----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:56:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.296115290000000 7.445125464999999 3.292154969999999 b 3.296115290000000 -7.445125464999999 3.292154969999999 c 3.296115290000000 7.445125464999999 -3.292154969999999 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 *3 P 0.90038977807117 0.28494288748848 0.18533266555965 30.974 4 P 0.09961022192883 0.71505711251152 0.81466733444035 30.974 5 P 0.59961022192883 0.78494288748848 0.38455310941732 30.974 6 P 0.40038977807117 0.21505711251152 0.61544689058268 30.974 *7 K 0.67691879830461 0.26078605040011 0.93770484870472 39.098 8 K 0.32308120169539 0.73921394959989 0.06229515129528 39.098 9 K 0.82308120169539 0.76078605040011 0.58386725209550 39.098 10 K 0.17691879830461 0.23921394959989 0.41613274790450 39.098 *11 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 12 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.592230580000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.890250929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.584309939999999 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 2 *5 P 0.78494288748848 0.40038977807117 0.50000000000000 30.974 > 3 6 P 0.71505711251152 0.09961022192883 0.00000000000000 30.974 > 4 7 P 0.28494288748848 0.09961022192883 0.50000000000000 30.974 > 5 8 P 0.21505711251152 0.40038977807117 0.00000000000000 30.974 > 6 9 P 0.28494288748848 0.90038977807117 0.00000000000000 30.974 > 3 10 P 0.21505711251152 0.59961022192883 0.50000000000000 30.974 > 4 11 P 0.78494288748848 0.59961022192883 0.00000000000000 30.974 > 5 12 P 0.71505711251152 0.90038977807117 0.50000000000000 30.974 > 6 *13 K 0.76078605040011 0.17691879830461 0.50000000000000 39.098 > 7 14 K 0.73921394959989 0.32308120169539 0.00000000000000 39.098 > 8 15 K 0.26078605040011 0.32308120169539 0.50000000000000 39.098 > 9 16 K 0.23921394959989 0.17691879830461 0.00000000000000 39.098 > 10 17 K 0.26078605040011 0.67691879830461 0.00000000000000 39.098 > 7 18 K 0.23921394959989 0.82308120169539 0.50000000000000 39.098 > 8 19 K 0.76078605040011 0.82308120169539 0.00000000000000 39.098 > 9 20 K 0.73921394959989 0.67691879830461 0.50000000000000 39.098 > 10 *21 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 11 22 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 12 23 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 11 24 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.184461160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.890250929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.752929819999999 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.08333333333333 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.08333333333333 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.41666666666667 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.41666666666667 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 2 8 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 9 Na 0.00000000000000 0.00000000000000 0.58333333333333 22.990 > 2 10 Na 0.50000000000000 0.00000000000000 0.58333333333333 22.990 > 2 11 Na 0.00000000000000 0.00000000000000 0.91666666666667 22.990 > 2 12 Na 0.50000000000000 0.00000000000000 0.91666666666667 22.990 > 2 13 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 14 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 15 Na 0.25000000000000 0.50000000000000 0.58333333333333 22.990 > 1 16 Na 0.75000000000000 0.50000000000000 0.58333333333333 22.990 > 1 17 Na 0.25000000000000 0.50000000000000 0.91666666666667 22.990 > 1 18 Na 0.75000000000000 0.50000000000000 0.91666666666667 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.08333333333333 22.990 > 2 20 Na 0.75000000000000 0.50000000000000 0.08333333333333 22.990 > 2 21 Na 0.25000000000000 0.50000000000000 0.41666666666667 22.990 > 2 22 Na 0.75000000000000 0.50000000000000 0.41666666666667 22.990 > 2 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 2 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *25 P 0.39247144374424 0.40038977807117 0.16666666666667 30.974 > 3 26 P 0.89247144374424 0.40038977807117 0.16666666666667 30.974 > 3 27 P 0.39247144374424 0.40038977807117 0.50000000000000 30.974 > 3 28 P 0.89247144374424 0.40038977807117 0.50000000000000 30.974 > 3 29 P 0.39247144374424 0.40038977807117 0.83333333333333 30.974 > 3 30 P 0.89247144374424 0.40038977807117 0.83333333333333 30.974 > 3 31 P 0.35752855625576 0.09961022192883 0.00000000000000 30.974 > 4 32 P 0.85752855625576 0.09961022192883 0.00000000000000 30.974 > 4 33 P 0.35752855625576 0.09961022192883 0.33333333333333 30.974 > 4 34 P 0.85752855625576 0.09961022192883 0.33333333333333 30.974 > 4 35 P 0.35752855625576 0.09961022192883 0.66666666666667 30.974 > 4 36 P 0.85752855625576 0.09961022192883 0.66666666666667 30.974 > 4 37 P 0.14247144374424 0.09961022192883 0.16666666666667 30.974 > 5 38 P 0.64247144374424 0.09961022192883 0.16666666666667 30.974 > 5 39 P 0.14247144374424 0.09961022192883 0.50000000000000 30.974 > 5 40 P 0.64247144374424 0.09961022192883 0.50000000000000 30.974 > 5 41 P 0.14247144374424 0.09961022192883 0.83333333333333 30.974 > 5 42 P 0.64247144374424 0.09961022192883 0.83333333333333 30.974 > 5 43 P 0.10752855625576 0.40038977807117 0.00000000000000 30.974 > 6 44 P 0.60752855625576 0.40038977807117 0.00000000000000 30.974 > 6 45 P 0.10752855625576 0.40038977807117 0.33333333333333 30.974 > 6 46 P 0.60752855625576 0.40038977807117 0.33333333333333 30.974 > 6 47 P 0.10752855625576 0.40038977807117 0.66666666666667 30.974 > 6 48 P 0.60752855625576 0.40038977807117 0.66666666666667 30.974 > 6 49 P 0.14247144374424 0.90038977807117 0.00000000000000 30.974 > 3 50 P 0.64247144374424 0.90038977807117 0.00000000000000 30.974 > 3 51 P 0.14247144374424 0.90038977807117 0.33333333333333 30.974 > 3 52 P 0.64247144374424 0.90038977807117 0.33333333333333 30.974 > 3 53 P 0.14247144374424 0.90038977807117 0.66666666666667 30.974 > 3 54 P 0.64247144374424 0.90038977807117 0.66666666666667 30.974 > 3 55 P 0.10752855625576 0.59961022192883 0.16666666666667 30.974 > 4 56 P 0.60752855625576 0.59961022192883 0.16666666666667 30.974 > 4 57 P 0.10752855625576 0.59961022192883 0.50000000000000 30.974 > 4 58 P 0.60752855625576 0.59961022192883 0.50000000000000 30.974 > 4 59 P 0.10752855625576 0.59961022192883 0.83333333333333 30.974 > 4 60 P 0.60752855625576 0.59961022192883 0.83333333333333 30.974 > 4 61 P 0.39247144374424 0.59961022192883 0.00000000000000 30.974 > 5 62 P 0.89247144374424 0.59961022192883 0.00000000000000 30.974 > 5 63 P 0.39247144374424 0.59961022192883 0.33333333333333 30.974 > 5 64 P 0.89247144374424 0.59961022192883 0.33333333333333 30.974 > 5 65 P 0.39247144374424 0.59961022192883 0.66666666666667 30.974 > 5 66 P 0.89247144374424 0.59961022192883 0.66666666666667 30.974 > 5 67 P 0.35752855625576 0.90038977807117 0.16666666666667 30.974 > 6 68 P 0.85752855625576 0.90038977807117 0.16666666666667 30.974 > 6 69 P 0.35752855625576 0.90038977807117 0.50000000000000 30.974 > 6 70 P 0.85752855625576 0.90038977807117 0.50000000000000 30.974 > 6 71 P 0.35752855625576 0.90038977807117 0.83333333333333 30.974 > 6 72 P 0.85752855625576 0.90038977807117 0.83333333333333 30.974 > 6 *73 K 0.38039302520005 0.17691879830461 0.16666666666667 39.098 > 7 74 K 0.88039302520005 0.17691879830461 0.16666666666667 39.098 > 7 75 K 0.38039302520005 0.17691879830461 0.50000000000000 39.098 > 7 76 K 0.88039302520005 0.17691879830461 0.50000000000000 39.098 > 7 77 K 0.38039302520005 0.17691879830461 0.83333333333333 39.098 > 7 78 K 0.88039302520005 0.17691879830461 0.83333333333333 39.098 > 7 79 K 0.36960697479995 0.32308120169539 0.00000000000000 39.098 > 8 80 K 0.86960697479995 0.32308120169539 0.00000000000000 39.098 > 8 81 K 0.36960697479995 0.32308120169539 0.33333333333333 39.098 > 8 82 K 0.86960697479995 0.32308120169539 0.33333333333333 39.098 > 8 83 K 0.36960697479995 0.32308120169539 0.66666666666667 39.098 > 8 84 K 0.86960697479995 0.32308120169539 0.66666666666667 39.098 > 8 85 K 0.13039302520005 0.32308120169539 0.16666666666667 39.098 > 9 86 K 0.63039302520005 0.32308120169539 0.16666666666667 39.098 > 9 87 K 0.13039302520005 0.32308120169539 0.50000000000000 39.098 > 9 88 K 0.63039302520005 0.32308120169539 0.50000000000000 39.098 > 9 89 K 0.13039302520005 0.32308120169539 0.83333333333333 39.098 > 9 90 K 0.63039302520005 0.32308120169539 0.83333333333333 39.098 > 9 91 K 0.11960697479995 0.17691879830461 0.00000000000000 39.098 > 10 92 K 0.61960697479995 0.17691879830461 0.00000000000000 39.098 > 10 93 K 0.11960697479995 0.17691879830461 0.33333333333333 39.098 > 10 94 K 0.61960697479995 0.17691879830461 0.33333333333333 39.098 > 10 95 K 0.11960697479995 0.17691879830461 0.66666666666667 39.098 > 10 96 K 0.61960697479995 0.17691879830461 0.66666666666667 39.098 > 10 97 K 0.13039302520005 0.67691879830461 0.00000000000000 39.098 > 7 98 K 0.63039302520005 0.67691879830461 0.00000000000000 39.098 > 7 99 K 0.13039302520005 0.67691879830461 0.33333333333333 39.098 > 7 100 K 0.63039302520005 0.67691879830461 0.33333333333333 39.098 > 7 101 K 0.13039302520005 0.67691879830461 0.66666666666667 39.098 > 7 102 K 0.63039302520005 0.67691879830461 0.66666666666667 39.098 > 7 103 K 0.11960697479995 0.82308120169539 0.16666666666667 39.098 > 8 104 K 0.61960697479995 0.82308120169539 0.16666666666667 39.098 > 8 105 K 0.11960697479995 0.82308120169539 0.50000000000000 39.098 > 8 106 K 0.61960697479995 0.82308120169539 0.50000000000000 39.098 > 8 107 K 0.11960697479995 0.82308120169539 0.83333333333333 39.098 > 8 108 K 0.61960697479995 0.82308120169539 0.83333333333333 39.098 > 8 109 K 0.38039302520005 0.82308120169539 0.00000000000000 39.098 > 9 110 K 0.88039302520005 0.82308120169539 0.00000000000000 39.098 > 9 111 K 0.38039302520005 0.82308120169539 0.33333333333333 39.098 > 9 112 K 0.88039302520005 0.82308120169539 0.33333333333333 39.098 > 9 113 K 0.38039302520005 0.82308120169539 0.66666666666667 39.098 > 9 114 K 0.88039302520005 0.82308120169539 0.66666666666667 39.098 > 9 115 K 0.36960697479995 0.67691879830461 0.16666666666667 39.098 > 10 116 K 0.86960697479995 0.67691879830461 0.16666666666667 39.098 > 10 117 K 0.36960697479995 0.67691879830461 0.50000000000000 39.098 > 10 118 K 0.86960697479995 0.67691879830461 0.50000000000000 39.098 > 10 119 K 0.36960697479995 0.67691879830461 0.83333333333333 39.098 > 10 120 K 0.86960697479995 0.67691879830461 0.83333333333333 39.098 > 10 *121 In 0.25000000000000 0.00000000000000 0.25000000000000 114.818 > 11 122 In 0.75000000000000 0.00000000000000 0.25000000000000 114.818 > 11 123 In 0.25000000000000 0.00000000000000 0.58333333333333 114.818 > 11 124 In 0.75000000000000 0.00000000000000 0.58333333333333 114.818 > 11 125 In 0.25000000000000 0.00000000000000 0.91666666666667 114.818 > 11 126 In 0.75000000000000 0.00000000000000 0.91666666666667 114.818 > 11 127 In 0.25000000000000 0.00000000000000 0.08333333333333 114.818 > 12 128 In 0.75000000000000 0.00000000000000 0.08333333333333 114.818 > 12 129 In 0.25000000000000 0.00000000000000 0.41666666666667 114.818 > 12 130 In 0.75000000000000 0.00000000000000 0.41666666666667 114.818 > 12 131 In 0.25000000000000 0.00000000000000 0.75000000000000 114.818 > 12 132 In 0.75000000000000 0.00000000000000 0.75000000000000 114.818 > 12 133 In 0.00000000000000 0.50000000000000 0.08333333333333 114.818 > 11 134 In 0.50000000000000 0.50000000000000 0.08333333333333 114.818 > 11 135 In 0.00000000000000 0.50000000000000 0.41666666666667 114.818 > 11 136 In 0.50000000000000 0.50000000000000 0.41666666666667 114.818 > 11 137 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 11 138 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 11 139 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 12 140 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 12 141 In 0.00000000000000 0.50000000000000 0.58333333333333 114.818 > 12 142 In 0.50000000000000 0.50000000000000 0.58333333333333 114.818 > 12 143 In 0.00000000000000 0.50000000000000 0.91666666666667 114.818 > 12 144 In 0.50000000000000 0.50000000000000 0.91666666666667 114.818 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5270142 0.0000000 0.0000000 0.0000000 5.9100914 0.0000000 0.0000000 0.0000000 8.6796112 -------------------------- Born effective charges -------------------------- 1 Na 1.3613019 0.0000000 0.0000000 0.0000000 0.2631808 0.0000000 0.0000000 0.0000000 0.8773379 2 Na 1.3613019 0.0000000 0.0000000 0.0000000 0.2631808 0.0000000 0.0000000 0.0000000 0.8773379 3 P -2.5176281 -0.6730017 0.0000000 -0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 4 P -2.5176281 -0.6730017 0.0000000 -0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 5 P -2.5176281 0.6730017 0.0000000 0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 6 P -2.5176281 0.6730017 0.0000000 0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 7 K 1.0510553 0.2586658 0.0000000 0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 8 K 1.0510553 0.2586658 0.0000000 0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 9 K 1.0510553 -0.2586658 0.0000000 -0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 10 K 1.0510553 -0.2586658 0.0000000 -0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 11 In 1.5718438 0.0000000 0.0000000 0.0000000 1.0770823 0.0000000 0.0000000 0.0000000 3.5376956 12 In 1.5718438 0.0000000 0.0000000 0.0000000 1.0770823 0.0000000 0.0000000 0.0000000 3.5376956 ---------------------------------------------------------------------------- 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: 9108/9108 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.566 Solver_block: 200 / 240 - Time: 1.542 Solver_block: 240 / 240 - Time: 0.686 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.817 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 9108/9108 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:57:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:57:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.296115290000000 7.445125464999999 3.292154969999999 b 3.296115290000000 -7.445125464999999 3.292154969999999 c 3.296115290000000 7.445125464999999 -3.292154969999999 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 3 P 0.90038977807117 0.28494288748848 0.18533266555965 30.974 4 P 0.09961022192883 0.71505711251152 0.81466733444035 30.974 5 P 0.59961022192883 0.78494288748848 0.38455310941732 30.974 6 P 0.40038977807117 0.21505711251152 0.61544689058268 30.974 7 K 0.67691879830461 0.26078605040011 0.93770484870472 39.098 8 K 0.32308120169539 0.73921394959989 0.06229515129528 39.098 9 K 0.82308120169539 0.76078605040011 0.58386725209550 39.098 10 K 0.17691879830461 0.23921394959989 0.41613274790450 39.098 11 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 12 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.184461160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.890250929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.752929819999999 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.08333333333333 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.08333333333333 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.41666666666667 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.41666666666667 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 7 8 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 7 9 Na 0.00000000000000 0.00000000000000 0.58333333333333 22.990 > 7 10 Na 0.50000000000000 0.00000000000000 0.58333333333333 22.990 > 7 11 Na 0.00000000000000 0.00000000000000 0.91666666666667 22.990 > 7 12 Na 0.50000000000000 0.00000000000000 0.91666666666667 22.990 > 7 13 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 14 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 15 Na 0.25000000000000 0.50000000000000 0.58333333333333 22.990 > 1 16 Na 0.75000000000000 0.50000000000000 0.58333333333333 22.990 > 1 17 Na 0.25000000000000 0.50000000000000 0.91666666666667 22.990 > 1 18 Na 0.75000000000000 0.50000000000000 0.91666666666667 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.08333333333333 22.990 > 7 20 Na 0.75000000000000 0.50000000000000 0.08333333333333 22.990 > 7 21 Na 0.25000000000000 0.50000000000000 0.41666666666667 22.990 > 7 22 Na 0.75000000000000 0.50000000000000 0.41666666666667 22.990 > 7 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 7 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 7 25 P 0.39247144374424 0.40038977807117 0.16666666666667 30.974 > 25 26 P 0.89247144374424 0.40038977807117 0.16666666666667 30.974 > 25 27 P 0.39247144374424 0.40038977807117 0.50000000000000 30.974 > 25 28 P 0.89247144374424 0.40038977807117 0.50000000000000 30.974 > 25 29 P 0.39247144374424 0.40038977807117 0.83333333333333 30.974 > 25 30 P 0.89247144374424 0.40038977807117 0.83333333333333 30.974 > 25 31 P 0.35752855625576 0.09961022192883 0.00000000000000 30.974 > 31 32 P 0.85752855625576 0.09961022192883 0.00000000000000 30.974 > 31 33 P 0.35752855625576 0.09961022192883 0.33333333333333 30.974 > 31 34 P 0.85752855625576 0.09961022192883 0.33333333333333 30.974 > 31 35 P 0.35752855625576 0.09961022192883 0.66666666666667 30.974 > 31 36 P 0.85752855625576 0.09961022192883 0.66666666666667 30.974 > 31 37 P 0.14247144374424 0.09961022192883 0.16666666666667 30.974 > 37 38 P 0.64247144374424 0.09961022192883 0.16666666666667 30.974 > 37 39 P 0.14247144374424 0.09961022192883 0.50000000000000 30.974 > 37 40 P 0.64247144374424 0.09961022192883 0.50000000000000 30.974 > 37 41 P 0.14247144374424 0.09961022192883 0.83333333333333 30.974 > 37 42 P 0.64247144374424 0.09961022192883 0.83333333333333 30.974 > 37 43 P 0.10752855625576 0.40038977807117 0.00000000000000 30.974 > 43 44 P 0.60752855625576 0.40038977807117 0.00000000000000 30.974 > 43 45 P 0.10752855625576 0.40038977807117 0.33333333333333 30.974 > 43 46 P 0.60752855625576 0.40038977807117 0.33333333333333 30.974 > 43 47 P 0.10752855625576 0.40038977807117 0.66666666666667 30.974 > 43 48 P 0.60752855625576 0.40038977807117 0.66666666666667 30.974 > 43 49 P 0.14247144374424 0.90038977807117 0.00000000000000 30.974 > 25 50 P 0.64247144374424 0.90038977807117 0.00000000000000 30.974 > 25 51 P 0.14247144374424 0.90038977807117 0.33333333333333 30.974 > 25 52 P 0.64247144374424 0.90038977807117 0.33333333333333 30.974 > 25 53 P 0.14247144374424 0.90038977807117 0.66666666666667 30.974 > 25 54 P 0.64247144374424 0.90038977807117 0.66666666666667 30.974 > 25 55 P 0.10752855625576 0.59961022192883 0.16666666666667 30.974 > 31 56 P 0.60752855625576 0.59961022192883 0.16666666666667 30.974 > 31 57 P 0.10752855625576 0.59961022192883 0.50000000000000 30.974 > 31 58 P 0.60752855625576 0.59961022192883 0.50000000000000 30.974 > 31 59 P 0.10752855625576 0.59961022192883 0.83333333333333 30.974 > 31 60 P 0.60752855625576 