 (12/48) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.232 -0.401 0.000) 0.463 1.097 ( 1.752 3.034 0.000) 3.503 1.562 ( 7.266 12.585 0.000) 14.532 1.743 ( 0.474 0.821 0.000) 0.948 1.797 ( 1.222 2.116 0.000) 2.444 2.030 ( 2.041 3.535 0.000) 4.082 2.157 ( 2.554 4.423 0.000) 5.107 2.224 ( -4.066 -7.043 0.000) 8.132 2.493 ( 1.964 3.402 0.000) 3.929 2.575 ( 8.174 14.158 0.000) 16.348 2.821 ( -0.075 -0.130 0.000) 0.150 2.858 ( -3.183 -5.513 0.000) 6.366 2.860 ( 0.754 1.306 0.000) 1.508 3.104 ( 5.861 10.151 0.000) 11.722 3.297 ( 4.952 8.577 0.000) 9.904 3.437 ( 5.084 8.806 0.000) 10.168 3.656 ( 3.579 6.199 0.000) 7.158 3.796 ( 2.897 5.018 0.000) 5.794 3.899 ( -1.122 -1.944 0.000) 2.245 4.005 ( 3.045 5.273 0.000) 6.089 4.085 ( 7.254 12.565 0.000) 14.508 4.473 ( 0.762 1.320 0.000) 1.524 4.937 ( -1.855 -3.213 0.000) 3.710 5.000 ( 0.023 0.039 0.000) 0.045 5.004 ( -7.756 -13.434 0.000) 15.512 5.301 ( 2.155 3.733 0.000) 4.310 5.481 ( -0.236 -0.410 0.000) 0.473 5.679 ( -4.034 -6.987 0.000) 8.068 6.535 ( 5.672 9.824 0.000) 11.344 6.546 ( 6.102 10.569 0.000) 12.205 6.582 ( 2.608 4.517 0.000) 5.216 7.316 ( -0.949 -1.644 0.000) 1.899 7.508 ( 8.433 14.606 0.000) 16.866 7.509 ( 8.464 14.660 0.000) 16.928 7.859 ( 4.968 8.604 0.000) 9.935 8.157 ( -1.358 -2.353 0.000) 2.717 16.704 ( 2.421 4.194 0.000) 4.842 16.742 ( 2.375 4.113 0.000) 4.749 17.052 ( 3.937 6.820 0.000) 7.875 17.165 ( 4.268 7.392 0.000) 8.535 20.971 ( 0.245 0.425 0.000) 0.491 21.007 ( -1.502 -2.601 0.000) 3.004 26.407 ( -1.491 -2.583 0.000) 2.982 26.410 ( -1.766 -3.058 0.000) 3.531 35.453 ( -0.865 -1.498 0.000) 1.730 35.469 ( -0.816 -1.414 0.000) 1.632 36.357 ( 4.940 8.556 0.000) 9.880 36.761 ( -1.861 -3.222 0.000) 3.721 ======================= Grid point 26 (13/48) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -4.938 -3.426 0.000) 6.010 1.220 ( 5.821 2.937 0.000) 6.519 1.701 ( -1.314 4.118 0.000) 4.323 1.797 ( 7.089 -0.277 0.000) 7.095 1.847 ( -0.863 4.207 0.000) 4.294 2.068 ( -0.528 2.171 0.000) 2.234 2.103 ( -0.254 -5.953 0.000) 5.959 2.261 ( 2.587 5.669 0.000) 6.231 2.540 ( 0.039 2.432 0.000) 2.432 2.686 ( 0.339 -0.981 0.000) 1.038 2.768 ( -0.580 -4.453 0.000) 4.491 2.867 ( 0.461 -1.505 0.000) 1.574 2.906 ( 3.699 6.096 0.000) 7.130 3.275 ( 4.313 7.137 0.000) 8.339 3.438 ( 0.397 11.040 0.000) 11.047 3.591 ( -0.865 14.732 0.000) 14.757 3.807 ( 1.422 14.166 0.000) 14.237 3.878 ( 1.347 4.166 0.000) 4.378 3.885 ( 0.397 1.943 0.000) 1.983 4.107 ( 4.522 1.829 0.000) 4.878 4.316 ( 9.475 5.490 0.000) 10.951 4.493 ( -0.936 2.371 0.000) 2.548 4.744 ( -8.794 -9.321 0.000) 12.814 4.866 ( -2.685 -4.547 0.000) 5.280 4.999 ( 3.157 -5.481 0.000) 6.325 5.380 ( 3.832 1.698 0.000) 4.191 5.464 ( -1.174 -0.276 0.000) 1.206 5.558 ( -2.849 -5.794 0.000) 6.457 6.684 ( 4.182 4.838 0.000) 6.395 6.712 ( 0.450 15.408 0.000) 15.415 6.746 ( 2.099 15.711 0.000) 15.851 7.284 ( -0.654 -3.188 0.000) 3.255 7.755 ( 6.731 9.848 0.000) 11.929 7.757 ( 6.724 9.789 0.000) 11.876 7.972 ( 5.707 -3.025 0.000) 6.459 8.101 ( 1.256 -8.908 0.000) 8.996 16.783 ( 1.107 5.663 0.000) 5.770 16.811 ( 0.014 5.925 0.000) 5.925 17.172 ( 4.987 2.004 0.000) 5.375 17.291 ( 4.665 2.824 0.000) 5.453 20.963 ( -1.355 -0.430 0.000) 1.421 20.982 ( 0.517 -0.581 0.000) 0.778 26.355 ( -1.588 -2.091 0.000) 2.626 26.363 ( -1.010 -2.150 0.000) 2.375 35.427 ( -1.658 0.638 0.000) 1.776 35.445 ( -2.305 1.783 0.000) 2.914 36.488 ( 3.900 3.445 0.000) 5.204 36.704 ( 0.316 -5.622 0.000) 5.631 ======================= Grid point 27 (14/48) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -0.041 -5.660 0.000) 5.660 1.317 ( -0.532 6.910 0.000) 6.931 1.696 ( -0.721 0.452 0.000) 0.851 1.837 ( -1.539 0.253 0.000) 1.560 1.883 ( 4.519 -3.272 0.000) 5.579 2.068 ( -2.213 3.421 0.000) 4.075 2.088 ( 4.972 -7.915 0.000) 9.347 2.348 ( -2.120 10.001 0.000) 10.223 2.544 ( -1.593 1.910 0.000) 2.488 2.669 ( -0.052 -1.230 0.000) 1.231 2.739 ( 2.719 -5.929 0.000) 6.523 2.855 ( 1.493 -3.713 0.000) 4.002 2.993 ( 0.366 4.234 0.000) 4.250 3.372 ( 0.869 3.809 0.000) 3.907 3.517 ( -4.149 11.721 0.000) 12.433 3.674 ( -5.542 13.698 0.000) 14.776 3.926 ( 0.033 3.680 0.000) 3.681 3.928 ( 0.153 3.453 0.000) 3.457 3.929 ( -7.028 19.466 0.000) 20.696 4.171 ( 2.161 -0.408 0.000) 2.199 4.472 ( 6.555 -2.205 0.000) 6.916 4.478 ( -3.004 2.323 0.000) 3.798 4.574 ( -6.168 1.181 0.000) 6.280 4.791 ( 1.009 -6.455 0.000) 6.533 5.000 ( 6.132 -10.567 0.000) 12.217 5.442 ( 2.722 -0.988 0.000) 2.896 5.446 ( -0.838 0.372 0.000) 0.917 5.485 ( -0.091 -3.964 0.000) 3.965 6.790 ( 1.782 4.692 0.000) 5.019 6.824 ( -7.063 18.645 0.000) 19.938 6.886 ( -6.190 19.053 0.000) 20.034 7.236 ( 0.913 -5.929 0.000) 5.999 7.901 ( 2.047 4.623 0.000) 5.056 7.902 ( 1.879 5.140 0.000) 5.473 8.006 ( 7.620 -11.641 0.000) 13.913 8.041 ( 5.312 -14.035 0.000) 15.007 16.839 ( -1.407 6.095 0.000) 6.255 16.849 ( -2.472 5.959 0.000) 6.451 17.243 ( 3.463 -2.056 0.000) 4.028 17.364 ( 3.026 -1.303 0.000) 3.294 20.945 ( -0.733 0.332 0.000) 0.804 20.985 ( 0.433 -0.558 0.000) 0.706 26.323 ( -0.433 -1.077 0.000) 1.161 26.337 ( -0.049 -1.386 0.000) 1.387 35.412 ( -1.803 2.284 0.000) 2.909 35.429 ( -3.058 4.411 0.000) 5.367 36.551 ( 1.952 -0.355 0.000) 1.984 36.671 ( 2.943 -6.727 0.000) 7.343 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -3.667 -6.351 0.000) 7.334 1.353 ( 4.740 8.210 0.000) 9.481 1.722 ( -0.023 -0.040 0.000) 0.046 1.810 ( 0.068 0.118 0.000) 0.136 1.902 ( 0.274 0.475 0.000) 0.548 1.959 ( -3.567 -6.179 0.000) 7.134 2.105 ( 0.993 1.719 0.000) 1.985 2.417 ( 4.901 8.489 0.000) 9.802 2.573 ( 0.531 0.920 0.000) 1.062 2.662 ( -0.686 -1.188 0.000) 1.371 2.687 ( -1.727 -2.991 0.000) 3.453 2.815 ( -2.083 -3.608 0.000) 4.167 3.013 ( 2.432 4.212 0.000) 4.863 3.384 ( 2.300 3.983 0.000) 4.599 3.617 ( 4.485 7.768 0.000) 8.970 3.796 ( 3.050 5.283 0.000) 6.100 3.944 ( 1.448 2.507 0.000) 2.895 3.945 ( 2.026 3.510 0.000) 4.053 4.122 ( 9.419 16.315 0.000) 18.838 4.156 ( 2.216 3.838 0.000) 4.431 4.382 ( 0.864 1.497 0.000) 1.729 4.544 ( 1.408 2.438 0.000) 2.816 4.595 ( -2.408 -4.172 0.000) 4.817 4.775 ( -3.337 -5.780 0.000) 6.674 4.866 ( -4.706 -8.152 0.000) 9.413 5.401 ( 0.359 0.621 0.000) 0.717 5.455 ( -0.256 -0.443 0.000) 0.511 5.465 ( -2.095 -3.628 0.000) 4.189 6.802 ( 4.175 7.231 0.000) 8.350 7.025 ( 9.167 15.878 0.000) 18.335 7.055 ( 9.136 15.824 0.000) 18.272 7.193 ( -3.576 -6.194 0.000) 7.152 7.837 ( -4.071 -7.052 0.000) 8.143 7.858 ( -4.086 -7.078 0.000) 8.172 7.924 ( 2.497 4.325 0.000) 4.994 7.939 ( 0.187 0.324 0.000) 0.374 16.888 ( 2.758 4.777 0.000) 5.515 16.911 ( 2.343 4.058 0.000) 4.686 17.192 ( 0.140 0.242 0.000) 0.280 17.325 ( 0.438 0.759 0.000) 0.877 20.956 ( -0.096 -0.167 0.000) 0.193 20.976 ( -0.143 -0.247 0.000) 0.285 26.322 ( -0.737 -1.276 0.000) 1.473 26.329 ( -0.767 -1.329 0.000) 1.534 35.442 ( 0.405 0.701 0.000) 0.809 35.484 ( 1.127 1.952 0.000) 2.254 36.532 ( 0.713 1.234 0.000) 1.425 36.603 ( -2.461 -4.262 0.000) 4.921 ======================= Grid point 38 (16/48) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 1.795 -3.109 0.000) 3.590 1.452 ( -2.981 5.164 0.000) 5.962 1.723 ( -1.405 2.433 0.000) 2.810 1.805 ( 2.417 -4.187 0.000) 4.834 1.852 ( -1.098 1.902 0.000) 2.196 1.937 ( 3.942 -6.829 0.000) 7.885 2.123 ( -1.009 1.747 0.000) 2.018 2.527 ( -4.102 7.105 0.000) 8.205 2.570 ( -0.623 1.078 0.000) 1.245 2.649 ( 0.364 -0.631 0.000) 0.729 2.659 ( 1.284 -2.224 0.000) 2.568 2.765 ( 2.820 -4.885 0.000) 5.641 3.055 ( -1.072 1.857 0.000) 2.144 3.422 ( -0.780 1.351 0.000) 1.561 3.708 ( -4.488 7.774 0.000) 8.976 3.821 ( -0.457 0.791 0.000) 0.913 3.972 ( -0.789 1.366 0.000) 1.578 3.979 ( -0.652 1.130 0.000) 1.304 4.213 ( -3.083 5.341 0.000) 6.167 4.307 ( -7.915 13.709 0.000) 15.829 4.399 ( 0.508 -0.880 0.000) 1.016 4.545 ( -2.872 4.974 0.000) 5.744 4.623 ( -0.684 1.184 0.000) 1.367 4.672 ( 2.781 -4.818 0.000) 5.563 4.752 ( 8.327 -14.423 0.000) 16.654 5.407 ( 1.029 -1.782 0.000) 2.058 5.429 ( 0.924 -1.600 0.000) 1.847 5.451 ( -0.079 0.138 0.000) 0.159 6.905 ( -3.898 6.751 0.000) 7.796 7.100 ( 4.276 -7.407 0.000) 8.553 7.212 ( -11.556 20.015 0.000) 23.111 7.261 ( -10.408 18.027 0.000) 20.816 7.700 ( 9.983 -17.291 0.000) 19.966 7.731 ( 9.416 -16.308 0.000) 18.831 7.976 ( -1.071 1.856 0.000) 2.143 7.976 ( -1.098 1.901 0.000) 2.195 16.944 ( -2.076 3.595 0.000) 4.151 16.947 ( -2.157 3.736 0.000) 4.314 17.191 ( 1.460 -2.529 0.000) 2.921 17.329 ( 0.904 -1.567 0.000) 1.809 20.955 ( -0.401 0.694 0.000) 0.802 20.973 ( 0.418 -0.724 0.000) 0.836 26.310 ( 0.135 -0.234 0.000) 0.271 26.316 ( 0.419 -0.726 0.000) 0.838 35.449 ( -0.689 1.194 0.000) 1.379 35.505 ( -1.513 2.621 0.000) 3.027 36.539 ( 0.233 -0.403 0.000) 0.465 36.562 ( 2.108 -3.652 0.000) 4.217 ======================= Grid point 133 (17/48) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 0.000 22.783) 22.783 0.429 ( -0.000 0.000 22.783) 22.783 0.597 ( 0.000 0.000 31.365) 31.365 1.191 ( 0.000 0.000 -17.092) 17.092 1.191 ( -0.000 0.000 -17.092) 17.092 1.554 ( 0.000 -0.000 -16.974) 16.974 1.959 ( 0.000 0.000 12.433) 