0.59961022192883 0.83333333333333 30.974 > 31 61 P 0.39247144374424 0.59961022192883 0.00000000000000 30.974 > 37 62 P 0.89247144374424 0.59961022192883 0.00000000000000 30.974 > 37 63 P 0.39247144374424 0.59961022192883 0.33333333333333 30.974 > 37 64 P 0.89247144374424 0.59961022192883 0.33333333333333 30.974 > 37 65 P 0.39247144374424 0.59961022192883 0.66666666666667 30.974 > 37 66 P 0.89247144374424 0.59961022192883 0.66666666666667 30.974 > 37 67 P 0.35752855625576 0.90038977807117 0.16666666666667 30.974 > 43 68 P 0.85752855625576 0.90038977807117 0.16666666666667 30.974 > 43 69 P 0.35752855625576 0.90038977807117 0.50000000000000 30.974 > 43 70 P 0.85752855625576 0.90038977807117 0.50000000000000 30.974 > 43 71 P 0.35752855625576 0.90038977807117 0.83333333333333 30.974 > 43 72 P 0.85752855625576 0.90038977807117 0.83333333333333 30.974 > 43 73 K 0.38039302520005 0.17691879830461 0.16666666666667 39.098 > 73 74 K 0.88039302520005 0.17691879830461 0.16666666666667 39.098 > 73 75 K 0.38039302520005 0.17691879830461 0.50000000000000 39.098 > 73 76 K 0.88039302520005 0.17691879830461 0.50000000000000 39.098 > 73 77 K 0.38039302520005 0.17691879830461 0.83333333333333 39.098 > 73 78 K 0.88039302520005 0.17691879830461 0.83333333333333 39.098 > 73 79 K 0.36960697479995 0.32308120169539 0.00000000000000 39.098 > 79 80 K 0.86960697479995 0.32308120169539 0.00000000000000 39.098 > 79 81 K 0.36960697479995 0.32308120169539 0.33333333333333 39.098 > 79 82 K 0.86960697479995 0.32308120169539 0.33333333333333 39.098 > 79 83 K 0.36960697479995 0.32308120169539 0.66666666666667 39.098 > 79 84 K 0.86960697479995 0.32308120169539 0.66666666666667 39.098 > 79 85 K 0.13039302520005 0.32308120169539 0.16666666666667 39.098 > 85 86 K 0.63039302520005 0.32308120169539 0.16666666666667 39.098 > 85 87 K 0.13039302520005 0.32308120169539 0.50000000000000 39.098 > 85 88 K 0.63039302520005 0.32308120169539 0.50000000000000 39.098 > 85 89 K 0.13039302520005 0.32308120169539 0.83333333333333 39.098 > 85 90 K 0.63039302520005 0.32308120169539 0.83333333333333 39.098 > 85 91 K 0.11960697479995 0.17691879830461 0.00000000000000 39.098 > 91 92 K 0.61960697479995 0.17691879830461 0.00000000000000 39.098 > 91 93 K 0.11960697479995 0.17691879830461 0.33333333333333 39.098 > 91 94 K 0.61960697479995 0.17691879830461 0.33333333333333 39.098 > 91 95 K 0.11960697479995 0.17691879830461 0.66666666666667 39.098 > 91 96 K 0.61960697479995 0.17691879830461 0.66666666666667 39.098 > 91 97 K 0.13039302520005 0.67691879830461 0.00000000000000 39.098 > 73 98 K 0.63039302520005 0.67691879830461 0.00000000000000 39.098 > 73 99 K 0.13039302520005 0.67691879830461 0.33333333333333 39.098 > 73 100 K 0.63039302520005 0.67691879830461 0.33333333333333 39.098 > 73 101 K 0.13039302520005 0.67691879830461 0.66666666666667 39.098 > 73 102 K 0.63039302520005 0.67691879830461 0.66666666666667 39.098 > 73 103 K 0.11960697479995 0.82308120169539 0.16666666666667 39.098 > 79 104 K 0.61960697479995 0.82308120169539 0.16666666666667 39.098 > 79 105 K 0.11960697479995 0.82308120169539 0.50000000000000 39.098 > 79 106 K 0.61960697479995 0.82308120169539 0.50000000000000 39.098 > 79 107 K 0.11960697479995 0.82308120169539 0.83333333333333 39.098 > 79 108 K 0.61960697479995 0.82308120169539 0.83333333333333 39.098 > 79 109 K 0.38039302520005 0.82308120169539 0.00000000000000 39.098 > 85 110 K 0.88039302520005 0.82308120169539 0.00000000000000 39.098 > 85 111 K 0.38039302520005 0.82308120169539 0.33333333333333 39.098 > 85 112 K 0.88039302520005 0.82308120169539 0.33333333333333 39.098 > 85 113 K 0.38039302520005 0.82308120169539 0.66666666666667 39.098 > 85 114 K 0.88039302520005 0.82308120169539 0.66666666666667 39.098 > 85 115 K 0.36960697479995 0.67691879830461 0.16666666666667 39.098 > 91 116 K 0.86960697479995 0.67691879830461 0.16666666666667 39.098 > 91 117 K 0.36960697479995 0.67691879830461 0.50000000000000 39.098 > 91 118 K 0.86960697479995 0.67691879830461 0.50000000000000 39.098 > 91 119 K 0.36960697479995 0.67691879830461 0.83333333333333 39.098 > 91 120 K 0.86960697479995 0.67691879830461 0.83333333333333 39.098 > 91 121 In 0.25000000000000 0.00000000000000 0.25000000000000 114.818 > 121 122 In 0.75000000000000 0.00000000000000 0.25000000000000 114.818 > 121 123 In 0.25000000000000 0.00000000000000 0.58333333333333 114.818 > 121 124 In 0.75000000000000 0.00000000000000 0.58333333333333 114.818 > 121 125 In 0.25000000000000 0.00000000000000 0.91666666666667 114.818 > 121 126 In 0.75000000000000 0.00000000000000 0.91666666666667 114.818 > 121 127 In 0.25000000000000 0.00000000000000 0.08333333333333 114.818 > 127 128 In 0.75000000000000 0.00000000000000 0.08333333333333 114.818 > 127 129 In 0.25000000000000 0.00000000000000 0.41666666666667 114.818 > 127 130 In 0.75000000000000 0.00000000000000 0.41666666666667 114.818 > 127 131 In 0.25000000000000 0.00000000000000 0.75000000000000 114.818 > 127 132 In 0.75000000000000 0.00000000000000 0.75000000000000 114.818 > 127 133 In 0.00000000000000 0.50000000000000 0.08333333333333 114.818 > 121 134 In 0.50000000000000 0.50000000000000 0.08333333333333 114.818 > 121 135 In 0.00000000000000 0.50000000000000 0.41666666666667 114.818 > 121 136 In 0.50000000000000 0.50000000000000 0.41666666666667 114.818 > 121 137 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 121 138 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 121 139 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 127 140 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 127 141 In 0.00000000000000 0.50000000000000 0.58333333333333 114.818 > 127 142 In 0.50000000000000 0.50000000000000 0.58333333333333 114.818 > 127 143 In 0.00000000000000 0.50000000000000 0.91666666666667 114.818 > 127 144 In 0.50000000000000 0.50000000000000 0.91666666666667 114.818 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.5270142 0.0000000 0.0000000 0.0000000 5.9100914 0.0000000 0.0000000 0.0000000 8.6796112 -------------------------- Born effective charges -------------------------- 1 Na 1.3613019 0.0000000 0.0000000 0.0000000 0.2631808 0.0000000 0.0000000 0.0000000 0.8773379 2 Na 1.3613019 0.0000000 0.0000000 0.0000000 0.2631808 0.0000000 0.0000000 0.0000000 0.8773379 3 P -2.5176281 -0.6730017 0.0000000 -0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 4 P -2.5176281 -0.6730017 0.0000000 -0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 5 P -2.5176281 0.6730017 0.0000000 0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 6 P -2.5176281 0.6730017 0.0000000 0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 7 K 1.0510553 0.2586658 0.0000000 0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 8 K 1.0510553 0.2586658 0.0000000 0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 9 K 1.0510553 -0.2586658 0.0000000 -0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 10 K 1.0510553 -0.2586658 0.0000000 -0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 11 In 1.5718438 0.0000000 0.0000000 0.0000000 1.0770823 0.0000000 0.0000000 0.0000000 3.5376956 12 In 1.5718438 0.0000000 0.0000000 0.0000000 1.0770823 0.0000000 0.0000000 0.0000000 3.5376956 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxz) -0.00000000 (yxz) -0.00000000 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:57:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:57:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.296115290000000 7.445125464999999 3.292154969999999 b 3.296115290000000 -7.445125464999999 3.292154969999999 c 3.296115290000000 7.445125464999999 -3.292154969999999 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 3 P 0.90038977807117 0.28494288748848 0.18533266555965 30.974 4 P 0.09961022192883 0.71505711251152 0.81466733444035 30.974 5 P 0.59961022192883 0.78494288748848 0.38455310941732 30.974 6 P 0.40038977807117 0.21505711251152 0.61544689058268 30.974 7 K 0.67691879830461 0.26078605040011 0.93770484870472 39.098 8 K 0.32308120169539 0.73921394959989 0.06229515129528 39.098 9 K 0.82308120169539 0.76078605040011 0.58386725209550 39.098 10 K 0.17691879830461 0.23921394959989 0.41613274790450 39.098 11 In 0.75000000000000 0.25000000000000 0.50000000000000 114.818 12 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.184461160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.890250929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.752929819999999 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.08333333333333 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.08333333333333 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.41666666666667 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.41666666666667 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 7 8 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 7 9 Na 0.00000000000000 0.00000000000000 0.58333333333333 22.990 > 7 10 Na 0.50000000000000 0.00000000000000 0.58333333333333 22.990 > 7 11 Na 0.00000000000000 0.00000000000000 0.91666666666667 22.990 > 7 12 Na 0.50000000000000 0.00000000000000 0.91666666666667 22.990 > 7 13 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 14 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 15 Na 0.25000000000000 0.50000000000000 0.58333333333333 22.990 > 1 16 Na 0.75000000000000 0.50000000000000 0.58333333333333 22.990 > 1 17 Na 0.25000000000000 0.50000000000000 0.91666666666667 22.990 > 1 18 Na 0.75000000000000 0.50000000000000 0.91666666666667 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.08333333333333 22.990 > 7 20 Na 0.75000000000000 0.50000000000000 0.08333333333333 22.990 > 7 21 Na 0.25000000000000 0.50000000000000 0.41666666666667 22.990 > 7 22 Na 0.75000000000000 0.50000000000000 0.41666666666667 22.990 > 7 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 7 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 7 25 P 0.39247144374424 0.40038977807117 0.16666666666667 30.974 > 25 26 P 0.89247144374424 0.40038977807117 0.16666666666667 30.974 > 25 27 P 0.39247144374424 0.40038977807117 0.50000000000000 30.974 > 25 28 P 0.89247144374424 0.40038977807117 0.50000000000000 30.974 > 25 29 P 0.39247144374424 0.40038977807117 0.83333333333333 30.974 > 25 30 P 0.89247144374424 0.40038977807117 0.83333333333333 30.974 > 25 31 P 0.35752855625576 0.09961022192883 0.00000000000000 30.974 > 31 32 P 0.85752855625576 0.09961022192883 0.00000000000000 30.974 > 31 33 P 0.35752855625576 0.09961022192883 0.33333333333333 30.974 > 31 34 P 0.85752855625576 0.09961022192883 0.33333333333333 30.974 > 31 35 P 0.35752855625576 0.09961022192883 0.66666666666667 30.974 > 31 36 P 0.85752855625576 0.09961022192883 0.66666666666667 30.974 > 31 37 P 0.14247144374424 0.09961022192883 0.16666666666667 30.974 > 37 38 P 0.64247144374424 0.09961022192883 0.16666666666667 30.974 > 37 39 P 0.14247144374424 0.09961022192883 0.50000000000000 30.974 > 37 40 P 0.64247144374424 0.09961022192883 0.50000000000000 30.974 > 37 41 P 0.14247144374424 0.09961022192883 0.83333333333333 30.974 > 37 42 P 0.64247144374424 0.09961022192883 0.83333333333333 30.974 > 37 43 P 0.10752855625576 0.40038977807117 0.00000000000000 30.974 > 43 44 P 0.60752855625576 0.40038977807117 0.00000000000000 30.974 > 43 45 P 0.10752855625576 0.40038977807117 0.33333333333333 30.974 > 43 46 P 0.60752855625576 0.40038977807117 0.33333333333333 30.974 > 43 47 P 0.10752855625576 0.40038977807117 0.66666666666667 30.974 > 43 48 P 0.60752855625576 0.40038977807117 0.66666666666667 30.974 > 43 49 P 0.14247144374424 0.90038977807117 0.00000000000000 30.974 > 25 50 P 0.64247144374424 0.90038977807117 0.00000000000000 30.974 > 25 51 P 0.14247144374424 0.90038977807117 0.33333333333333 30.974 > 25 52 P 0.64247144374424 0.90038977807117 0.33333333333333 30.974 > 25 53 P 0.14247144374424 0.90038977807117 0.66666666666667 30.974 > 25 54 P 0.64247144374424 0.90038977807117 0.66666666666667 30.974 > 25 55 P 0.10752855625576 0.59961022192883 0.16666666666667 30.974 > 31 56 P 0.60752855625576 0.59961022192883 0.16666666666667 30.974 > 31 57 P 0.10752855625576 0.59961022192883 0.50000000000000 30.974 > 31 58 P 0.60752855625576 0.59961022192883 0.50000000000000 30.974 > 31 59 P 0.10752855625576 0.59961022192883 0.83333333333333 30.974 > 31 60 P 0.60752855625576 0.59961022192883 0.83333333333333 30.974 > 31 61 P 0.39247144374424 0.59961022192883 0.00000000000000 30.974 > 37 62 P 0.89247144374424 0.59961022192883 0.00000000000000 30.974 > 37 63 P 0.39247144374424 0.59961022192883 0.33333333333333 30.974 > 37 64 P 0.89247144374424 0.59961022192883 0.33333333333333 30.974 > 37 65 P 0.39247144374424 0.59961022192883 0.66666666666667 30.974 > 37 66 P 0.89247144374424 0.59961022192883 0.66666666666667 30.974 > 37 67 P 0.35752855625576 0.90038977807117 0.16666666666667 30.974 > 43 68 P 0.85752855625576 0.90038977807117 0.16666666666667 30.974 > 43 69 P 0.35752855625576 0.90038977807117 0.50000000000000 30.974 > 43 70 P 0.85752855625576 0.90038977807117 0.50000000000000 30.974 > 43 71 P 0.35752855625576 0.90038977807117 0.83333333333333 30.974 > 43 72 P 0.85752855625576 0.90038977807117 0.83333333333333 30.974 > 43 73 K 0.38039302520005 0.17691879830461 0.16666666666667 39.098 > 73 74 K 0.88039302520005 0.17691879830461 0.16666666666667 39.098 > 73 75 K 0.38039302520005 0.17691879830461 0.50000000000000 39.098 > 73 76 K 0.88039302520005 0.17691879830461 0.50000000000000 39.098 > 73 77 K 0.38039302520005 0.17691879830461 0.83333333333333 39.098 > 73 78 K 0.88039302520005 0.17691879830461 0.83333333333333 39.098 > 73 79 K 0.36960697479995 0.32308120169539 0.00000000000000 39.098 > 79 80 K 0.86960697479995 0.32308120169539 0.00000000000000 39.098 > 79 81 K 0.36960697479995 0.32308120169539 0.33333333333333 39.098 > 79 82 K 0.86960697479995 0.32308120169539 0.33333333333333 39.098 > 79 83 K 0.36960697479995 0.32308120169539 0.66666666666667 39.098 > 79 84 K 0.86960697479995 0.32308120169539 0.66666666666667 39.098 > 79 85 K 0.13039302520005 0.32308120169539 0.16666666666667 39.098 > 85 86 K 0.63039302520005 0.32308120169539 0.16666666666667 39.098 > 85 87 K 0.13039302520005 0.32308120169539 0.50000000000000 39.098 > 85 88 K 0.63039302520005 0.32308120169539 0.50000000000000 39.098 > 85 89 K 0.13039302520005 0.32308120169539 0.83333333333333 39.098 > 85 90 K 0.63039302520005 0.32308120169539 0.83333333333333 39.098 > 85 91 K 0.11960697479995 0.17691879830461 0.00000000000000 39.098 > 91 92 K 0.61960697479995 0.17691879830461 0.00000000000000 39.098 > 91 93 K 0.11960697479995 0.17691879830461 0.33333333333333 39.098 > 91 94 K 0.61960697479995 0.17691879830461 0.33333333333333 39.098 > 91 95 K 0.11960697479995 0.17691879830461 0.66666666666667 39.098 > 91 96 K 0.61960697479995 0.17691879830461 0.66666666666667 39.098 > 91 97 K 0.13039302520005 0.67691879830461 0.00000000000000 39.098 > 73 98 K 0.63039302520005 0.67691879830461 0.00000000000000 39.098 > 73 99 K 0.13039302520005 0.67691879830461 0.33333333333333 39.098 > 73 100 K 0.63039302520005 0.67691879830461 0.33333333333333 39.098 > 73 101 K 0.13039302520005 0.67691879830461 0.66666666666667 39.098 > 73 102 K 0.63039302520005 0.67691879830461 0.66666666666667 39.098 > 73 103 K 0.11960697479995 0.82308120169539 0.16666666666667 39.098 > 79 104 K 0.61960697479995 0.82308120169539 0.16666666666667 39.098 > 79 105 K 0.11960697479995 0.82308120169539 0.50000000000000 39.098 > 79 106 K 0.61960697479995 0.82308120169539 0.50000000000000 39.098 > 79 107 K 0.11960697479995 0.82308120169539 0.83333333333333 39.098 > 79 108 K 0.61960697479995 0.82308120169539 0.83333333333333 39.098 > 79 109 K 0.38039302520005 0.82308120169539 0.00000000000000 39.098 > 85 110 K 0.88039302520005 0.82308120169539 0.00000000000000 39.098 > 85 111 K 0.38039302520005 0.82308120169539 0.33333333333333 39.098 > 85 112 K 0.88039302520005 0.82308120169539 0.33333333333333 39.098 > 85 113 K 0.38039302520005 0.82308120169539 0.66666666666667 39.098 > 85 114 K 0.88039302520005 0.82308120169539 0.66666666666667 39.098 > 85 115 K 0.36960697479995 0.67691879830461 0.16666666666667 39.098 > 91 116 K 0.86960697479995 0.67691879830461 0.16666666666667 39.098 > 91 117 K 0.36960697479995 0.67691879830461 0.50000000000000 39.098 > 91 118 K 0.86960697479995 0.67691879830461 0.50000000000000 39.098 > 91 119 K 0.36960697479995 0.67691879830461 0.83333333333333 39.098 > 91 120 K 0.86960697479995 0.67691879830461 0.83333333333333 39.098 > 91 121 In 0.25000000000000 0.00000000000000 0.25000000000000 114.818 > 121 122 In 0.75000000000000 0.00000000000000 0.25000000000000 114.818 > 121 123 In 0.25000000000000 0.00000000000000 0.58333333333333 114.818 > 121 124 In 0.75000000000000 0.00000000000000 0.58333333333333 114.818 > 121 125 In 0.25000000000000 0.00000000000000 0.91666666666667 114.818 > 121 126 In 0.75000000000000 0.00000000000000 0.91666666666667 114.818 > 121 127 In 0.25000000000000 0.00000000000000 0.08333333333333 114.818 > 127 128 In 0.75000000000000 0.00000000000000 0.08333333333333 114.818 > 127 129 In 0.25000000000000 0.00000000000000 0.41666666666667 114.818 > 127 130 In 0.75000000000000 0.00000000000000 0.41666666666667 114.818 > 127 131 In 0.25000000000000 0.00000000000000 0.75000000000000 114.818 > 127 132 In 0.75000000000000 0.00000000000000 0.75000000000000 114.818 > 127 133 In 0.00000000000000 0.50000000000000 0.08333333333333 114.818 > 121 134 In 0.50000000000000 0.50000000000000 0.08333333333333 114.818 > 121 135 In 0.00000000000000 0.50000000000000 0.41666666666667 114.818 > 121 136 In 0.50000000000000 0.50000000000000 0.41666666666667 114.818 > 121 137 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 121 138 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 121 139 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 127 140 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 127 141 In 0.00000000000000 0.50000000000000 0.58333333333333 114.818 > 127 142 In 0.50000000000000 0.50000000000000 0.58333333333333 114.818 > 127 143 In 0.00000000000000 0.50000000000000 0.91666666666667 114.818 > 127 144 In 0.50000000000000 0.50000000000000 0.91666666666667 114.818 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.5270142 0.0000000 0.0000000 0.0000000 5.9100914 0.0000000 0.0000000 0.0000000 8.6796112 -------------------------- Born effective charges -------------------------- 1 Na 1.3613019 0.0000000 0.0000000 0.0000000 0.2631808 0.0000000 0.0000000 0.0000000 0.8773379 2 Na 1.3613019 0.0000000 0.0000000 0.0000000 0.2631808 0.0000000 0.0000000 0.0000000 0.8773379 3 P -2.5176281 -0.6730017 0.0000000 -0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 4 P -2.5176281 -0.6730017 0.0000000 -0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 5 P -2.5176281 0.6730017 0.0000000 0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 6 P -2.5176281 0.6730017 0.0000000 0.4911404 -2.0482773 0.0000000 0.0000000 0.0000000 -3.3345325 7 K 1.0510553 0.2586658 0.0000000 0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 8 K 1.0510553 0.2586658 0.0000000 0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 9 K 1.0510553 -0.2586658 0.0000000 -0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 10 K 1.0510553 -0.2586658 0.0000000 -0.0734437 1.3781457 0.0000000 0.0000000 0.0000000 1.1270157 11 In 1.5718438 0.0000000 0.0000000 0.0000000 1.0770823 0.0000000 0.0000000 0.0000000 3.5376956 12 In 1.5718438 0.0000000 0.0000000 0.0000000 1.0770823 0.0000000 0.0000000 0.0000000 3.5376956 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxz) -0.00000000 (yxz) -0.00000000 (yzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 8 48 ] Grid generation matrix: [ 0 8 8 ] [ 3 0 3 ] [ 8 8 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 293, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/82) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.112 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.716 ( 0.000 0.000 0.000) 0.000 6.205 ( 0.000 0.000 0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.549 ( 0.000 0.000 0.000) 0.000 6.593 ( 0.000 0.000 0.000) 0.000 6.918 ( 0.000 0.000 0.000) 0.000 6.944 ( 0.000 0.000 0.000) 0.000 7.233 ( 0.000 0.000 0.000) 0.000 7.249 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.853 ( 0.000 0.000 0.000) 0.000 7.905 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/82) ======================= q-point: (-0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 17.747 0.000 -16.530) 24.253 0.678 ( 16.687 0.000 -17.761) 24.370 1.093 ( 23.645 0.000 -29.889) 38.111 2.137 ( -2.178 -0.000 0.341) 2.204 2.250 ( 0.967 -0.000 4.352) 4.458 2.319 ( 0.272 0.000 -0.016) 0.273 2.466 ( -5.684 0.000 -4.323) 7.142 2.528 ( 4.590 0.000 1.229) 4.751 2.533 ( 0.612 -0.000 6.491) 6.519 2.713 ( 1.648 0.000 -1.210) 2.045 2.750 ( -5.243 0.000 -3.309) 6.200 2.907 ( 3.535 0.000 1.125) 3.709 2.973 ( -4.608 0.000 -2.519) 5.251 3.343 ( -5.220 -0.000 2.964) 6.002 3.446 ( -1.166 -0.000 0.665) 1.342 3.826 ( 0.818 -0.000 1.821) 1.996 3.910 ( -4.244 -0.000 2.317) 4.836 4.062 ( 2.952 0.000 -8.942) 9.416 4.118 ( 4.990 -0.000 3.148) 5.900 4.206 ( 1.753 0.000 0.309) 1.780 4.631 ( 0.865 -0.000 5.801) 5.865 5.084 ( 1.516 -0.000 1.355) 2.033 5.128 ( -4.078 0.000 -5.351) 6.728 5.263 ( 4.417 0.000 -4.380) 6.220 5.707 ( 0.173 -0.000 1.683) 1.692 6.210 ( -6.233 -0.000 6.819) 9.239 6.444 ( -2.855 0.000 -4.554) 5.375 6.534 ( 4.508 -0.000 9.514) 10.528 6.806 ( -7.068 -0.000 -1.002) 7.138 6.954 ( -1.613 0.000 -3.555) 3.904 7.216 ( -6.903 0.000 -12.118) 13.946 7.304 ( 0.080 0.000 -4.701) 4.702 7.627 ( -6.049 -0.000 1.985) 6.367 7.902 ( 5.378 -0.000 3.016) 6.166 7.907 ( 1.424 -0.000 1.557) 2.110 8.154 ( -0.454 -0.000 0.006) 0.454 ======================= Grid point 2 (3/82) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 19.356 0.000 -17.642) 26.190 1.289 ( 14.941 0.000 -14.501) 20.821 1.912 ( 9.032 0.000 -17.055) 19.299 2.069 ( -3.668 -0.000 0.522) 3.705 2.210 ( 5.261 -0.000 2.241) 5.718 2.335 ( 2.491 0.000 0.679) 2.582 2.422 ( 0.036 -0.000 4.922) 4.922 2.456 ( -4.784 0.000 -5.701) 7.443 2.610 ( 6.562 0.000 0.402) 6.574 2.680 ( -8.574 -0.000 -2.537) 8.941 2.732 ( 2.335 -0.000 4.006) 4.637 2.868 ( -7.301 -0.000 -1.249) 7.407 3.020 ( 6.138 0.000 -0.438) 6.153 3.171 ( -6.965 -0.000 2.298) 7.334 3.409 ( -2.491 -0.000 -0.313) 2.510 3.756 ( -3.979 -0.000 5.706) 6.957 3.810 ( 0.576 -0.000 1.330) 1.449 4.077 ( 0.659 -0.000 6.081) 6.117 4.241 ( 2.279 0.000 0.419) 2.318 4.259 ( 0.103 0.000 -5.413) 5.414 4.572 ( 3.514 -0.000 1.756) 3.929 5.058 ( 0.311 -0.000 4.282) 4.293 5.162 ( -4.840 0.000 -7.336) 8.789 5.442 ( 3.292 0.000 -2.535) 4.155 5.671 ( -0.026 -0.000 0.715) 0.715 6.014 ( 0.044 -0.000 1.526) 1.526 6.407 ( 4.877 -0.000 13.483) 14.338 6.458 ( 5.543 -0.000 5.313) 7.678 6.773 ( -6.245 0.000 -8.412) 10.476 7.004 ( -3.391 0.000 -4.679) 5.779 7.241 ( -10.929 0.000 -7.780) 13.416 7.329 ( -2.743 -0.000 -0.966) 2.908 7.516 ( -3.228 -0.000 -0.607) 3.284 7.885 ( 1.112 -0.000 3.507) 3.679 7.908 ( 4.396 -0.000 6.288) 7.673 8.104 ( -3.037 -0.000 2.287) 3.802 ======================= Grid point 3 (4/82) ======================= q-point: (-0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 10.222 0.000 -10.231) 14.462 1.891 ( 10.507 0.000 -10.822) 15.083 2.021 ( 0.761 0.000 -3.024) 3.118 2.049 ( 4.482 -0.000 4.044) 6.037 2.324 ( 2.697 0.000 -1.038) 2.890 2.366 ( -0.211 -0.000 1.522) 1.537 2.367 ( 2.078 -0.000 3.177) 3.796 2.493 ( -10.909 -0.000 1.843) 11.063 2.548 ( -4.134 0.000 -13.004) 13.645 2.687 ( 3.911 -0.000 5.797) 6.993 2.762 ( -7.360 0.000 -3.014) 7.954 2.791 ( 4.081 0.000 -5.064) 6.503 2.998 ( -5.725 -0.000 3.206) 6.561 3.110 ( 4.943 -0.000 4.001) 6.359 3.368 ( -1.656 -0.000 -0.218) 1.670 3.534 ( -3.375 -0.000 9.419) 10.005 3.820 ( 2.268 0.000 -0.421) 2.307 3.974 ( -1.910 -0.000 2.490) 3.138 4.261 ( 0.105 -0.000 1.811) 1.814 4.265 ( 0.120 0.000 -0.274) 0.299 4.692 ( 3.673 0.000 -3.503) 5.076 4.931 ( -3.063 -0.000 4.984) 5.850 5.244 ( -2.141 0.000 -8.458) 8.724 5.439 ( 0.708 -0.000 3.833) 3.898 5.729 ( 0.076 0.000 -7.244) 7.244 6.175 ( 7.264 -0.000 6.328) 9.634 6.232 ( 4.816 -0.000 1.877) 5.169 6.481 ( 8.748 -0.000 6.414) 10.847 6.848 ( -3.074 0.000 -6.968) 7.615 6.926 ( -9.067 -0.000 -0.726) 9.096 7.116 ( -14.061 0.000 -6.763) 15.603 7.331 ( 0.871 -0.000 2.425) 2.577 7.498 ( 0.028 0.000 -3.032) 3.032 7.819 ( -0.928 -0.000 3.612) 3.730 7.848 ( 2.843 -0.000 6.094) 6.724 7.955 ( -4.554 -0.000 4.963) 6.736 ======================= Grid point 4 (5/82) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( -0.237 0.000 -0.102) 0.258 1.973 ( 0.237 -0.000 0.102) 0.258 2.145 ( -8.467 -0.000 0.802) 8.505 2.145 ( 8.467 0.000 -0.802) 8.505 2.309 ( -3.501 0.000 -1.774) 3.925 2.309 ( 3.501 -0.000 1.774) 3.925 2.380 ( -4.121 0.000 -3.028) 5.114 2.380 ( 4.121 -0.000 3.028) 5.114 2.678 ( -3.105 0.000 -6.071) 6.819 2.678 ( 3.105 -0.000 6.071) 6.819 2.767 ( 4.207 0.000 -4.097) 5.873 2.767 ( -4.207 -0.000 4.097) 5.873 3.005 ( -1.451 0.000 -11.467) 11.559 3.005 ( 1.451 -0.000 11.467) 11.559 3.373 ( 0.848 0.000 -2.078) 2.245 3.373 ( -0.848 -0.000 2.078) 2.245 3.899 ( -3.298 -0.000 0.978) 3.440 3.899 ( 3.298 0.000 -0.978) 3.440 4.256 ( -1.920 0.000 -1.026) 2.177 4.256 ( 1.920 -0.000 1.026) 2.177 4.802 ( 3.117 0.000 -2.304) 3.876 4.802 ( -3.117 -0.000 2.304) 3.876 5.364 ( -1.462 0.000 -6.644) 6.803 5.364 ( 1.462 -0.000 6.644) 6.803 5.939 ( -1.525 0.000 -15.247) 15.323 5.939 ( 1.525 -0.000 15.247) 15.323 6.478 ( -1.035 0.000 -8.327) 8.391 6.478 ( 1.035 -0.000 8.327) 8.391 6.816 ( -1.228 -0.000 -0.394) 1.290 6.816 ( 1.228 0.000 0.394) 1.290 7.172 ( -0.487 0.000 -11.513) 11.523 7.172 ( 0.487 -0.000 11.513) 11.523 7.671 ( 5.635 0.000 -5.674) 7.996 7.671 ( -5.635 -0.000 5.674) 7.996 7.829 ( -1.928 -0.000 0.168) 1.935 7.829 ( 1.928 0.000 -0.168) 1.935 ======================= Grid point 9 (6/82) ======================= q-point: (-0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 0.000 -5.574 -17.180) 18.062 1.520 ( -0.000 -5.430 -16.962) 17.810 1.885 ( -0.000 4.970 2.871) 5.739 2.156 ( -0.000 3.501 -6.853) 7.696 2.188 ( 0.000 -5.476 5.363) 7.665 2.233 ( -0.000 5.550 2.847) 6.237 2.294 ( 0.000 -1.957 0.366) 1.991 2.406 ( 0.000 -4.677 -12.086) 12.959 2.546 ( -0.000 2.524 3.332) 4.180 2.763 ( 0.000 -1.810 -5.548) 5.836 2.849 ( 0.000 -4.071 1.226) 4.252 3.052 ( 0.000 -7.203 0.044) 7.203 3.080 ( -0.000 5.267 -0.295) 5.275 3.297 ( 0.000 -2.694 4.655) 5.378 3.586 ( 0.000 -6.116 -3.322) 6.960 3.760 ( -0.000 3.041 2.956) 4.241 3.798 ( 0.000 -0.670 7.573) 7.603 3.911 ( 0.000 -1.200 -1.211) 1.704 4.054 ( -0.000 9.002 1.271) 9.091 4.255 ( -0.000 3.289 8.894) 9.482 4.511 ( -0.000 -0.250 -13.673) 13.676 4.922 ( -0.000 3.719 4.565) 5.888 5.360 ( -0.000 3.250 -6.602) 7.358 5.423 ( -0.000 0.017 -3.538) 3.538 5.732 ( 0.000 -2.334 -1.700) 2.888 5.989 ( 0.000 -0.424 5.215) 5.232 5.993 ( 0.000 -0.540 11.553) 11.566 6.124 ( 0.000 -0.189 9.585) 9.587 7.037 ( 0.000 -1.229 -2.171) 2.494 7.060 ( -0.000 0.779 -1.958) 2.107 7.479 ( -0.000 4.614 -5.552) 7.220 7.526 ( -0.000 1.871 0.990) 2.117 7.689 ( -0.000 1.117 -4.348) 4.489 7.798 ( 0.000 -6.174 -4.614) 7.708 7.813 ( 0.000 -2.044 3.622) 4.159 8.143 ( -0.000 3.577 3.958) 5.335 ======================= Grid point 10 (7/82) ======================= q-point: (-0.48 -0.02 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 6.670 -0.428 -9.572) 11.674 1.662 ( 4.272 2.489 4.535) 6.709 1.942 ( -0.314 -2.551 -9.690) 10.025 2.006 ( -1.890 2.497 10.406) 10.867 2.139 ( 2.113 -3.492 3.118) 5.137 2.241 ( 0.261 2.754 -0.988) 2.937 2.330 ( 2.064 -1.721 0.945) 2.849 2.409 ( 1.570 2.770 2.530) 4.066 2.765 ( 3.302 -4.000 -7.772) 9.344 2.836 ( 2.157 1.622 3.610) 4.508 2.959 ( -1.972 -0.940 -6.438) 6.798 2.981 ( -2.957 0.104 4.555) 5.432 3.051 ( -1.121 -2.768 -9.048) 9.528 3.150 ( -5.781 3.959 3.334) 7.759 3.597 ( -3.693 -1.873 0.533) 4.175 3.647 ( -5.316 0.595 -3.671) 6.488 3.774 ( 1.447 -3.462 0.885) 3.855 3.898 ( 0.131 3.024 2.668) 4.034 4.100 ( 2.165 1.190 0.944) 2.645 4.136 ( 3.838 3.106 2.587) 5.574 4.718 ( 0.041 -3.956 -6.683) 7.767 4.775 ( 0.764 1.011 10.848) 10.922 5.393 ( -2.025 -1.082 4.769) 5.293 5.429 ( -2.097 1.743 -3.458) 4.404 5.839 ( 1.968 -0.387 -3.161) 3.744 5.843 ( 1.580 -0.123 1.820) 2.413 6.033 ( 5.295 -0.174 5.475) 7.619 6.038 ( 5.486 0.178 -5.701) 7.914 7.050 ( -0.990 -1.155 -0.764) 1.703 7.080 ( -0.457 1.302 0.557) 1.489 7.435 ( -4.541 -2.244 2.891) 5.832 7.496 ( -3.564 2.811 -0.112) 4.540 7.691 ( -3.883 -3.338 4.043) 6.524 7.759 ( -1.072 2.420 -4.319) 5.065 7.920 ( -1.329 -3.726 -7.360) 8.355 8.017 ( -3.123 4.094 5.838) 7.784 ======================= Grid point 11 (8/82) ======================= q-point: ( 0.40 -0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 7.902 4.833 9.275) 13.108 1.767 ( 5.566 5.826 13.221) 15.483 1.868 ( 5.934 -1.550 1.569) 6.331 2.083 ( 1.006 -4.985 -2.770) 5.791 2.122 ( 2.552 -2.492 4.275) 5.568 2.245 ( 1.949 -7.846 5.241) 9.634 2.360 ( 0.823 5.473 -6.720) 8.706 2.550 ( 2.415 -1.495 -8.818) 9.264 2.694 ( -5.276 0.131 4.173) 6.728 2.754 ( -1.533 2.722 9.735) 10.224 2.911 ( -4.465 1.734 0.745) 4.848 2.965 ( -2.993 1.025 -6.015) 6.796 3.016 ( 0.640 3.729 -1.352) 4.018 3.314 ( -3.420 4.423 -11.584) 12.863 3.450 ( -7.699 2.865 1.872) 8.425 3.673 ( -4.754 0.583 -8.596) 9.840 3.783 ( 0.540 -5.277 0.278) 5.312 3.868 ( 0.313 2.715 0.419) 2.765 4.099 ( 5.713 -1.624 3.113) 6.706 4.274 ( 3.741 -0.524 -4.906) 6.191 4.582 ( 4.037 -1.530 13.658) 14.324 4.792 ( 0.825 -6.948 -1.912) 7.253 5.228 ( -1.744 -2.151 7.812) 8.288 5.470 ( 0.298 1.446 -2.387) 2.807 5.732 ( -1.156 0.430 3.196) 3.425 6.031 ( 6.160 -0.219 2.310) 6.583 6.179 ( 4.446 0.943 -13.083) 13.850 6.310 ( 8.201 -0.336 -7.134) 10.875 6.956 ( -5.051 0.541 7.674) 9.203 7.027 ( -2.325 -0.712 1.001) 2.629 7.215 ( -8.923 -3.124 6.566) 11.510 7.383 ( -5.831 2.043 1.765) 6.426 7.628 ( 3.136 -4.444 -1.180) 5.565 7.759 ( -5.165 4.819 1.897) 7.314 7.880 ( -0.842 0.322 -1.081) 1.408 8.042 ( -3.028 0.321 -9.654) 10.123 ======================= Grid point 12 (9/82) ======================= q-point: ( 0.27 -0.02 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 10.491 5.088 8.222) 14.268 1.739 ( 10.851 4.479 6.039) 13.202 1.888 ( 2.912 -1.024 6.632) 7.315 2.023 ( -0.137 -1.923 6.533) 6.812 2.116 ( 1.792 -4.206 3.273) 5.623 2.145 ( 2.164 -6.912 9.897) 12.264 2.466 ( -2.842 3.519 -4.861) 6.639 2.579 ( -2.917 1.476 -1.363) 3.542 2.604 ( -3.515 -0.522 0.537) 3.594 2.740 ( -1.302 -5.287 -7.911) 9.604 2.825 ( -2.531 3.806 -2.054) 5.011 2.936 ( -2.397 6.041 -0.743) 6.541 3.139 ( -1.032 -1.613 -4.141) 4.562 3.262 ( -3.933 7.137 1.179) 8.234 3.400 ( -4.927 5.538 -5.752) 9.382 3.753 ( -1.385 -7.193 1.691) 7.518 3.790 ( 2.014 2.005 -3.755) 4.709 3.915 ( 0.150 2.784 -4.564) 5.348 4.185 ( 3.384 -1.021 -3.424) 4.921 4.390 ( 1.848 -6.152 10.892) 12.646 4.434 ( 4.642 1.024 -1.488) 4.981 4.888 ( 3.703 -5.067 -4.693) 7.836 5.044 ( -0.391 -2.481 9.227) 9.563 5.503 ( 0.418 1.121 0.167) 1.208 5.699 ( -1.295 0.980 -2.271) 2.792 6.068 ( 3.796 0.106 4.589) 5.957 6.503 ( 2.427 0.515 -12.085) 12.337 6.567 ( 5.204 0.411 -0.982) 5.312 6.658 ( -0.993 -1.723 9.781) 9.981 6.891 ( -6.363 0.469 2.620) 6.897 6.944 ( -8.037 -2.014 3.078) 8.839 7.320 ( 1.083 -0.327 0.058) 1.132 7.552 ( -5.712 2.704 4.901) 7.997 7.805 ( 5.923 -3.014 -4.194) 7.858 7.965 ( 0.852 1.060 -5.465) 5.632 8.163 ( -3.939 1.785 -9.530) 10.466 ======================= Grid point 13 (10/82) ======================= q-point: ( 0.15 -0.02 -0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -6.292 0.455 6.611) 9.138 1.676 ( -3.374 2.529 4.876) 6.446 1.828 ( 1.025 -0.970 4.169) 4.401 1.881 ( 9.307 2.807 5.136) 10.994 2.049 ( 2.852 -1.417 5.161) 6.064 2.087 ( -0.830 -1.344 0.546) 1.672 2.481 ( -1.828 -0.482 -2.460) 3.103 2.560 ( 2.345 -3.647 1.349) 4.541 2.622 ( -3.356 -0.150 -4.865) 5.912 2.809 ( -2.432 1.218 -0.326) 2.739 2.827 ( -2.950 -2.258 -3.628) 5.193 2.939 ( 1.480 5.337 -1.694) 5.792 3.117 ( -2.747 0.047 -1.340) 3.057 3.226 ( -0.917 0.222 1.087) 1.439 3.389 ( -5.861 -4.008 -2.094) 7.403 3.693 ( 1.953 -1.495 2.036) 3.193 3.901 ( 2.723 0.346 -2.897) 3.991 3.970 ( 0.959 5.743 -0.387) 5.836 4.216 ( 0.563 -1.057 8.036) 8.124 4.360 ( 0.409 0.029 -8.174) 8.184 4.562 ( 2.239 -0.266 -5.201) 5.668 4.869 ( 1.145 -1.518 9.475) 9.663 5.088 ( 3.495 -0.085 -6.238) 7.151 5.479 ( -0.368 0.283 2.062) 2.113 5.747 ( -0.618 0.062 -3.684) 3.736 5.985 ( -0.785 0.190 4.676) 4.745 6.376 ( -0.175 -0.233 8.967) 8.972 6.702 ( -0.080 0.077 -6.349) 6.350 6.757 ( 1.236 1.073 0.694) 1.777 6.789 ( -0.237 -0.498 -1.273) 1.387 6.828 ( 0.881 -0.752 1.164) 1.642 7.354 ( 0.852 -0.287 0.409) 0.988 7.396 ( -1.595 0.456 2.191) 2.748 7.957 ( 2.270 -2.109 -2.341) 3.884 8.073 ( -0.223 2.493 -4.073) 4.781 8.243 ( -2.541 -0.269 -5.524) 6.087 ======================= Grid point 14 (11/82) ======================= q-point: ( 0.02 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -19.839 -2.937 -0.000) 20.055 1.414 ( -14.866 -4.467 -0.000) 15.523 1.931 ( 0.819 6.809 0.000) 6.858 1.954 ( -11.264 -6.043 -0.000) 12.782 2.012 ( 9.876 8.408 0.000) 12.970 2.056 ( 4.415 1.663 0.000) 4.717 2.482 ( -0.306 -5.008 -0.000) 5.017 2.532 ( -6.678 -0.230 -0.000) 6.682 2.647 ( 6.602 -4.209 -0.000) 7.830 2.775 ( -0.069 -1.798 -0.000) 1.799 2.797 ( -3.806 -2.596 -0.000) 4.607 3.021 ( 1.516 4.879 0.000) 5.109 3.101 ( -2.053 -6.044 -0.000) 6.383 3.205 ( 1.549 -2.533 -0.000) 2.969 3.309 ( -1.253 -6.140 -0.000) 6.266 3.752 ( 4.523 0.209 0.000) 4.528 3.951 ( -1.572 0.026 -0.000) 1.572 4.025 ( 4.187 6.671 0.000) 7.877 4.110 ( -2.631 3.640 0.000) 4.491 4.420 ( -3.647 -0.094 -0.000) 3.648 4.703 ( -0.452 0.698 0.000) 0.832 4.771 ( 5.771 1.737 0.000) 6.027 5.145 ( -3.619 4.709 0.000) 5.939 5.411 ( -4.013 0.159 -0.000) 4.017 5.779 ( -0.206 -0.924 -0.000) 0.947 6.004 ( 6.828 -1.377 0.000) 6.965 6.269 ( -1.201 -0.569 -0.000) 1.329 6.745 ( -1.781 0.152 -0.000) 1.788 6.773 ( 2.092 1.377 0.000) 2.505 6.834 ( 2.201 1.112 0.000) 2.466 6.835 ( 1.765 -0.078 0.000) 1.767 7.336 ( -1.171 -0.426 -0.000) 1.246 7.409 ( 3.481 0.264 0.000) 3.492 7.963 ( -3.760 1.881 0.000) 4.204 8.078 ( -3.150 1.806 0.000) 3.631 8.287 ( 1.305 -4.446 -0.000) 4.633 ======================= Grid point 15 (12/82) ======================= q-point: (-0.10 -0.02 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -17.158 -6.751 -10.739) 21.338 1.151 ( -18.986 -6.809 -7.992) 21.696 1.705 ( -18.558 -10.036 -12.744) 24.648 1.932 ( -0.397 8.799 -0.679) 8.834 2.185 ( 3.376 6.374 -4.224) 8.359 2.230 ( 5.786 9.433 -3.069) 11.484 2.433 ( -3.757 -2.749 0.725) 4.712 2.470 ( -0.378 -4.001 2.131) 4.548 2.683 ( -2.019 -4.106 4.500) 6.418 2.756 ( 3.546 -5.732 -1.576) 6.922 2.859 ( 7.281 -5.197 -0.451) 8.957 2.924 ( -3.049 -0.830 5.402) 6.259 3.054 ( -4.308 -7.632 -0.917) 8.812 3.249 ( 6.008 -1.988 1.929) 6.616 3.392 ( 3.990 -1.077 -2.159) 4.663 3.802 ( 2.273 1.144 2.683) 3.698 3.888 ( -0.521 -1.350 1.892) 2.382 4.081 ( 2.720 5.569 1.170) 6.307 4.125 ( -4.389 2.951 -6.952) 8.735 4.254 ( -5.366 1.131 5.400) 7.696 4.609 ( -0.409 3.060 5.957) 6.709 4.986 ( 4.380 3.519 -7.727) 9.554 5.043 ( -2.944 6.624 2.089) 7.544 5.366 ( -5.638 -0.061 -4.643) 7.304 5.743 ( 0.503 -2.304 3.259) 4.023 6.097 ( 6.067 -0.990 4.869) 7.842 6.408 ( 1.869 -0.791 -12.091) 12.260 6.621 ( -3.643 -0.162 7.827) 8.635 6.701 ( 0.244 2.775 5.477) 6.145 6.904 ( 3.316 0.087 -4.371) 5.487 7.033 ( 5.399 3.797 -8.561) 10.810 7.316 ( 0.078 -0.407 -0.806) 0.907 7.504 ( 2.679 -0.155 -2.301) 3.535 7.849 ( -5.491 6.178 1.131) 8.342 7.984 ( -2.975 -1.051 2.850) 4.252 8.274 ( 2.307 -6.199 5.086) 8.344 ======================= Grid point 16 (13/82) ======================= q-point: (-0.23 -0.02 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -9.378 -9.201 -15.721) 20.488 1.170 ( -5.518 -7.566 -20.408) 22.454 1.806 ( -8.881 -6.602 -23.679) 26.137 1.939 ( -2.187 7.692 -2.490) 8.375 2.261 ( 2.090 3.555 1.460) 4.375 2.307 ( -0.612 -2.724 2.195) 3.551 2.344 ( -1.706 3.719 2.391) 4.739 2.387 ( -2.822 -0.162 2.330) 3.663 2.598 ( -0.699 -2.626 0.264) 2.730 2.761 ( 0.092 -1.540 5.412) 5.628 2.874 ( -0.579 -4.710 -1.986) 5.144 2.999 ( 4.622 -7.541 -0.624) 8.866 3.011 ( 2.451 0.148 -0.449) 2.496 3.335 ( 3.502 -3.357 1.940) 5.224 3.483 ( 3.975 -3.692 -1.690) 5.683 3.809 ( 0.569 -0.141 -0.420) 0.721 3.835 ( 2.532 0.596 5.194) 5.809 4.020 ( -3.440 1.338 5.130) 6.320 4.104 ( -0.100 7.158 3.059) 7.785 4.253 ( -1.786 1.026 -11.855) 12.033 4.454 ( -2.877 4.247 6.678) 8.421 4.974 ( -0.842 6.238 1.518) 6.475 5.198 ( 2.611 3.893 -7.353) 8.720 5.366 ( -4.165 -0.095 -5.481) 6.885 5.715 ( 1.476 -2.785 1.338) 3.424 6.068 ( 4.244 -0.430 7.627) 8.739 6.320 ( -5.380 -0.986 13.475) 14.543 6.356 ( -4.240 0.347 8.748) 9.727 6.907 ( 6.847 -0.283 -7.178) 9.924 7.015 ( 0.019 0.797 -3.319) 3.413 7.309 ( 4.814 4.836 -7.804) 10.366 7.419 ( 4.410 3.158 -5.103) 7.447 7.586 ( -1.211 -0.074 -6.020) 6.141 7.772 ( 0.287 1.868 1.569) 2.456 7.884 ( -1.523 -1.584 2.803) 3.562 8.202 ( 1.732 -2.633 5.348) 6.208 ======================= Grid point 17 (14/82) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -0.000 12.360 15.788) 20.051 1.133 ( -0.000 8.695 22.215) 23.855 1.696 ( -0.000 10.266 31.745) 33.363 1.919 ( 0.000 -9.887 -0.295) 9.892 2.300 ( -0.000 0.430 -0.953) 1.045 2.305 ( 0.000 -9.411 0.224) 9.414 2.325 ( -0.000 8.886 -7.771) 11.805 2.344 ( 0.000 -3.284 -3.473) 4.780 2.589 ( -0.000 0.112 -0.272) 0.295 2.768 ( -0.000 0.725 -4.344) 4.404 2.850 ( -0.000 8.369 1.134) 8.446 3.045 ( -0.000 8.567 0.933) 8.618 3.052 ( 0.000 -3.157 1.891) 3.681 3.364 ( -0.000 1.963 -2.594) 3.253 3.532 ( -0.000 6.546 2.205) 6.908 3.801 ( 0.000 -0.841 -0.783) 1.149 3.897 ( 0.000 -2.612 -0.760) 2.720 3.952 ( -0.000 -0.300 -7.213) 7.219 4.106 ( 0.000 -6.496 -3.873) 7.563 4.239 ( 0.000 -1.438 13.847) 13.922 4.425 ( 0.000 -4.049 -8.851) 9.733 4.966 ( 0.000 -6.385 -0.787) 6.433 5.225 ( 0.000 -4.429 7.309) 8.546 5.321 ( 0.000 -0.008 6.049) 6.049 5.732 ( -0.000 3.175 -1.137) 3.372 