12.433 1.959 ( 0.000 -0.000 12.433) 12.433 2.360 ( 0.000 0.000 -7.256) 7.256 2.360 ( 0.000 -0.000 -7.256) 7.256 2.528 ( 0.000 0.000 4.070) 4.070 2.701 ( -0.000 0.000 -3.373) 3.373 3.058 ( 0.000 -0.000 3.669) 3.669 3.058 ( 0.000 0.000 3.669) 3.669 3.199 ( 0.000 0.000 -2.630) 2.630 3.199 ( -0.000 0.000 -2.630) 2.630 3.393 ( 0.000 0.000 8.273) 8.273 3.559 ( 0.000 0.000 2.158) 2.158 3.559 ( 0.000 0.000 2.158) 2.158 3.652 ( 0.000 0.000 -1.825) 1.825 3.652 ( -0.000 0.000 -1.825) 1.825 3.755 ( 0.000 -0.000 -7.890) 7.890 5.231 ( -0.000 0.000 3.429) 3.429 5.231 ( 0.000 0.000 3.429) 3.429 5.396 ( 0.000 -0.000 -3.612) 3.612 5.396 ( 0.000 0.000 -3.612) 3.612 6.160 ( 0.000 0.000 0.221) 0.221 6.160 ( -0.000 0.000 0.221) 0.221 6.166 ( -0.000 -0.000 -0.042) 0.042 6.166 ( 0.000 0.000 -0.042) 0.042 6.458 ( 0.000 0.000 12.560) 12.560 6.587 ( -0.000 0.000 0.184) 0.184 6.596 ( 0.000 -0.000 -0.184) 0.184 6.788 ( -0.000 -0.000 -1.838) 1.838 7.427 ( 0.000 0.000 1.047) 1.047 7.659 ( 0.000 0.000 -8.788) 8.788 16.574 ( 0.000 0.000 0.375) 0.375 16.574 ( -0.000 0.000 0.375) 0.375 16.591 ( -0.000 0.000 -0.375) 0.375 16.591 ( 0.000 -0.000 -0.375) 0.375 21.176 ( 0.000 -0.000 0.885) 0.885 21.219 ( 0.000 -0.000 -0.933) 0.933 26.568 ( 0.000 -0.000 0.125) 0.125 26.574 ( 0.000 -0.000 -0.126) 0.126 35.590 ( -0.000 0.000 0.333) 0.333 35.590 ( -0.000 -0.000 0.333) 0.333 35.605 ( 0.000 -0.000 -0.333) 0.333 35.605 ( -0.000 0.000 -0.333) 0.333 ======================= Grid point 134 (18/48) ======================= q-point: ( 0.09 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 11.549 6.668 14.588) 19.765 0.681 ( 17.964 10.372 13.717) 24.868 1.082 ( 32.287 18.641 15.736) 40.466 1.213 ( -1.727 -0.997 -16.217) 16.339 1.283 ( 7.712 4.452 -15.219) 17.633 1.634 ( 9.840 5.681 -2.670) 11.672 1.976 ( 1.553 0.897 11.837) 11.972 2.054 ( 6.823 3.939 0.979) 7.939 2.240 ( -7.170 -4.140 -2.342) 8.604 2.363 ( 0.285 0.164 -7.150) 7.158 2.602 ( 4.444 2.566 -0.553) 5.161 2.693 ( -0.021 -0.012 -3.038) 3.038 3.042 ( -1.460 -0.843 4.019) 4.358 3.046 ( -0.946 -0.546 3.927) 4.076 3.175 ( -1.890 -1.091 -1.665) 2.745 3.196 ( -0.234 -0.135 -2.770) 2.783 3.459 ( 6.187 3.572 6.239) 9.485 3.580 ( 1.865 1.077 1.575) 2.668 3.647 ( -0.405 -0.234 -1.275) 1.358 3.683 ( 9.220 5.323 1.515) 10.753 3.747 ( 2.878 1.661 -7.745) 8.427 3.895 ( 11.466 6.620 -14.638) 19.737 5.179 ( -4.179 -2.413 4.048) 6.299 5.230 ( 0.135 0.078 3.726) 3.729 5.375 ( -2.147 -1.240 -4.368) 5.023 5.408 ( 0.826 0.477 -3.844) 3.960 5.679 ( -19.384 -11.191 31.263) 38.450 6.067 ( -7.078 -4.086 -1.974) 8.408 6.182 ( 2.207 1.274 0.377) 2.577 6.197 ( 2.596 1.499 -0.238) 3.007 6.497 ( 2.277 1.315 14.229) 14.470 6.702 ( 9.984 5.764 0.143) 11.530 6.709 ( 9.820 5.669 -0.139) 11.340 6.969 ( 13.066 7.544 -3.695) 15.534 7.601 ( -3.867 -2.232 -4.180) 6.116 7.820 ( 15.937 9.201 -19.712) 26.967 16.578 ( 0.440 0.254 0.398) 0.646 16.597 ( 0.505 0.292 -0.398) 0.706 16.653 ( 5.457 3.151 -0.053) 6.301 16.682 ( 7.682 4.435 -2.817) 9.307 21.067 ( -5.046 -2.913 6.765) 8.928 21.184 ( -2.914 -1.683 -1.223) 3.580 26.546 ( -1.867 -1.078 0.029) 2.157 26.551 ( -1.756 -1.014 -0.353) 2.058 35.570 ( -1.712 -0.988 0.355) 2.008 35.587 ( -1.679 -0.970 -0.356) 1.972 35.744 ( 11.430 6.599 2.470) 13.427 36.186 ( 28.634 16.532 -33.305) 46.930 ======================= Grid point 135 (19/48) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 11.198 6.465 5.790) 14.167 1.088 ( 17.566 10.142 7.528) 21.636 1.129 ( -2.561 -1.479 -6.515) 7.155 1.493 ( 10.338 5.969 -11.831) 16.807 1.745 ( 20.347 11.747 6.550) 24.391 1.909 ( 15.442 8.915 3.010) 18.083 2.025 ( 2.823 1.630 10.548) 11.040 2.031 ( -6.346 -3.664 1.726) 7.528 2.280 ( 8.644 4.991 -6.742) 12.045 2.374 ( 0.677 0.391 -6.643) 6.689 2.676 ( 2.736 1.580 -2.120) 3.805 2.751 ( 5.205 3.005 -5.056) 7.854 2.994 ( -2.767 -1.597 5.008) 5.940 3.026 ( -0.594 -0.343 4.383) 4.436 3.129 ( -1.930 -1.114 -1.384) 2.623 3.191 ( -0.165 -0.095 -2.962) 2.969 3.634 ( 1.610 0.929 0.096) 1.861 3.637 ( 0.835 0.482 0.087) 0.968 3.666 ( 12.279 7.089 3.724) 14.659 3.833 ( 6.052 3.494 -3.428) 7.784 3.877 ( 6.279 3.625 0.673) 7.281 4.102 ( 7.386 4.264 -17.058) 19.071 5.076 ( -4.912 -2.836 4.301) 7.118 5.250 ( 1.868 1.078 3.669) 4.256 5.287 ( -6.055 -3.496 -2.768) 7.519 5.424 ( -6.578 -3.798 24.655) 25.798 5.424 ( 0.564 0.325 -3.749) 3.805 5.899 ( -7.918 -4.572 -3.723) 9.872 6.254 ( 4.047 2.336 0.411) 4.691 6.272 ( 3.901 2.252 -0.340) 4.517 6.563 ( 3.753 2.167 12.337) 13.076 6.994 ( 15.573 8.991 0.057) 17.982 6.997 ( 15.391 8.886 -0.050) 17.772 7.188 ( 3.629 2.095 -15.309) 15.872 7.620 ( 8.687 5.015 9.915) 14.104 8.051 ( 7.150 4.128 -11.639) 14.270 16.596 ( 1.249 0.721 0.402) 1.497 16.615 ( 1.177 0.680 -0.402) 1.417 16.818 ( 9.063 5.233 0.575) 10.481 16.877 ( 9.797 5.657 -2.477) 11.581 21.001 ( -1.511 -0.872 4.042) 4.403 21.107 ( -3.740 -2.159 -1.257) 4.498 26.494 ( -2.696 -1.557 -0.046) 3.114 26.502 ( -2.621 -1.513 -0.558) 3.078 35.518 ( -2.914 -1.682 0.301) 3.378 35.532 ( -3.212 -1.855 -0.302) 3.722 36.042 ( 14.212 8.205 5.834) 17.417 36.578 ( 9.785 5.650 -21.885) 24.630 ======================= Grid point 136 (20/48) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.523 0.302 6.237) 6.266 1.213 ( 8.073 4.661 -4.190) 10.220 1.424 ( 12.546 7.243 4.593) 15.197 1.702 ( 8.075 4.662 -9.195) 13.095 1.846 ( -6.465 -3.733 2.258) 7.799 1.913 ( 2.154 1.243 -0.364) 2.513 2.094 ( 3.159 1.824 9.306) 9.995 2.391 ( 0.847 0.489 -5.545) 5.631 2.396 ( 14.545 8.397 1.875) 16.899 2.419 ( 7.470 4.313 1.170) 8.704 2.729 ( 0.863 0.498 -2.354) 2.556 2.880 ( 4.657 2.689 -2.502) 5.931 2.974 ( 3.522 2.034 1.520) 4.342 3.034 ( 1.519 0.877 4.242) 4.590 3.093 ( -1.215 -0.702 -1.358) 1.953 3.192 ( 0.350 0.202 -2.743) 2.773 3.625 ( -0.468 -0.270 1.653) 1.739 3.704 ( 3.151 1.819 -1.684) 4.009 3.942 ( 0.395 0.228 2.699) 2.738 3.963 ( 12.586 7.266 1.507) 14.611 4.023 ( 11.681 6.744 -1.059) 13.530 4.245 ( 5.986 3.456 -14.498) 16.062 4.954 ( -6.448 -3.723 3.498) 8.226 5.115 ( -9.139 -5.276 -2.588) 10.865 5.309 ( -4.482 -2.588 15.723) 16.553 5.312 ( 3.614 2.087 2.445) 4.837 5.431 ( 0.087 0.050 -2.609) 2.610 5.722 ( -7.944 -4.586 -5.643) 10.770 6.349 ( 4.270 2.465 0.190) 4.934 6.357 ( 3.616 2.087 -0.166) 4.178 6.663 ( 5.318 3.070 11.421) 12.967 7.209 ( 0.862 0.498 -12.813) 12.852 7.347 ( 15.579 8.995 0.028) 17.990 7.349 ( 15.672 9.048 -0.023) 18.097 7.898 ( 13.321 7.691 7.669) 17.188 8.182 ( 5.025 2.901 -5.507) 7.999 16.633 ( 2.040 1.178 0.326) 2.378 16.649 ( 1.801 1.040 -0.327) 2.106 17.030 ( 9.586 5.535 1.079) 11.122 17.099 ( 9.851 5.687 -1.941) 11.539 20.982 ( -0.582 -0.336 1.598) 1.734 21.032 ( -2.794 -1.613 -0.672) 3.296 26.433 ( -2.761 -1.594 -0.030) 3.188 26.441 ( -2.774 -1.602 -0.407) 3.229 35.447 ( -3.361 -1.940 0.081) 3.881 35.451 ( -3.910 -2.257 -0.082) 4.515 36.328 ( 11.143 6.434 5.918) 14.163 36.714 ( 3.697 2.135 -11.333) 12.110 ======================= Grid point 137 (21/48) ======================= q-point: ( 0.36 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 1.319 0.762 8.412) 8.549 1.303 ( -1.469 -0.848 -5.165) 5.436 1.637 ( 6.848 3.954 2.958) 8.443 1.799 ( 2.998 1.731 3.198) 4.713 1.838 ( 4.262 2.460 -7.414) 8.898 1.934 ( 0.262 0.151 -2.193) 2.213 2.154 ( 2.082 1.202 8.356) 8.695 2.407 ( 0.482 0.278 -4.323) 4.359 2.417 ( -1.485 -0.857 3.411) 3.818 2.638 ( 0.758 0.438 -6.506) 6.564 2.792 ( 7.245 4.183 5.125) 9.811 2.942 ( 2.322 1.340 3.157) 4.141 3.050 ( -0.381 -0.220 -1.263) 1.338 3.092 ( 3.437 1.985 3.053) 5.007 3.143 ( 6.452 3.725 -4.569) 8.739 3.205 ( 0.642 0.371 -1.893) 2.033 3.615 ( -0.480 -0.277 3.107) 3.156 3.768 ( 2.528 1.459 -3.352) 4.445 3.942 ( 0.922 0.533 8.465) 8.532 4.175 ( 6.902 3.985 3.242) 8.604 4.314 ( 12.129 7.003 -3.482) 14.432 4.369 ( 4.877 2.816 -7.711) 9.549 4.766 ( -10.907 -6.297 4.189) 13.272 4.949 ( -3.692 -2.132 -4.328) 6.075 5.212 ( -4.549 -2.626 5.793) 7.820 5.394 ( 3.360 1.940 0.711) 3.945 5.431 ( 0.112 0.065 -0.864) 0.873 5.561 ( -6.336 -3.658 -8.206) 10.994 6.423 ( 2.298 1.327 0.168) 2.658 6.431 ( 3.013 1.740 -0.162) 3.483 6.788 ( 5.584 3.224 11.427) 13.120 7.244 ( 1.816 1.048 -8.921) 9.164 7.650 ( 11.255 6.498 0.053) 12.996 7.653 ( 11.268 6.506 -0.050) 13.011 8.146 ( 8.763 5.059 3.350) 10.659 8.274 ( 3.200 1.848 -2.212) 4.307 16.680 ( 2.022 1.167 0.202) 2.343 16.690 ( 1.760 1.016 -0.202) 2.042 17.219 ( 7.088 4.092 1.385) 8.301 17.292 ( 7.251 4.186 -1.730) 8.549 20.963 ( -1.180 -0.681 0.796) 1.578 20.994 ( -0.620 -0.358 -0.523) 0.887 26.376 ( -2.233 -1.289 0.117) 2.581 26.387 ( -1.977 -1.141 -0.351) 2.309 35.368 ( -3.314 -1.913 0.255) 3.835 35.380 ( -2.666 -1.539 -0.256) 3.089 36.524 ( 6.580 3.799 4.463) 8.812 36.769 ( 1.595 0.921 -6.084) 6.357 ======================= Grid point 138 (22/48) ======================= q-point: ( 0.45 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 2.101 1.213 6.844) 7.262 1.214 ( -4.105 -2.370 -1.003) 4.846 1.734 ( 2.093 1.209 2.191) 3.263 1.897 ( 1.246 0.719 -6.470) 6.628 1.901 ( 3.762 2.172 -0.590) 4.384 1.933 ( -0.179 -0.103 -1.093) 1.113 