6.133 ( -0.000 0.155 -8.642) 8.644 6.246 ( -0.000 1.128 -14.180) 14.225 6.312 ( -0.000 -0.118 -9.751) 9.752 6.984 ( -0.000 1.162 3.200) 3.405 7.013 ( 0.000 -0.777 2.856) 2.960 7.357 ( 0.000 -3.192 6.370) 7.125 7.468 ( 0.000 -12.519 9.263) 15.573 7.555 ( 0.000 2.177 8.698) 8.966 7.787 ( -0.000 1.496 -1.819) 2.355 7.867 ( -0.000 1.566 -2.353) 2.826 8.220 ( -0.000 1.548 -4.931) 5.168 ======================= Grid point 18 (15/82) ======================= q-point: ( 0.17 -0.04 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 8.529 14.570 13.454) 21.588 0.822 ( 13.880 10.874 14.025) 22.530 1.331 ( 18.782 17.977 21.837) 33.953 1.919 ( 0.680 -11.163 0.736) 11.208 2.242 ( -2.939 -7.632 3.872) 9.049 2.294 ( -1.293 -10.108 0.792) 10.221 2.384 ( 1.739 -2.810 0.007) 3.305 2.469 ( -0.199 9.387 -5.233) 10.749 2.648 ( 1.604 5.685 -4.035) 7.153 2.807 ( -0.939 6.604 1.761) 6.899 2.875 ( 2.004 0.265 -3.056) 3.664 2.980 ( -3.890 9.755 1.115) 10.561 3.004 ( -0.748 4.755 0.357) 4.826 3.359 ( -4.566 0.657 -1.078) 4.738 3.462 ( -3.212 2.548 0.899) 4.198 3.812 ( 0.369 -1.369 -1.257) 1.895 3.906 ( -1.722 -0.723 -2.312) 2.972 4.033 ( 4.159 -2.631 9.422) 10.630 4.106 ( 3.349 -0.888 -2.971) 4.564 4.200 ( -3.058 -2.975 -7.403) 8.544 4.594 ( 0.947 -3.208 -6.868) 7.639 4.989 ( 2.003 -7.989 0.144) 8.238 5.067 ( -3.077 -5.125 5.640) 8.218 5.265 ( 4.296 0.082 4.482) 6.209 5.754 ( -0.630 3.854 -2.493) 4.633 6.214 ( -5.717 0.324 -6.702) 8.815 6.451 ( -2.382 0.565 4.348) 4.990 6.545 ( 4.029 0.849 -9.378) 10.242 6.754 ( -6.369 -4.894 4.849) 9.383 6.950 ( -1.492 -0.296 3.145) 3.493 7.106 ( -1.599 -8.623 13.997) 16.518 7.315 ( 1.019 -0.669 4.310) 4.479 7.471 ( 6.800 -4.052 5.372) 9.566 7.798 ( -1.026 -2.503 -1.111) 2.924 7.932 ( 2.288 1.552 -2.009) 3.418 8.321 ( -2.536 6.457 -6.634) 9.598 ======================= Grid point 19 (16/82) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 18.377 8.993 0.000) 20.460 1.074 ( 20.392 7.104 0.000) 21.594 1.572 ( 24.898 13.280 0.000) 28.218 1.926 ( 0.800 -9.804 -0.000) 9.836 2.132 ( -3.183 -4.890 -0.000) 5.835 2.201 ( -7.465 -11.371 -0.000) 13.603 2.437 ( 3.507 -2.246 -0.000) 4.165 2.493 ( -1.324 8.958 0.000) 9.055 2.734 ( 2.711 3.964 0.000) 4.802 2.740 ( -3.140 5.734 0.000) 6.537 2.852 ( -7.343 5.939 0.000) 9.444 2.987 ( 3.946 -2.623 -0.000) 4.738 3.033 ( 4.144 12.374 0.000) 13.049 3.282 ( -5.421 0.413 -0.000) 5.437 3.356 ( -4.921 1.572 -0.000) 5.166 3.839 ( -4.182 -0.843 -0.000) 4.266 3.910 ( 2.542 -0.059 0.000) 2.543 4.026 ( 4.731 -1.461 0.000) 4.952 4.107 ( -3.835 -7.504 -0.000) 8.427 4.319 ( 6.187 -0.039 0.000) 6.187 4.689 ( 0.945 -1.268 -0.000) 1.582 4.889 ( -6.009 -5.150 -0.000) 7.914 5.065 ( 3.884 -6.737 -0.000) 7.776 5.314 ( 5.715 -0.209 0.000) 5.719 5.781 ( -0.422 2.628 0.000) 2.662 6.153 ( -7.962 1.167 -0.000) 8.047 6.244 ( 1.320 0.761 0.000) 1.524 6.700 ( 2.835 0.125 0.000) 2.838 6.820 ( -2.665 -2.052 -0.000) 3.363 6.874 ( -1.457 -3.925 -0.000) 4.187 6.875 ( -2.309 -0.222 -0.000) 2.320 7.307 ( 1.809 0.895 0.000) 2.018 7.481 ( -2.658 -1.486 -0.000) 3.045 7.858 ( 6.012 -6.172 -0.000) 8.616 8.013 ( 3.517 0.945 0.000) 3.642 8.327 ( -2.836 6.832 0.000) 7.397 ======================= Grid point 20 (17/82) ======================= q-point: (-0.08 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 18.381 1.081 -8.710) 20.369 1.489 ( 15.534 4.373 -6.862) 17.536 1.912 ( -2.762 -5.167 0.563) 5.886 1.982 ( 9.206 3.833 -3.023) 10.420 2.074 ( -9.213 -7.775 -5.779) 13.369 2.118 ( -4.157 -1.936 -5.736) 7.344 2.464 ( 0.151 3.990 2.080) 4.502 2.535 ( 5.096 2.318 0.295) 5.606 2.658 ( -5.797 2.123 -0.180) 6.176 2.743 ( 3.290 2.840 1.024) 4.465 2.783 ( 0.549 3.638 2.063) 4.218 2.963 ( 0.240 -2.984 5.472) 6.237 3.101 ( -0.271 4.690 0.019) 4.698 3.194 ( 1.479 2.602 1.104) 3.191 3.335 ( -0.923 3.618 -1.786) 4.139 3.743 ( -3.211 -0.144 0.827) 3.319 3.911 ( 1.132 1.194 2.923) 3.355 4.021 ( -3.525 -8.395 0.997) 9.160 4.195 ( 2.611 -0.506 -7.129) 7.609 4.337 ( 2.926 -0.460 6.907) 7.516 4.601 ( -1.406 -2.397 5.202) 5.898 4.909 ( -3.211 -0.674 -8.967) 9.548 5.098 ( 2.021 -4.556 4.524) 6.731 5.451 ( 2.887 0.141 -3.079) 4.223 5.739 ( 0.170 0.896 3.542) 3.657 6.005 ( -3.090 0.914 -0.891) 3.343 6.382 ( -0.820 0.512 -10.471) 10.515 6.679 ( 2.344 -0.029 6.776) 7.170 6.720 ( 1.982 -1.548 4.271) 4.956 6.834 ( -3.614 0.064 -2.523) 4.408 6.918 ( -6.337 -1.303 -4.388) 7.817 7.328 ( 1.526 -0.058 0.391) 1.576 7.435 ( -3.671 0.851 -2.339) 4.435 7.944 ( 3.456 -2.119 2.024) 4.531 8.040 ( 2.789 -1.477 3.828) 4.961 8.236 ( -1.417 4.142 5.086) 6.711 ======================= Grid point 21 (18/82) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -3.524 -0.384 -7.210) 8.034 1.820 ( 4.804 0.008 -4.348) 6.479 1.868 ( 2.353 -3.829 -8.444) 9.566 2.077 ( -5.446 2.216 -7.032) 9.167 2.124 ( 0.382 -1.880 -6.951) 7.211 2.198 ( -3.333 2.275 -10.456) 11.207 2.413 ( 1.964 -0.564 5.131) 5.522 2.513 ( 1.970 1.880 4.858) 5.569 2.582 ( -1.161 -1.108 0.303) 1.634 2.706 ( 1.577 6.428 6.944) 9.593 2.815 ( -0.368 -2.669 2.907) 3.964 2.891 ( 2.796 -1.744 0.812) 3.394 3.084 ( 2.002 3.164 2.037) 4.262 3.230 ( 2.335 -1.490 1.238) 3.034 3.322 ( 1.828 -3.831 4.488) 6.177 3.725 ( 1.259 5.376 1.186) 5.647 3.842 ( -2.367 -1.632 3.068) 4.204 3.921 ( -0.909 -5.446 4.367) 7.039 4.216 ( 0.086 0.470 3.054) 3.091 4.393 ( 0.670 6.362 -4.889) 8.051 4.526 ( -3.760 -4.834 -4.399) 7.540 4.953 ( -2.884 0.666 6.350) 7.006 5.052 ( -1.120 1.123 -8.976) 9.115 5.495 ( 0.735 -0.577 0.794) 1.226 5.683 ( 0.466 -0.261 1.922) 1.995 6.118 ( -0.029 0.017 -8.941) 8.941 6.524 ( 0.340 -0.066 12.233) 12.238 6.579 ( 0.512 0.204 -9.816) 9.832 6.765 ( -5.763 0.436 -0.716) 5.824 6.774 ( 4.840 -0.938 -0.790) 4.993 6.843 ( -1.273 0.540 -0.225) 1.401 7.360 ( -1.540 0.658 0.046) 1.675 7.456 ( 2.973 -0.719 -4.092) 5.109 7.889 ( -2.334 1.445 4.765) 5.499 7.972 ( 0.399 -2.019 6.071) 6.410 8.100 ( 1.918 0.444 9.089) 9.300 ======================= Grid point 22 (19/82) ======================= q-point: (-0.33 -0.04 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( -9.669 -0.375 -9.210) 13.359 1.859 ( -3.454 -1.792 -6.878) 7.903 2.014 ( -8.441 -2.499 -4.578) 9.922 2.128 ( -2.904 4.368 -0.531) 5.272 2.158 ( -1.683 -0.188 -4.088) 4.425 2.305 ( -3.821 6.004 -5.281) 8.862 2.369 ( 0.390 -3.099 4.333) 5.342 2.561 ( 2.389 2.872 6.247) 7.279 2.595 ( 3.906 -0.007 -1.401) 4.150 2.670 ( 6.070 -2.778 -5.140) 8.425 2.777 ( 6.431 -4.577 2.600) 8.311 2.930 ( 0.586 2.637 0.254) 2.713 3.051 ( 0.187 1.768 4.422) 4.766 3.231 ( 4.244 -4.160 7.353) 9.455 3.321 ( 5.436 -5.746 -0.531) 7.927 3.586 ( 3.696 1.765 12.641) 13.288 3.807 ( -1.727 -0.075 -1.269) 2.144 3.873 ( -0.112 -2.128 0.037) 2.131 4.196 ( -3.935 0.915 -3.090) 5.086 4.344 ( -3.146 2.827 4.103) 5.893 4.653 ( -3.144 0.305 -11.334) 11.766 4.819 ( -1.938 4.210 2.402) 5.220 5.209 ( 0.143 1.566 -8.068) 8.220 5.464 ( 0.683 -1.566 3.851) 4.213 5.718 ( 0.298 -0.001 -5.229) 5.237 6.176 ( -7.863 0.159 -1.732) 8.053 6.250 ( -3.105 -0.571 9.599) 10.105 6.482 ( -9.529 0.018 5.761) 11.135 6.860 ( 4.909 -0.207 -7.010) 8.560 6.928 ( 7.443 -0.223 -0.981) 7.510 7.032 ( 9.422 2.282 -8.070) 12.614 7.314 ( 0.642 0.380 1.284) 1.485 7.644 ( 5.708 -4.100 -4.401) 8.292 7.712 ( -4.143 2.549 5.309) 7.201 7.869 ( 0.291 -0.374 3.861) 3.890 7.977 ( 3.566 -0.331 9.155) 9.830 ======================= Grid point 23 (20/82) ======================= q-point: ( 0.54 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( -8.196 0.832 -2.582) 8.633 1.816 ( -10.678 -2.829 5.655) 12.410 1.950 ( -1.291 1.726 8.577) 8.844 1.991 ( -0.692 -1.507 -9.093) 9.243 2.187 ( -2.872 2.086 -2.248) 4.201 2.266 ( -2.175 -2.541 0.881) 3.459 2.364 ( -1.538 2.812 -3.006) 4.394 2.438 ( -1.406 -1.492 -0.481) 2.106 2.783 ( 5.418 2.940 -2.801) 6.771 2.832 ( 1.780 0.862 5.447) 5.795 2.897 ( 5.731 -1.106 1.346) 5.990 2.925 ( 1.064 -2.242 -1.849) 3.095 3.037 ( 0.696 1.481 13.322) 13.422 3.058 ( 1.724 0.084 -5.786) 6.038 3.502 ( 6.131 0.596 -2.760) 6.750 3.524 ( 7.415 -0.695 5.135) 9.046 3.795 ( -1.086 2.439 -0.874) 2.809 3.897 ( 0.412 -4.520 -2.137) 5.017 4.159 ( -3.962 1.370 0.138) 4.194 4.219 ( -4.657 -2.745 -2.065) 5.787 4.733 ( -1.463 4.336 4.194) 6.208 4.799 ( -1.607 -1.428 -8.274) 8.548 5.356 ( 1.500 1.054 -5.286) 5.595 5.392 ( 1.613 -1.714 4.927) 5.460 5.869 ( -1.867 1.039 -10.678) 10.890 5.892 ( -2.633 -0.830 11.593) 11.917 6.169 ( -8.667 0.336 -7.032) 11.166 6.176 ( -8.754 -0.219 6.648) 10.994 7.016 ( 2.884 1.210 2.090) 3.762 7.047 ( 3.748 -1.301 -2.093) 4.486 7.322 ( 6.636 2.077 -3.794) 7.921 7.386 ( 7.819 -3.544 2.110) 8.840 7.623 ( 2.267 5.419 -0.945) 5.950 7.735 ( 1.331 -4.188 2.040) 4.845 7.884 ( 2.301 2.473 4.922) 5.970 7.942 ( 4.275 -2.336 -4.503) 6.634 ======================= Grid point 24 (21/82) ======================= q-point: ( 0.42 -0.04 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -8.733 3.358 16.446) 18.922 1.538 ( -2.643 5.380 16.836) 17.871 1.892 ( -0.989 -4.692 -2.585) 5.447 2.143 ( 1.328 0.848 -1.276) 2.027 2.204 ( 1.130 -4.066 -1.471) 4.469 2.225 ( -3.103 1.012 -1.617) 3.643 2.332 ( -2.326 -0.579 -0.810) 2.530 2.482 ( -6.741 2.839 9.675) 12.128 2.566 ( -2.669 1.080 -0.110) 2.881 2.740 ( 2.282 2.062 5.825) 6.587 2.890 ( -3.673 2.553 -0.925) 4.568 2.989 ( 6.057 5.511 -0.788) 8.227 3.036 ( 4.707 -3.643 1.364) 6.107 3.268 ( 2.844 3.867 -5.533) 7.325 3.537 ( 4.738 3.711 3.945) 7.196 3.710 ( 4.045 -0.522 -7.061) 8.154 3.803 ( -0.378 0.865 -1.379) 1.671 3.944 ( -1.864 -1.011 -2.555) 3.320 4.073 ( -2.085 -7.750 -0.005) 8.025 4.269 ( -1.354 -2.655 -7.425) 8.001 4.535 ( -2.697 0.220 11.711) 12.019 4.920 ( 0.055 -3.848 -4.710) 6.082 5.331 ( 2.736 -2.675 6.288) 7.361 5.437 ( -0.888 0.238 0.984) 1.347 5.725 ( 0.431 1.615 3.051) 3.479 5.965 ( -0.911 0.126 -2.753) 2.902 6.067 ( -4.513 0.937 -11.699) 12.574 6.182 ( -5.640 -0.021 -9.102) 10.708 7.008 ( 2.875 1.275 3.657) 4.824 7.066 ( -0.410 -1.102 1.883) 2.220 7.437 ( 4.615 -4.097 5.438) 8.225 7.466 ( 5.622 -0.917 0.141) 5.698 7.689 ( 1.010 0.190 4.008) 4.138 7.746 ( 2.608 2.541 -0.952) 3.764 7.840 ( -1.077 2.664 -0.534) 2.923 8.114 ( 2.913 -2.419 -4.475) 5.862 ======================= Grid point 25 (22/82) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( -0.000 0.000 -20.821) 20.821 0.530 ( -0.000 0.000 -27.313) 27.313 0.804 ( -0.000 0.000 -41.450) 41.450 2.159 ( 0.000 -0.000 0.126) 0.126 2.238 ( 0.000 -0.000 4.699) 4.699 2.314 ( 0.000 -0.000 1.155) 1.155 2.478 ( 0.000 -0.000 1.531) 1.531 2.522 ( 0.000 -0.000 6.524) 6.524 2.549 ( -0.000 0.000 -2.465) 2.465 2.691 ( -0.000 0.000 -1.763) 1.763 2.795 ( 0.000 -0.000 0.379) 0.379 2.887 ( -0.000 0.000 -1.457) 1.457 3.023 ( -0.000 0.000 -3.421) 3.421 3.397 ( 0.000 -0.000 2.320) 2.320 3.443 ( -0.000 0.000 -0.363) 0.363 3.824 ( 0.000 -0.000 1.925) 1.925 3.970 ( 0.000 -0.000 1.750) 1.750 4.033 ( -0.000 0.000 -9.840) 9.840 4.043 ( 0.000 -0.000 2.720) 2.720 4.192 ( 0.000 -0.000 0.241) 0.241 4.620 ( 0.000 -0.000 6.289) 6.289 5.070 ( 0.000 -0.000 1.112) 1.112 5.166 ( -0.000 0.000 -5.071) 5.071 5.218 ( -0.000 0.000 -4.075) 4.075 5.707 ( 0.000 -0.000 0.854) 0.854 6.283 ( 0.000 -0.000 6.343) 6.343 6.477 ( 0.000 -0.000 10.851) 10.851 6.478 ( 0.000 -0.000 6.913) 6.913 6.928 ( -0.000 0.000 -1.254) 1.254 6.969 ( -0.000 0.000 -2.415) 2.415 7.303 ( -0.000 0.000 -6.425) 6.425 7.323 ( -0.000 0.000 -6.874) 6.874 7.707 ( 0.000 -0.000 2.820) 2.820 7.830 ( 0.000 -0.000 2.320) 2.320 7.888 ( 0.000 -0.000 1.696) 1.696 8.168 ( -0.000 0.000 -2.345) 2.345 ======================= Grid point 26 (23/82) ======================= q-point: (-0.19 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 14.391 0.000 -20.352) 24.926 1.077 ( 6.572 0.000 -22.107) 23.063 1.696 ( 12.019 0.000 -31.524) 33.738 2.128 ( -2.406 -0.000 0.684) 2.501 2.133 ( 2.282 -0.000 7.189) 7.543 2.296 ( 1.168 -0.000 1.683) 2.049 2.399 ( 1.439 -0.000 7.537) 7.673 2.485 ( 3.739 -0.000 2.154) 4.315 2.573 ( -3.760 0.000 -5.845) 6.950 2.703 ( 0.065 -0.000 3.251) 3.252 2.808 ( -0.270 0.000 -2.900) 2.913 2.891 ( 0.087 -0.000 0.294) 0.307 3.042 ( -6.080 0.000 -4.581) 7.613 3.287 ( -4.554 -0.000 3.765) 5.909 3.443 ( -1.213 0.000 -0.737) 1.419 3.805 ( 0.102 -0.000 0.580) 0.588 3.842 ( -4.966 -0.000 4.940) 7.005 4.033 ( 3.933 -0.000 5.234) 6.547 4.200 ( 1.625 0.000 0.293) 1.651 4.256 ( 0.131 0.000 -10.348) 10.349 4.504 ( 3.056 -0.000 6.506) 7.188 5.045 ( 0.706 -0.000 2.904) 2.989 5.246 ( -3.491 0.000 -6.584) 7.452 5.365 ( 4.027 0.000 -5.583) 6.883 5.679 ( -0.796 -0.000 0.683) 1.048 6.062 ( -4.350 -0.000 7.581) 8.740 6.307 ( 5.391 -0.000 13.574) 14.605 6.359 ( 4.428 -0.000 8.689) 9.752 6.901 ( -6.263 0.000 -5.821) 8.551 7.026 ( 0.138 0.000 -3.545) 3.547 7.407 ( -3.872 0.000 -5.406) 6.650 7.412 ( -6.702 0.000 -9.315) 11.476 7.581 ( -3.795 -0.000 2.322) 4.449 7.826 ( 4.141 -0.000 4.593) 6.184 7.860 ( 1.330 -0.000 3.092) 3.366 8.167 ( -3.433 -0.000 -0.579) 3.481 ======================= Grid point 27 (24/82) ======================= q-point: (-0.31 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 8.514 0.000 -14.880) 17.144 1.606 ( 16.444 0.000 -16.196) 23.080 1.985 ( 2.316 -0.000 5.037) 5.544 2.057 ( -2.657 -0.000 1.120) 2.883 2.270 ( 2.285 0.000 0.204) 2.295 2.306 ( 3.338 -0.000 6.357) 7.180 2.352 ( 2.102 0.000 -3.856) 4.392 2.592 ( 1.060 -0.000 9.049) 9.111 2.620 ( 1.317 0.000 -14.894) 14.952 2.659 ( 4.331 0.000 -5.541) 7.033 2.742 ( -9.503 -0.000 -2.547) 9.838 2.923 ( -5.754 0.000 -3.644) 6.811 3.019 ( 2.015 -0.000 0.973) 2.238 3.110 ( -5.325 -0.000 4.520) 6.985 3.427 ( -3.709 0.000 -2.293) 4.361 3.618 ( -5.217 -0.000 7.576) 9.199 3.796 ( 0.391 -0.000 0.520) 0.651 3.986 ( 0.796 -0.000 3.540) 3.628 4.240 ( 2.242 0.000 -0.196) 2.250 4.273 ( -1.260 -0.000 3.547) 3.764 4.603 ( 5.126 0.000 -3.881) 6.430 4.961 ( -0.400 -0.000 6.123) 6.137 5.295 ( -3.330 0.000 -6.676) 7.461 5.437 ( -0.267 -0.000 2.922) 2.934 5.719 ( 0.838 0.000 -6.224) 6.280 6.033 ( 6.236 0.000 -0.700) 6.276 6.142 ( 4.796 -0.000 11.152) 12.140 6.318 ( 8.134 -0.000 8.295) 11.618 6.921 ( -4.225 0.000 -6.182) 7.488 7.067 ( -3.813 0.000 -1.748) 4.195 7.339 ( -3.727 -0.000 0.190) 3.732 7.380 ( -12.876 0.000 -6.568) 14.454 7.532 ( -2.486 -0.000 -0.440) 2.525 7.799 ( 2.377 -0.000 3.925) 4.588 7.822 ( 0.431 -0.000 2.192) 2.234 8.053 ( -5.505 -0.000 3.422) 6.482 ======================= Grid point 28 (25/82) ======================= q-point: (-0.44 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 9.595 -0.000 4.162) 10.459 1.964 ( 2.562 0.000 -6.109) 6.624 1.966 ( 1.156 -0.000 2.021) 2.328 2.108 ( 9.246 0.000 -2.884) 9.686 2.281 ( 4.653 -0.000 4.840) 6.714 2.291 ( 1.844 -0.000 2.649) 3.227 2.373 ( -1.752 0.000 -2.482) 3.038 2.437 ( -0.914 -0.000 4.114) 4.214 2.639 ( -2.949 -0.000 -0.819) 3.060 2.741 ( -3.704 0.000 -5.469) 6.605 2.824 ( -8.227 -0.000 -1.690) 8.399 2.889 ( -5.717 -0.000 1.250) 5.852 2.980 ( 1.271 -0.000 7.262) 7.372 3.029 ( -0.859 0.000 -13.232) 13.260 3.401 ( -3.802 0.000 -3.483) 5.156 3.426 ( -4.498 -0.000 1.260) 4.671 3.830 ( 3.413 0.000 -0.517) 3.452 3.941 ( -0.866 -0.000 1.663) 1.875 4.213 ( 2.330 -0.000 2.831) 3.666 4.275 ( 0.088 0.000 -0.814) 0.819 4.728 ( 4.223 0.000 -0.793) 4.296 4.833 ( -0.044 -0.000 6.065) 6.065 5.340 ( 0.701 -0.000 6.649) 6.686 5.389 ( -1.180 0.000 -6.489) 6.595 5.897 ( 2.539 -0.000 13.796) 14.028 5.944 ( 1.078 0.000 -14.430) 14.470 6.343 ( 9.777 -0.000 7.736) 12.468 6.360 ( 9.843 0.000 -7.207) 12.199 6.924 ( -6.038 -0.000 -1.629) 6.254 6.925 ( -9.075 -0.000 0.853) 9.115 7.205 ( -3.499 -0.000 10.439) 11.009 7.252 ( -8.408 0.000 -5.983) 10.320 7.577 ( 3.962 0.000 -5.126) 6.479 7.777 ( -5.125 -0.000 1.584) 5.364 7.803 ( 0.932 0.000 -1.287) 1.589 7.880 ( -3.638 -0.000 1.107) 3.803 ======================= Grid point 29 (26/82) ======================= q-point: ( 0.44 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( -2.158 -0.000 5.866) 6.251 1.909 ( 3.489 -0.000 4.488) 5.685 2.123 ( -2.825 -0.000 5.833) 6.481 2.139 ( -2.583 -0.000 2.219) 3.405 2.250 ( 9.311 -0.000 6.142) 11.155 2.296 ( 4.309 0.000 1.148) 4.459 2.397 ( -2.265 -0.000 0.167) 2.272 2.438 ( -2.004 0.000 -8.811) 9.036 2.518 ( -2.356 -0.000 9.310) 9.603 2.661 ( 0.794 -0.000 5.063) 5.125 2.804 ( 1.248 0.000 -1.181) 1.719 2.821 ( -7.739 0.000 -7.761) 10.960 2.930 ( 0.678 0.000 -2.649) 2.734 3.195 ( -4.160 0.000 -5.933) 7.246 3.380 ( -2.667 0.000 -1.883) 3.264 3.495 ( 0.736 0.000 -10.268) 10.295 3.872 ( -2.581 -0.000 1.757) 3.122 3.920 ( 3.520 0.000 -2.123) 4.110 4.239 ( 2.813 0.000 0.676) 2.893 4.274 ( -1.151 0.000 -0.654) 1.324 4.725 ( 0.466 -0.000 6.388) 6.405 4.849 ( 5.227 0.000 -3.429) 6.251 5.209 ( 1.674 -0.000 9.403) 9.551 5.462 ( -1.488 0.000 -3.792) 4.074 5.723 ( 0.500 -0.000 6.491) 6.510 6.248 ( -0.658 0.000 -15.570) 15.584 6.303 ( 0.157 -0.000 9.252) 9.253 6.607 ( -1.112 0.000 -4.737) 4.866 6.809 ( 0.558 -0.000 0.378) 0.674 6.823 ( -0.718 0.000 -0.297) 0.777 6.918 ( 3.210 -0.000 13.734) 14.104 7.318 ( 1.646 0.000 -3.876) 4.211 7.563 ( -6.185 -0.000 5.524) 8.293 7.776 ( 3.874 0.000 -5.360) 6.614 7.891 ( 2.038 0.000 -5.344) 5.719 7.909 ( -3.612 0.000 -8.164) 8.928 ======================= Grid point 30 (27/82) ======================= q-point: ( 0.31 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -15.070 -0.000 8.690) 17.396 1.635 ( -17.347 -0.000 14.567) 22.652 1.989 ( 4.828 0.000 0.507) 4.855 2.031 ( -3.922 -0.000 6.642) 7.714 2.248 ( 3.304 -0.000 6.718) 7.487 2.330 ( 9.431 -0.000 5.116) 10.729 2.359 ( -1.414 -0.000 0.537) 1.513 2.437 ( -2.675 0.000 -1.805) 3.227 2.597 ( -0.281 0.000 -7.266) 7.272 2.678 ( 7.659 -0.000 3.130) 8.274 2.749 ( -7.013 -0.000 0.381) 7.023 2.842 ( -5.232 0.000 -7.084) 8.807 3.048 ( 5.390 0.000 -2.280) 5.852 3.143 ( -6.133 -0.000 -0.253) 6.139 3.365 ( 1.135 -0.000 1.193) 1.646 3.692 ( 2.831 0.000 -5.240) 5.956 3.830 ( -1.418 0.000 -1.939) 2.402 4.067 ( 1.606 0.000 -7.276) 7.451 4.258 ( 0.112 -0.000 2.777) 2.779 4.268 ( -0.124 0.000 -0.948) 0.956 4.617 ( -0.775 -0.000 2.722) 2.830 5.038 ( 2.859 0.000 -6.316) 6.933 5.079 ( 3.713 -0.000 8.859) 9.606 5.481 ( -1.219 -0.000 -0.303) 1.256 5.676 ( -0.427 0.000 -1.010) 1.097 6.065 ( -4.310 -0.000 6.021) 7.404 6.486 ( -3.301 0.000 -12.974) 13.387 6.550 ( -3.209 -0.000 2.713) 4.202 6.699 ( 0.316 -0.000 4.145) 4.157 6.895 ( 6.664 -0.000 2.576) 7.144 7.015 ( 12.405 0.000 4.365) 13.150 7.335 ( -2.638 -0.000 0.706) 2.731 7.455 ( 2.867 -0.000 1.701) 3.334 7.896 ( 0.099 0.000 -3.898) 3.899 7.995 ( -4.794 0.000 -8.071) 9.387 8.051 ( 2.662 0.000 -5.047) 5.706 ======================= Grid point 31 (28/82) ======================= q-point: ( 0.19 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -21.970 -0.000 13.310) 25.687 1.065 ( -21.576 -0.000 8.283) 23.111 1.556 ( -23.079 -0.000 16.538) 28.393 2.084 ( 3.309 0.000 -0.960) 3.446 2.242 ( 4.050 -0.000 2.969) 5.022 2.323 ( -2.032 -0.000 -0.514) 2.095 2.409 ( -0.265 0.000 -0.555) 0.615 2.461 ( 10.499 0.000 0.742) 10.525 2.633 ( -6.202 -0.000 -1.285) 6.333 2.664 ( -0.467 0.000 -1.150) 1.241 2.750 ( 1.749 -0.000 1.049) 2.039 2.884 ( 1.096 0.000 -1.634) 1.967 3.016 ( -6.415 -0.000 -0.125) 