2.183 ( 0.626 0.362 7.849) 7.882 2.376 ( -1.539 -0.889 4.204) 4.564 2.413 ( 0.098 0.057 -3.649) 3.651 2.624 ( -0.588 -0.339 -6.121) 6.159 2.896 ( 1.698 0.980 1.849) 2.695 2.997 ( 2.153 1.243 1.509) 2.908 3.036 ( -0.594 -0.343 2.364) 2.461 3.163 ( 2.428 1.402 1.422) 3.143 3.211 ( -0.217 -0.125 -0.725) 0.767 3.252 ( 2.724 1.573 -5.720) 6.528 3.606 ( -0.264 -0.152 4.119) 4.131 3.809 ( 0.994 0.574 -4.401) 4.548 3.997 ( 3.035 1.752 13.390) 13.841 4.273 ( 2.164 1.249 5.047) 5.631 4.406 ( -0.320 -0.185 -2.071) 2.104 4.515 ( 2.403 1.387 -3.835) 4.734 4.548 ( -4.282 -2.472 6.328) 8.031 4.968 ( 4.047 2.337 -1.958) 5.067 5.104 ( -5.081 -2.933 -7.229) 9.310 5.424 ( 0.041 0.024 0.738) 0.739 5.459 ( -2.590 -1.495 -10.282) 10.708 5.459 ( 1.381 0.797 -0.760) 1.767 6.457 ( 0.751 0.434 0.418) 0.963 6.477 ( 1.053 0.608 -0.417) 1.285 6.885 ( 2.621 1.513 11.146) 11.550 7.272 ( 0.557 0.322 -6.496) 6.528 7.823 ( 4.082 2.357 0.048) 4.714 7.825 ( 4.063 2.346 -0.045) 4.692 8.281 ( 3.578 2.066 0.888) 4.225 8.316 ( 0.448 0.258 -0.561) 0.763 16.714 ( 0.855 0.494 0.108) 0.993 16.719 ( 0.743 0.429 -0.109) 0.865 17.328 ( 2.589 1.495 1.530) 3.358 17.404 ( 2.655 1.533 -1.681) 3.497 20.943 ( -0.501 -0.289 1.028) 1.180 20.989 ( -0.046 -0.027 -0.944) 0.946 26.341 ( -0.855 -0.494 0.272) 1.024 26.357 ( -0.723 -0.418 -0.401) 0.927 35.315 ( -1.300 -0.751 0.484) 1.578 35.338 ( -1.025 -0.592 -0.486) 1.279 36.619 ( 2.124 1.226 3.398) 4.190 36.792 ( 0.488 0.282 -3.946) 3.986 ======================= Grid point 145 (23/48) ======================= q-point: ( 0.09 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 7.106 12.309 6.923) 15.809 0.977 ( 9.409 16.297 6.598) 19.941 1.160 ( -1.087 -1.884 -7.007) 7.337 1.436 ( 6.337 10.975 -10.034) 16.165 1.607 ( 16.717 28.955 6.050) 33.978 1.802 ( 5.798 10.042 3.677) 12.165 1.997 ( 0.444 0.768 10.417) 10.455 2.139 ( -2.101 -3.638 0.626) 4.247 2.194 ( 5.245 9.084 -7.015) 12.619 2.359 ( -0.429 -0.744 -6.060) 6.120 2.674 ( 2.424 4.199 -3.263) 5.844 2.714 ( 2.041 3.535 -3.479) 5.363 2.996 ( -1.742 -3.018 4.378) 5.596 3.049 ( -0.421 -0.730 4.120) 4.205 3.129 ( -0.834 -1.444 -1.027) 1.958 3.226 ( 1.106 1.916 -3.099) 3.807 3.546 ( 2.816 4.877 4.118) 6.977 3.619 ( 1.716 2.972 0.266) 3.443 3.679 ( 2.709 4.693 0.400) 5.433 3.798 ( 2.291 3.968 -4.191) 6.210 3.830 ( 4.530 7.846 0.741) 9.090 4.052 ( 4.652 8.057 -17.443) 19.769 5.109 ( -2.539 -4.397 4.306) 6.657 5.236 ( 0.532 0.921 3.802) 3.948 5.324 ( -2.633 -4.561 -4.873) 7.175 5.411 ( -1.116 -1.933 3.600) 4.235 5.470 ( -3.743 -6.482 21.681) 22.936 5.939 ( -4.714 -8.166 -3.181) 9.951 6.249 ( 2.833 4.907 0.057) 5.667 6.255 ( 2.745 4.754 -0.168) 5.492 6.542 ( 1.885 3.266 12.881) 13.421 6.905 ( 8.451 14.637 0.083) 16.902 6.909 ( 8.343 14.451 -0.075) 16.687 7.152 ( 4.298 7.445 -12.486) 15.159 7.580 ( 1.889 3.272 6.668) 7.664 7.998 ( 4.375 7.578 -13.839) 16.373 16.597 ( 0.903 1.565 0.379) 1.846 16.619 ( 1.036 1.795 -0.604) 2.159 16.757 ( 4.427 7.667 0.527) 8.869 16.812 ( 5.053 8.753 -2.563) 10.427 21.012 ( -1.220 -2.113 4.915) 5.488 21.129 ( -2.154 -3.732 -1.324) 4.508 26.510 ( -1.487 -2.575 -0.039) 2.974 26.517 ( -1.415 -2.451 -0.554) 2.884 35.539 ( -1.321 -2.287 0.340) 2.663 35.553 ( -1.372 -2.376 -0.270) 2.757 35.955 ( 8.084 14.003 5.132) 16.964 36.506 ( 7.255 12.566 -25.759) 29.565 ======================= Grid point 146 (24/48) ======================= q-point: ( 0.18 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 1.935 5.496 2.068) 6.183 1.090 ( 6.335 -0.892 -3.436) 7.262 1.359 ( 9.254 15.360 6.752) 19.161 1.644 ( 6.937 8.774 -6.371) 12.872 1.864 ( -0.115 -3.846 3.712) 5.347 1.928 ( -0.217 3.845 0.413) 3.874 2.084 ( 1.053 3.490 3.702) 5.196 2.260 ( 13.377 18.501 4.568) 23.283 2.329 ( 3.373 -3.401 -4.612) 6.649 2.381 ( 4.509 4.973 -2.681) 7.229 2.742 ( 0.929 4.017 -2.919) 5.052 2.848 ( 5.397 7.931 -5.295) 10.957 2.942 ( -0.395 -2.812 4.281) 5.137 2.997 ( -0.835 -4.317 2.257) 4.942 3.155 ( -0.083 6.200 0.974) 6.276 3.261 ( -1.404 6.390 -2.706) 7.080 3.616 ( 2.480 0.632 1.933) 3.207 3.689 ( 2.441 3.877 -1.210) 4.739 3.858 ( 8.961 10.746 1.254) 14.048 3.913 ( 7.200 4.840 -1.138) 8.750 3.929 ( 1.732 1.361 1.226) 2.521 4.189 ( 4.879 4.601 -16.089) 17.430 5.017 ( -4.410 -3.154 3.371) 6.384 5.185 ( -6.718 -7.416 -3.010) 10.449 5.277 ( 2.507 1.752 3.310) 4.507 5.311 ( -2.444 -6.605 18.978) 20.243 5.447 ( -0.474 1.120 -2.010) 2.349 5.774 ( -5.738 -7.823 -4.697) 10.779 6.359 ( 2.637 8.074 -0.040) 8.494 6.363 ( 2.746 7.278 -0.210) 7.782 6.619 ( 3.530 3.577 11.615) 12.656 7.200 ( 0.347 -0.196 -14.469) 14.474 7.224 ( 12.248 14.280 -0.001) 18.813 7.225 ( 12.207 14.198 -0.049) 18.724 7.767 ( 10.369 9.086 9.457) 16.719 8.113 ( 4.478 1.930 -7.249) 8.736 16.636 ( 1.023 3.196 0.388) 3.378 16.657 ( 0.498 3.583 -0.530) 3.656 16.934 ( 8.020 6.642 1.041) 10.466 17.002 ( 8.139 7.265 -2.053) 11.101 20.987 ( -0.528 -0.557 2.287) 2.413 21.056 ( -2.495 -2.903 -0.894) 3.931 26.455 ( -2.111 -2.447 -0.059) 3.232 26.462 ( -2.160 -2.609 -0.457) 3.418 35.486 ( -2.701 -1.616 0.283) 3.160 35.497 ( -3.028 -1.679 -0.191) 3.467 36.226 ( 9.584 9.999 5.951) 15.075 36.662 ( 4.105 2.556 -14.178) 14.980 ======================= Grid point 147 (25/48) ======================= q-point: ( 0.27 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -0.926 2.244 5.244) 5.779 1.221 ( 7.392 -3.301 -4.882) 9.454 1.604 ( 4.699 9.921 4.725) 11.951 1.795 ( -1.877 -1.727 1.177) 2.809 1.828 ( 5.502 7.876 -1.068) 9.666 1.936 ( -0.753 1.407 -3.890) 4.204 2.129 ( 1.641 1.790 5.051) 5.604 2.319 ( 3.034 -5.653 -1.325) 6.551 2.466 ( 0.509 3.002 -0.422) 3.074 2.601 ( 7.015 6.598 -3.073) 10.109 2.776 ( 0.070 4.922 3.057) 5.794 2.897 ( 1.054 -1.945 1.325) 2.579 2.952 ( 3.229 -4.084 2.327) 5.703 3.080 ( 6.742 7.296 -4.563) 10.932 3.220 ( -2.525 11.695 1.374) 12.043 3.308 ( -2.985 11.102 -1.902) 11.652 3.652 ( -0.607 3.718 2.063) 4.295 3.764 ( 1.709 4.236 -2.554) 5.233 3.941 ( 0.214 0.426 5.625) 5.645 4.080 ( 8.583 4.391 2.012) 9.848 4.163 ( 13.383 7.577 -1.733) 15.477 4.315 ( 5.514 3.998 -12.335) 14.090 4.885 ( -8.787 -3.789 2.669) 9.934 4.984 ( -6.256 -7.919 -1.840) 10.258 5.213 ( -1.879 -6.823 10.988) 13.069 5.350 ( 3.909 1.746 1.310) 4.477 5.446 ( -0.902 0.940 -1.514) 1.997 5.610 ( -5.432 -6.496 -6.655) 10.770 6.469 ( 0.092 9.581 0.057) 9.581 6.477 ( 0.401 10.640 -0.347) 10.653 6.726 ( 5.175 3.380 11.316) 12.894 7.217 ( 1.766 0.171 -10.461) 10.610 7.547 ( 11.123 11.324 0.042) 15.874 7.549 ( 11.177 11.325 -0.033) 15.912 8.009 ( 10.716 3.007 4.893) 12.158 8.190 ( 5.124 -2.416 -3.240) 6.526 16.688 ( 0.758 4.330 0.288) 4.406 16.703 ( 0.171 4.510 -0.312) 4.524 17.126 ( 8.246 4.260 1.352) 9.379 17.200 ( 8.224 4.714 -1.818) 9.652 20.975 ( -0.778 -0.349 0.783) 1.157 21.001 ( -1.224 -1.481 -0.337) 1.951 26.397 ( -2.155 -2.127 -0.004) 3.028 26.403 ( -1.883 -2.216 -0.300) 2.923 35.425 ( -3.492 -0.318 0.094) 3.508 35.427 ( -3.989 -0.174 -0.023) 3.993 36.442 ( 7.589 5.056 4.701) 10.260 36.721 ( 3.025 -1.521 -7.403) 8.140 ======================= Grid point 148 (26/48) ======================= q-point: ( 0.36 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.779 0.368 6.667) 6.722 1.239 ( -0.330 -2.960 -3.419) 4.535 1.699 ( 1.756 0.860 1.679) 2.577 1.783 ( 1.588 -1.710 -2.211) 3.215 1.955 ( 0.473 3.053 -0.926) 3.225 1.984 ( 2.894 8.654 0.365) 9.133 2.165 ( 1.088 0.976 4.427) 4.662 2.308 ( 1.853 -5.584 1.524) 6.077 2.473 ( -2.001 2.460 -1.346) 3.445 2.638 ( -1.275 -0.114 -5.518) 5.664 2.854 ( 3.510 -0.188 1.819) 3.958 2.892 ( 3.001 -5.942 0.233) 6.660 3.002 ( 2.919 1.678 5.160) 6.161 3.230 ( 3.600 5.087 -5.326) 8.198 3.285 ( -4.462 13.206 1.413) 14.011 3.366 ( -5.062 14.192 -1.582) 15.150 3.667 ( -2.972 5.837 2.147) 6.893 3.820 ( 0.382 3.693 -3.722) 5.257 3.983 ( 2.183 4.384 11.324) 12.338 4.220 ( 5.127 0.787 4.138) 6.635 4.411 ( 5.828 3.669 -4.624) 8.295 4.430 ( 5.746 3.005 -3.857) 7.545 4.655 ( -11.102 -5.029 5.182) 13.244 4.902 ( 2.501 -2.798 -3.213) 4.941 5.112 ( -2.241 -7.498 0.885) 7.876 5.416 ( 2.273 -0.789 -2.911) 3.777 5.439 ( -0.628 0.458 -0.173) 0.797 5.489 ( -2.729 -2.567 -6.443) 7.453 6.541 ( -3.342 10.923 0.390) 11.429 6.564 ( -3.109 11.828 -0.767) 12.254 6.840 ( 4.599 2.331 10.855) 12.017 7.244 ( 1.763 -1.415 -7.344) 7.684 7.783 ( 6.115 6.991 0.045) 9.289 7.784 ( 6.115 6.916 -0.029) 9.232 8.166 ( 8.509 -3.482 1.759) 9.361 8.234 ( 5.078 -6.279 -1.165) 8.159 16.736 ( -0.327 4.498 0.152) 4.513 16.743 ( -0.679 4.464 -0.135) 4.517 17.270 ( 5.585 1.076 1.529) 5.890 17.347 ( 5.532 1.407 -1.743) 5.968 20.952 ( -1.006 -0.344 0.804) 1.333 20.987 ( 0.046 -0.354 -0.673) 0.762 26.349 ( -1.276 -1.454 0.181) 1.943 26.362 ( -0.952 -1.477 -0.339) 1.789 35.367 ( -3.788 1.792 0.227) 4.196 35.376 ( -2.880 1.149 -0.183) 3.106 36.571 ( 4.505 0.984 3.273) 5.655 36.744 ( 2.843 -3.475 -4.129) 6.100 ======================= Grid point 149 (27/48) ======================= q-point: ( 0.45 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 1.455 -2.520 6.633) 7.243 1.212 ( -1.340 2.320 -1.826) 3.242 1.714 ( 1.256 -2.175 0.677) 2.601 1.790 ( 2.995 -5.188 -4.678) 7.601 1.977 ( -2.556 4.428 0.283) 5.121 2.059 ( -2.751 4.765 2.514) 6.049 2.183 ( -0.974 1.687 2.246) 2.973 2.287 ( 3.025 -5.239 3.682) 7.082 2.467 ( -1.619 2.804 -1.975) 3.793 2.624 ( -0.145 0.251 -5.702) 5.709 2.879 ( 1.300 -2.252 -0.105) 2.603 2.886 ( 4.632 -8.023 0.597) 9.283 3.039 ( -0.629 1.090 5.695) 5.833 3.287 ( -1.174 2.034 -5.723) 6.186 3.312 ( -6.879 11.915 1.509) 13.841 3.395 ( -8.073 13.983 -1.696) 16.235 3.669 ( -3.769 6.529 2.261) 7.870 3.842 ( -1.530 2.651 -4.208) 5.203 4.045 ( -1.802 3.121 14.004) 14.461 4.266 ( 1.089 -1.885 5.152) 5.593 4.436 ( -2.009 3.480 -2.243) 4.602 4.503 ( 0.079 -0.137 1.457) 1.466 4.537 ( 0.658 -1.140 1.791) 2.223 4.960 ( 2.412 -4.178 7.908) 9.263 5.018 ( 2.635 -4.564 -15.484) 16.356 5.408 ( 1.692 -2.930 -9.981) 10.539 5.433 ( -0.478 0.827 0.781) 1.234 5.478 ( -0.258 0.447 -1.552) 1.635 6.565 ( -6.117 10.595 0.522) 12.245 6.596 ( -6.459 11.188 -0.974) 12.956 6.895 ( 0.145 -0.251 10.354) 10.358 7.249 ( 1.495 -2.590 -5.887) 6.603 7.869 ( -1.317 2.282 0.034) 2.635 7.870 ( -1.267 2.195 -0.013) 2.534 8.228 ( 4.612 -7.989 0.267) 9.229 8.237 ( 4.560 -7.899 -0.121) 9.122 16.756 ( -2.188 3.791 0.077) 4.378 16.759 ( -2.113 3.659 -0.052) 4.226 17.322 ( 1.185 -2.052 1.588) 2.853 17.400 ( 1.049 -1.817 -1.731) 2.720 20.942 ( -0.149 0.259 0.966) 1.011 20.986 ( 0.139 -0.241 -0.908) 0.950 26.331 ( 0.282 -0.488 0.264) 0.623 26.346 ( 0.375 -0.650 -0.374) 0.838 35.343 ( -2.002 3.468 0.323) 4.017 35.357 ( -1.417 2.453 -0.290) 2.848 36.612 ( 1.042 -1.804 2.730) 3.434 36.751 ( 2.470 -4.278 -3.176) 5.873 ======================= Grid point 158 (28/48) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.224 0.389 -0.609) 0.756 1.075 ( 1.647 2.852 -1.596) 3.660 1.635 ( 7.205 12.480 6.849) 15.955 1.769 ( -0.789 -1.366 2.670) 3.101 1.825 ( 3.736 6.472 1.655) 7.654 1.972 ( -0.307 -0.532 -5.203) 5.239 2.140 ( 1.555 2.693 -0.549) 3.157 2.240 ( -1.726 -2.990 -0.231) 3.460 2.472 ( 2.190 3.794 -0.608) 4.423 2.571 ( 5.913 10.242 -1.462) 11.917 2.827 ( 2.707 4.689 2.077) 5.799 2.876 ( -2.906 -5.034 1.256) 5.947 2.890 ( -0.632 -1.095 2.411) 2.723 3.058 ( 5.687 9.850 -4.674) 12.297 3.314 ( 5.226 9.051 1.886) 10.620 3.415 ( 5.219 9.040 -2.235) 10.675 3.672 ( 2.834 4.908 1.773) 5.938 3.773 ( 2.634 4.562 -2.336) 5.762 3.940 ( 0.454 0.787 4.375) 4.469 4.018 ( 3.722 6.446 1.309) 7.558 4.075 ( 6.651 11.520 -1.093) 13.346 4.282 ( 3.171 5.493 -14.179) 15.533 4.951 ( -2.360 -4.087 1.388) 4.919 4.999 ( -6.632 -11.487 -0.634) 13.280 5.187 ( -3.689 -6.390 13.868) 15.709 5.319 ( 1.519 2.630 1.949) 3.609 5.461 ( 0.118 0.204 -1.851) 1.866 5.623 ( -4.385 -7.594 -5.901) 10.570 6.529 ( 5.524 9.568 -0.046) 11.048 6.541 ( 6.003 10.398 -0.456) 12.015 6.698 ( 2.736 4.739 11.171) 12.440 7.201 ( 0.259 0.449 -11.173) 11.185 7.508 ( 8.436 14.612 0.025) 16.872 7.509 ( 8.458 14.650 -0.023) 16.917 7.920 ( 3.592 6.222 5.589) 9.102 8.122 ( -0.496 -0.860 -3.671) 3.802 16.709 ( 2.432 4.212 0.491) 4.888 16.735 ( 2.404 4.164 -0.628) 4.849 17.066 ( 4.036 6.991 1.508) 8.213 17.146 ( 4.296 7.441 -1.920) 8.804 20.980 ( -0.129 -0.224 0.807) 0.848 21.004 ( -1.331 -2.306 -0.277) 2.677 26.405 ( -1.504 -2.606 -0.105) 3.011 26.408 ( -1.685 -2.919 -0.229) 3.378 35.456 ( -0.855 -1.480 0.334) 1.742 35.468 ( -0.819 -1.418 -0.159) 1.645 36.398 ( 4.434 7.680 4.506) 9.947 36.680 ( -0.167 -0.289 -7.813) 7.820 ======================= Grid point 159 (29/48) ======================= q-point: ( 0.27 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -2.565 -2.280 3.711) 5.055 1.177 ( 5.142 1.837 -3.972) 6.752 1.707 ( -2.075 -0.827 0.574) 2.307 1.795 ( -0.607 1.535 0.759) 1.817 1.946 ( 2.475 3.862 3.669) 5.875 1.979 ( 4.071 2.964 1.218) 5.180 2.186 ( -0.196 3.780 0.038) 3.786 2.236 ( 3.024 -0.601 -0.663) 3.153 2.511 ( -0.421 1.362 -1.100) 1.801 2.653 ( -0.052 0.396 -3.743) 3.764 2.792 ( -0.676 -4.612 1.893) 5.031 2.836 ( 0.162 -2.707 -1.352) 3.030 2.981 ( 3.894 5.833 6.078) 9.280 3.225 ( 4.135 7.160 -4.982) 9.653 3.463 ( 0.106 12.049 2.504) 12.307 3.571 ( -0.777 14.344 -2.102) 14.518 3.767 ( 0.368 7.448 -1.053) 7.531 3.849 ( 1.251 4.281 -2.952) 5.348 4.002 ( 2.731 7.298 9.292) 12.126 4.140 ( 5.220 2.278 3.225) 6.545 4.288 ( 8.787 5.120 -2.858) 10.564 4.405 ( 4.825 5.490 -8.919) 11.532 4.769 ( -8.565 -8.066 3.029) 12.149 4.869 ( -2.592 -3.847 -0.367) 4.653 5.064 ( -2.541 -8.540 7.056) 11.365 5.363 ( 1.991 -1.042 -2.607) 3.442 5.457 ( -0.643 0.224 -0.620) 0.921 5.502 ( -2.643 -3.989 -4.853) 6.815 6.704 ( 1.706 13.471 0.692) 13.596 6.730 ( 0.911 15.002 -0.294) 15.033 6.804 ( 3.888 6.080 9.013) 11.546 7.205 ( 0.520 -1.748 -8.114) 8.317 7.756 ( 6.737 9.836 0.027) 11.922 7.757 ( 6.737 9.791 -0.023) 11.885 7.997 ( 4.726 -4.222 2.422) 6.785 8.086 ( 1.741 -8.244 -1.528) 8.564 16.787 ( 0.979 5.712 0.408) 5.810 16.807 ( 0.211 5.896 -0.416) 5.914 17.188 ( 4.940 2.169 1.690) 5.653 17.272 ( 4.723 2.756 -1.908) 5.791 20.967 ( -1.120 -0.509 0.374) 1.286 20.980 ( 0.201 -0.613 -0.203) 0.676 26.355 ( -1.477 -2.068 0.023) 2.541 26.361 ( -1.073 -2.108 -0.203) 2.374 35.431 ( -1.779 0.805 0.332) 1.980 35.443 ( -2.237 1.618 -0.191) 2.768 36.513 ( 3.613 2.408 2.655) 5.089 36.665 ( 1.126 -3.952 -3.845) 5.627 ======================= Grid point 160 (30/48) ======================= q-point: ( 0.36 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.511 -4.251 7.516) 8.650 1.259 ( 0.541 4.240 -5.774) 7.184 1.682 ( 0.602 -1.298 -1.583) 2.133 1.736 ( -1.982 -3.213 -4.697) 6.026 2.029 ( 1.887 2.645 4.654) 5.677 2.051 ( 2.376 -0.772 8.445) 8.807 2.208 ( 1.131 -0.656 5.589) 5.740 2.291 ( -2.141 8.040 -5.483) 9.964 2.505 ( -0.816 0.786 -2.832) 3.050 2.633 ( -1.166 -0.384 -4.341) 4.512 2.758 ( 2.304 -5.552 1.744) 6.259 2.821 ( 1.893 -4.034 -2.014) 4.890 3.065 ( 0.482 3.768 6.390) 7.434 3.321 ( 0.688 4.088 -5.174) 6.630 3.543 ( -4.726 12.442 2.561) 13.554 3.653 ( -5.470 13.764 -2.160) 14.968 3.818 ( -3.363 8.569 -2.610) 9.569 3.893 ( -0.554 3.502 -3.349) 4.877 4.125 ( -0.435 10.777 11.607) 15.844 4.215 ( 2.678 -0.670 4.367) 5.166 4.434 ( 5.931 -1.578 -3.721) 7.177 4.504 ( 0.251 5.105 -2.310) 5.609 4.590 ( -6.640 -1.462 5.197) 8.558 4.840 ( 4.494 -3.820 1.593) 6.110 4.942 ( -1.191 -9.990 -1.119) 10.123 5.349 ( 0.973 -4.561 -9.825) 10.875 5.449 ( -0.555 0.459 0.401) 0.824 5.475 ( 0.523 -0.324 -0.688) 0.923 6.824 ( -4.351 15.105 1.079) 15.756 6.834 ( -5.067 14.085 1.174) 15.015 6.917 ( -1.614 10.650 4.989) 11.871 7.186 ( 1.356 -4.518 -5.229) 7.043 7.901 ( 2.035 4.731 0.047) 5.151 7.903 ( 1.911 5.082 -0.002) 5.429 8.012 ( 7.186 -12.172 0.560) 14.146 8.037 ( 5.560 -13.842 -0.490) 14.925 16.841 ( -1.559 6.089 0.177) 6.288 16.848 ( -2.311 5.992 -0.111) 6.423 17.260 ( 3.403 -1.943 1.723) 4.281 17.345 ( 3.094 -1.406 -1.893) 3.890 20.951 ( -0.571 0.187 0.638) 0.877 20.980 ( 0.253 -0.442 -0.584) 0.775 26.324 ( -0.370 -1.109 0.161) 1.180 26.334 ( -0.099 -1.328 -0.262) 1.357 35.415 ( -1.995 2.582 0.292) 3.276 35.427 ( -2.884 4.088 -0.221) 5.008 36.565 ( 2.152 -1.199 1.577) 2.925 36.650 ( 2.862 -5.701 -2.042) 6.698 ======================= Grid point 170 (31/48) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -2.386 -4.132 7.758) 9.108 1.271 ( 3.409 5.905 -7.666) 10.260 1.672 ( -0.863 -1.496 -2.649) 3.162 1.753 ( -2.780 -4.815 -5.785) 8.024 2.012 ( 1.253 2.170 7.809) 8.201 2.015 ( 0.635 1.100 9.264) 9.351 2.207 ( 0.905 1.568 6.009) 6.276 2.356 ( 4.625 8.011 -6.325) 11.206 2.512 ( -0.589 -1.020 -3.651) 3.836 2.645 ( -0.481 -0.833 -2.850) 3.008 2.720 ( -1.413 -2.448 2.017) 3.473 2.769 ( -2.170 -3.759 -3.050) 5.305 3.082 ( 2.297 3.979 6.387) 7.868 3.336 ( 2.375 4.114 -4.903) 6.827 3.651 ( 4.388 7.601 3.334) 9.389 3.777 ( 3.547 6.144 -2.082) 7.394 3.889 ( 2.651 4.592 -3.247) 6.217 3.915 ( 1.367 2.367 -2.739) 3.869 4.189 ( 1.951 3.380 3.342) 5.138 4.218 ( 7.511 13.010 7.532) 16.805 4.353 ( 1.014 1.756 -2.713) 3.387 4.511 ( 2.914 5.048 -4.658) 7.461 4.642 ( -2.440 -4.226 4.632) 6.728 4.795 ( -2.399 -4.156 0.188) 4.802 4.893 ( -5.286 -9.156 5.795) 12.057 5.311 ( -1.901 -3.292 -9.087) 9.851 5.457 ( -0.078 -0.135 0.159) 0.223 5.466 ( -0.273 -0.472 -0.130) 0.561 6.861 ( 3.192 5.529 5.807) 8.630 7.034 ( 8.829 15.291 0.979) 17.684 7.041 ( 8.446 14.629 -1.600) 16.967 7.149 ( -1.808 -3.132 -4.337) 5.647 7.841 ( -4.252 -7.364 0.367) 8.511 7.856 ( -4.202 -7.278 -0.260) 8.408 7.926 ( 2.193 3.798 0.237) 4.391 7.937 ( 0.536 0.928 -0.222) 1.094 16.891 ( 2.704 4.683 0.374) 5.420 16.908 ( 2.409 4.173 -0.346) 4.831 17.210 ( 0.189 0.327 1.930) 1.967 17.304 ( 0.402 0.697 -2.059) 2.211 20.960 ( -0.114 -0.197 0.316) 0.389 20.973 ( -0.148 -0.256 -0.259) 0.393 26.322 ( -0.731 -1.266 0.052) 1.463 26.327 ( -0.754 -1.305 -0.151) 1.515 35.448 ( 0.486 0.842 0.665) 1.177 35.478 ( 0.997 1.726 -0.603) 2.082 36.540 ( 0.331 0.573 0.841) 1.070 36.590 ( -1.906 -3.302 -1.307) 4.030 ======================= Grid point 171 (32/48) ======================= q-point: ( 0.36 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 1.287 -2.230 10.109) 10.431 1.341 ( -1.756 3.041 -10.384) 10.962 