6.416 3.222 ( 7.018 0.000 -3.390) 7.794 3.388 ( 4.395 -0.000 2.123) 4.881 3.825 ( 4.612 0.000 -1.918) 4.995 3.857 ( -2.122 0.000 -3.555) 4.140 4.125 ( -3.058 -0.000 7.094) 7.725 4.176 ( -1.033 0.000 -2.797) 2.981 4.271 ( -4.468 0.000 -3.157) 5.470 4.644 ( -0.289 0.000 -4.744) 4.753 5.024 ( 6.348 -0.000 6.797) 9.301 5.123 ( -2.348 0.000 -2.432) 3.381 5.365 ( -5.635 -0.000 4.405) 7.153 5.715 ( -0.625 0.000 -2.947) 3.012 6.084 ( 6.349 0.000 -4.615) 7.849 6.397 ( 1.792 -0.000 11.786) 11.922 6.618 ( -3.991 0.000 -8.185) 9.106 6.734 ( 1.191 0.000 -5.735) 5.857 6.907 ( 3.407 -0.000 4.864) 5.938 7.081 ( 7.579 -0.000 9.179) 11.904 7.308 ( -0.437 -0.000 1.101) 1.184 7.515 ( 5.383 0.000 -0.267) 5.390 7.934 ( -1.351 0.000 -1.493) 2.014 8.009 ( -5.804 0.000 -3.925) 7.007 8.151 ( 0.145 0.000 -2.650) 2.654 ======================= Grid point 32 (29/82) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -21.849 -0.000 0.000) 21.849 0.518 ( -26.442 -0.000 0.000) 26.442 0.721 ( -37.083 -0.000 0.000) 37.083 2.140 ( 1.915 0.000 -0.000) 1.915 2.265 ( 2.775 0.000 -0.000) 2.775 2.305 ( -1.116 -0.000 0.000) 1.116 2.422 ( 0.808 0.000 -0.000) 0.808 2.542 ( -4.490 -0.000 0.000) 4.490 2.623 ( -2.471 -0.000 0.000) 2.471 2.678 ( 7.842 0.000 -0.000) 7.842 2.711 ( -1.289 -0.000 0.000) 1.289 2.920 ( -4.178 -0.000 0.000) 4.178 2.949 ( 3.845 0.000 -0.000) 3.845 3.389 ( 4.628 0.000 -0.000) 4.628 3.468 ( 5.594 0.000 -0.000) 5.594 3.862 ( -2.258 -0.000 0.000) 2.258 3.932 ( 4.192 0.000 -0.000) 4.192 3.952 ( -4.640 -0.000 0.000) 4.640 4.147 ( -5.364 -0.000 0.000) 5.364 4.210 ( -2.435 -0.000 0.000) 2.435 4.692 ( -0.575 -0.000 0.000) 0.575 5.072 ( 5.101 0.000 -0.000) 5.101 5.097 ( -1.765 -0.000 0.000) 1.765 5.219 ( -4.057 -0.000 0.000) 4.057 5.728 ( -1.088 -0.000 0.000) 1.088 6.213 ( -0.813 -0.000 0.000) 0.813 6.281 ( 6.162 0.000 -0.000) 6.162 6.633 ( -3.423 -0.000 0.000) 3.423 6.906 ( 1.293 0.000 -0.000) 1.293 6.914 ( 2.786 0.000 -0.000) 2.786 6.991 ( 3.022 0.000 -0.000) 3.022 7.254 ( -1.959 -0.000 0.000) 1.959 7.647 ( 6.653 0.000 -0.000) 6.653 7.918 ( -1.251 -0.000 0.000) 1.251 7.932 ( -5.806 -0.000 0.000) 5.806 8.169 ( -0.775 -0.000 0.000) 0.775 ======================= Grid point 33 (30/82) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -0.000 -1.866 -11.726) 11.873 1.625 ( -0.000 3.893 6.385) 7.479 1.949 ( 0.000 -3.418 -10.136) 10.697 2.035 ( -0.000 3.708 10.893) 11.507 2.114 ( 0.000 -5.125 3.155) 6.018 2.247 ( -0.000 6.033 -0.926) 6.104 2.300 ( 0.000 -3.801 -1.755) 4.187 2.390 ( -0.000 3.576 4.867) 6.040 2.729 ( 0.000 -4.444 -10.231) 11.155 2.807 ( -0.000 1.959 3.147) 3.707 2.977 ( -0.000 -0.297 -10.712) 10.716 3.000 ( 0.000 1.697 10.416) 10.553 3.075 ( 0.000 -6.283 -7.532) 9.808 3.211 ( -0.000 4.935 2.598) 5.577 3.634 ( 0.000 -2.302 -1.338) 2.662 3.714 ( -0.000 4.497 1.380) 4.704 3.744 ( 0.000 -7.720 -2.831) 8.223 3.896 ( -0.000 2.213 2.867) 3.622 4.082 ( -0.000 3.529 -4.178) 5.469 4.091 ( 0.000 1.846 8.317) 8.519 4.721 ( 0.000 -3.430 -7.645) 8.380 4.769 ( 0.000 0.798 11.704) 11.732 5.416 ( 0.000 -1.119 4.410) 4.550 5.454 ( -0.000 1.908 -2.372) 3.044 5.812 ( -0.000 -1.198 -6.997) 7.099 5.832 ( 0.000 0.428 5.317) 5.335 5.981 ( 0.000 -0.023 4.109) 4.109 5.982 ( -0.000 0.104 -4.719) 4.720 7.059 ( 0.000 -0.926 -0.057) 0.927 7.082 ( -0.000 0.973 -0.292) 1.016 7.479 ( 0.000 -1.994 3.382) 3.926 7.528 ( -0.000 1.879 0.689) 2.001 7.733 ( 0.000 -1.572 4.417) 4.689 7.770 ( -0.000 1.468 -5.044) 5.253 7.932 ( 0.000 -4.501 -8.192) 9.347 8.048 ( -0.000 4.799 6.213) 7.851 ======================= Grid point 34 (31/82) ======================= q-point: ( 0.46 -0.08 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 4.312 8.953 9.172) 13.523 1.676 ( 3.707 5.136 10.159) 11.972 1.804 ( 0.737 -1.640 5.690) 5.967 2.064 ( 2.447 -5.876 5.253) 8.253 2.085 ( 0.167 -5.287 -3.126) 6.144 2.244 ( -1.983 -5.379 2.494) 6.252 2.351 ( 0.035 6.296 -6.995) 9.411 2.480 ( 4.962 -0.769 -7.363) 8.912 2.719 ( 3.528 7.679 11.582) 14.337 2.776 ( -2.711 1.352 5.734) 6.485 2.916 ( 2.927 -0.806 -6.962) 7.595 2.976 ( -3.081 -0.130 0.304) 3.099 3.131 ( -6.332 5.048 -0.850) 8.142 3.347 ( -0.333 3.155 -11.859) 12.276 3.592 ( -6.662 0.271 -0.066) 6.668 3.734 ( -1.077 2.929 -4.373) 5.372 3.793 ( -1.630 -7.084 -1.659) 7.456 3.863 ( 0.347 1.180 -0.855) 1.497 3.996 ( 4.675 -0.987 4.701) 6.703 4.214 ( 2.460 -0.587 -5.928) 6.446 4.518 ( 2.338 -1.386 15.335) 15.574 4.788 ( -0.301 -7.431 -1.038) 7.510 5.266 ( -1.956 -2.492 8.004) 8.608 5.449 ( 1.668 0.660 1.996) 2.684 5.761 ( -1.662 1.239 1.225) 2.408 5.966 ( 0.527 -0.000 -3.421) 3.461 6.087 ( 4.985 0.755 -12.201) 13.202 6.179 ( 5.280 -0.178 -8.431) 9.949 7.036 ( -2.622 0.547 3.856) 4.695 7.043 ( -0.559 -0.325 1.865) 1.974 7.351 ( -5.183 -3.033 6.167) 8.608 7.459 ( -0.904 -0.098 3.557) 3.671 7.619 ( -2.308 -3.783 3.440) 5.610 7.832 ( -2.304 2.988 -1.814) 4.186 7.903 ( -1.489 2.512 4.356) 5.245 8.085 ( -1.419 -0.004 -9.446) 9.552 ======================= Grid point 35 (32/82) ======================= q-point: ( 0.33 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 7.401 11.258 9.125) 16.272 1.515 ( 11.154 7.136 11.995) 17.866 1.811 ( 4.418 -4.258 3.501) 7.064 1.995 ( 3.563 -2.683 7.658) 8.862 2.095 ( 0.519 -6.790 2.113) 7.130 2.124 ( -0.819 -9.483 6.952) 11.787 2.501 ( -0.822 5.835 -5.732) 8.221 2.579 ( 2.656 5.577 5.746) 8.436 2.678 ( -2.627 1.925 -2.582) 4.156 2.736 ( 0.869 -3.225 -8.589) 9.216 2.901 ( -3.960 3.351 0.372) 5.201 3.013 ( -5.932 7.507 -0.389) 9.576 3.104 ( 2.604 0.208 -6.094) 6.630 3.398 ( -8.409 8.000 1.935) 11.766 3.467 ( -1.835 6.186 -2.988) 7.111 3.772 ( -1.303 1.461 -1.398) 2.405 3.792 ( -1.244 -9.612 -0.756) 9.722 3.915 ( -0.396 0.752 -4.346) 4.428 4.096 ( 5.622 -2.453 -3.916) 7.277 4.297 ( 5.585 -0.995 12.964) 14.151 4.390 ( 1.854 -4.696 -5.046) 7.138 4.825 ( 2.782 -8.309 -1.770) 8.940 5.066 ( -1.792 -3.308 9.078) 9.827 5.460 ( 4.204 0.540 3.495) 5.494 5.733 ( -2.249 1.802 -2.593) 3.877 6.029 ( -0.421 0.416 -2.996) 3.054 6.436 ( 4.649 0.497 -11.465) 12.382 6.444 ( 6.063 -0.431 -7.866) 9.941 6.749 ( -6.908 -1.340 13.604) 15.316 6.983 ( -2.513 -0.177 3.511) 4.321 7.089 ( -6.701 -3.271 6.887) 10.151 7.347 ( -3.624 1.094 1.612) 4.114 7.620 ( 2.211 0.801 3.260) 4.020 7.716 ( -0.492 -1.937 0.378) 2.034 7.944 ( 1.356 0.961 -4.221) 4.536 8.230 ( -2.830 2.492 -9.458) 10.182 ======================= Grid point 36 (33/82) ======================= q-point: ( 0.21 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 11.826 9.669 4.457) 15.913 1.611 ( 13.279 5.803 6.844) 16.027 1.809 ( 1.091 -3.442 1.861) 4.063 1.908 ( -4.633 -5.014 5.345) 8.670 1.996 ( 3.463 -5.191 3.623) 7.216 2.057 ( 2.165 -2.941 3.355) 4.959 2.502 ( 0.724 -1.541 1.269) 2.123 2.569 ( -2.769 2.071 -0.715) 3.531 2.695 ( -4.332 2.037 -6.789) 8.308 2.843 ( -2.159 3.953 -0.752) 4.567 2.872 ( -1.374 -3.511 -4.772) 6.082 2.932 ( -1.039 8.451 2.007) 8.748 3.200 ( -4.185 1.805 -2.073) 5.007 3.239 ( -2.220 3.760 0.739) 4.429 3.486 ( -2.270 6.440 -2.984) 7.452 3.689 ( -2.944 -6.899 3.221) 8.163 3.842 ( 2.800 -1.518 -2.153) 3.844 3.963 ( 0.408 1.653 -0.075) 1.704 4.171 ( 4.068 -1.668 8.633) 9.688 4.324 ( 3.543 -0.745 -8.494) 9.233 4.531 ( 0.885 -3.301 -6.540) 7.379 4.862 ( -0.415 -2.993 9.745) 10.203 4.981 ( 6.785 -4.988 -4.429) 9.515 5.457 ( 3.094 0.302 3.896) 4.984 5.765 ( -1.407 1.212 -3.633) 4.080 6.029 ( -3.747 0.990 -0.127) 3.878 6.389 ( -1.244 0.028 10.391) 10.465 6.673 ( 3.854 -0.561 -5.215) 6.509 6.693 ( 2.153 -0.515 -5.864) 6.268 6.836 ( -3.559 0.079 2.916) 4.602 6.879 ( -4.075 -1.852 3.940) 5.963 7.327 ( 0.841 0.034 -0.994) 1.302 7.466 ( -4.637 1.531 4.014) 6.321 7.864 ( 7.069 -3.509 -1.977) 8.136 8.057 ( 1.616 1.490 -3.756) 4.352 8.313 ( -4.064 2.546 -5.741) 7.481 ======================= Grid point 37 (34/82) ======================= q-point: ( 0.08 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -4.282 -0.982 -0.000) 4.393 1.617 ( -12.273 0.936 -0.000) 12.309 1.746 ( 12.025 3.806 0.000) 12.613 1.869 ( 5.226 1.460 0.000) 5.427 2.000 ( 1.102 -0.178 0.000) 1.117 2.085 ( 0.163 -3.769 -0.000) 3.773 2.510 ( -2.689 -0.552 -0.000) 2.745 2.539 ( 4.028 -5.126 -0.000) 6.519 2.673 ( -7.070 3.273 -0.000) 7.790 2.809 ( -2.358 3.126 0.000) 3.916 2.871 ( -3.675 -2.664 -0.000) 4.539 2.946 ( 4.865 3.479 0.000) 5.981 3.130 ( -2.433 1.689 0.000) 2.962 3.213 ( -1.282 -0.592 -0.000) 1.412 3.406 ( -7.766 -8.048 -0.000) 11.184 3.673 ( 3.783 -0.019 0.000) 3.783 3.939 ( 4.324 5.579 0.000) 7.059 3.966 ( 0.068 -0.073 -0.000) 0.100 4.130 ( 0.622 1.504 0.000) 1.627 4.451 ( 0.148 -0.049 0.000) 0.156 4.688 ( 2.704 -2.706 -0.000) 3.825 4.704 ( 0.450 0.032 0.000) 0.451 5.154 ( 3.477 0.139 0.000) 3.480 5.450 ( 0.117 0.005 0.000) 0.117 5.787 ( -0.557 -0.049 -0.000) 0.560 5.942 ( -1.373 0.333 -0.000) 1.412 6.285 ( -0.334 -0.150 -0.000) 0.366 6.749 ( 0.368 0.950 0.000) 1.019 6.763 ( 0.085 0.086 0.000) 0.121 6.802 ( 0.966 -0.545 -0.000) 1.109 6.813 ( 0.418 -0.794 -0.000) 0.897 7.350 ( -0.257 -0.008 -0.000) 0.258 7.374 ( -0.163 0.266 0.000) 0.312 7.978 ( 2.253 -2.361 -0.000) 3.263 8.114 ( -0.185 2.724 0.000) 2.731 8.297 ( -2.697 -0.248 -0.000) 2.708 ======================= Grid point 39 (35/82) ======================= q-point: (-0.17 -0.08 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -15.067 -2.727 -15.273) 21.626 1.364 ( -13.824 -5.557 -13.824) 20.325 1.927 ( -3.291 4.149 -2.836) 6.008 1.999 ( -3.213 -0.709 -11.249) 11.721 2.237 ( 0.632 5.394 -0.495) 5.453 2.317 ( 1.277 3.510 -4.985) 6.229 2.368 ( -1.620 -2.525 4.363) 5.295 2.468 ( -5.072 -2.615 -1.617) 5.931 2.615 ( -1.488 -3.359 0.799) 3.760 2.766 ( 0.689 -2.729 4.722) 5.498 2.821 ( 2.989 -1.761 0.954) 3.598 2.872 ( 7.654 -4.759 -0.817) 9.050 3.048 ( -4.734 -3.266 1.635) 5.980 3.229 ( 6.794 -4.991 0.495) 8.445 3.412 ( 3.693 -0.529 -0.086) 3.732 3.754 ( 2.939 -0.152 3.447) 4.533 3.839 ( -0.887 -2.092 2.752) 3.569 4.022 ( 2.446 6.375 4.511) 8.183 4.142 ( -3.141 2.941 2.738) 5.101 4.306 ( -3.416 -0.404 -6.968) 7.771 4.518 ( -3.296 4.740 1.849) 6.062 4.992 ( -0.740 5.697 3.227) 6.590 5.137 ( 3.391 2.374 -7.814) 8.843 5.447 ( -3.449 -0.444 -2.677) 4.388 5.690 ( 0.916 -1.630 1.363) 2.314 6.019 ( 0.142 -0.405 2.031) 2.076 6.417 ( -4.675 -0.841 13.141) 13.974 6.455 ( -5.811 0.309 5.901) 8.287 6.771 ( 6.577 0.409 -10.184) 12.130 6.992 ( 3.254 0.702 -4.231) 5.384 7.180 ( 8.672 4.250 -6.904) 11.871 7.335 ( 3.175 -0.132 -1.112) 3.367 7.561 ( 3.297 -3.293 -3.530) 5.846 7.810 ( -3.797 5.394 3.008) 7.250 7.916 ( -1.666 -1.289 4.023) 4.541 8.160 ( 2.626 -3.506 6.394) 7.750 ======================= Grid point 41 (36/82) ======================= q-point: ( 0.23 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -0.000 16.481 14.780) 22.137 0.717 ( -0.000 13.739 20.222) 24.448 1.113 ( -0.000 24.411 25.698) 35.445 1.912 ( 0.000 -12.001 0.591) 12.016 2.282 ( 0.000 -12.445 3.417) 12.905 2.310 ( 0.000 -1.183 -0.372) 1.241 2.353 ( 0.000 -8.845 2.042) 9.078 2.472 ( -0.000 11.620 -6.698) 13.412 2.630 ( -0.000 5.207 -3.794) 6.443 2.811 ( -0.000 8.876 2.603) 9.249 2.848 ( -0.000 -0.036 -3.185) 3.185 3.022 ( -0.000 10.546 0.963) 10.590 3.022 ( -0.000 1.784 1.137) 2.116 3.401 ( 0.000 -0.646 -1.410) 1.551 3.500 ( -0.000 5.253 1.277) 5.406 3.809 ( 0.000 -1.402 -0.813) 1.621 3.930 ( 0.000 -3.578 -1.942) 4.072 3.990 ( 0.000 -2.600 10.452) 10.770 4.048 ( -0.000 0.427 -2.985) 3.015 4.263 ( -0.000 -1.058 -14.020) 14.060 4.582 ( 0.000 -3.306 -7.291) 8.005 4.968 ( 0.000 -8.552 0.574) 8.571 5.097 ( 0.000 -5.700 5.462) 7.895 5.222 ( 0.000 0.151 4.006) 4.009 5.761 ( -0.000 4.464 -1.885) 4.846 6.280 ( -0.000 -0.286 -6.109) 6.116 6.477 ( -0.000 -0.006 -7.490) 7.490 6.496 ( -0.000 1.397 -10.763) 10.854 6.920 ( 0.000 -0.814 3.390) 3.487 6.954 ( 0.000 -3.309 5.438) 6.365 7.065 ( 0.000 -24.963 35.096) 43.069 7.262 ( 0.000 -0.354 2.987) 3.008 7.390 ( -0.000 2.728 8.146) 8.591 7.825 ( -0.000 -0.370 -1.741) 1.780 7.908 ( -0.000 1.608 -1.773) 2.393 8.353 ( -0.000 5.042 -8.953) 10.275 ======================= Grid point 42 (37/82) ======================= q-point: ( 0.10 -0.10 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 12.234 16.910 0.000) 20.872 0.675 ( 20.180 11.820 0.000) 23.387 1.102 ( 21.806 26.122 0.000) 34.028 1.912 ( 0.613 -11.843 -0.000) 11.859 2.173 ( -1.196 -7.572 -0.000) 7.665 2.288 ( -2.121 -10.586 -0.000) 10.796 2.385 ( 2.586 -4.072 -0.000) 4.824 2.525 ( -1.753 11.807 0.000) 11.937 2.694 ( 1.624 5.153 0.000) 5.403 2.781 ( -0.628 6.452 0.000) 6.483 2.910 ( 3.398 -0.829 0.000) 3.498 2.966 ( -2.718 14.060 0.000) 14.320 3.002 ( -2.548 4.659 0.000) 5.310 3.376 ( -3.961 -1.246 -0.000) 4.152 3.449 ( -3.955 2.083 0.000) 4.471 3.863 ( 2.165 0.040 0.000) 2.165 3.877 ( 0.832 -4.558 -0.000) 4.634 3.953 ( 1.502 -0.840 -0.000) 1.721 4.137 ( 4.140 -0.793 0.000) 4.215 4.324 ( -13.134 -1.419 -0.000) 13.210 4.672 ( 0.751 -1.664 -0.000) 1.826 4.965 ( -0.791 -8.978 -0.000) 9.013 5.025 ( -0.655 -6.120 -0.000) 6.155 5.216 ( 4.035 -0.183 0.000) 4.039 5.795 ( -1.143 5.428 0.000) 5.547 6.223 ( 0.811 0.808 0.000) 1.144 6.284 ( -5.521 0.212 -0.000) 5.526 6.644 ( 2.845 0.843 0.000) 2.967 6.836 ( 8.678 -10.074 -0.000) 13.297 6.862 ( -1.568 -2.849 -0.000) 3.252 6.918 ( -2.024 -0.206 -0.000) 2.034 7.273 ( 1.591 1.387 0.000) 2.111 7.415 ( 10.155 -4.795 0.000) 11.230 7.810 ( -1.632 -2.430 -0.000) 2.927 7.952 ( 2.597 1.623 0.000) 3.063 8.401 ( -5.116 6.240 0.000) 8.069 ======================= Grid point 44 (38/82) ======================= q-point: (-0.15 -0.10 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 16.040 -1.816 -12.846) 20.630 1.639 ( 13.660 3.628 -8.650) 16.571 1.935 ( -2.776 -3.110 -2.830) 5.039 2.052 ( 3.070 0.185 -3.779) 4.872 2.210 ( -3.543 -4.572 -6.740) 8.882 2.262 ( -3.551 -2.470 -10.085) 10.973 2.393 ( 0.745 1.964 5.283) 5.685 2.510 ( -0.560 4.442 1.888) 4.859 2.625 ( -1.541 -0.131 2.609) 3.032 2.720 ( -4.266 4.064 3.498) 6.852 2.792 ( 3.029 4.830 -3.733) 6.815 2.836 ( 2.001 -1.600 6.663) 7.138 3.100 ( -2.732 4.561 0.202) 5.320 3.160 ( 3.472 1.542 2.540) 4.569 3.342 ( -3.163 -0.785 1.289) 3.505 3.718 ( -0.728 2.063 3.032) 3.739 3.855 ( 0.577 2.158 2.901) 3.661 3.964 ( -3.195 -8.319 4.724) 10.086 4.193 ( 2.088 -0.467 3.009) 3.693 4.365 ( 2.408 3.037 -4.591) 6.008 4.558 ( 0.483 -5.229 -2.565) 5.845 4.991 ( -1.018 -3.535 5.273) 6.429 5.083 ( -2.209 -0.624 -8.347) 8.657 5.483 ( 0.736 0.424 0.339) 0.915 5.680 ( -0.168 0.526 1.505) 1.603 6.066 ( 4.155 0.073 -5.602) 6.975 6.491 ( 2.960 0.468 12.655) 13.005 6.556 ( 3.663 0.470 -1.649) 4.044 6.691 ( -0.408 -0.911 -5.955) 6.038 6.886 ( -6.793 -0.275 -2.518) 7.250 6.994 ( -10.405 -1.906 -3.743) 11.221 7.330 ( 2.294 -0.447 -0.515) 2.393 7.487 ( -4.036 2.598 -2.952) 5.635 7.882 ( 2.877 -2.758 4.505) 6.015 7.946 ( 1.674 -0.407 5.582) 5.842 8.110 ( -2.308 2.921 7.683) 8.537 ======================= Grid point 45 (39/82) ======================= q-point: (-0.27 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 0.687 -0.389 -4.896) 4.959 1.932 ( -3.338 1.804 -6.959) 7.926 2.086 ( 4.403 -3.271 -11.302) 12.562 2.129 ( 0.026 -0.296 -1.732) 1.757 2.249 ( -4.904 1.765 3.102) 6.065 2.311 ( 2.329 -2.210 -2.277) 3.937 2.407 ( -5.582 5.216 -1.980) 7.892 2.494 ( 5.061 -0.901 -6.680) 8.429 2.529 ( -0.648 0.461 3.486) 3.575 2.604 ( 0.666 -0.546 2.492) 2.637 2.711 ( 1.401 -4.718 5.077) 7.071 2.926 ( -0.079 6.443 -2.470) 6.901 3.028 ( 0.430 4.063 4.172) 5.839 3.163 ( 3.434 -1.619 5.543) 6.718 3.267 ( 0.000 -6.941 0.185) 6.943 3.546 ( 0.455 2.229 13.728) 13.915 3.838 ( -0.961 -2.601 -1.212) 3.026 3.872 ( -0.251 -1.638 1.124) 2.003 4.230 ( 0.452 0.702 -3.237) 3.343 4.379 ( -0.399 4.360 3.167) 5.404 4.697 ( -1.194 -1.856 -8.646) 8.923 4.858 ( -2.129 0.619 3.453) 4.104 5.217 ( -0.782 0.447 -8.179) 8.228 5.450 ( 0.746 -0.679 3.805) 3.936 5.719 ( -0.230 -0.248 -6.675) 6.683 6.248 ( 0.334 0.006 16.073) 16.076 6.304 ( -0.092 0.039 -9.793) 9.793 6.607 ( 0.537 0.011 4.656) 4.687 6.789 ( -0.456 -0.881 -0.971) 1.388 6.832 ( 0.471 0.411 0.835) 1.043 6.933 ( -1.455 0.649 -13.573) 13.666 7.332 ( -1.191 0.808 3.867) 4.126 7.548 ( 3.379 -0.892 -5.467) 6.489 7.782 ( -2.441 0.420 6.218) 6.693 7.863 ( 0.794 -1.152 4.715) 4.918 7.929 ( 0.516 0.616 7.893) 7.934 ======================= Grid point 46 (40/82) ======================= q-point: ( 0.60 -0.10 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( -7.298 1.057 -4.514) 8.645 1.961 ( -3.336 -0.593 3.283) 4.718 2.004 ( -5.034 2.568 -0.084) 5.652 2.075 ( -8.924 -3.218 2.469) 9.803 2.244 ( -2.816 0.587 -2.077) 3.548 2.301 ( -0.453 -3.870 1.640) 4.228 2.393 ( -1.635 5.054 -2.379) 5.820 2.466 ( -1.540 -0.153 -1.526) 2.174 2.628 ( 8.344 1.334 -1.160) 8.529 2.705 ( 9.319 -5.257 3.515) 11.262 2.828 ( 2.005 3.366 7.695) 8.635 2.886 ( 3.425 -1.898 -9.609) 10.376 3.039 ( -0.410 3.236 0.631) 3.323 3.055 ( -0.286 1.568 5.627) 5.848 3.384 ( 5.410 -1.096 1.838) 5.818 3.392 ( 5.618 -2.031 -0.896) 6.040 3.822 ( -1.771 0.618 -0.565) 1.959 3.882 ( 1.064 -4.134 -0.703) 4.326 4.242 ( -4.448 3.105 1.537) 5.638 4.295 ( -2.746 -0.528 -1.941) 3.404 4.767 ( -1.999 2.850 1.591) 3.827 4.820 ( -0.191 -1.426 -4.393) 4.623 5.344 ( -0.159 0.578 -5.477) 5.510 5.369 ( 0.851 -1.432 5.476) 5.723 5.908 ( -2.071 0.958 -13.823) 14.010 5.932 ( -1.341 -0.962 14.150) 14.245 6.349 ( -9.782 0.397 -7.476) 12.318 6.357 ( -9.814 -0.274 7.198) 12.174 6.923 ( 7.674 -0.020 -0.615) 7.698 6.924 ( 8.023 -0.110 0.920) 8.076 7.218 ( 3.816 1.023 -6.504) 7.610 7.242 ( 5.855 -0.894 4.317) 7.329 7.617 ( -1.369 3.334 4.390) 5.680 7.707 ( 1.851 -4.210 -2.654) 5.310 7.841 ( 1.862 1.673 1.743) 3.050 7.870 ( 3.061 -0.897 -1.564) 3.552 ======================= Grid point 47 (41/82) ======================= q-point: ( 0.48 -0.10 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -12.940 -0.529 14.694) 19.586 1.644 ( -8.671 4.246 14.544) 17.457 1.926 ( -2.496 -3.355 -1.982) 4.627 2.118 ( 0.969 3.003 -2.088) 3.784 2.207 ( -1.339 -4.702 -0.898) 4.971 2.286 ( -3.080 -0.350 -2.747) 4.141 2.366 ( -1.515 -1.344 -0.543) 2.097 2.561 ( -1.870 -0.869 -4.183) 4.663 2.663 ( -0.509 3.788 11.485) 12.104 2.699 ( -1.649 1.603 5.378) 5.849 2.834 ( 8.479 4.968 -0.126) 9.828 2.904 ( 5.248 1.071 2.624) 5.965 2.997 ( -4.155 -0.923 -3.397) 5.446 3.190 ( 5.240 5.584 -4.702) 8.986 3.428 ( 6.262 -0.031 2.617) 6.787 3.630 ( 4.074 1.382 -8.214) 9.273 3.811 ( -0.554 1.607 -0.744) 1.856 3.945 ( 1.650 -5.336 -3.145) 6.410 4.128 ( -3.354 -3.217 0.977) 4.749 4.308 ( -2.739 -0.801 -4.653) 5.458 4.608 ( -4.511 -0.254 8.216) 9.377 4.919 ( 0.307 -3.864 -4.659) 6.061 5.275 ( 2.672 -1.683 6.624) 7.338 5.443 ( 0.194 0.660 -2.852) 2.934 5.722 ( -0.051 0.325 5.301) 5.311 6.035 ( -6.233 -0.008 1.665) 6.451 6.155 ( -4.619 1.010 -12.143) 13.032 6.316 ( -8.155 -0.175 -7.925) 11.372 6.936 ( 4.398 1.106 6.457) 7.890 7.050 ( 3.371 -1.244 1.631) 3.946 7.301 ( 9.806 -4.222 5.791) 12.146 7.352 ( 4.561 0.672 0.413) 4.629 7.623 ( 4.645 5.597 2.185) 7.594 7.745 ( -1.543 -3.907 -3.044) 5.187 7.851 ( -0.217 1.766 -1.827) 2.550 8.044 ( 4.129 -0.478 -5.715) 7.066 ======================= Grid point 49 (42/82) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.000 0.000 -22.195) 22.195 1.026 ( -0.000 0.000 -24.673) 24.673 1.558 ( -0.000 0.000 -37.583) 37.583 2.113 ( 0.000 -0.000 8.036) 8.036 2.152 ( 0.000 -0.000 0.754) 0.754 2.290 ( 0.000 -0.000 1.274) 1.274 2.384 ( 0.000 -0.000 7.734) 7.734 2.439 ( 0.000 -0.000 2.438) 2.438 2.617 ( -0.000 0.000 -4.697) 4.697 2.734 ( -0.000 0.000 -2.684) 2.684 2.740 ( 0.000 -0.000 5.124) 5.124 2.923 ( -0.000 0.000 -1.771) 1.771 3.109 ( -0.000 0.000 -5.251) 5.251 3.329 ( 0.000 -0.000 4.998) 4.998 3.457 ( -0.000 0.000 -1.526) 1.526 3.804 ( 0.000 -0.000 0.375) 0.375 3.929 ( 0.000 -0.000 2.380) 2.380 3.954 ( 0.000 -0.000 6.787) 6.787 4.185 ( 0.000 -0.000 0.507) 0.507 4.255 ( -0.000 0.000 -13.008) 13.008 4.473 ( 0.000 -0.000 8.814) 8.814 5.038 ( 0.000 -0.000 2.371) 2.371 5.280 ( -0.000 0.000 -6.545) 6.545 5.321 ( -0.000 0.000 -6.318) 6.318 5.691 ( 0.000 -0.000 0.599) 0.599 6.130 ( 0.000 -0.000 8.969) 8.969 6.232 ( 0.000 -0.000 13.932) 13.932 6.312 ( 0.000 -0.000 9.919) 9.919 6.968 ( -0.000 0.000 -2.818) 2.818 7.022 ( -0.000 0.000 -2.833) 2.833 7.444 ( -0.000 0.000 -7.873) 7.873 7.479 ( -0.000 0.000 -9.137) 9.137 7.635 ( 0.000 -0.000 4.511) 4.511 7.773 ( 0.000 -0.000 3.441) 3.441 7.845 ( 0.000 -0.000 2.771) 2.771 8.208 ( -0.000 0.000 -1.277) 1.277 ======================= Grid point 50 (43/82) ======================= q-point: (-0.25 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 11.675 0.000 -19.218) 22.487 1.473 ( 2.707 0.000 -18.657) 18.852 1.958 ( 0.632 -0.000 6.449) 6.480 2.103 ( -1.878 -0.000 2.293) 2.964 2.246 ( 0.613 0.000 -6.219) 6.249 2.254 ( 1.935 -0.000 7.413) 7.661 2.283 ( 4.380 0.000 -12.008) 12.782 2.465 ( 7.124 0.000 -3.565) 7.966 2.587 ( -0.844 -0.000 8.321) 8.364 2.708 ( -2.743 0.000 -9.125) 9.528 2.858 ( 5.798 0.000 -1.610) 6.018 2.895 ( -5.517 -0.000 -0.970) 5.602 3.134 ( -7.240 0.000 -4.529) 8.540 3.184 ( -2.323 -0.000 7.035) 7.408 3.488 ( -2.478 0.000 -4.117) 4.805 3.721 ( -5.343 -0.000 7.324) 9.066 3.797 ( -0.351 -0.000 0.354) 0.498 3.943 ( 3.492 -0.000 3.908) 5.241 4.195 ( 2.065 0.000 0.171) 2.072 4.294 ( -0.571 -0.000 7.092) 7.115 4.522 ( 2.829 0.000 -8.397) 8.860 4.961 ( 0.074 -0.000 6.477) 6.478 5.364 ( -3.472 0.000 -5.638) 6.621 5.436 ( 0.559 0.000 -0.809) 0.983 5.704 ( 0.551 0.000 -3.893) 3.932 5.963 ( 1.045 -0.000 2.709) 2.903 6.054 ( 4.315 -0.000 11.252) 12.051 6.182 ( 5.833 -0.000 9.383) 11.048 6.992 ( -2.948 0.000 -3.670) 4.707 7.080 ( 0.851 0.000 -2.019) 2.191 7.458 ( -6.938 -0.000 1.041) 7.016 7.570 ( -1.222 0.000 -0.848) 1.488 7.581 ( -8.013 0.000 -8.030) 11.344 7.754 ( 2.422 -0.000 1.779) 3.005 7.805 ( 1.340 -0.000 1.834) 2.271 8.152 ( -4.407 -0.000 2.582) 5.108 ======================= Grid point 51 (44/82) ======================= q-point: (-0.37 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 6.205 0.000 -1.190) 6.318 1.841 ( 12.028 0.000 -6.585) 13.713 1.934 ( 1.387 0.000 -3.681) 3.934 2.006 ( 0.171 -0.000 4.743) 4.746 2.208 ( 5.314 -0.000 4.333) 6.857 2.214 ( 2.084 -0.000 4.420) 4.887 2.390 ( -0.104 0.000 -2.102) 2.105 2.431 ( 0.400 -0.000 5.376) 5.391 2.763 ( -7.400 -0.000 1.031) 7.471 2.778 ( 1.013 0.000 -5.941) 6.027 2.943 ( -0.851 0.000 -6.669) 6.723 2.947 ( 1.968 -0.000 2.551) 3.222 3.015 ( -10.575 -0.000 -2.709) 10.916 3.048 ( -1.119 0.000 -8.134) 8.211 3.499 ( -5.712 0.000 -4.823) 7.476 3.525 ( -5.195 -0.000 1.586) 5.431 3.788 ( 0.850 0.000 0.133) 0.861 3.930 ( 1.864 -0.000 2.718) 3.296 4.173 ( 1.961 -0.000 6.077) 6.385 4.251 ( 2.275 0.000 -1.131) 2.541 4.662 ( 2.241 0.000 -1.863) 2.914 4.811 ( 1.881 -0.000 10.189) 10.361 5.347 ( -1.404 -0.000 6.389) 6.542 5.413 ( -1.595 0.000 -5.528) 5.753 5.856 ( 1.571 -0.000 10.412) 10.530 5.902 ( 3.148 0.000 -12.212) 12.611 6.164 ( 8.591 -0.000 7.234) 11.231 6.178 ( 8.767 0.000 -6.495) 10.911 7.001 ( -2.595 0.000 -2.414) 3.545 7.063 ( -4.334 -0.000 2.390) 4.949 7.298 ( -6.068 -0.000 4.781) 7.726 7.455 ( -11.431 -0.000 -0.508) 11.442 7.531 ( 0.796 0.000 -0.471) 0.925 7.792 ( 0.299 0.000 -2.646) 2.663 7.848 ( -2.343 0.000 -5.411) 5.896 7.971 ( -5.614 -0.000 4.635) 7.280 ======================= Grid point 52 (45/82) ======================= q-point: ( 0.50 -0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 5.844 -0.000 5.449) 7.990 1.879 ( 2.704 -0.000 5.817) 6.415 2.055 ( 9.255 -0.000 7.523) 11.927 2.062 ( 4.368 0.000 -2.014) 4.810 2.157 ( 3.139 -0.000 8.010) 8.603 2.210 ( 5.712 -0.000 6.756) 8.847 2.450 ( -2.793 0.000 -4.368) 5.185 2.475 ( -1.474 0.000 -8.089) 8.222 2.607 ( -5.237 -0.000 4.097) 6.649 2.708 ( -4.384 -0.000 6.185) 7.581 2.821 ( -4.259 0.000 -1.730) 4.597 2.949 ( -4.476 0.000 -6.822) 8.159 2.967 ( -3.971 0.000 -3.398) 5.226 3.281 ( -5.138 0.000 -9.669) 10.949 3.455 ( -4.819 0.000 -3.145) 5.755 3.507 ( -2.023 0.000 -7.414) 7.685 3.851 ( 3.361 0.000 -2.561) 4.226 3.899 ( -0.001 -0.000 2.717) 2.717 4.164 ( 4.845 -0.000 2.002) 5.242 4.295 ( -0.641 0.000 -1.006) 1.193 4.671 ( 4.933 -0.000 11.174) 12.215 4.749 ( 4.785 0.000 -2.060) 5.209 5.187 ( 0.330 -0.000 9.120) 9.126 5.487 ( -0.891 0.000 -3.695) 3.801 5.719 ( -0.279 -0.000 4.349) 4.358 6.174 ( 8.024 -0.000 3.231) 8.650 6.257 ( 2.648 0.000 -11.075) 11.387 6.481 ( 9.925 0.000 -5.577) 11.385 6.865 ( -4.677 -0.000 7.885) 9.168 6.929 ( -7.258 -0.000 0.813) 7.303 7.001 ( -8.872 -0.000 7.896) 11.876 7.312 ( -2.200 0.000 -0.921) 2.385 7.679 ( 5.903 0.000 -5.330) 7.953 7.699 ( -7.578 -0.000 5.771) 9.525 7.870 ( 0.497 0.000 -5.117) 5.141 7.982 ( -3.868 0.000 -9.945) 10.671 ======================= Grid point 54 (46/82) ======================= q-point: ( 0.38 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( -5.094 -0.000 5.220) 7.294 1.840 ( 2.102 -0.000 2.759) 3.468 1.937 ( -4.771 -0.000 11.168) 12.145 2.037 ( 4.642 -0.000 7.590) 8.897 2.147 ( 5.711 -0.000 10.675) 12.106 2.155 ( 7.593 -0.000 4.678) 8.919 2.423 ( -5.550 0.000 -2.610) 6.134 2.496 ( -3.667 0.000 -4.939) 6.151 2.559 ( 3.176 -0.000 2.722) 4.182 2.633 ( -2.110 0.000 -8.044) 8.316 2.838 ( -2.312 0.000 -1.660) 2.847 2.970 ( -7.497 0.000 -7.561) 10.648 2.990 ( 0.126 0.000 -2.905) 2.908 3.250 ( -5.481 -0.000 -0.802) 5.539 3.399 ( -4.479 -0.000 1.337) 4.674 3.645 ( 2.294 0.000 -3.430) 4.127 3.856 ( -1.038 0.000 -1.015) 1.452 4.021 ( 3.103 0.000 -7.902) 8.489 4.241 ( 2.891 0.000 -1.825) 3.419 4.260 ( -0.427 -0.000 3.047) 3.077 4.587 ( 4.034 -0.000 5.942) 7.182 4.947 ( 6.407 0.000 -6.832) 9.366 5.025 ( 1.879 -0.000 9.656) 9.837 5.505 ( -1.381 0.000 -0.608) 1.509 5.688 ( -0.898 0.000 -1.778) 1.992 6.118 ( 0.049 -0.000 8.791) 8.791 6.525 ( -0.705 0.000 -12.256) 12.277 6.575 ( -0.872 -0.000 10.217) 10.254 6.756 ( 0.945 0.000 0.228) 0.972 6.804 ( 3.645 0.000 0.575) 3.690 6.821 ( -0.305 -0.000 0.640) 0.709 7.350 ( 2.115 0.000 -0.331) 2.141 7.468 ( -4.999 -0.000 4.338) 6.619 7.868 ( 3.256 0.000 -4.147) 5.272 8.006 ( 1.915 0.000 -6.269) 6.555 8.089 ( -5.130 0.000 -9.489) 10.787 ======================= Grid point 55 (47/82) ======================= q-point: ( 0.25 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -20.618 -0.000 10.743) 23.249 1.437 ( -16.722 -0.000 7.036) 18.142 1.897 ( -11.006 -0.000 5.026) 12.099 2.005 ( 5.586 0.000 -2.175) 5.994 2.121 ( 7.479 -0.000 5.944) 9.553 2.221 ( 12.231 -0.000 5.793) 13.534 2.387 ( -3.663 0.000 -1.935) 4.142 2.474 ( -6.789 -0.000 -1.463) 6.945 2.627 ( 7.543 0.000 1.801) 7.755 2.720 ( -3.215 0.000 -4.802) 5.779 2.755 ( -6.384 -0.000 -0.703) 6.422 2.956 ( -6.562 0.000 -4.574) 7.999 3.095 ( 5.878 0.000 -2.650) 6.448 3.136 ( -5.891 -0.000 0.789) 5.943 3.310 ( 2.736 -0.000 3.948) 4.804 3.738 ( 4.481 0.000 -0.636) 4.526 3.895 ( -1.667 0.000 -4.319) 4.630 4.164 ( -0.898 -0.000 5.861) 5.930 4.169 ( 1.731 0.000 -1.989) 2.637 4.339 ( -2.307 0.000 -6.380) 6.784 4.629 ( 2.230 0.000 -3.696) 4.317 4.910 ( 5.042 -0.000 8.740) 10.090 5.153 ( 0.184 0.000 -4.992) 4.995 5.450 ( -3.012 -0.000 2.887) 4.172 5.729 ( -0.818 0.000 -3.430) 3.526 5.994 ( 2.537 -0.000 1.429) 2.912 6.375 ( 0.635 -0.000 10.384) 10.403 6.679 ( -2.360 0.000 -7.073) 7.457 6.740 ( -1.494 0.000 -4.618) 4.853 6.835 ( 3.556 -0.000 3.238) 4.809 6.931 ( 7.996 -0.000 4.721) 9.286 7.328 ( -1.799 -0.000 -0.070) 1.801 7.429 ( 3.648 0.000 1.124) 3.817 7.951 ( -0.166 0.000 -1.788) 1.796 8.122 ( -6.081 0.000 -4.854) 7.781 8.140 ( 1.094 0.000 -3.966) 4.114 ======================= Grid point 56 (48/82) ======================= q-point: ( 0.13 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -23.658 -0.000 0.000) 23.658 0.987 ( -22.623 -0.000 0.000) 22.623 1.382 ( -31.615 -0.000 0.000) 31.615 2.096 ( 2.621 0.000 -0.000) 2.621 2.184 ( 5.603 0.000 -0.000) 5.603 2.342 ( -2.702 -0.000 0.000) 2.702 2.418 ( -0.826 -0.000 0.000) 0.826 2.443 ( 14.835 0.000 -0.000) 14.835 2.647 ( -6.201 -0.000 0.000) 6.201 2.686 ( -4.022 -0.000 0.000) 4.022 2.733 ( 3.069 0.000 -0.000) 3.069 2.900 ( -1.581 -0.000 0.000) 1.581 3.019 ( -5.837 -0.000 0.000) 5.837 3.274 ( 7.191 0.000 -0.000) 7.191 3.351 ( 6.114 0.000 -0.000) 6.114 3.842 ( 5.181 0.000 -0.000) 5.181 3.911 ( -2.551 -0.000 0.000) 2.551 4.040 ( -4.081 -0.000 0.000) 4.081 4.195 ( -0.521 -0.000 0.000) 0.521 4.315 ( -6.673 -0.000 0.000) 6.673 4.705 ( -0.631 -0.000 0.000) 0.631 4.943 ( 8.113 0.000 -0.000) 8.113 5.147 ( -3.324 -0.000 0.000) 3.324 5.317 ( -5.717 -0.000 0.000) 5.717 5.750 ( -1.074 -0.000 0.000) 1.074 6.138 ( 8.487 0.000 -0.000) 8.487 6.235 ( -1.370 -0.000 0.000) 1.370 6.699 ( -3.189 -0.000 0.000) 3.189 6.853 ( 3.351 0.000 -0.000) 3.351 6.872 ( 2.231 0.000 -0.000) 2.231 6.919 ( 4.172 0.000 -0.000) 4.172 7.295 ( -2.174 -0.000 0.000) 2.174 7.519 ( 6.439 0.000 -0.000) 6.439 7.946 ( -1.560 -0.000 0.000) 1.560 8.047 ( -6.277 -0.000 0.000) 6.277 8.183 ( -0.517 -0.000 0.000) 0.517 ======================= Grid point 58 (49/82) ======================= q-point: ( 0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -0.000 10.590 9.449) 14.193 1.638 ( -0.000 2.658 6.371) 6.903 1.809 ( 0.000 0.493 9.081) 9.094 2.033 ( 0.000 -7.379 6.429) 9.787 2.085 ( 0.000 -6.137 -2.618) 6.672 2.287 ( -0.000 0.139 -0.745) 0.758 2.368 ( -0.000 6.275 -4.943) 7.988 2.392 ( 0.000 -3.153 -7.320) 7.970 2.675 ( -0.000 9.773 13.000) 16.264 2.802 ( -0.000 1.490 4.484) 4.725 2.889 ( -0.000 -0.931 -7.681) 7.737 3.010 ( 0.000 -1.084 0.663) 1.271 3.197 ( -0.000 4.552 -0.301) 4.562 3.344 ( -0.000 2.058 -11.247) 11.434 3.670 ( 0.000 -4.874 -2.549) 5.501 3.731 ( -0.000 5.107 -3.024) 5.935 3.832 ( -0.000 2.023 2.196) 2.986 3.841 ( 0.000 -6.780 -5.903) 8.989 3.947 ( 0.000 0.708 6.364) 6.403 4.188 ( -0.000 -1.120 -6.611) 6.705 4.497 ( 0.000 -1.232 16.058) 16.105 4.793 ( 0.000 -7.224 -0.438) 7.237 5.287 ( 0.000 -2.665 8.263) 8.682 5.428 ( 0.000 0.288 4.603) 4.612 5.780 ( -0.000 1.611 0.413) 1.663 5.998 ( -0.000 0.374 -5.318) 5.331 6.004 ( -0.000 0.356 -12.854) 12.859 6.125 ( -0.000 -0.023 -9.148) 9.148 7.040 ( 0.000 -0.736 1.827) 1.970 7.068 ( -0.000 1.333 1.869) 2.295 7.405 ( 0.000 -1.926 4.193) 4.614 7.454 ( 0.000 -4.004 7.702) 8.681 7.653 ( 0.000 -1.665 4.159) 4.480 7.852 ( -0.000 1.239 -3.171) 3.405 7.921 ( -0.000 4.216 6.451) 7.706 8.098 ( -0.000 -0.216 -9.134) 9.137 ======================= Grid point 59 (50/82) ======================= q-point: ( 0.40 -0.15 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 5.152 15.031 8.809) 18.167 1.370 ( 2.844 9.272 17.637) 20.128 1.742 ( 2.362 -5.783 3.131) 6.987 1.904 ( 5.375 -3.480 11.052) 12.773 2.085 ( 0.440 -8.804 2.313) 9.113 2.184 ( -4.996 -5.439 3.563) 8.199 2.476 ( 5.596 8.803 8.228) 13.285 2.524 ( -0.131 7.791 -9.108) 11.987 2.653 ( 3.551 1.474 -7.268) 8.222 2.762 ( -2.171 0.004 -2.677) 3.447 2.965 ( -2.761 2.445 0.774) 3.768 3.044 ( 1.362 2.355 -6.066) 6.648 3.153 ( -5.326 4.178 -1.517) 6.937 3.452 ( 1.101 7.638 -0.202) 7.720 3.575 ( -8.321 2.978 1.806) 9.021 3.772 ( 1.845 -4.772 2.091) 5.527 3.821 ( -1.295 0.338 -3.048) 3.329 3.943 ( -2.063 -4.686 -4.867) 7.065 3.992 ( 4.464 -1.680 -5.358) 7.173 4.218 ( 2.529 -1.765 13.931) 14.268 4.350 ( 2.076 -3.417 -6.990) 8.052 4.783 ( 1.537 -9.903 0.886) 10.061 5.102 ( -1.713 -3.840 9.044) 9.973 5.367 ( 4.548 -0.022 5.667) 7.266 5.778 ( -2.195 2.350 -2.571) 4.117 6.077 ( -3.978 0.368 -7.668) 8.646 6.340 ( 4.980 0.215 -11.262) 12.316 6.346 ( 4.193 -0.014 -10.831) 11.614 6.897 ( -8.171 -1.142 11.404) 14.075 7.000 ( -0.017 -0.456 2.820) 2.857 7.184 ( -2.932 -5.340 11.548) 13.057 7.384 ( 2.177 1.244 3.596) 4.384 7.545 ( 1.084 -3.328 4.603) 5.782 7.787 ( -4.170 1.977 2.850) 5.424 7.917 ( 1.290 1.157 -2.867) 3.350 8.265 ( -0.869 2.510 -9.104) 9.484 ======================= Grid point 60 (51/82) ======================= q-point: ( 0.27 -0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 11.424 13.314 6.733) 18.791 1.339 ( 13.367 10.126 7.042) 18.188 1.755 ( 3.955 -5.641 2.107) 7.205 1.860 ( 7.404 0.752 5.273) 9.120 2.010 ( -3.971 -9.520 4.420) 11.222 2.038 ( 0.170 -6.045 3.410) 6.943 2.452 ( 4.081 2.545 4.009) 6.261 2.626 ( -2.895 6.192 -3.917) 7.878 2.764 ( -2.316 3.075 -5.517) 6.727 2.870 ( 1.394 -3.097 -4.890) 5.954 2.894 ( -2.846 5.225 0.541) 5.974 3.004 ( -6.345 7.692 1.371) 10.065 3.214 ( 0.228 1.057 -5.320) 5.429 3.356 ( -6.705 7.985 1.962) 10.610 3.474 ( 1.170 7.167 1.659) 7.449 3.785 ( 1.483 -0.666 -0.597) 1.732 3.815 ( -6.434 -9.420 -1.851) 11.557 3.950 ( 0.428 -1.916 0.908) 2.163 4.077 ( 5.158 -2.167 7.695) 9.513 4.227 ( 6.224 -1.328 -7.335) 9.710 4.521 ( 0.521 -3.870 -7.898) 8.811 4.854 ( 5.069 -8.012 0.403) 9.490 4.892 ( -1.522 -4.912 7.486) 9.082 5.367 ( 5.843 -0.016 5.139) 7.781 5.801 ( -2.322 2.412 -3.868) 5.116 6.120 ( -5.467 0.876 -5.271) 7.645 6.423 ( -2.261 0.413 13.150) 13.349 6.607 ( 2.708 -1.835 -6.697) 7.453 6.647 ( 2.685 -0.892 -7.284) 7.814 6.903 ( -3.017 -0.071 4.468) 5.392 6.947 ( -2.649 -3.113 7.926) 8.918 7.328 ( -0.691 0.766 0.360) 1.092 7.542 ( -1.175 2.911 3.797) 4.927 7.726 ( 4.861 -4.834 -0.661) 6.887 8.016 ( 2.538 1.352 -3.032) 4.179 8.381 ( -2.823 3.230 -5.901) 7.296 ======================= Grid point 61 (52/82) ======================= q-point: ( 0.15 -0.15 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 13.483 11.688 0.000) 17.844 1.534 ( 11.055 5.360 0.000) 12.286 1.793 ( 2.831 -4.745 -0.000) 5.525 1.849 ( -7.672 -5.350 -0.000) 9.353 1.997 ( -0.310 -3.163 -0.000) 3.178 1.998 ( 8.105 -3.713 0.000) 8.915 2.482 ( 2.860 -3.599 -0.000) 4.597 2.579 ( -4.345 3.261 0.000) 5.432 2.796 ( -5.867 8.986 0.000) 10.731 2.854 ( -3.480 4.121 0.000) 5.394 2.870 ( 2.726 3.344 0.000) 4.315 2.922 ( -1.338 -3.587 -0.000) 3.828 3.215 ( -6.234 5.141 0.000) 8.081 3.239 ( -1.665 0.662 -0.000) 1.792 3.512 ( 0.860 7.383 0.000) 7.433 3.657 ( -5.736 -9.605 -0.000) 11.187 3.873 ( 2.986 -1.084 0.000) 3.177 3.949 ( 1.658 -0.161 0.000) 1.665 4.090 ( 3.291 0.222 0.000) 3.299 4.416 ( 3.754 -0.446 0.000) 3.781 4.675 ( -1.453 -6.081 -0.000) 6.253 4.687 ( 1.302 -0.657 -0.000) 1.458 5.029 ( 8.386 -4.822 -0.000) 9.673 5.408 ( 4.154 -0.149 0.000) 4.157 5.805 ( -1.534 1.217 0.000) 1.958 6.038 ( -7.313 1.368 -0.000) 7.440 6.281 ( 0.716 0.350 0.000) 0.797 6.743 ( 1.740 0.055 0.000) 1.740 6.756 ( -1.020 0.053 -0.000) 1.022 6.794 ( 0.275 -2.135 -0.000) 2.152 6.823 ( -1.425 -1.076 -0.000) 1.785 7.346 ( 0.653 0.367 0.000) 0.750 7.418 ( -4.184 0.905 -0.000) 4.280 7.882 ( 7.468 -3.696 0.000) 8.333 8.094 ( 1.898 1.685 0.000) 2.538 8.369 ( -4.161 2.717 0.000) 4.970 ======================= Grid point 66 (53/82) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -0.000 18.464 -0.000) 18.464 0.482 ( -0.000 20.359 -0.000) 20.359 0.871 ( -0.000 37.644 -0.000) 37.644 1.906 ( 0.000 -12.568 0.000) 12.568 2.183 ( 0.000 -8.557 0.000) 8.557 2.314 ( 0.000 -1.921 0.000) 1.921 2.335 ( 0.000 -9.570 0.000) 9.570 2.545 ( -0.000 13.339 -0.000) 13.339 2.676 ( -0.000 4.937 -0.000) 4.937 2.778 ( -0.000 8.081 -0.000) 8.081 2.876 ( 0.000 -0.135 0.000) 0.135 3.011 ( -0.000 3.835 -0.000) 3.835 3.022 ( -0.000 10.950 -0.000) 10.950 3.416 ( 0.000 -1.803 0.000) 1.803 3.486 ( -0.000 4.795 -0.000) 4.795 3.840 ( -0.000 0.151 -0.000) 0.151 3.859 ( 0.000 -3.831 0.000) 3.831 3.952 ( 0.000 -3.239 0.000) 3.239 4.075 ( -0.000 0.634 -0.000) 0.634 4.629 ( 0.000 -16.440 0.000) 16.440 4.664 ( 0.000 -1.807 0.000) 1.807 4.951 ( 0.000 -10.243 0.000) 10.243 5.045 ( 0.000 -6.322 0.000) 6.322 5.176 ( 0.000 -0.163 0.000) 0.163 5.827 ( -0.000 7.422 -0.000) 7.422 6.215 ( -0.000 0.812 -0.000) 0.812 6.344 ( 0.000 -0.573 0.000) 0.573 6.557 ( -0.000 0.721 -0.000) 0.721 6.612 ( -0.000 1.503 -0.000) 1.503 6.877 ( 0.000 -3.085 0.000) 3.085 6.940 ( 0.000 -0.331 0.000) 0.331 7.256 ( -0.000 1.654 -0.000) 1.654 7.281 ( -0.000 2.580 -0.000) 2.580 7.843 ( 0.000 -0.856 0.000) 0.856 7.926 ( -0.000 1.661 -0.000) 1.661 8.479 ( -0.000 0.319 -0.000) 0.319 ======================= Grid point 69 (54/82) ======================= q-point: (-0.21 -0.17 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 9.496 1.641 -9.651) 13.638 1.845 ( 10.610 -2.831 -11.740) 16.075 1.988 ( 4.366 -0.683 -1.631) 4.710 2.108 ( 0.081 3.245 -0.721) 3.325 2.248 ( 2.577 -5.087 2.366) 6.174 2.319 ( -0.249 -0.334 1.035) 1.116 2.409 ( 3.246 -0.826 -0.054) 3.350 2.559 ( -4.944 2.498 -10.238) 11.641 2.577 ( -5.518 4.876 3.706) 8.244 2.649 ( -4.202 -5.437 2.130) 7.194 2.719 ( -3.774 1.268 2.272) 4.584 2.903 ( 2.994 5.846 -6.253) 9.069 3.059 ( -1.097 0.632 5.548) 5.691 3.107 ( 0.233 3.854 2.800) 4.770 3.316 ( -4.913 -3.420 -0.176) 5.989 3.566 ( -2.409 2.150 11.185) 11.642 3.828 ( 1.182 0.813 0.176) 1.445 3.902 ( -2.396 -5.656 1.684) 6.369 4.191 ( 3.106 -0.091 -2.044) 3.719 4.360 ( 2.238 1.928 3.078) 4.266 4.683 ( 2.724 -1.215 -7.038) 7.644 4.899 ( -1.870 -2.645 4.176) 5.285 5.237 ( -1.393 -0.724 -7.598) 7.758 5.440 ( 0.146 0.361 3.851) 3.871 5.723 ( -0.092 -0.378 -6.705) 6.717 6.177 ( 7.440 0.097 3.105) 8.063 6.237 ( 4.214 0.461 4.943) 6.512 6.482 ( 8.957 0.046 6.182) 10.883 6.856 ( -3.838 0.361 -6.723) 7.750 6.922 ( -8.557 0.018 -1.135) 8.632 7.086 ( -11.766 -2.243 -6.938) 13.842 7.328 ( 0.990 -0.504 1.801) 2.117 7.545 ( -2.866 3.929 -3.270) 5.860 7.782 ( 1.923 -3.198 5.349) 6.522 7.852 ( 0.006 0.879 3.530) 3.638 7.967 ( -3.687 0.623 6.851) 7.805 ======================= Grid point 70 (55/82) ======================= q-point: ( 0.67 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 0.519 0.677 -3.180) 3.292 1.985 ( -0.519 0.677 3.180) 3.292 2.154 ( -4.042 0.834 -1.617) 4.432 2.154 ( 4.042 0.834 1.617) 4.432 2.276 ( -0.401 -2.049 -7.210) 7.506 2.276 ( 0.401 -2.049 7.210) 7.506 2.443 ( -3.768 4.584 -3.940) 7.123 2.443 ( 3.768 4.584 3.940) 7.123 2.571 ( -3.330 -5.590 -3.213) 7.256 2.571 ( 3.330 -5.590 3.213) 7.256 2.823 ( 1.484 1.434 -12.149) 12.324 2.823 ( -1.484 1.434 12.149) 12.324 3.050 ( -0.440 2.987 -5.642) 6.399 3.050 ( 0.440 2.987 5.642) 6.399 3.332 ( 0.218 -2.656 -7.456) 7.918 3.332 ( -0.218 -2.656 7.456) 7.918 3.856 ( -1.222 -1.988 -0.694) 2.434 3.856 ( 1.222 -1.988 0.694) 2.434 4.306 ( 0.547 2.444 -4.202) 4.892 4.306 ( -0.547 2.444 4.202) 4.892 4.804 ( 0.492 0.089 -3.158) 3.197 4.804 ( -0.492 0.089 3.158) 3.197 5.355 ( -0.698 -0.496 -6.166) 6.225 5.355 ( 0.698 -0.496 6.166) 6.225 5.938 ( -0.755 -0.068 -15.331) 15.350 5.938 ( 0.755 -0.068 15.331) 15.350 6.480 ( -0.516 0.078 -8.286) 8.302 6.480 ( 0.516 0.078 8.286) 8.302 6.810 ( -0.203 -0.281 -1.200) 1.249 6.810 ( 0.203 -0.281 1.200) 1.249 7.185 ( -0.052 0.691 -11.491) 11.512 7.185 ( 0.052 0.691 11.491) 11.512 7.661 ( 2.809 -0.543 -6.360) 6.974 7.661 ( -2.809 -0.543 6.360) 6.974 7.831 ( 0.310 0.094 -1.887) 1.915 7.831 ( -0.310 0.094 1.887) 1.915 ======================= Grid point 75 (56/82) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -0.000 0.000 -20.759) 20.759 1.453 ( -0.000 0.000 -19.708) 19.708 1.954 ( 0.000 -0.000 7.839) 7.839 2.121 ( 0.000 -0.000 2.736) 2.736 2.208 ( -0.000 0.000 -29.061) 29.061 2.236 ( 0.000 -0.000 7.713) 7.713 2.266 ( 0.000 -0.000 1.223) 1.223 2.393 ( 0.000 -0.000 1.363) 1.363 2.606 ( 0.000 -0.000 8.819) 8.819 2.736 ( -0.000 0.000 -8.403) 8.403 2.787 ( -0.000 0.000 -2.672) 2.672 2.949 ( -0.000 0.000 -1.165) 1.165 3.204 ( 0.000 -0.000 8.167) 8.167 3.209 ( -0.000 0.000 -4.885) 4.885 3.513 ( -0.000 0.000 -4.565) 4.565 3.792 ( 0.000 -0.000 9.679) 9.679 3.802 ( -0.000 0.000 -0.012) 0.012 3.888 ( 0.000 -0.000 1.791) 1.791 4.174 ( 0.000 -0.000 0.577) 0.577 4.296 ( 0.000 -0.000 9.616) 9.616 4.499 ( -0.000 0.000 -11.694) 11.694 4.961 ( 0.000 -0.000 6.451) 6.451 5.402 ( -0.000 0.000 -5.901) 5.901 5.426 ( -0.000 0.000 -3.406) 3.406 5.700 ( -0.000 0.000 -2.150) 2.150 5.983 ( 0.000 -0.000 5.071) 5.071 5.986 ( 0.000 -0.000 11.087) 11.087 6.120 ( 0.000 -0.000 9.675) 9.675 7.022 ( -0.000 0.000 -2.396) 2.396 7.069 ( -0.000 0.000 -1.984) 1.984 7.544 ( 0.000 -0.000 4.891) 4.891 7.573 ( -0.000 0.000 -4.004) 4.004 7.665 ( -0.000 0.000 -10.529) 10.529 7.723 ( 0.000 -0.000 0.330) 0.330 7.784 ( 0.000 -0.000 3.524) 3.524 8.198 ( 0.000 -0.000 2.643) 2.643 ======================= Grid point 76 (57/82) ======================= q-point: (-0.31 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 8.964 0.000 -10.882) 14.099 1.698 ( 1.708 0.000 -1.492) 2.268 1.914 ( 0.609 0.000 -5.563) 5.597 2.024 ( -1.401 -0.000 6.644) 6.790 2.122 ( 3.447 -0.000 6.942) 7.751 2.210 ( -1.764 -0.000 2.761) 3.277 2.371 ( 2.340 0.000 -0.517) 2.397 2.434 ( -0.625 -0.000 5.434) 5.469 2.710 ( 4.452 0.000 -11.458) 12.293 2.846 ( 0.362 -0.000 2.294) 2.322 2.935 ( -2.351 0.000 -2.389) 3.352 2.968 ( -1.773 0.000 -11.102) 11.242 3.049 ( 1.131 0.000 -0.513) 1.242 3.195 ( -7.447 -0.000 -1.582) 7.614 3.591 ( -3.629 0.000 -6.255) 7.232 3.603 ( -2.808 -0.000 4.010) 4.895 3.792 ( -0.786 -0.000 0.081) 0.791 3.885 ( 2.291 -0.000 2.425) 3.336 4.135 ( 1.870 -0.000 8.651) 8.851 4.200 ( 2.683 0.000 -0.938) 2.843 4.650 ( -0.679 0.000 -3.936) 3.994 4.782 ( 0.971 -0.000 12.585) 12.622 5.383 ( -1.998 -0.000 5.884) 6.214 5.451 ( -2.258 0.000 -3.117) 3.849 5.835 ( 3.501 0.000 -9.413) 10.043 5.838 ( 0.429 -0.000 6.709) 6.723 6.031 ( 5.131 -0.000 5.260) 7.348 6.040 ( 5.510 0.000 -5.755) 7.967 7.036 ( -1.204 0.000 -0.954) 1.536 7.097 ( -0.109 -0.000 0.467) 0.480 7.408 ( -4.713 -0.000 3.525) 5.885 7.538 ( -0.991 -0.000 3.941) 4.064 7.640 ( -7.318 -0.000 2.233) 7.651 7.789 ( 0.059 0.000 -4.135) 4.136 7.875 ( -0.643 0.000 -9.525) 9.546 8.068 ( -3.987 -0.000 5.994) 7.199 ======================= Grid point 77 (58/82) ======================= q-point: ( 0.56 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 4.276 -0.000 3.264) 5.380 1.829 ( 2.362 -0.000 7.168) 7.547 1.867 ( 9.239 -0.000 8.569) 12.601 2.020 ( 0.595 0.000 -2.184) 2.264 2.082 ( 7.161 -0.000 9.101) 11.580 2.113 ( 0.672 -0.000 6.031) 6.069 2.472 ( 0.198 0.000 -7.590) 7.592 2.485 ( 0.579 0.000 -7.948) 7.969 2.706 ( -5.253 -0.000 3.234) 6.169 2.785 ( -3.122 -0.000 6.262) 6.997 2.921 ( -4.230 -0.000 -0.284) 4.240 2.967 ( 2.249 0.000 -5.420) 5.869 3.075 ( -7.420 0.000 -3.097) 8.040 3.369 ( -2.951 0.000 -16.240) 16.506 3.539 ( -3.407 0.000 -2.081) 3.992 3.577 ( -5.489 0.000 -2.230) 5.924 3.810 ( 0.691 0.000 -3.193) 3.267 3.875 ( 2.068 -0.000 3.008) 3.650 4.068 ( 5.013 -0.000 4.333) 6.626 4.287 ( 1.611 0.000 -2.605) 3.063 4.568 ( 5.066 -0.000 14.995) 15.828 4.682 ( 2.065 0.000 -0.708) 2.183 5.200 ( -1.594 -0.000 8.767) 8.910 5.489 ( 0.789 0.000 -1.833) 1.996 5.737 ( -1.598 -0.000 2.055) 2.603 6.028 ( 6.097 0.000 2.245) 6.497 6.190 ( 4.431 0.000 -13.284) 14.003 6.305 ( 8.231 0.000 -6.704) 10.615 6.962 ( -5.305 -0.000 8.737) 10.222 7.018 ( -1.975 -0.000 0.576) 2.058 7.177 ( -8.713 -0.000 6.864) 11.092 7.420 ( -8.190 -0.000 3.095) 8.755 7.564 ( 6.013 0.000 -2.519) 6.520 7.835 ( -6.477 -0.000 6.349) 9.070 7.865 ( 0.068 0.000 -4.555) 4.555 8.049 ( -3.016 0.000 -11.126) 11.527 ======================= Grid point 79 (59/82) ======================= q-point: ( 0.44 -0.19 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 4.742 -0.000 2.283) 5.263 1.780 ( 6.091 -0.000 4.183) 7.389 1.883 ( 8.889 -0.000 9.700) 13.157 1.993 ( 0.181 -0.000 8.497) 8.499 2.027 ( 7.548 -0.000 11.383) 13.658 2.058 ( 3.086 -0.000 1.993) 3.674 2.540 ( -5.346 0.000 -4.384) 6.914 2.564 ( -2.835 -0.000 4.893) 5.655 2.596 ( -6.656 0.000 -3.545) 7.541 2.669 ( -1.433 0.000 -7.915) 8.044 2.871 ( -2.349 0.000 -2.505) 3.434 3.035 ( -4.034 0.000 -3.089) 5.081 3.085 ( -3.314 0.000 -6.909) 7.663 3.383 ( -9.440 -0.000 -2.279) 9.711 3.496 ( -4.783 -0.000 0.453) 4.805 3.604 ( 1.974 0.000 -1.456) 2.453 3.859 ( 0.768 -0.000 0.324) 0.833 3.953 ( 3.941 0.000 -6.166) 7.318 4.162 ( 5.212 0.000 -3.378) 6.211 4.275 ( -0.871 -0.000 5.468) 5.537 4.475 ( 7.000 -0.000 5.440) 8.865 4.816 ( 6.848 0.000 -4.844) 8.389 5.008 ( -0.003 -0.000 9.656) 9.656 5.518 ( 0.629 -0.000 0.736) 0.969 5.712 ( -1.776 0.000 -2.628) 3.172 6.069 ( 3.581 -0.000 4.030) 5.391 6.510 ( 2.193 0.000 -12.004) 12.202 6.571 ( 6.771 0.000 -2.842) 7.343 6.635 ( -1.745 -0.000 12.267) 12.390 6.897 ( -5.932 -0.000 2.526) 6.448 6.919 ( -7.532 -0.000 3.066) 8.132 7.317 ( 0.219 0.000 -0.101) 0.241 7.586 ( -6.752 -0.000 5.784) 8.891 7.768 ( 7.100 0.000 -3.825) 8.064 7.978 ( 1.197 0.000 -5.858) 5.979 8.184 ( -4.718 0.000 -10.244) 11.279 ======================= Grid point 81 (60/82) ======================= q-point: ( 0.31 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -7.490 -0.000 7.139) 10.347 1.714 ( -12.922 -0.000 8.318) 15.367 1.855 ( 8.815 0.000 -1.316) 8.913 1.920 ( 7.978 -0.000 3.237) 8.610 1.996 ( 5.466 -0.000 5.310) 7.620 2.061 ( 4.807 -0.000 5.016) 6.947 2.475 ( -5.959 0.000 -2.377) 6.416 2.502 ( 4.658 -0.000 2.264) 5.179 2.618 ( -6.886 0.000 -7.091) 9.885 2.780 ( -2.729 0.000 -5.995) 6.587 2.858 ( -3.794 -0.000 -0.530) 3.831 3.021 ( 1.164 0.000 0.354) 1.216 3.098 ( -7.692 0.000 -5.741) 9.598 3.240 ( -5.722 -0.000 1.638) 5.952 3.322 ( -4.136 -0.000 5.212) 6.654 3.657 ( 4.041 0.000 0.758) 4.112 3.914 ( -0.138 0.000 -4.083) 4.085 4.109 ( 4.623 0.000 -0.991) 4.728 4.159 ( 1.227 -0.000 6.003) 6.127 4.354 ( 0.827 0.000 -8.335) 8.376 4.560 ( 4.458 0.000 -2.743) 5.234 4.844 ( 2.089 -0.000 9.351) 9.582 5.085 ( 7.058 0.000 -6.612) 9.672 5.484 ( -0.629 -0.000 2.426) 2.506 5.748 ( -1.304 0.000 -3.503) 3.737 5.989 ( -1.520 -0.000 4.454) 4.706 6.372 ( -0.317 -0.000 8.841) 8.847 6.704 ( -0.208 0.000 -6.384) 6.387 6.779 ( 1.876 0.000 -1.210) 2.232 6.792 ( 2.105 0.000 0.642) 2.201 6.799 ( -0.237 -0.000 1.492) 1.511 7.350 ( 1.109 0.000 0.083) 1.112 7.403 ( -2.564 -0.000 2.385) 3.501 7.926 ( 3.208 0.000 -1.936) 3.746 8.112 ( 1.778 0.000 -4.399) 4.744 8.237 ( -5.974 0.000 -5.599) 8.188 ======================= Grid point 82 (61/82) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -22.105 -0.000 0.000) 22.105 1.361 ( -16.374 -0.000 0.000) 16.374 1.854 ( -15.702 -0.000 0.000) 15.702 2.045 ( 2.650 0.000 -0.000) 2.650 2.057 ( 7.690 0.000 -0.000) 7.690 2.146 ( 15.726 0.000 -0.000) 15.726 2.407 ( -4.150 -0.000 0.000) 4.150 2.488 ( -7.997 -0.000 0.000) 7.997 2.610 ( 7.783 0.000 -0.000) 7.783 2.764 ( -5.882 -0.000 0.000) 5.882 2.767 ( -4.296 -0.000 0.000) 4.296 3.003 ( -7.737 -0.000 0.000) 7.737 3.125 ( -4.976 -0.000 0.000) 4.976 3.129 ( 7.832 0.000 -0.000) 7.832 3.260 ( 2.815 0.000 -0.000) 2.815 3.741 ( 5.248 0.000 -0.000) 5.248 3.951 ( -1.515 -0.000 0.000) 1.515 4.093 ( -1.393 -0.000 0.000) 1.393 4.180 ( 2.128 0.000 -0.000) 2.128 4.416 ( -3.640 -0.000 0.000) 3.640 4.712 ( -0.049 -0.000 0.000) 0.049 4.780 ( 8.625 0.000 -0.000) 8.625 5.204 ( -1.546 -0.000 0.000) 1.546 5.413 ( -3.943 -0.000 0.000) 3.943 5.768 ( -0.859 -0.000 0.000) 0.859 5.987 ( 6.241 0.000 -0.000) 6.241 6.262 ( -1.378 -0.000 0.000) 1.378 6.747 ( -1.818 -0.000 0.000) 1.818 6.799 ( 2.104 0.000 -0.000) 2.104 6.826 ( 2.441 0.000 -0.000) 2.441 6.844 ( 3.480 0.000 -0.000) 3.480 7.331 ( -1.476 -0.000 0.000) 1.476 7.417 ( 3.971 0.000 -0.000) 3.971 7.967 ( -0.331 -0.000 0.000) 0.331 8.169 ( -6.519 -0.000 0.000) 6.519 8.182 ( 0.749 0.000 -0.000) 0.749 ======================= Grid point 85 (62/82) ======================= q-point: ( 0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -0.000 15.957 10.238) 18.959 1.354 ( -0.000 9.375 18.414) 20.663 1.726 ( 0.000 -6.430 2.706) 6.976 1.836 ( 0.000 -1.739 13.370) 13.483 2.080 ( 0.000 -8.841 2.045) 9.074 2.266 ( 0.000 -3.352 1.666) 3.743 2.386 ( -0.000 8.365 8.478) 11.910 2.537 ( -0.000 9.009 -10.394) 13.755 2.605 ( -0.000 0.967 -6.966) 7.033 2.784 ( -0.000 0.899 -1.617) 1.850 2.994 ( -0.000 2.049 0.962) 2.264 3.031 ( -0.000 1.748 -7.165) 7.375 3.208 ( -0.000 4.183 -0.785) 4.256 3.437 ( -0.000 5.632 -0.076) 5.633 3.704 ( -0.000 6.885 4.339) 8.138 3.715 ( 0.000 -5.935 -1.547) 6.134 3.827 ( 0.000 -4.305 3.756) 5.713 3.930 ( -0.000 -1.802 -8.809) 8.992 3.983 ( -0.000 -2.040 -6.838) 7.136 4.196 ( 0.000 -2.070 14.366) 14.514 4.327 ( 0.000 -3.087 -7.984) 8.560 4.768 ( 0.000 -10.391 2.225) 10.627 5.120 ( 0.000 -4.027 9.078) 9.931 5.319 ( 0.000 -0.185 5.983) 5.986 5.802 ( -0.000 2.481 -2.313) 3.393 6.136 ( -0.000 0.092 -8.041) 8.041 6.272 ( -0.000 1.034 -14.521) 14.557 6.305 ( -0.000 -0.437 -9.557) 9.567 6.994 ( 0.000 -0.612 3.094) 3.154 7.007 ( 0.000 0.725 4.655) 4.711 7.197 ( 0.000 -9.769 20.037) 22.292 7.334 ( -0.000 0.975 2.940) 3.097 7.554 ( 0.000 -1.778 6.641) 6.875 7.834 ( -0.000 2.107 2.356) 3.161 7.902 ( -0.000 1.383 -2.492) 2.850 8.271 ( -0.000 2.385 -8.834) 9.150 ======================= Grid point 86 (63/82) ======================= q-point: ( 0.33 -0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 8.239 10.606 12.320) 18.224 1.144 ( 8.428 15.699 11.317) 21.109 1.680 ( 3.459 1.453 2.945) 4.769 1.733 ( 5.024 1.934 5.040) 7.375 2.028 ( 0.167 -8.857 3.219) 9.426 2.112 ( -6.199 -6.336 3.515) 9.536 2.362 ( 5.448 3.245 3.727) 7.355 2.675 ( -2.381 7.299 -6.028) 9.761 2.773 ( 1.599 5.391 -5.239) 7.685 2.841 ( 0.775 -1.917 -4.077) 4.571 2.946 ( -2.383 4.783 1.218) 5.481 3.123 ( -4.620 6.362 -2.010) 8.115 3.211 ( -0.347 4.174 -4.864) 6.419 3.404 ( 0.365 6.569 4.156) 7.782 3.540 ( -6.624 2.693 1.676) 7.344 3.733 ( 2.432 -6.200 1.355) 6.797 3.864 ( 2.554 -2.808 -1.893) 4.242 3.961 ( 1.765 -2.027 7.946) 8.388 4.066 ( -6.415 -4.054 -2.958) 8.145 4.113 ( 4.670 -1.779 -6.215) 7.975 4.504 ( 1.168 -3.712 -8.615) 9.453 4.767 ( 3.671 -10.654 1.005) 11.314 4.933 ( -1.981 -5.541 8.197) 10.091 5.263 ( 4.383 -0.207 4.721) 6.445 5.845 ( -1.944 3.391 -4.305) 5.814 6.221 ( -4.697 0.218 -6.457) 7.987 6.464 ( -1.463 0.500 4.130) 4.410 6.562 ( 2.593 0.408 -7.638) 8.077 6.623 ( -1.631 -4.981 6.695) 8.503 6.943 ( -0.918 -0.403 2.929) 3.096 6.957 ( 1.933 -3.664 11.128) 11.874 7.330 ( 1.411 2.097 2.328) 3.436 7.457 ( 5.355 0.010 3.838) 6.589 7.760 ( -4.955 -1.192 0.464) 5.117 7.969 ( 2.152 1.444 -2.232) 3.420 8.415 ( -0.834 2.521 -6.180) 6.726 ======================= Grid point 87 (64/82) ======================= q-point: ( 0.21 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 11.780 16.027 0.000) 19.891 1.259 ( 16.611 8.213 0.000) 18.531 1.737 ( 3.023 -6.339 -0.000) 7.023 1.810 ( 10.247 5.241 0.000) 11.509 1.966 ( -5.370 -9.388 -0.000) 10.816 1.998 ( 0.345 -6.276 -0.000) 6.286 2.414 ( 4.155 1.139 0.000) 4.308 2.664 ( -4.298 5.865 0.000) 7.271 2.842 ( 0.581 4.851 0.000) 4.885 2.876 ( -3.239 6.039 0.000) 6.853 2.917 ( 1.602 -3.261 -0.000) 3.634 2.981 ( -8.742 6.140 0.000) 10.683 3.282 ( -2.766 -0.428 -0.000) 2.799 3.332 ( -3.614 10.365 0.000) 10.977 3.445 ( 1.749 6.295 0.000) 6.534 3.799 ( 2.636 -2.698 -0.000) 3.772 3.840 ( -8.461 -10.592 -0.000) 13.557 3.908 ( 2.467 -0.151 0.000) 2.472 4.023 ( 2.769 -2.134 -0.000) 3.496 4.308 ( 7.194 -0.883 0.000) 7.248 4.658 ( 1.632 -1.284 -0.000) 2.076 4.729 ( -3.146 -7.394 -0.000) 8.036 4.884 ( 5.996 -8.465 -0.000) 10.374 5.309 ( 5.714 -0.200 0.000) 5.718 5.848 ( -3.010 2.736 0.000) 4.068 6.180 ( -6.982 1.004 -0.000) 7.054 6.262 ( 1.123 0.674 0.000) 1.310 6.704 ( 2.278 0.236 0.000) 2.290 6.776 ( 2.093 -3.839 -0.000) 4.373 6.780 ( -1.297 -1.321 -0.000) 1.852 6.863 ( -2.585 -0.668 -0.000) 2.670 7.327 ( 1.293 0.705 0.000) 1.472 7.501 ( -2.280 3.004 0.000) 3.771 7.732 ( 5.820 -5.118 -0.000) 7.750 8.047 ( 2.973 1.515 0.000) 3.337 8.439 ( -2.991 3.209 0.000) 4.387 ======================= Grid point 101 (65/82) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -0.000 0.000 -12.407) 12.407 1.685 ( -0.000 0.000 -0.949) 0.949 1.909 ( -0.000 0.000 -6.502) 6.502 2.042 ( 0.000 -0.000 5.835) 5.835 2.086 ( 0.000 -0.000 8.874) 8.874 2.254 ( -0.000 0.000 -0.817) 0.817 2.322 ( 0.000 -0.000 2.876) 2.876 2.443 ( 0.000 -0.000 6.036) 6.036 2.663 ( -0.000 0.000 -14.577) 14.577 2.825 ( -0.000 0.000 -0.951) 0.951 2.971 ( -0.000 0.000 -1.173) 1.173 2.995 ( -0.000 0.000 -19.714) 19.714 3.025 ( 0.000 -0.000 10.384) 10.384 3.269 ( -0.000 0.000 -0.626) 0.626 3.627 ( -0.000 0.000 -7.168) 7.168 3.630 ( 0.000 -0.000 5.781) 5.781 3.801 ( 0.000 -0.000 0.088) 0.088 3.861 ( 0.000 -0.000 1.237) 1.237 4.115 ( 0.000 -0.000 9.262) 9.262 4.170 ( -0.000 0.000 -0.560) 0.560 4.662 ( -0.000 0.000 -4.840) 4.840 4.774 ( 0.000 -0.000 13.318) 13.318 5.405 ( 0.000 -0.000 5.566) 5.566 5.479 ( -0.000 0.000 -1.198) 1.198 5.795 ( -0.000 0.000 -8.213) 8.213 5.835 ( 0.000 -0.000 4.622) 4.622 5.981 ( 0.000 -0.000 3.733) 3.733 5.984 ( -0.000 0.000 -4.952) 4.952 7.048 ( -0.000 0.000 -0.221) 0.221 7.094 ( -0.000 0.000 -0.583) 0.583 7.455 ( 0.000 -0.000 4.347) 4.347 7.550 ( 0.000 -0.000 5.014) 5.014 7.713 ( 0.000 -0.000 3.950) 3.950 7.788 ( -0.000 0.000 -5.000) 5.000 7.879 ( -0.000 0.000 -11.819) 11.819 8.108 ( 0.000 -0.000 6.537) 6.537 ======================= Grid point 102 (66/82) ======================= q-point: ( 0.63 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 1.728 -0.000 1.837) 2.522 1.704 ( 6.283 -0.000 2.520) 6.770 1.827 ( -1.023 -0.000 13.343) 13.383 1.958 ( 5.563 -0.000 10.789) 12.138 2.014 ( 0.320 0.000 -1.357) 1.394 2.159 ( -5.523 -0.000 2.709) 6.152 2.443 ( 4.221 0.000 -7.692) 8.774 2.464 ( 0.281 0.000 -7.944) 7.949 2.789 ( -2.980 -0.000 2.950) 4.193 2.819 ( -0.564 -0.000 7.713) 7.734 2.901 ( 3.428 0.000 -6.000) 6.910 2.972 ( -1.831 0.000 -1.536) 2.390 3.202 ( -4.462 -0.000 0.125) 4.464 3.385 ( 0.493 0.000 -17.302) 17.309 3.581 ( -1.564 0.000 -0.911) 1.810 3.694 ( -5.836 0.000 -3.764) 6.945 3.814 ( -0.337 0.000 -2.844) 2.864 3.839 ( 1.391 -0.000 2.555) 2.910 3.988 ( 3.069 -0.000 5.983) 6.724 4.242 ( 2.642 0.000 -3.620) 4.481 4.498 ( 2.227 -0.000 16.486) 16.636 4.670 ( -0.491 -0.000 1.285) 1.375 5.236 ( -1.833 -0.000 8.987) 9.172 5.457 ( 2.158 -0.000 2.809) 3.542 5.775 ( -2.056 -0.000 0.306) 2.078 5.966 ( 0.315 0.000 -3.942) 3.955 6.096 ( 5.211 0.000 -12.367) 13.420 6.177 ( 5.116 0.000 -8.031) 9.523 7.032 ( -0.126 -0.000 1.226) 1.233 7.050 ( -3.534 -0.000 4.908) 6.048 7.313 ( -5.491 -0.000 7.476) 9.276 7.462 ( 4.469 -0.000 2.979) 5.371 7.568 ( -6.325 -0.000 4.604) 7.823 7.866 ( -0.068 0.000 -3.673) 3.674 7.934 ( -3.726 -0.000 6.987) 7.918 8.091 ( -1.375 0.000 -11.487) 11.569 ======================= Grid point 104 (67/82) ======================= q-point: ( 0.50 -0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 9.363 -0.000 12.318) 15.473 1.685 ( 1.521 0.000 -0.326) 1.555 1.756 ( 5.227 -0.000 4.641) 6.990 1.865 ( 9.112 -0.000 13.412) 16.215 1.994 ( -0.939 -0.000 6.057) 6.129 2.018 ( 0.472 -0.000 1.793) 1.854 2.619 ( -2.188 -0.000 3.238) 3.908 2.620 ( -2.959 0.000 -6.607) 7.240 2.679 ( 0.834 0.000 -4.502) 4.579 2.701 ( -4.193 0.000 -3.239) 5.298 2.939 ( -3.978 -0.000 -1.158) 4.143 3.089 ( 1.995 0.000 -6.657) 6.949 3.126 ( -5.344 0.000 -2.100) 5.742 3.557 ( -1.696 -0.000 1.402) 2.200 3.565 ( -0.688 -0.000 2.494) 2.587 3.607 ( -10.394 0.000 -8.409) 13.370 3.835 ( 1.585 0.000 0.392) 1.632 3.877 ( 3.988 0.000 -1.043) 4.122 4.059 ( 5.093 0.000 -5.191) 7.272 4.258 ( 3.397 -0.000 13.338) 13.763 4.372 ( 2.817 0.000 -3.343) 4.372 4.702 ( 4.998 0.000 -1.577) 5.241 5.023 ( -1.517 -0.000 9.726) 9.843 5.466 ( 4.720 -0.000 4.058) 6.224 5.755 ( -2.654 0.000 -3.165) 4.131 6.035 ( -0.525 0.000 -3.440) 3.480 6.433 ( 6.472 0.000 -6.773) 9.368 6.447 ( 4.364 0.000 -12.516) 13.255 6.730 ( -6.774 -0.000 15.011) 16.469 6.981 ( -2.169 -0.000 3.286) 3.937 7.051 ( -5.854 -0.000 6.734) 8.923 7.366 ( -5.183 -0.000 2.212) 5.636 7.610 ( 9.288 0.000 -2.085) 9.519 7.711 ( -6.222 -0.000 6.256) 8.824 7.954 ( 1.316 0.000 -4.668) 4.850 8.260 ( -3.045 0.000 -10.254) 10.697 ======================= Grid point 106 (68/82) ======================= q-point: ( 0.38 -0.25 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 11.052 -0.000 7.856) 13.560 1.721 ( 3.206 0.000 0.874) 3.323 1.738 ( 3.787 -0.000 1.649) 4.131 1.844 ( 10.235 -0.000 6.939) 12.366 1.869 ( -2.885 -0.000 3.281) 4.369 2.002 ( 2.143 -0.000 3.655) 4.237 2.470 ( -0.991 -0.000 3.827) 3.953 2.600 ( -6.598 -0.000 -1.972) 6.887 2.726 ( -4.917 0.000 -9.394) 10.603 2.815 ( -0.893 0.000 -6.109) 6.173 2.904 ( -2.188 0.000 -1.042) 2.423 3.054 ( -3.714 -0.000 2.256) 4.345 3.198 ( -2.250 0.000 -4.586) 5.108 3.397 ( -10.504 -0.000 0.278) 10.507 3.423 ( -4.994 -0.000 5.417) 7.367 3.596 ( 1.487 -0.000 1.253) 1.944 3.900 ( 1.458 0.000 -3.563) 3.850 3.998 ( 6.916 0.000 0.194) 6.919 4.117 ( 3.414 -0.000 7.842) 8.553 4.307 ( 4.033 0.000 -8.932) 9.801 4.492 ( 2.007 0.000 -4.778) 5.182 4.822 ( 0.271 -0.000 9.714) 9.717 4.914 ( 9.871 0.000 -4.743) 10.951 5.461 ( 3.364 -0.000 4.417) 5.552 5.781 ( -2.197 0.000 -3.650) 4.260 6.041 ( -3.912 -0.000 -0.586) 3.956 6.388 ( -1.402 -0.000 10.080) 10.177 6.666 ( 5.450 0.000 -4.695) 7.194 6.689 ( 1.689 0.000 -6.561) 6.775 6.840 ( -3.446 -0.000 3.149) 4.668 6.852 ( -3.574 -0.000 4.242) 5.547 7.328 ( 0.389 0.000 -1.219) 1.280 7.486 ( -5.553 -0.000 4.578) 7.197 7.821 ( 7.875 0.000 -1.718) 8.060 8.076 ( 2.005 0.000 -4.040) 4.510 8.343 ( -4.960 0.000 -5.973) 7.764 ======================= Grid point 108 (69/82) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -7.384 -0.000 0.000) 7.384 1.628 ( -13.675 -0.000 0.000) 13.675 1.887 ( 10.018 0.000 -0.000) 10.018 1.896 ( 9.179 0.000 -0.000) 9.179 1.945 ( 4.200 0.000 -0.000) 4.200 1.996 ( 2.525 0.000 -0.000) 2.525 2.480 ( 5.139 0.000 -0.000) 5.139 2.500 ( -5.656 -0.000 0.000) 5.656 2.710 ( -12.795 -0.000 0.000) 12.795 2.840 ( -3.117 -0.000 0.000) 3.117 2.862 ( -4.392 -0.000 0.000) 4.392 2.993 ( 6.009 0.000 -0.000) 6.009 3.176 ( -10.479 -0.000 0.000) 10.479 3.201 ( -3.028 -0.000 