1.667 ( 0.403 -0.698 -4.061) 4.141 1.681 ( 0.862 -1.492 -5.569) 5.830 2.025 ( 0.518 -0.898 10.604) 10.654 2.028 ( 0.773 -1.340 8.356) 8.498 2.232 ( -1.170 2.027 9.087) 9.384 2.447 ( -3.485 6.037 -7.122) 9.965 2.501 ( 0.532 -0.922 -5.608) 5.708 2.633 ( -0.415 0.719 -4.650) 4.724 2.689 ( 0.814 -1.409 2.070) 2.633 2.729 ( 2.861 -4.955 -1.432) 5.898 3.121 ( -0.969 1.678 6.353) 6.642 3.376 ( -0.873 1.512 -4.812) 5.119 3.737 ( -4.261 7.381 2.745) 8.954 3.820 ( -1.491 2.582 -0.469) 3.018 3.930 ( -1.510 2.615 -3.493) 4.617 3.939 ( -0.601 1.041 -2.931) 3.168 4.237 ( -2.201 3.812 2.538) 5.081 4.365 ( 2.761 -4.782 -0.322) 5.531 4.376 ( -7.455 12.913 2.959) 15.202 4.577 ( 0.069 -0.119 -4.343) 4.345 4.608 ( -1.893 3.278 4.879) 6.175 4.743 ( 4.909 -8.503 -1.439) 9.924 4.768 ( 2.195 -3.802 10.702) 11.568 5.275 ( 1.483 -2.569 -10.946) 11.341 5.455 ( -0.084 0.146 0.442) 0.473 5.463 ( 0.330 -0.571 0.781) 1.022 6.936 ( -2.659 4.606 3.087) 6.150 7.072 ( 2.713 -4.699 -2.800) 6.105 7.221 ( -10.865 18.819 0.831) 21.747 7.254 ( -10.412 18.035 -0.682) 20.836 7.703 ( 9.952 -17.237 0.332) 19.906 7.725 ( 9.556 -16.552 -0.618) 19.122 7.976 ( -1.076 1.864 0.013) 2.153 7.976 ( -1.095 1.896 0.006) 2.189 16.945 ( -2.072 3.588 0.061) 4.144 16.947 ( -2.125 3.680 -0.012) 4.250 17.211 ( 1.356 -2.349 2.014) 3.378 17.309 ( 0.967 -1.675 -2.132) 2.878 20.958 ( -0.279 0.483 0.272) 0.621 20.970 ( 0.300 -0.520 -0.245) 0.648 26.310 ( 0.174 -0.302 0.054) 0.353 26.314 ( 0.375 -0.650 -0.126) 0.761 35.457 ( -0.790 1.368 0.824) 1.782 35.497 ( -1.372 2.376 -0.857) 2.874 36.542 ( 0.476 -0.824 0.240) 0.981 36.558 ( 1.801 -3.120 -0.452) 3.631 ======================= Grid point 266 (33/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 0.000 -20.927) 20.927 0.835 ( 0.000 0.000 -20.927) 20.927 0.835 ( 0.000 -0.000 20.927) 20.927 0.835 ( 0.000 0.000 20.927) 20.927 1.140 ( -0.000 -0.000 -26.746) 26.746 1.140 ( 0.000 0.000 26.746) 26.746 2.184 ( 0.000 0.000 -11.310) 11.310 2.184 ( 0.000 0.000 -11.310) 11.310 2.184 ( -0.000 0.000 11.310) 11.310 2.184 ( 0.000 0.000 11.310) 11.310 2.619 ( 0.000 -0.000 -5.202) 5.202 2.619 ( -0.000 0.000 5.202) 5.202 3.134 ( 0.000 -0.000 -4.122) 4.122 3.134 ( 0.000 0.000 -4.122) 4.122 3.134 ( 0.000 0.000 4.122) 4.122 3.134 ( 0.000 0.000 4.122) 4.122 3.576 ( 0.000 -0.000 -10.594) 10.594 3.576 ( 0.000 0.000 10.594) 10.594 3.607 ( 0.000 0.000 -2.771) 2.771 3.607 ( -0.000 0.000 -2.771) 2.771 3.607 ( -0.000 0.000 2.771) 2.771 3.607 ( 0.000 0.000 2.771) 2.771 5.313 ( 0.000 0.000 -4.971) 4.971 5.313 ( 0.000 0.000 -4.971) 4.971 5.313 ( 0.000 0.000 4.971) 4.971 5.313 ( -0.000 0.000 4.971) 4.971 6.164 ( 0.000 -0.000 -0.201) 0.201 6.164 ( 0.000 0.000 -0.201) 0.201 6.164 ( 0.000 0.000 0.201) 0.201 6.164 ( 0.000 0.000 0.201) 0.201 6.591 ( -0.000 0.000 -0.260) 0.260 6.591 ( -0.000 0.000 0.260) 0.260 6.689 ( 0.000 0.000 -9.815) 9.815 6.689 ( 0.000 -0.000 9.815) 9.815 7.494 ( 0.000 0.000 -6.968) 6.968 7.494 ( -0.000 0.000 6.968) 6.968 16.583 ( 0.000 -0.000 -0.531) 0.531 16.583 ( -0.000 -0.000 -0.531) 0.531 16.583 ( 0.000 -0.000 0.531) 0.531 16.583 ( -0.000 0.000 0.531) 0.531 21.197 ( -0.000 0.000 -1.285) 1.285 21.197 ( 0.000 -0.000 1.285) 1.285 26.571 ( 0.000 0.000 -0.177) 0.177 26.571 ( 0.000 -0.000 0.177) 0.177 35.598 ( -0.000 0.000 -0.471) 0.471 35.598 ( 0.000 0.000 -0.471) 0.471 35.598 ( 0.000 0.000 0.471) 0.471 35.598 ( 0.000 0.000 0.471) 0.471 ======================= Grid point 268 (34/48) ======================= q-point: ( 0.09 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 3.589 2.072 -17.678) 18.158 0.892 ( 3.589 2.072 17.678) 18.158 0.977 ( 11.516 6.649 -17.081) 21.646 0.977 ( 11.516 6.649 17.081) 21.646 1.416 ( 21.932 12.662 -17.683) 30.887 1.416 ( 21.932 12.662 17.683) 30.887 2.149 ( -2.762 -1.595 -6.855) 7.561 2.149 ( -2.762 -1.595 6.855) 7.561 2.192 ( 0.716 0.414 -10.906) 10.937 2.192 ( 0.716 0.414 10.906) 10.937 2.629 ( 1.091 0.630 -3.201) 3.440 2.629 ( 1.091 0.630 3.201) 3.440 3.121 ( -1.259 -0.727 -3.940) 4.200 3.121 ( -1.259 -0.727 3.940) 4.200 3.128 ( -0.536 -0.309 -4.380) 4.424 3.128 ( -0.536 -0.309 4.380) 4.424 3.598 ( 3.976 2.295 -7.879) 9.119 3.598 ( 3.976 2.295 7.879) 9.119 3.615 ( 0.713 0.411 -1.981) 2.145 3.615 ( 0.713 0.411 1.981) 2.145 3.741 ( 8.658 4.998 -4.824) 11.100 3.741 ( 8.658 4.998 4.824) 11.100 5.275 ( -3.240 -1.871 -5.884) 6.973 5.275 ( -3.240 -1.871 5.884) 6.973 5.318 ( 0.506 0.292 -5.348) 5.380 5.318 ( 0.506 0.292 5.348) 5.380 5.989 ( -10.863 -6.272 -7.646) 14.690 5.989 ( -10.863 -6.272 7.646) 14.690 6.191 ( 2.384 1.376 -0.441) 2.788 6.191 ( 2.384 1.376 0.441) 2.788 6.706 ( 9.903 5.718 -0.198) 11.437 6.706 ( 9.903 5.718 0.198) 11.437 6.800 ( 5.114 2.953 -14.898) 16.025 6.800 ( 5.114 2.953 14.898) 16.025 7.592 ( 8.497 4.906 -5.143) 11.077 7.592 ( 8.497 4.906 5.143) 11.077 16.587 ( 0.473 0.273 -0.563) 0.784 16.587 ( 0.473 0.273 0.563) 0.784 16.656 ( 6.272 3.621 -0.464) 7.257 16.656 ( 6.272 3.621 0.464) 7.257 21.149 ( -3.639 -2.101 -2.749) 5.022 21.149 ( -3.639 -2.101 2.749) 5.022 26.547 ( -1.949 -1.125 -0.105) 2.253 26.547 ( -1.949 -1.125 0.105) 2.253 35.579 ( -1.696 -0.979 -0.503) 2.021 35.579 ( -1.696 -0.979 0.503) 2.021 35.838 ( 17.926 10.349 -9.128) 22.622 35.838 ( 17.926 10.349 9.128) 22.622 ======================= Grid point 270 (35/48) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 5.138 2.967 -8.028) 9.982 0.988 ( 5.138 2.967 8.028) 9.982 1.270 ( 13.730 7.927 -11.552) 19.616 1.270 ( 13.730 7.927 11.552) 19.616 1.878 ( 11.741 6.779 -6.157) 14.890 1.878 ( 11.741 6.779 6.157) 14.890 2.131 ( 6.854 3.957 -8.166) 11.372 2.131 ( 6.854 3.957 8.166) 11.372 2.218 ( 1.611 0.930 -9.796) 9.971 2.218 ( 1.611 0.930 9.796) 9.971 2.674 ( 3.011 1.739 -2.375) 4.211 2.674 ( 3.011 1.739 2.375) 4.211 3.080 ( -2.153 -1.243 -3.855) 4.587 3.080 ( -2.153 -1.243 3.855) 4.587 3.116 ( -0.317 -0.183 -4.834) 4.848 3.116 ( -0.317 -0.183 4.834) 4.848 3.637 ( 1.179 0.681 -0.146) 1.369 3.637 ( 1.179 0.681 0.146) 1.369 3.751 ( 9.500 5.485 -4.992) 12.052 3.751 ( 9.500 5.485 4.992) 12.052 3.917 ( 6.545 3.779 -4.623) 8.859 3.917 ( 6.545 3.779 4.623) 8.859 5.180 ( -5.291 -3.055 -6.496) 8.917 5.180 ( -5.291 -3.055 6.496) 8.917 5.336 ( 1.204 0.695 -5.249) 5.430 5.336 ( 1.204 0.695 5.249) 5.430 5.768 ( -9.282 -5.359 -11.616) 15.806 5.768 ( -9.282 -5.359 11.616) 15.806 6.263 ( 3.958 2.285 -0.536) 4.601 6.263 ( 3.958 2.285 0.536) 4.601 6.866 ( 2.067 1.193 -18.582) 18.734 6.866 ( 2.067 1.193 18.582) 18.734 6.995 ( 15.482 8.938 -0.075) 17.877 6.995 ( 15.482 8.938 0.075) 17.877 7.821 ( 11.140 6.431 -12.012) 17.600 7.821 ( 11.140 6.431 12.012) 17.600 16.606 ( 1.213 0.700 -0.569) 1.511 16.606 ( 1.213 0.700 0.569) 1.511 16.838 ( 9.685 5.592 -1.581) 11.294 16.838 ( 9.685 5.592 1.581) 11.294 21.069 ( -3.209 -1.853 -2.893) 4.701 21.069 ( -3.209 -1.853 2.893) 4.701 26.495 ( -2.670 -1.541 -0.193) 3.089 26.495 ( -2.670 -1.541 0.193) 3.089 35.525 ( -3.063 -1.768 -0.427) 3.563 35.525 ( -3.063 -1.768 0.427) 3.563 36.225 ( 15.232 8.794 -14.541) 22.821 36.225 ( 15.232 8.794 14.541) 22.821 ======================= Grid point 272 (36/48) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 4.590 2.650 -7.280) 9.006 1.103 ( 4.590 2.650 7.280) 9.006 1.541 ( 10.315 5.955 -7.827) 14.252 1.541 ( 10.315 5.955 7.827) 14.252 1.891 ( -2.533 -1.463 -2.075) 3.587 1.891 ( -2.533 -1.463 2.075) 3.587 2.260 ( 2.040 1.178 -8.341) 8.667 2.260 ( 2.040 1.178 8.341) 8.667 2.425 ( 10.505 6.065 -1.129) 12.183 2.425 ( 10.505 6.065 1.129) 12.183 2.767 ( 5.953 3.437 -6.107) 9.195 2.767 ( 5.953 3.437 6.107) 9.195 3.045 ( -0.633 -0.365 -3.818) 3.888 3.045 ( -0.633 -0.365 3.818) 3.888 3.122 ( 0.912 0.527 -4.673) 4.791 3.122 ( 0.912 0.527 4.673) 4.791 3.664 ( 1.275 0.736 -2.370) 2.790 3.664 ( 1.275 0.736 2.370) 2.790 3.994 ( 11.653 6.728 -1.533) 13.543 3.994 ( 11.653 6.728 1.533) 13.543 4.036 ( 5.186 2.994 -7.527) 9.618 4.036 ( 5.186 2.994 7.527) 9.618 5.037 ( -7.657 -4.421 -4.974) 10.145 5.037 ( -7.657 -4.421 4.974) 10.145 5.371 ( 1.830 1.057 -3.576) 4.154 5.371 ( 1.830 1.057 3.576) 4.154 5.567 ( -9.007 -5.200 -11.213) 15.294 5.567 ( -9.007 -5.200 11.213) 15.294 6.353 ( 3.935 2.272 -0.253) 4.550 6.353 ( 3.935 2.272 0.253) 4.550 6.931 ( 4.013 2.317 -16.091) 16.745 6.931 ( 4.013 2.317 16.091) 16.745 7.348 ( 15.625 9.021 -0.036) 18.043 7.348 ( 15.625 9.021 0.036) 18.043 8.050 ( 9.204 5.314 -8.172) 13.406 8.050 ( 9.204 5.314 8.172) 13.406 16.641 ( 1.921 1.109 -0.462) 2.265 16.641 ( 1.921 1.109 0.462) 2.265 17.059 ( 9.906 5.719 -2.016) 11.615 17.059 ( 9.906 5.719 2.016) 11.615 21.012 ( -1.965 -1.134 -1.472) 2.704 21.012 ( -1.965 -1.134 1.472) 2.704 26.434 ( -2.711 -1.565 -0.223) 3.138 26.434 ( -2.711 -1.565 0.223) 3.138 35.449 ( -3.635 -2.099 -0.115) 4.199 35.449 ( -3.635 -2.099 0.115) 4.199 36.490 ( 9.018 5.207 -11.339) 15.395 36.490 ( 9.018 5.207 11.339) 15.395 ======================= Grid point 274 (37/48) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 0.665 0.384 -9.569) 9.600 1.162 ( 0.665 0.384 9.569) 9.600 1.716 ( 5.596 3.231 -5.550) 8.518 1.716 ( 5.596 3.231 5.550) 8.518 1.872 ( 0.980 0.566 -4.203) 4.353 1.872 ( 0.980 0.566 4.203) 4.353 2.299 ( 1.360 0.785 -7.095) 7.267 2.299 ( 1.360 0.785 7.095) 7.267 2.512 ( -0.377 -0.218 -6.512) 6.526 2.512 ( -0.377 -0.218 6.512) 6.526 2.911 ( 4.977 2.873 -6.340) 8.557 2.911 ( 4.977 2.873 6.340) 8.557 3.065 ( 2.605 1.504 -3.236) 4.418 3.065 ( 2.605 1.504 3.236) 4.418 3.155 ( 1.915 1.106 -3.333) 4.000 3.155 ( 1.915 1.106 3.333) 4.000 3.690 ( 0.989 0.571 -4.636) 4.775 3.690 ( 0.989 0.571 4.636) 4.775 4.146 ( 5.762 3.327 -12.363) 14.040 4.146 ( 5.762 3.327 12.363) 14.040 4.253 ( 10.110 5.837 -4.261) 12.428 4.253 ( 10.110 5.837 4.261) 12.428 4.859 ( -7.737 -4.467 -5.206) 10.340 4.859 ( -7.737 -4.467 5.206) 10.340 5.374 ( -8.222 -4.747 -10.758) 14.348 5.374 ( -8.222 -4.747 10.758) 14.348 5.412 ( 1.764 1.019 -1.109) 2.319 5.412 ( 1.764 1.019 1.109) 2.319 6.427 ( 2.653 1.532 -0.233) 3.072 6.427 ( 2.653 1.532 0.233) 3.072 7.030 ( 4.438 2.562 -13.401) 14.348 7.030 ( 4.438 2.562 13.401) 14.348 7.651 ( 11.261 6.502 -0.073) 13.003 7.651 ( 11.261 6.502 0.073) 13.003 8.216 ( 5.724 3.305 -3.767) 7.608 8.216 ( 5.724 3.305 3.767) 7.608 16.685 ( 1.891 1.092 -0.285) 2.202 16.685 ( 1.891 1.092 0.285) 2.202 17.253 ( 7.255 4.189 -2.184) 8.657 17.253 ( 7.255 4.189 2.184) 8.657 20.980 ( -0.991 -0.572 -0.933) 1.476 20.980 ( -0.991 -0.572 0.933) 1.476 26.380 ( -2.063 -1.191 -0.331) 2.405 26.380 ( -2.063 -1.191 0.331) 2.405 35.374 ( -2.990 -1.726 -0.361) 3.471 35.374 ( -2.990 -1.726 0.361) 3.471 36.637 ( 4.608 2.661 -7.346) 9.071 36.637 ( 4.608 2.661 7.346) 9.071 ======================= Grid point 276 (38/48) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -0.586 -0.338 -5.667) 5.708 1.155 ( -0.586 -0.338 5.667) 5.708 1.795 ( 1.690 0.976 -4.445) 4.855 1.795 ( 1.690 0.976 4.445) 4.855 1.906 ( 1.232 0.711 -1.291) 1.921 1.906 ( 1.232 0.711 1.291) 1.921 2.318 ( 0.388 0.224 -6.441) 6.457 2.318 ( 0.388 0.224 6.441) 6.457 2.488 ( -0.891 -0.515 -7.480) 7.550 2.488 ( -0.891 -0.515 7.480) 7.550 2.963 ( 0.627 0.362 -3.775) 3.844 2.963 ( 0.627 0.362 3.775) 3.844 3.130 ( 2.033 1.174 -6.543) 6.951 3.130 ( 2.033 1.174 6.543) 6.951 3.191 ( 1.019 0.588 -1.398) 1.827 3.191 ( 1.019 0.588 1.398) 1.827 3.706 ( 0.376 0.217 -6.133) 6.148 3.706 ( 0.376 0.217 6.133) 6.148 4.265 ( 3.921 2.264 -12.098) 12.917 4.265 ( 3.921 2.264 12.098) 12.917 4.403 ( 2.845 1.643 -6.504) 7.287 4.403 ( 2.845 1.643 6.504) 7.287 4.736 ( -2.722 -1.572 -13.345) 13.710 4.736 ( -2.722 -1.572 13.345) 13.710 5.230 ( -4.026 -2.325 -12.820) 13.637 5.230 ( -4.026 -2.325 12.820) 13.637 5.441 ( 0.738 0.426 -1.060) 1.360 5.441 ( 0.738 0.426 1.060) 1.360 6.467 ( 0.902 0.520 -0.591) 1.197 6.467 ( 0.902 0.520 0.591) 1.197 7.104 ( 1.857 1.072 -11.217) 11.420 7.104 ( 1.857 1.072 11.217) 11.420 7.824 ( 4.072 2.351 -0.066) 4.703 7.824 ( 4.072 2.351 0.066) 4.703 8.300 ( 1.895 1.094 -1.031) 2.419 8.300 ( 1.895 1.094 1.031) 2.419 16.716 ( 0.799 0.461 -0.154) 0.935 16.716 ( 0.799 0.461 0.154) 0.935 17.365 ( 2.645 1.527 -2.268) 3.804 17.365 ( 2.645 1.527 2.268) 3.805 20.966 ( -0.294 -0.170 -1.396) 1.437 20.966 ( -0.294 -0.170 1.396) 1.437 26.348 ( -0.775 -0.448 -0.476) 1.014 26.348 ( -0.775 -0.448 0.476) 1.014 35.326 ( -1.163 -0.671 -0.686) 1.508 35.326 ( -1.163 -0.671 0.686) 1.508 36.702 ( 1.418 0.819 -5.185) 5.437 36.702 ( 1.418 0.819 5.185) 5.437 ======================= Grid point 290 (39/48) ======================= q-point: ( 0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 2.082 3.605 -9.247) 10.141 0.940 ( 2.082 3.605 9.247) 10.141 1.214 ( 8.862 15.350 -11.589) 21.177 1.214 ( 8.862 15.350 11.589) 21.177 1.775 ( 11.529 19.970 -7.912) 24.378 1.775 ( 11.529 19.970 7.912) 24.378 2.107 ( -0.555 -0.961 -1.452) 1.827 2.107 ( -0.555 -0.961 1.452) 1.827 2.216 ( 1.132 1.961 -8.562) 8.856 2.216 ( 1.132 1.961 8.562) 8.856 2.658 ( 1.636 2.834 -1.690) 3.683 2.658 ( 1.636 2.834 1.690) 3.683 3.072 ( -1.975 -3.421 -3.127) 5.039 3.072 ( -1.975 -3.421 3.127) 5.039 3.151 ( 1.154 1.999 -4.484) 5.044 3.151 ( 1.154 1.999 4.484) 5.044 3.612 ( 0.864 1.497 -1.779) 2.480 3.612 ( 0.864 1.497 1.779) 2.480 3.712 ( 4.183 7.245 -3.837) 9.204 3.712 ( 4.183 7.245 3.837) 9.204 3.871 ( 4.120 7.136 -4.468) 9.373 3.871 ( 4.120 7.136 4.468) 9.373 5.210 ( -2.669 -4.623 -6.297) 8.255 5.210 ( -2.669 -4.623 6.297) 8.255 5.330 ( 0.565 0.979 -5.469) 5.585 5.330 ( 0.565 0.979 5.469) 5.585 5.819 ( -5.744 -9.948 -11.132) 15.996 5.819 ( -5.744 -9.948 11.132) 15.996 6.251 ( 2.752 4.767 -0.164) 5.507 6.251 ( 2.752 4.767 0.164) 5.507 6.853 ( 1.200 2.078 -18.534) 18.688 6.853 ( 1.200 2.078 18.534) 18.688 6.907 ( 8.397 14.545 -0.111) 16.795 6.907 ( 8.397 14.545 0.111) 16.795 7.750 ( 5.997 10.386 -11.712) 16.764 7.750 ( 5.997 10.386 11.712) 16.764 16.607 ( 0.950 1.645 -0.626) 2.000 16.607 ( 0.950 1.645 0.626) 2.000 16.775 ( 4.883 8.458 -1.420) 9.869 16.775 ( 4.883 8.458 1.420) 9.869 21.089 ( -2.027 -3.511 -3.109) 5.109 21.089 ( -2.027 -3.511 3.109) 5.109 26.510 ( -1.481 -2.566 -0.160) 2.967 26.510 ( -1.481 -2.566 0.160) 2.967 35.547 ( -1.336 -2.314 -0.423) 2.705 35.547 ( -1.336 -2.314 0.423) 2.705 36.125 ( 9.494 16.444 -14.235) 23.731 36.125 ( 9.494 16.444 14.235) 23.731 ======================= Grid point 292 (40/48) ======================= q-point: ( 0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 4.856 1.585 -3.273) 6.067 1.026 ( 4.856 1.585 3.273) 6.067 1.503 ( 7.892 14.369 -8.234) 18.345 1.503 ( 7.892 14.369 8.234) 18.345 1.921 ( -2.264 -1.295 -1.755) 3.144 1.921 ( -2.264 -1.295 1.755) 3.144 2.194 ( 4.511 -0.097 -7.471) 8.728 2.194 ( 4.511 -0.097 7.471) 8.728 2.340 ( 8.733 11.267 -2.533) 14.478 2.340 ( 8.733 11.267 2.533) 14.478 2.749 ( 3.613 6.877 -3.899) 8.692 2.749 ( 3.613 6.877 3.899) 8.692 3.004 ( -0.806 -4.820 -1.845) 5.223 3.004 ( -0.806 -4.820 1.845) 5.223 3.198 ( -0.710 7.070 -3.530) 7.934 3.198 ( -0.710 7.070 3.530) 7.934 3.656 ( 1.947 2.143 -2.173) 3.620 3.656 ( 1.947 2.143 2.173) 3.620 3.887 ( 8.300 7.844 -1.655) 11.540 3.887 ( 8.300 7.844 1.655) 11.540 3.987 ( 4.053 3.478 -6.045) 8.067 3.987 ( 4.053 3.478 6.045) 8.067 5.100 ( -5.159 -5.261 -5.125) 8.976 5.100 ( -5.159 -5.261 5.125) 8.976 5.354 ( 1.140 0.978 -4.591) 4.830 5.354 ( 1.140 0.978 4.591) 4.830 5.629 ( -6.468 -8.481 -11.542) 15.716 5.629 ( -6.468 -8.481 11.542) 15.716 6.359 ( 2.738 7.568 -0.126) 8.049 6.359 ( 2.738 7.568 0.126) 8.049 6.898 ( 2.363 2.197 -17.069) 17.371 6.898 ( 2.363 2.197 17.069) 17.371 7.225 ( 12.246 14.269 -0.015) 18.803 7.225 ( 12.246 14.269 0.015) 18.803 7.949 ( 7.832 5.980 -9.799) 13.897 7.949 ( 7.832 5.980 9.799) 13.897 16.646 ( 0.837 3.351 -0.631) 3.511 16.646 ( 0.837 3.351 0.631) 3.511 16.962 ( 8.175 7.196 -1.987) 11.070 16.962 ( 8.175 7.196 1.987) 11.070 21.029 ( -1.803 -2.068 -1.977) 3.382 21.029 ( -1.803 -2.068 1.977) 3.382 26.455 ( -2.099 -2.487 -0.192) 3.260 26.455 ( -2.099 -2.487 0.192) 3.260 35.492 ( -2.890 -1.608 -0.330) 3.323 35.492 ( -2.890 -1.608 0.330) 3.323 36.397 ( 8.544 8.164 -12.563) 17.248 36.397 ( 8.544 8.164 12.563) 17.248 ======================= Grid point 294 (41/48) ======================= q-point: ( 0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 4.274 -1.054 -6.682) 8.001 1.109 ( 4.274 -1.054 6.682) 8.001 1.715 ( 1.958 9.405 -6.694) 11.709 1.715 ( 1.958 9.405 6.694) 11.709 1.873 ( 0.317 0.601 -3.659) 3.722 1.873 ( 0.317 0.601 3.659) 3.722 2.239 ( 3.685 -2.624 -6.310) 7.764 2.239 ( 3.685 -2.624 6.310) 7.764 2.517 ( 2.161 3.431 -4.920) 6.375 2.517 ( 2.161 3.431 4.920) 6.375 2.866 ( 2.173 3.000 -4.825) 6.083 2.866 ( 2.173 3.000 4.825) 6.083 3.001 ( 4.594 0.781 -3.144) 5.621 3.001 ( 4.594 0.781 3.144) 5.621 3.261 ( -2.632 11.767 -2.808) 12.380 3.261 ( -2.632 11.767 2.808) 12.380 3.705 ( 0.405 3.545 -3.432) 4.950 3.705 ( 0.405 3.545 3.432) 4.950 4.089 ( 5.310 3.808 -9.784) 11.765 4.089 ( 5.310 3.808 9.784) 11.765 4.127 ( 11.043 5.958 -3.280) 12.970 4.127 ( 11.043 5.958 3.280) 12.970 4.941 ( -7.379 -5.476 -2.865) 9.626 4.941 ( -7.379 -5.476 2.865) 9.626 5.370 ( -0.106 -3.283 -1.401) 3.571 5.370 ( -0.106 -3.283 1.401) 3.571 5.459 ( -4.882 -3.616 -7.145) 9.379 5.459 ( -4.882 -3.616 7.145) 9.379 6.472 ( 0.303 9.998 -0.253) 10.005 6.472 ( 0.303 9.998 0.253) 10.005 6.977 ( 4.218 2.257 -14.472) 15.243 6.977 ( 4.218 2.257 14.472) 15.243 7.548 ( 11.151 11.326 -0.056) 15.894 7.548 ( 11.151 11.326 0.056) 15.894 8.108 ( 7.706 0.135 -5.285) 9.346 8.108 ( 7.706 0.135 5.285) 9.346 16.695 ( 0.492 4.417 -0.425) 4.464 16.695 ( 0.492 4.417 0.425) 4.464 17.160 ( 8.305 4.591 -2.205) 9.742 17.160 ( 8.305 4.591 2.205) 9.742 20.991 ( -1.120 -1.031 -0.763) 1.703 20.991 ( -1.120 -1.031 0.763) 1.703 26.398 ( -1.975 -2.130 -0.203) 2.912 26.398 ( -1.975 -2.130 0.203) 2.912 35.426 ( -3.770 -0.213 -0.078) 3.777 35.426 ( -3.770 -0.213 0.078) 3.777 36.566 ( 6.034 2.401 -8.297) 10.536 36.566 ( 6.034 2.401 8.297) 10.536 ======================= Grid point 296 (42/48) ======================= q-point: ( 0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 1.435 -1.594 -6.981) 7.303 1.141 ( 1.435 -1.594 6.981) 7.303 1.739 ( 0.395 -2.222 -2.636) 3.470 1.739 ( 0.395 -2.222 2.636) 3.470 1.963 ( 1.106 9.087 -2.265) 9.430 1.963 ( 1.106 9.087 2.265) 9.430 2.269 ( 3.109 -3.062 -5.576) 7.080 2.269 ( 3.109 -3.062 5.576) 7.080 2.520 ( -2.252 0.766 -6.069) 6.518 2.520 ( -2.252 0.766 6.069) 6.518 2.889 ( 2.915 -4.531 -1.085) 5.495 2.889 ( 2.915 -4.531 1.085) 5.495 3.111 ( 3.069 4.447 -6.696) 8.604 3.111 ( 3.069 4.447 6.696) 8.604 3.326 ( -4.735 13.655 -2.564) 14.678 3.326 ( -4.735 13.655 2.564) 14.678 3.736 ( -1.032 3.986 -4.808) 6.330 3.736 ( -1.032 3.986 4.808) 6.330 4.220 ( 5.259 4.340 -11.601) 13.456 4.220 ( 5.259 4.340 11.601) 13.456 4.337 ( 7.557 2.993 -4.263) 9.178 4.337 ( 7.557 2.993 4.263) 9.178 4.781 ( -5.499 -3.472 -7.609) 10.009 4.781 ( -5.499 -3.472 7.609) 10.009 5.250 ( -4.024 -7.264 -11.417) 14.117 5.250 ( -4.024 -7.264 11.417) 14.117 5.442 ( 0.303 1.430 -0.565) 1.568 5.442 ( 0.303 1.430 0.565) 1.568 6.551 ( -3.175 11.241 -0.673) 11.700 6.551 ( -3.175 11.241 0.673) 11.700 7.061 ( 3.752 0.502 -11.800) 12.393 7.061 ( 3.752 0.502 11.800) 12.393 7.784 ( 6.114 6.960 -0.055) 9.265 7.784 ( 6.114 6.960 0.055) 9.265 8.203 ( 6.599 -5.040 -2.027) 8.548 8.203 ( 6.599 -5.040 2.027) 8.548 16.740 ( -0.504 4.493 -0.205) 4.526 16.740 ( -0.504 4.493 0.205) 4.526 17.307 ( 5.596 1.268 -2.310) 6.185 17.307 ( 5.596 1.268 2.310) 6.185 20.971 ( -0.517 -0.382 -1.047) 1.229 20.971 ( -0.517 -0.382 1.047) 1.229 26.355 ( -1.092 -1.444 -0.369) 1.848 26.355 ( -1.092 -1.444 0.369) 1.848 35.372 ( -3.353 1.491 -0.291) 3.681 35.372 ( -3.353 1.491 0.291) 3.681 36.652 ( 3.902 -1.080 -5.207) 6.596 36.652 ( 3.902 -1.080 5.207) 6.596 ======================= Grid point 298 (43/48) ======================= q-point: ( 0.45 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 0.499 -0.864 -5.815) 5.900 1.142 ( 0.499 -0.864 5.815) 5.900 1.731 ( 2.547 -4.412 -1.634) 5.350 1.731 ( 2.547 -4.412 1.634) 5.350 2.020 ( -4.502 7.798 -3.858) 9.796 2.020 ( -4.502 7.798 3.858) 9.796 2.281 ( 1.953 -3.382 -5.159) 6.471 2.281 ( 1.953 -3.382 5.159) 6.471 2.500 ( -0.734 1.272 -6.168) 6.340 2.500 ( -0.734 1.272 6.168) 6.340 2.890 ( 3.183 -5.513 -0.395) 6.378 2.890 ( 3.183 -5.513 0.395) 6.378 3.159 ( -1.227 2.125 -7.265) 7.668 3.159 ( -1.227 2.125 7.265) 7.668 3.353 ( -7.401 12.819 -2.603) 15.029 3.353 ( -7.401 12.819 2.603) 15.029 3.746 ( -2.161 3.742 -5.441) 6.949 3.746 ( -2.161 3.742 5.441) 6.949 4.299 ( -0.502 0.869 -9.486) 9.539 4.299 ( -0.502 0.869 9.486) 9.539 4.408 ( 0.310 -0.537 -5.168) 5.205 4.408 ( 0.310 -0.537 5.168) 5.205 4.720 ( 0.093 -0.161 -13.862) 13.863 4.720 ( 0.093 -0.161 13.862) 13.863 5.171 ( 1.919 -3.323 -13.822) 14.344 5.171 ( 1.919 -3.323 13.822) 14.344 5.453 ( -0.364 0.630 -1.302) 1.492 5.453 ( -0.364 0.630 1.302) 1.492 6.578 ( -6.201 10.741 -0.861) 12.432 6.578 ( -6.201 10.741 0.861) 12.432 7.096 ( 0.990 -1.715 -10.289) 10.478 7.096 ( 0.990 -1.715 10.289) 10.478 7.869 ( -1.298 2.248 -0.036) 2.596 7.869 ( -1.298 2.248 0.036) 2.596 8.233 ( 4.610 -7.985 -0.276) 9.225 8.233 ( 4.610 -7.985 0.276) 9.225 16.758 ( -2.159 3.739 -0.093) 4.319 16.758 ( -2.159 3.739 0.093) 4.319 17.360 ( 1.121 -1.942 -2.347) 3.246 17.360 ( 1.121 -1.942 2.347) 3.246 20.965 ( -0.003 0.005 -1.326) 1.326 20.965 ( -0.003 0.005 1.326) 1.326 26.338 ( 0.326 -0.565 -0.451) 0.793 26.338 ( 0.326 -0.565 0.451) 0.793 35.350 ( -1.719 2.977 -0.436) 3.465 35.350 ( -1.719 2.977 0.436) 3.465 36.679 ( 1.754 -3.038 -4.177) 5.454 36.679 ( 1.754 -3.038 4.177) 5.454 ======================= Grid point 316 (44/48) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 1.072 1.857 -0.059) 2.145 1.059 ( 1.072 1.857 0.059) 2.145 1.764 ( 6.323 10.952 -5.393) 13.749 1.764 ( 6.323 10.952 5.393) 13.749 1.871 ( -1.286 -2.228 -4.987) 5.611 1.871 ( -1.286 -2.228 4.987) 5.611 2.182 ( -0.184 -0.318 -4.587) 4.602 2.182 ( -0.184 -0.318 4.587) 4.602 2.512 ( 3.348 5.798 -4.014) 7.806 2.512 ( 3.348 5.798 4.014) 7.806 2.878 ( -0.455 -0.789 -1.595) 1.837 2.878 ( -0.455 -0.789 1.595) 1.837 2.955 ( 3.473 6.015 -5.314) 8.745 2.955 ( 3.473 6.015 5.314) 8.745 3.363 ( 5.395 9.345 -3.103) 11.228 3.363 ( 5.395 9.345 3.103) 11.228 3.719 ( 2.283 3.955 -3.107) 5.524 3.719 ( 2.283 3.955 3.107) 5.524 4.048 ( 5.284 9.153 -1.583) 10.687 4.048 ( 5.284 9.153 1.583) 10.687 4.062 ( 2.875 4.980 -8.997) 10.678 4.062 ( 2.875 4.980 8.997) 10.678 4.979 ( -4.188 -7.254 -1.462) 8.503 4.979 ( -4.188 -7.254 1.462) 8.503 5.352 ( -1.489 -2.580 -0.494) 3.019 5.352 ( -1.489 -2.580 0.494) 3.019 5.481 ( -3.055 -5.292 -7.386) 9.586 5.481 ( -3.055 -5.292 7.386) 9.586 6.533 ( 5.769 9.993 -0.401) 11.546 6.533 ( 5.769 9.993 0.401) 11.546 6.950 ( 1.842 3.190 -14.838) 15.289 6.950 ( 1.842 3.190 14.838) 15.289 7.508 ( 8.446 14.629 -0.034) 16.892 7.508 ( 8.446 14.629 0.034) 16.892 8.031 ( 1.443 2.500 -5.846) 6.520 8.031 ( 1.443 2.500 5.846) 6.520 16.721 ( 2.438 4.222 -0.782) 4.938 16.721 ( 2.438 4.222 0.782) 4.938 17.104 ( 4.226 7.319 -2.374) 8.778 17.104 ( 4.226 7.319 2.374) 8.778 20.995 ( -0.828 -1.434 -0.710) 1.801 20.995 ( -0.828 -1.434 0.710) 1.801 26.404 ( -1.563 -2.708 -0.055) 3.127 26.404 ( -1.563 -2.708 0.055) 3.127 35.463 ( -0.833 -1.442 -0.343) 1.700 35.463 ( -0.833 -1.442 0.343) 1.700 36.520 ( 2.696 4.670 -8.354) 9.943 36.520 ( 2.696 4.670 8.354) 9.943 ======================= Grid point 318 (45/48) ======================= q-point: ( 0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 2.108 -0.099 -4.632) 5.090 1.095 ( 2.108 -0.099 4.632) 5.090 1.749 ( -3.597 -3.659 -3.854) 6.417 1.749 ( -3.597 -3.659 3.854) 6.417 2.013 ( 4.832 11.356 -4.167) 13.026 2.013 ( 4.832 11.356 4.167) 13.026 2.190 ( 2.304 -2.067 -4.279) 5.281 2.190 ( 2.304 -2.067 4.279) 5.281 2.559 ( -1.050 0.887 -5.413) 5.585 2.559 ( -1.050 0.887 5.413) 5.585 2.819 ( -0.221 -4.682 -0.937) 4.779 2.819 ( -0.221 -4.682 0.937) 4.779 3.108 ( 3.974 6.926 -7.184) 10.741 3.108 ( 3.974 6.926 7.184) 10.741 3.519 ( -0.377 13.464 -3.221) 13.849 3.519 ( -0.377 13.464 3.221) 13.849 3.788 ( 0.658 4.744 -2.949) 5.624 3.788 ( 0.658 4.744 2.949) 5.624 4.179 ( 4.884 5.337 -6.049) 9.431 4.179 ( 4.884 5.337 6.049) 9.431 4.239 ( 8.038 6.372 -2.929) 10.667 4.239 ( 8.038 6.372 2.929) 10.667 4.834 ( -5.320 -5.485 -3.237) 8.299 4.834 ( -5.320 -5.485 3.237) 8.299 5.238 ( -3.981 -8.164 -10.125) 13.602 5.238 ( -3.981 -8.164 10.125) 13.602 5.451 ( 0.052 0.697 -0.473) 0.844 5.451 ( 0.052 0.697 0.473) 0.844 6.717 ( 1.261 15.023 -0.783) 15.096 6.717 ( 1.261 15.023 0.783) 15.096 7.011 ( 2.633 1.376 -11.945) 12.309 7.011 ( 2.633 1.376 11.945) 12.309 7.756 ( 6.744 9.808 -0.038) 11.903 7.756 ( 6.744 9.808 0.038) 11.903 8.047 ( 3.032 -6.459 -2.633) 7.605 8.047 ( 3.032 -6.459 2.633) 7.605 16.797 ( 0.629 5.814 -0.584) 5.877 16.797 ( 0.629 5.814 0.584) 5.877 17.229 ( 4.836 2.510 -2.537) 6.010 17.229 ( 4.836 2.510 2.537) 6.010 20.975 ( -0.500 -0.616 -0.413) 0.894 20.975 ( -0.500 -0.616 0.413) 0.894 26.357 ( -1.252 -2.056 -0.165) 2.413 26.357 ( -1.252 -2.056 0.165) 2.413 35.438 ( -2.035 1.212 -0.368) 2.397 35.438 ( -2.035 1.212 0.368) 2.397 36.582 ( 2.628 -0.460 -4.538) 5.264 36.582 ( 2.628 -0.460 4.538) 5.264 ======================= Grid point 320 (46/48) ======================= q-point: ( 0.36 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 1.218 -0.527 -8.724) 8.824 1.121 ( 1.218 -0.527 8.724) 8.824 1.675 ( -0.553 -3.507 -1.543) 3.871 1.675 ( -0.553 -3.507 1.543) 3.871 2.146 ( -0.614 7.513 -7.773) 10.828 2.146 ( -0.614 7.513 7.773) 10.828 2.217 ( 2.333 -0.431 -6.532) 6.950 2.217 ( 2.333 -0.431 6.532) 6.950 2.526 ( -1.848 -0.464 -5.588) 5.904 2.526 ( -1.848 -0.464 5.588) 5.904 2.791 ( 2.237 -5.007 -1.616) 5.717 2.791 ( 2.237 -5.007 1.616) 5.717 3.199 ( 0.403 4.202 -7.496) 8.602 3.199 ( 0.403 4.202 7.496) 8.602 3.600 ( -5.330 13.445 -3.319) 14.839 3.600 ( -5.330 13.445 3.319) 14.839 3.827 ( -1.661 5.040 -2.925) 6.060 3.827 ( -1.661 5.040 2.925) 6.060 4.287 ( 2.943 1.675 -1.421) 3.672 4.287 ( 2.943 1.675 1.421) 3.672 4.397 ( 3.336 4.392 -4.827) 7.329 4.397 ( 3.336 4.392 4.827) 7.329 4.728 ( -2.265 -2.301 -8.251) 8.861 4.728 ( -2.265 -2.301 8.251) 8.861 5.116 ( -1.094 -6.307 -13.867) 15.273 5.116 ( -1.094 -6.307 13.867) 15.273 5.461 ( 0.123 0.493 -0.772) 0.924 5.461 ( 0.123 0.493 0.772) 0.924 6.836 ( -6.250 17.494 -0.527) 18.585 6.836 ( -6.250 17.494 0.527) 18.585 7.056 ( 1.798 -0.315 -8.282) 8.481 7.056 ( 1.798 -0.315 8.282) 8.481 7.902 ( 1.987 4.929 -0.031) 5.314 7.902 ( 1.987 4.929 0.031) 5.314 8.025 ( 6.281 -13.169 -0.744) 14.609 8.025 ( 6.281 -13.169 0.744) 14.609 16.845 ( -1.931 6.054 -0.206) 6.357 16.845 ( -1.931 6.054 0.206) 6.357 17.302 ( 3.252 -1.669 -2.562) 4.464 17.302 ( 3.252 -1.669 2.562) 4.464 20.966 ( -0.168 -0.142 -0.865) 0.893 20.966 ( -0.168 -0.142 0.865) 0.893 26.328 ( -0.229 -1.205 -0.300) 1.263 26.328 ( -0.229 -1.205 0.300) 1.263 35.422 ( -2.449 3.323 -0.362) 4.144 35.422 ( -2.449 3.323 0.362) 4.144 36.605 ( 2.566 -3.359 -2.555) 4.939 36.605 ( 2.566 -3.359 2.555) 4.939 ======================= Grid point 340 (47/48) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 0.517 0.896 -9.765) 9.820 1.105 ( 0.517 0.896 9.765) 9.820 1.668 ( -2.243 -3.885 -2.441) 5.107 1.668 ( -2.243 -3.885 2.441) 5.107 2.161 ( -0.338 -0.585 -0.159) 0.694 2.161 ( -0.338 -0.585 0.159) 0.694 2.220 ( 5.357 9.279 -2.518) 11.006 2.220 ( 5.357 9.279 2.518) 11.006 2.543 ( -1.534 -2.657 -6.364) 7.065 2.543 ( -1.534 -2.657 6.364) 7.065 2.743 ( -1.587 -2.748 -0.575) 3.225 2.743 ( -1.587 -2.748 0.575) 3.225 3.217 ( 2.370 4.105 -7.504) 8.875 3.217 ( 2.370 4.105 7.504) 8.875 3.721 ( 4.142 7.173 -3.767) 9.099 3.721 ( 4.142 7.173 3.767) 9.099 3.870 ( 1.877 3.250 -1.279) 3.965 3.870 ( 1.877 3.250 1.279) 3.965 4.264 ( 1.941 3.362 -3.961) 5.547 4.264 ( 1.941 3.362 3.961) 5.547 4.386 ( 4.692 8.126 -7.613) 12.084 4.386 ( 4.692 8.126 7.613) 12.084 4.739 ( -2.446 -4.237 -5.028) 7.015 4.739 ( -2.446 -4.237 5.028) 7.015 5.094 ( -3.671 -6.358 -13.206) 15.109 5.094 ( -3.671 -6.358 13.206) 15.109 5.461 ( 0.190 0.329 -0.317) 0.495 5.461 ( 0.190 0.329 0.317) 0.495 6.979 ( 3.683 6.380 -5.648) 9.283 6.979 ( 3.683 6.380 5.648) 9.283 7.068 ( 5.531 9.581 -3.159) 11.505 7.068 ( 5.531 9.581 3.159) 11.505 7.849 ( -4.368 -7.565 -0.432) 8.746 7.849 ( -4.368 -7.565 0.432) 8.746 7.932 ( 1.385 2.399 -0.333) 2.790 7.932 ( 1.385 2.399 0.333) 2.790 16.900 ( 2.562 4.438 -0.505) 5.149 16.900 ( 2.562 4.438 0.505) 5.149 17.257 ( 0.302 0.524 -2.823) 2.887 17.257 ( 0.302 0.524 2.823) 2.887 20.967 ( -0.142 -0.246 -0.408) 0.497 20.967 ( -0.142 -0.246 0.408) 0.497 26.324 ( -0.733 -1.269 -0.146) 1.473 26.324 ( -0.733 -1.269 0.146) 1.473 35.464 ( 0.717 1.241 -0.899) 1.692 35.464 ( 0.717 1.241 0.899) 1.692 36.562 ( -0.702 -1.215 -1.505) 2.058 36.562 ( -0.702 -1.215 1.505) 2.058 ======================= Grid point 342 (48/48) ======================= q-point: ( 0.36 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 0.055 -0.095 -13.074) 13.075 1.116 ( 0.055 -0.095 13.074) 13.075 1.627 ( 0.764 -1.324 -0.235) 1.547 1.627 ( 0.764 -1.324 0.235) 1.547 2.155 ( 0.611 -1.058 -0.801) 1.461 2.155 ( 0.611 -1.058 0.801) 1.461 2.334 ( -3.817 6.611 -2.139) 7.928 2.334 ( -3.817 6.611 2.139) 7.928 2.492 ( 1.688 -2.925 -7.543) 8.265 2.492 ( 1.688 -2.925 7.543) 8.265 2.718 ( 1.267 -2.195 -0.851) 2.673 2.718 ( 1.267 -2.195 0.851) 2.673 3.257 ( -0.954 1.653 -7.557) 7.795 3.257 ( -0.954 1.653 7.557) 7.795 3.791 ( -3.332 5.771 -2.640) 7.167 3.791 ( -3.332 5.771 2.640) 7.167 3.899 ( -1.017 1.761 -0.523) 2.099 3.899 ( -1.017 1.761 0.523) 2.099 4.300 ( -0.248 0.429 -3.979) 4.010 4.300 ( -0.248 0.429 3.979) 4.010 4.481 ( -1.738 3.010 -5.743) 6.713 4.481 ( -1.738 3.010 5.743) 6.713 4.691 ( 0.718 -1.244 -3.946) 4.199 4.691 ( 0.718 -1.244 3.946) 4.199 5.025 ( 1.611 -2.790 -15.202) 15.540 5.025 ( 1.611 -2.790 15.202) 15.540 5.464 ( -0.006 0.010 -0.415) 0.415 5.464 ( -0.006 0.010 0.415) 0.415 7.006 ( 0.018 -0.031 -4.042) 4.042 7.006 ( 0.018 -0.031 4.042) 4.042 7.238 ( -10.456 18.110 -0.981) 20.935 7.238 ( -10.456 18.110 0.981) 20.935 7.712 ( 9.808 -16.988 -0.653) 19.627 7.712 ( 9.808 -16.988 0.653) 19.627 7.976 ( -1.087 1.882 -0.005) 2.173 7.976 ( -1.087 1.882 0.005) 2.173 16.946 ( -2.080 3.603 -0.059) 4.161 16.946 ( -2.080 3.603 0.059) 4.161 17.259 ( 1.141 -1.976 -2.939) 3.721 17.259 ( 1.141 -1.976 2.939) 3.721 20.964 ( 0.013 -0.022 -0.366) 0.367 20.964 ( 0.013 -0.022 0.366) 0.367 26.312 ( 0.272 -0.471 -0.127) 0.559 26.312 ( 0.272 -0.471 0.127) 0.559 35.477 ( -1.060 1.836 -1.189) 2.431 35.477 ( -1.060 1.836 1.189) 2.431 36.548 ( 1.107 -1.917 -0.488) 2.266 36.548 ( 1.107 -1.917 0.488) 2.266 =================== 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 3/23232 10.0 504.251 504.251 463.310 -0.000 -0.000 0.000 3/23232 20.0 77.058 77.058 70.539 -0.000 -0.000 0.000 3/23232 30.0 31.336 31.336 27.999 -0.000 -0.000 0.000 3/23232 40.0 17.272 17.272 15.229 -0.000 -0.000 0.000 3/23232 50.0 11.366 11.366 9.888 -0.000 -0.000 0.000 3/23232 60.0 8.351 8.351 7.172 -0.000 -0.000 0.000 3/23232 70.0 6.591 6.591 5.591 -0.000 -0.000 0.000 3/23232 80.0 5.459 5.459 4.578 -0.000 -0.000 0.000 3/23232 90.0 4.677 4.677 3.879 -0.000 -0.000 0.000 3/23232 100.0 4.108 4.108 3.371 -0.000 -0.000 0.000 3/23232 110.0 3.676 3.676 2.985 -0.000 -0.000 0.000 3/23232 120.0 3.337 3.337 2.681 -0.000 -0.000 0.000 3/23232 130.0 3.065 3.065 2.437 -0.000 -0.000 0.000 3/23232 140.0 2.841 2.841 2.235 -0.000 -0.000 0.000 3/23232 150.0 2.654 2.654 2.066 -0.000 -0.000 0.000 3/23232 160.0 2.496 2.496 1.922 -0.000 -0.000 0.000 3/23232 170.0 2.360 2.360 1.797 -0.000 -0.000 0.000 3/23232 180.0 2.242 2.242 1.689 -0.000 -0.000 0.000 3/23232 190.0 2.138 2.138 1.594 -0.000 -0.000 0.000 3/23232 200.0 2.046 2.046 1.509 -0.000 -0.000 0.000 3/23232 210.0 1.963 1.963 1.433 -0.000 -0.000 0.000 3/23232 220.0 1.889 1.889 1.365 -0.000 -0.000 0.000 3/23232 230.0 1.821 1.821 1.303 -0.000 -0.000 0.000 3/23232 240.0 1.760 1.760 1.247 -0.000 -0.000 0.000 3/23232 250.0 1.703 1.703 1.196 -0.000 -0.000 0.000 3/23232 260.0 1.651 1.651 1.149 -0.000 -0.000 0.000 3/23232 270.0 1.603 1.603 1.106 -0.000 -0.000 0.000 3/23232 280.0 1.558 1.558 1.066 -0.000 -0.000 0.000 3/23232 290.0 1.517 1.517 1.029 -0.000 -0.000 0.000 3/23232 300.0 1.477 1.477 0.994 -0.000 -0.000 0.000 3/23232 310.0 1.441 1.441 0.962 -0.000 -0.000 0.000 3/23232 320.0 1.406 1.406 0.932 -0.000 -0.000 0.000 3/23232 330.0 1.373 1.373 0.904 -0.000 -0.000 0.000 3/23232 340.0 1.342 1.342 0.878 -0.000 -0.000 0.000 3/23232 350.0 1.313 1.313 0.853 -0.000 -0.000 0.000 3/23232 360.0 1.285 1.285 0.829 -0.000 -0.000 0.000 3/23232 370.0 1.259 1.259 0.807 -0.000 -0.000 0.000 3/23232 380.0 1.234 1.234 0.786 -0.000 -0.000 0.000 3/23232 390.0 1.210 1.210 0.767 -0.000 -0.000 0.000 3/23232 400.0 1.187 1.187 0.748 -0.000 -0.000 0.000 3/23232 410.0 1.165 1.165 0.730 -0.000 -0.000 0.000 3/23232 420.0 1.144 1.144 0.713 -0.000 -0.000 0.000 3/23232 430.0 1.124 1.124 0.697 -0.000 -0.000 0.000 3/23232 440.0 1.104 1.104 0.682 -0.000 -0.000 0.000 3/23232 450.0 1.086 1.086 0.667 -0.000 -0.000 0.000 3/23232 460.0 1.068 1.068 0.653 -0.000 -0.000 0.000 3/23232 470.0 1.051 1.051 0.639 -0.000 -0.000 0.000 3/23232 480.0 1.034 1.034 0.627 -0.000 -0.000 0.000 3/23232 490.0 1.018 1.018 0.614 -0.000 -0.000 0.000 3/23232 500.0 1.003 1.003 0.602 -0.000 -0.000 0.000 3/23232 510.0 0.988 0.988 0.591 -0.000 -0.000 0.000 3/23232 520.0 0.973 0.973 0.580 -0.000 -0.000 0.000 3/23232 530.0 0.959 0.959 0.570 -0.000 -0.000 0.000 3/23232 540.0 0.946 0.946 0.560 -0.000 -0.000 0.000 3/23232 550.0 0.933 0.933 0.550 -0.000 -0.000 0.000 3/23232 560.0 0.920 0.920 0.540 -0.000 -0.000 0.000 3/23232 570.0 0.908 0.908 0.531 -0.000 -0.000 0.000 3/23232 580.0 0.896 0.896 0.523 -0.000 -0.000 0.000 3/23232 590.0 0.884 0.884 0.514 -0.000 -0.000 0.000 3/23232 600.0 0.873 0.873 0.506 -0.000 -0.000 0.000 3/23232 610.0 0.862 0.862 0.498 -0.000 -0.000 0.000 3/23232 620.0 0.852 0.852 0.490 -0.000 -0.000 0.000 3/23232 630.0 0.841 0.841 0.483 -0.000 -0.000 0.000 3/23232 640.0 0.831 0.831 0.476 -0.000 -0.000 0.000 3/23232 650.0 0.822 0.822 0.469 -0.000 -0.000 0.000 3/23232 660.0 0.812 0.812 0.462 -0.000 -0.000 0.000 3/23232 670.0 0.803 0.803 0.456 -0.000 -0.000 0.000 3/23232 680.0 0.794 0.794 0.449 -0.000 -0.000 0.000 3/23232 690.0 0.785 0.785 0.443 -0.000 -0.000 0.000 3/23232 700.0 0.777 0.777 0.437 -0.000 -0.000 0.000 3/23232 710.0 0.768 0.768 0.431 -0.000 -0.000 0.000 3/23232 720.0 0.760 0.760 0.426 -0.000 -0.000 0.000 3/23232 730.0 0.752 0.752 0.420 -0.000 -0.000 0.000 3/23232 740.0 0.744 0.744 0.415 -0.000 -0.000 0.000 3/23232 750.0 0.737 0.737 0.410 -0.000 -0.000 0.000 3/23232 760.0 0.729 0.729 0.405 -0.000 -0.000 0.000 3/23232 770.0 0.722 0.722 0.400 -0.000 -0.000 0.000 3/23232 780.0 0.715 0.715 0.395 -0.000 -0.000 0.000 3/23232 790.0 0.708 0.708 0.390 -0.000 -0.000 0.000 3/23232 800.0 0.701 0.701 0.386 -0.000 -0.000 0.000 3/23232 810.0 0.695 0.695 0.381 -0.000 -0.000 0.000 3/23232 820.0 0.688 0.688 0.377 -0.000 -0.000 0.000 3/23232 830.0 0.682 0.682 0.372 -0.000 -0.000 0.000 3/23232 840.0 0.676 0.676 0.368 -0.000 -0.000 0.000 3/23232 850.0 0.669 0.669 0.364 -0.000 -0.000 0.000 3/23232 860.0 0.663 0.663 0.360 -0.000 -0.000 0.000 3/23232 870.0 0.658 0.658 0.356 -0.000 -0.000 0.000 3/23232 880.0 0.652 0.652 0.353 -0.000 -0.000 0.000 3/23232 890.0 0.646 0.646 0.349 -0.000 -0.000 0.000 3/23232 900.0 0.641 0.641 0.345 -0.000 -0.000 0.000 3/23232 910.0 0.635 0.635 0.342 -0.000 -0.000 0.000 3/23232 920.0 0.630 0.630 0.338 -0.000 -0.000 0.000 3/23232 930.0 0.625 0.625 0.335 -0.000 -0.000 0.000 3/23232 940.0 0.620 0.620 0.332 -0.000 -0.000 0.000 3/23232 950.0 0.615 0.615 0.328 -0.000 -0.000 0.000 3/23232 960.0 0.610 0.610 0.325 -0.000 -0.000 0.000 3/23232 970.0 0.605 0.605 0.322 -0.000 -0.000 0.000 3/23232 980.0 0.600 0.600 0.319 -0.000 -0.000 0.000 3/23232 990.0 0.595 0.595 0.316 -0.000 -0.000 0.000 3/23232 1000.0 0.591 0.591 0.313 -0.000 -0.000 0.000 3/23232 Thermal conductivity related properties were written into "kappa-m11114.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:29:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|