0.000) 3.028 3.267 ( -3.664 -0.000 0.000) 3.664 3.646 ( 4.689 0.000 -0.000) 4.689 3.964 ( 0.140 0.000 -0.000) 0.140 4.090 ( 1.652 0.000 -0.000) 1.652 4.112 ( 5.065 0.000 -0.000) 5.065 4.448 ( 0.311 0.000 -0.000) 0.311 4.638 ( 5.630 0.000 -0.000) 5.630 4.704 ( 0.898 0.000 -0.000) 0.898 5.156 ( 7.106 0.000 -0.000) 7.106 5.451 ( 0.233 0.000 -0.000) 0.233 5.787 ( -1.275 -0.000 0.000) 1.275 5.948 ( -2.600 -0.000 0.000) 2.600 6.282 ( -0.657 -0.000 0.000) 0.657 6.766 ( -0.154 -0.000 0.000) 0.154 6.779 ( -0.148 -0.000 0.000) 0.148 6.785 ( 1.708 0.000 -0.000) 1.708 6.791 ( 2.213 0.000 -0.000) 2.213 7.350 ( -0.515 -0.000 0.000) 0.515 7.379 ( -0.278 -0.000 0.000) 0.278 7.944 ( 3.196 0.000 -0.000) 3.196 8.156 ( 1.810 0.000 -0.000) 1.810 8.291 ( -6.273 -0.000 0.000) 6.273 ======================= Grid point 112 (70/82) ======================= q-point: ( 0.40 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -0.000 13.424 17.087) 21.729 1.028 ( -0.000 12.164 14.316) 18.786 1.645 ( -0.000 16.631 4.817) 17.315 1.684 ( 0.000 -7.630 1.574) 7.791 2.027 ( 0.000 -9.353 3.371) 9.942 2.237 ( 0.000 -4.773 1.213) 4.925 2.247 ( -0.000 2.554 5.567) 6.125 2.721 ( -0.000 9.854 -8.268) 12.863 2.727 ( -0.000 2.951 -4.750) 5.592 2.839 ( -0.000 -0.381 -3.088) 3.111 2.971 ( -0.000 4.625 1.489) 4.859 3.155 ( -0.000 6.879 -5.679) 8.920 3.228 ( -0.000 5.961 -1.257) 6.092 3.399 ( -0.000 2.685 3.124) 4.120 3.626 ( -0.000 4.504 3.456) 5.677 3.708 ( 0.000 -7.888 1.275) 7.990 3.816 ( 0.000 -5.966 -1.734) 6.213 3.940 ( 0.000 -1.062 9.074) 9.136 4.056 ( -0.000 0.066 -3.950) 3.951 4.162 ( 0.000 -4.502 -8.979) 10.044 4.489 ( 0.000 -3.960 -8.777) 9.629 4.728 ( 0.000 -11.686 2.089) 11.871 4.954 ( 0.000 -5.828 7.938) 9.848 5.219 ( 0.000 -0.316 4.277) 4.288 5.865 ( -0.000 3.800 -4.618) 5.980 6.272 ( -0.000 -0.330 -5.678) 5.688 6.474 ( -0.000 -0.237 -8.290) 8.293 6.529 ( -0.000 1.262 -11.133) 11.204 6.674 ( 0.000 -8.233 31.131) 32.202 6.896 ( 0.000 -1.006 6.555) 6.631 6.956 ( 0.000 -0.673 2.547) 2.634 7.298 ( -0.000 3.118 0.965) 3.264 7.419 ( 0.000 -0.389 6.649) 6.660 7.817 ( 0.000 -0.273 -0.028) 0.275 7.946 ( -0.000 1.511 -1.907) 2.433 8.420 ( -0.000 1.778 -6.379) 6.622 ======================= Grid point 113 (71/82) ======================= q-point: ( 0.27 -0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 14.212 11.176 0.000) 18.080 0.997 ( 10.682 14.769 0.000) 18.227 1.658 ( 5.057 19.149 0.000) 19.805 1.688 ( 1.934 -7.432 -0.000) 7.680 1.988 ( 0.568 -7.944 -0.000) 7.964 2.076 ( -6.414 -7.496 -0.000) 9.866 2.328 ( 5.169 0.784 0.000) 5.228 2.735 ( -3.103 6.229 0.000) 6.960 2.833 ( 0.844 6.978 0.000) 7.029 2.882 ( 1.404 -1.705 -0.000) 2.208 2.927 ( -2.003 5.637 0.000) 5.982 3.141 ( -7.131 6.710 0.000) 9.792 3.293 ( 3.841 13.743 0.000) 14.270 3.333 ( -2.272 -2.408 -0.000) 3.311 3.521 ( -5.851 2.423 -0.000) 6.333 3.726 ( 3.069 -8.686 -0.000) 9.212 3.864 ( 1.925 0.015 0.000) 1.925 3.888 ( 3.450 -4.167 -0.000) 5.410 4.102 ( -6.062 -3.451 -0.000) 6.976 4.192 ( 0.677 -4.655 -0.000) 4.704 4.630 ( 1.145 -1.736 -0.000) 2.079 4.727 ( 3.351 -10.259 -0.000) 10.793 4.845 ( -1.363 -8.802 -0.000) 8.907 5.212 ( 3.991 -0.176 0.000) 3.995 5.917 ( -4.064 4.412 0.000) 5.998 6.243 ( 0.765 0.798 0.000) 1.106 6.288 ( -4.218 0.097 -0.000) 4.219 6.660 ( 2.686 0.095 0.000) 2.687 6.692 ( 6.483 -2.615 0.000) 6.990 6.801 ( -0.823 -2.240 -0.000) 2.387 6.910 ( -2.077 -0.391 -0.000) 2.113 7.302 ( 1.170 0.987 0.000) 1.531 7.421 ( 7.137 2.467 0.000) 7.552 7.757 ( -5.277 -2.274 -0.000) 5.746 7.992 ( 2.489 1.574 0.000) 2.945 8.478 ( -1.114 1.745 0.000) 2.071 ======================= Grid point 128 (72/82) ======================= q-point: ( 0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 0.000 -0.000 1.189) 1.189 1.645 ( 0.000 -0.000 1.568) 1.568 1.859 ( 0.000 -0.000 14.533) 14.533 1.885 ( 0.000 -0.000 11.366) 11.366 2.010 ( -0.000 0.000 -0.886) 0.886 2.264 ( 0.000 -0.000 3.064) 3.064 2.354 ( -0.000 0.000 -9.766) 9.766 2.462 ( -0.000 0.000 -7.694) 7.694 2.815 ( 0.000 -0.000 1.729) 1.729 2.818 ( 0.000 -0.000 11.171) 11.171 2.869 ( -0.000 0.000 -9.136) 9.136 2.994 ( -0.000 0.000 -1.201) 1.201 3.236 ( 0.000 -0.000 2.503) 2.503 3.377 ( -0.000 0.000 -17.264) 17.264 3.603 ( -0.000 0.000 -1.949) 1.949 3.764 ( -0.000 0.000 -5.939) 5.939 3.808 ( -0.000 0.000 -1.616) 1.616 3.825 ( 0.000 -0.000 2.889) 2.889 3.958 ( 0.000 -0.000 6.204) 6.204 4.211 ( -0.000 0.000 -4.029) 4.029 4.478 ( 0.000 -0.000 16.877) 16.877 4.680 ( 0.000 -0.000 2.427) 2.427 5.256 ( 0.000 -0.000 9.228) 9.228 5.432 ( 0.000 -0.000 5.367) 5.367 5.798 ( -0.000 0.000 -0.263) 0.263 6.003 ( -0.000 0.000 -5.317) 5.317 6.008 ( -0.000 0.000 -13.670) 13.670 6.125 ( -0.000 0.000 -8.800) 8.800 7.033 ( 0.000 -0.000 1.637) 1.637 7.085 ( 0.000 -0.000 1.836) 1.836 7.386 ( 0.000 -0.000 2.688) 2.688 7.398 ( 0.000 -0.000 11.692) 11.692 7.632 ( 0.000 -0.000 4.836) 4.836 7.867 ( -0.000 0.000 -3.197) 3.197 7.970 ( 0.000 -0.000 7.216) 7.216 8.103 ( -0.000 0.000 -11.438) 11.438 ======================= Grid point 130 (73/82) ======================= q-point: ( 0.56 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 3.052 -0.000 16.585) 16.864 1.669 ( 0.545 0.000 -2.811) 2.863 1.669 ( 4.714 -0.000 7.088) 8.512 1.704 ( 6.384 -0.000 13.477) 14.912 1.986 ( 0.589 -0.000 2.941) 3.000 2.100 ( -7.434 -0.000 3.506) 8.219 2.612 ( 6.110 0.000 -3.121) 6.861 2.645 ( -0.602 -0.000 3.127) 3.185 2.652 ( -0.745 0.000 -10.080) 10.107 2.767 ( -2.732 0.000 -1.268) 3.012 2.995 ( -1.951 0.000 -0.922) 2.158 3.049 ( 1.455 0.000 -8.109) 8.239 3.205 ( -2.000 -0.000 -0.455) 2.051 3.557 ( 0.143 0.000 -0.313) 0.344 3.596 ( -3.434 -0.000 0.339) 3.451 3.773 ( -0.213 0.000 -0.287) 0.357 3.796 ( 2.740 -0.000 1.404) 3.079 3.839 ( -4.730 0.000 -4.665) 6.643 3.991 ( 1.839 0.000 -5.673) 5.963 4.191 ( 2.600 -0.000 14.997) 15.220 4.339 ( 1.447 0.000 -6.462) 6.622 4.629 ( 2.694 -0.000 2.328) 3.561 5.056 ( -1.553 -0.000 9.887) 10.008 5.367 ( 4.791 -0.000 5.881) 7.586 5.806 ( -2.340 0.000 -3.139) 3.916 6.082 ( -3.814 0.000 -7.662) 8.559 6.334 ( 3.732 0.000 -8.508) 9.290 6.353 ( 5.166 0.000 -13.472) 14.428 6.879 ( -8.588 -0.000 14.285) 16.668 6.994 ( 0.064 -0.000 2.645) 2.646 7.121 ( -0.798 -0.000 11.365) 11.393 7.438 ( 7.783 0.000 -0.089) 7.783 7.472 ( -4.777 -0.000 5.512) 7.294 7.815 ( -4.379 -0.000 5.100) 6.722 7.930 ( 1.077 0.000 -3.260) 3.433 8.296 ( -0.837 0.000 -9.649) 9.686 ======================= Grid point 132 (74/82) ======================= q-point: ( 0.44 -0.31 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 14.466 -0.000 6.367) 15.805 1.610 ( 12.412 -0.000 11.868) 17.173 1.688 ( 4.255 -0.000 2.534) 4.952 1.724 ( -2.431 0.000 -3.151) 3.980 1.898 ( -2.123 -0.000 3.416) 4.022 1.967 ( 1.341 -0.000 3.445) 3.696 2.500 ( -1.013 -0.000 5.345) 5.440 2.711 ( -5.033 0.000 -3.209) 5.969 2.808 ( -3.441 0.000 -6.936) 7.743 2.811 ( 1.342 0.000 -5.524) 5.685 2.956 ( -2.999 -0.000 -0.573) 3.053 3.138 ( -4.789 -0.000 1.489) 5.015 3.208 ( 0.468 0.000 -5.570) 5.589 3.491 ( -2.799 -0.000 3.898) 4.799 3.497 ( 0.007 -0.000 3.902) 3.902 3.716 ( -13.288 -0.000 -3.298) 13.691 3.855 ( 7.721 0.000 1.804) 7.929 3.863 ( 2.450 0.000 -2.591) 3.566 4.033 ( 4.927 -0.000 8.963) 10.228 4.208 ( 6.027 0.000 -7.866) 9.909 4.481 ( -0.172 0.000 -7.349) 7.351 4.739 ( 8.297 0.000 -1.933) 8.520 4.833 ( -1.408 -0.000 10.186) 10.283 5.366 ( 6.010 -0.000 5.356) 8.050 5.831 ( -2.968 0.000 -4.176) 5.123 6.130 ( -5.167 0.000 -5.418) 7.487 6.426 ( -2.590 -0.000 13.712) 13.954 6.580 ( 3.431 0.000 -7.372) 8.132 6.642 ( 3.121 0.000 -7.576) 8.194 6.903 ( -2.752 -0.000 4.282) 5.090 6.910 ( -2.215 -0.000 8.130) 8.426 7.339 ( -1.368 -0.000 0.652) 1.516 7.609 ( -7.262 -0.000 4.213) 8.395 7.639 ( 10.707 0.000 -1.039) 10.757 8.033 ( 2.532 0.000 -3.254) 4.123 8.417 ( -2.706 0.000 -5.916) 6.505 ======================= Grid point 134 (75/82) ======================= q-point: ( 0.31 -0.31 0.69) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 7.425 0.000 -0.000) 7.425 1.704 ( 0.840 0.000 -0.000) 0.840 1.740 ( 5.361 0.000 -0.000) 5.361 1.768 ( 13.226 0.000 -0.000) 13.226 1.861 ( -3.166 -0.000 0.000) 3.166 1.950 ( 2.316 0.000 -0.000) 2.316 2.433 ( 0.015 0.000 -0.000) 0.015 2.618 ( -6.648 -0.000 0.000) 6.648 2.877 ( -0.630 -0.000 0.000) 0.630 2.905 ( -5.649 -0.000 0.000) 5.649 2.915 ( 2.080 0.000 -0.000) 2.080 2.943 ( -6.417 -0.000 0.000) 6.417 3.244 ( -1.741 -0.000 0.000) 1.741 3.367 ( -5.489 -0.000 0.000) 5.489 3.391 ( -10.581 -0.000 0.000) 10.581 3.580 ( 0.612 0.000 -0.000) 0.612 3.946 ( 1.691 0.000 -0.000) 1.691 3.992 ( 7.470 0.000 -0.000) 7.470 4.033 ( 4.322 0.000 -0.000) 4.322 4.405 ( 4.236 0.000 -0.000) 4.236 4.589 ( -0.648 -0.000 0.000) 0.648 4.679 ( 1.747 0.000 -0.000) 1.747 4.966 ( 11.506 0.000 -0.000) 11.506 5.406 ( 4.225 0.000 -0.000) 4.225 5.821 ( -2.432 -0.000 0.000) 2.432 6.055 ( -7.340 -0.000 0.000) 7.340 6.284 ( 0.410 0.000 -0.000) 0.410 6.753 ( 1.432 0.000 -0.000) 1.432 6.756 ( 1.577 0.000 -0.000) 1.577 6.765 ( 0.448 0.000 -0.000) 0.448 6.803 ( -2.166 -0.000 0.000) 2.166 7.350 ( 0.433 0.000 -0.000) 0.433 7.432 ( -5.175 -0.000 0.000) 5.175 7.836 ( 8.118 0.000 -0.000) 8.118 8.117 ( 2.336 0.000 -0.000) 2.336 8.401 ( -5.042 -0.000 0.000) 5.042 ======================= Grid point 140 (76/82) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -0.000 13.263 -0.000) 13.263 0.878 ( -0.000 14.041 -0.000) 14.041 1.614 ( -0.000 24.902 -0.000) 24.902 1.669 ( 0.000 -7.884 0.000) 7.884 1.982 ( 0.000 -8.408 0.000) 8.408 2.193 ( -0.000 0.034 -0.000) 0.034 2.225 ( 0.000 -5.260 0.000) 5.260 2.772 ( -0.000 3.224 -0.000) 3.224 2.815 ( -0.000 10.046 -0.000) 10.046 2.871 ( 0.000 -0.257 0.000) 0.257 2.947 ( -0.000 5.935 -0.000) 5.935 3.221 ( -0.000 13.467 -0.000) 13.467 3.244 ( -0.000 7.172 -0.000) 7.172 3.357 ( 0.000 -3.299 0.000) 3.299 3.589 ( -0.000 3.291 -0.000) 3.291 3.699 ( 0.000 -10.409 0.000) 10.409 3.841 ( 0.000 -6.335 0.000) 6.335 3.844 ( -0.000 0.154 -0.000) 0.154 4.090 ( -0.000 0.566 -0.000) 0.566 4.287 ( 0.000 -10.645 0.000) 10.645 4.619 ( 0.000 -1.903 0.000) 1.903 4.678 ( 0.000 -12.299 0.000) 12.299 4.864 ( 0.000 -8.423 0.000) 8.423 5.172 ( 0.000 -0.157 0.000) 0.157 5.971 ( -0.000 4.736 -0.000) 4.736 6.236 ( -0.000 0.823 -0.000) 0.823 6.330 ( 0.000 -0.558 0.000) 0.558 6.576 ( -0.000 0.757 -0.000) 0.757 6.648 ( -0.000 1.424 -0.000) 1.424 6.809 ( 0.000 -2.523 0.000) 2.523 6.931 ( 0.000 -0.349 0.000) 0.349 7.289 ( -0.000 1.115 -0.000) 1.115 7.346 ( -0.000 2.682 -0.000) 2.682 7.819 ( 0.000 -1.083 0.000) 1.083 7.966 ( -0.000 1.599 -0.000) 1.599 8.487 ( -0.000 0.328 -0.000) 0.328 ======================= Grid point 157 (77/82) ======================= q-point: ( 0.63 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 0.000 -0.000 15.874) 15.874 1.591 ( 0.000 -0.000 19.426) 19.426 1.657 ( 0.000 -0.000 5.027) 5.027 1.663 ( -0.000 0.000 -3.492) 3.492 1.981 ( 0.000 -0.000 2.807) 2.807 2.209 ( 0.000 -0.000 2.716) 2.716 2.516 ( -0.000 0.000 -0.422) 0.422 2.650 ( 0.000 -0.000 0.763) 0.763 2.658 ( -0.000 0.000 -11.214) 11.214 2.795 ( -0.000 0.000 -0.510) 0.510 3.015 ( -0.000 0.000 -0.935) 0.935 3.038 ( -0.000 0.000 -8.803) 8.803 3.214 ( -0.000 0.000 -0.252) 0.252 3.558 ( -0.000 0.000 -1.638) 1.638 3.658 ( -0.000 0.000 -3.258) 3.258 3.747 ( 0.000 -0.000 6.280) 6.280 3.748 ( 0.000 -0.000 5.049) 5.049 3.910 ( -0.000 0.000 -8.750) 8.750 3.979 ( -0.000 0.000 -6.813) 6.813 4.167 ( 0.000 -0.000 15.051) 15.051 4.321 ( -0.000 0.000 -7.283) 7.283 4.603 ( 0.000 -0.000 4.733) 4.733 5.072 ( 0.000 -0.000 9.972) 9.972 5.316 ( 0.000 -0.000 6.109) 6.109 5.830 ( -0.000 0.000 -2.891) 2.891 6.137 ( -0.000 0.000 -7.748) 7.748 6.286 ( -0.000 0.000 -14.899) 14.899 6.298 ( -0.000 0.000 -9.233) 9.233 6.992 ( 0.000 -0.000 2.419) 2.419 7.015 ( 0.000 -0.000 5.584) 5.584 7.077 ( 0.000 -0.000 22.257) 22.257 7.360 ( 0.000 -0.000 0.088) 0.088 7.520 ( 0.000 -0.000 7.000) 7.000 7.860 ( 0.000 -0.000 4.003) 4.003 7.919 ( -0.000 0.000 -2.591) 2.591 8.301 ( -0.000 0.000 -9.176) 9.176 ======================= Grid point 159 (78/82) ======================= q-point: ( 0.50 -0.38 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 7.110 -0.000 11.383) 13.421 1.365 ( 12.333 -0.000 16.025) 20.221 1.622 ( 2.640 -0.000 2.088) 3.366 1.755 ( -0.529 0.000 -5.684) 5.708 1.929 ( 0.474 -0.000 2.848) 2.888 2.029 ( -9.005 -0.000 3.753) 9.756 2.475 ( 4.168 -0.000 6.235) 7.500 2.776 ( 1.799 0.000 -5.594) 5.876 2.792 ( -3.459 0.000 -4.157) 5.408 2.850 ( -1.020 0.000 -6.608) 6.686 3.005 ( -1.973 -0.000 0.014) 1.973 3.200 ( 0.145 0.000 -7.443) 7.445 3.215 ( -2.739 -0.000 -0.388) 2.766 3.499 ( -0.728 -0.000 4.775) 4.830 3.561 ( -5.005 -0.000 2.432) 5.565 3.707 ( 6.758 -0.000 3.571) 7.644 3.797 ( 4.712 0.000 -1.087) 4.836 3.957 ( 2.604 -0.000 9.110) 9.475 3.977 ( -11.894 0.000 -5.485) 13.098 4.102 ( 4.389 0.000 -5.167) 6.779 4.480 ( 0.388 0.000 -8.182) 8.191 4.602 ( 6.092 0.000 0.417) 6.106 4.866 ( -1.634 -0.000 9.896) 10.030 5.260 ( 4.510 -0.000 4.757) 6.555 5.885 ( -2.372 0.000 -5.123) 5.646 6.223 ( -4.189 0.000 -6.317) 7.580 6.470 ( -0.989 -0.000 4.245) 4.358 6.553 ( -1.419 -0.000 7.296) 7.433 6.579 ( 3.135 0.000 -9.612) 10.110 6.919 ( 1.561 -0.000 9.980) 10.102 6.939 ( -1.080 -0.000 2.908) 3.102 7.367 ( -1.268 -0.000 4.959) 5.118 7.450 ( 8.052 0.000 -0.771) 8.089 7.746 ( -6.410 -0.000 2.218) 6.783 7.986 ( 2.089 0.000 -2.391) 3.175 8.443 ( -0.189 0.000 -5.511) 5.514 ======================= Grid point 161 (79/82) ======================= q-point: ( 0.38 -0.38 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 14.959 0.000 -0.000) 14.959 1.478 ( 16.468 0.000 -0.000) 16.468 1.664 ( 3.726 0.000 -0.000) 3.726 1.764 ( -7.019 -0.000 0.000) 7.019 1.881 ( 0.049 0.000 -0.000) 0.049 1.910 ( 1.880 0.000 -0.000) 1.880 2.447 ( -0.338 -0.000 0.000) 0.338 2.741 ( -5.970 -0.000 0.000) 5.970 2.865 ( 1.647 0.000 -0.000) 1.647 2.907 ( -0.852 -0.000 0.000) 0.852 2.957 ( -2.042 -0.000 0.000) 2.042 3.096 ( -7.802 -0.000 0.000) 7.802 3.273 ( -1.384 -0.000 0.000) 1.384 3.448 ( 1.648 0.000 -0.000) 1.648 3.454 ( -4.018 -0.000 0.000) 4.018 3.745 ( -14.624 -0.000 0.000) 14.624 3.835 ( 8.675 0.000 -0.000) 8.675 3.906 ( 2.399 0.000 -0.000) 2.399 3.932 ( 6.075 0.000 -0.000) 6.075 4.292 ( 7.213 0.000 -0.000) 7.213 4.642 ( 2.006 0.000 -0.000) 2.006 4.645 ( -4.330 -0.000 0.000) 4.330 4.760 ( 9.660 0.000 -0.000) 9.660 5.306 ( 5.715 0.000 -0.000) 5.715 5.882 ( -4.010 -0.000 0.000) 4.010 6.192 ( -6.523 -0.000 0.000) 6.523 6.270 ( 0.966 0.000 -0.000) 0.966 6.717 ( 2.152 0.000 -0.000) 2.152 6.721 ( 2.546 0.000 -0.000) 2.546 6.765 ( -0.395 -0.000 0.000) 0.395 6.854 ( -2.959 -0.000 0.000) 2.959 7.335 ( 1.105 0.000 -0.000) 1.105 7.565 ( -8.463 -0.000 0.000) 8.463 7.649 ( 10.972 0.000 -0.000) 10.972 8.066 ( 2.992 0.000 -0.000) 2.992 8.475 ( -2.574 -0.000 0.000) 2.574 ======================= Grid point 186 (80/82) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.000 -0.000 12.700) 12.700 1.192 ( 0.000 -0.000 20.180) 20.180 1.596 ( 0.000 -0.000 1.984) 1.984 1.758 ( -0.000 0.000 -5.653) 5.653 1.923 ( 0.000 -0.000 3.158) 3.158 2.166 ( 0.000 -0.000 1.691) 1.691 2.392 ( 0.000 -0.000 6.694) 6.694 2.758 ( -0.000 0.000 -5.516) 5.516 2.834 ( -0.000 0.000 -2.842) 2.842 2.851 ( -0.000 0.000 -8.437) 8.437 3.026 ( -0.000 0.000 -0.069) 0.069 3.200 ( -0.000 0.000 -8.045) 8.045 3.239 ( -0.000 0.000 -1.982) 1.982 3.516 ( 0.000 -0.000 4.490) 4.490 3.628 ( 0.000 -0.000 5.138) 5.138 3.650 ( 0.000 -0.000 4.666) 4.666 3.713 ( -0.000 0.000 -2.315) 2.315 3.934 ( 0.000 -0.000 8.945) 8.945 4.053 ( -0.000 0.000 -4.938) 4.938 4.113 ( -0.000 0.000 -6.288) 6.288 4.474 ( -0.000 0.000 -8.431) 8.431 4.532 ( 0.000 -0.000 2.272) 2.272 4.883 ( 0.000 -0.000 9.655) 9.655 5.215 ( 0.000 -0.000 4.269) 4.269 5.909 ( -0.000 0.000 -5.706) 5.706 6.268 ( -0.000 0.000 -5.463) 5.463 6.470 ( -0.000 0.000 -8.733) 8.733 6.544 ( -0.000 0.000 -11.321) 11.321 6.592 ( 0.000 -0.000 26.447) 26.447 6.884 ( 0.000 -0.000 7.624) 7.624 6.948 ( 0.000 -0.000 2.004) 2.004 7.371 ( -0.000 0.000 -0.793) 0.793 7.380 ( 0.000 -0.000 6.925) 6.925 7.814 ( 0.000 -0.000 1.148) 1.148 7.965 ( -0.000 0.000 -1.992) 1.992 8.440 ( -0.000 0.000 -5.191) 5.191 ======================= Grid point 188 (81/82) ======================= q-point: ( 0.44 -0.44 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 12.416 0.000 -0.000) 12.416 1.185 ( 12.959 0.000 -0.000) 12.959 1.602 ( 2.517 0.000 -0.000) 2.517 1.843 ( 0.120 0.000 -0.000) 0.120 1.881 ( 1.088 0.000 -0.000) 1.088 1.984 ( -11.397 -0.000 0.000) 11.397 2.413 ( 4.257 0.000 -0.000) 4.257 2.829 ( 1.778 0.000 -0.000) 1.778 2.833 ( -3.497 -0.000 0.000) 3.497 2.931 ( -1.279 -0.000 0.000) 1.279 2.997 ( -2.023 -0.000 0.000) 2.023 3.218 ( -4.755 -0.000 0.000) 4.755 3.295 ( -0.884 -0.000 0.000) 0.884 3.428 ( -0.200 -0.000 0.000) 0.200 3.535 ( -4.647 -0.000 0.000) 4.647 3.670 ( 7.900 0.000 -0.000) 7.900 3.814 ( 6.024 0.000 -0.000) 6.024 3.864 ( 1.775 0.000 -0.000) 1.775 4.025 ( -13.133 -0.000 0.000) 13.133 4.160 ( 5.791 0.000 -0.000) 5.791 4.602 ( 7.195 0.000 -0.000) 7.195 4.608 ( 1.365 0.000 -0.000) 1.365 4.721 ( -3.055 -0.000 0.000) 3.055 5.210 ( 3.970 0.000 -0.000) 3.970 5.968 ( -4.725 -0.000 0.000) 4.725 6.253 ( 0.717 0.000 -0.000) 0.717 6.289 ( -3.579 -0.000 0.000) 3.579 6.649 ( 4.855 0.000 -0.000) 4.855 6.680 ( 1.527 0.000 -0.000) 1.527 6.774 ( -0.441 -0.000 0.000) 0.441 6.905 ( -2.170 -0.000 0.000) 2.170 7.313 ( 1.039 0.000 -0.000) 1.039 7.458 ( 7.972 0.000 -0.000) 7.972 7.726 ( -7.450 -0.000 0.000) 7.450 8.011 ( 2.462 0.000 -0.000) 2.462 8.496 ( 0.068 0.000 -0.000) 0.068 ======================= Grid point 216 (82/82) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -0.000 0.000 -0.000) 0.000 1.050 ( 0.000 -0.000 0.000) 0.000 1.577 ( 0.000 -0.000 -0.000) 0.000 1.839 ( 0.000 -0.000 0.000) 0.000 1.870 ( 0.000 -0.000 -0.000) 0.000 2.149 ( 0.000 -0.000 0.000) 0.000 2.326 ( 0.000 -0.000 0.000) 0.000 2.810 ( 0.000 -0.000 -0.000) 0.000 2.867 ( -0.000 0.000 0.000) 0.000 2.945 ( -0.000 0.000 -0.000) 0.000 3.019 ( 0.000 -0.000 0.000) 0.000 3.265 ( 0.000 -0.000 -0.000) 0.000 3.304 ( 0.000 -0.000 -0.000) 0.000 3.444 ( 0.000 -0.000 -0.000) 0.000 3.577 ( 0.000 -0.000 -0.000) 0.000 3.599 ( 0.000 -0.000 0.000) 0.000 3.738 ( 0.000 -0.000 0.000) 0.000 3.846 ( 0.000 -0.000 -0.000) 0.000 4.096 ( 0.000 -0.000 -0.000) 0.000 4.181 ( 0.000 -0.000 -0.000) 0.000 4.514 ( 0.000 -0.000 -0.000) 0.000 4.595 ( 0.000 -0.000 -0.000) 0.000 4.751 ( 0.000 -0.000 -0.000) 0.000 5.170 ( 0.000 -0.000 -0.000) 0.000 6.025 ( 0.000 -0.000 0.000) 0.000 6.246 ( 0.000 -0.000 -0.000) 0.000 6.323 ( 0.000 -0.000 0.000) 0.000 6.585 ( 0.000 -0.000 0.000) 0.000 6.665 ( 0.000 -0.000 0.000) 0.000 6.779 ( 0.000 -0.000 -0.000) 0.000 6.927 ( 0.000 -0.000 -0.000) 0.000 7.302 ( 0.000 -0.000 -0.000) 0.000 7.380 ( 0.000 -0.000 0.000) 0.000 7.805 ( 0.000 -0.000 0.000) 0.000 7.985 ( 0.000 -0.000 0.000) 0.000 8.491 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 746.852 561.007 724.988 -0.000 0.000 -0.000 3/13824 20.0 96.272 59.739 99.661 -0.000 0.000 -0.000 3/13824 30.0 36.651 21.214 39.461 -0.000 0.000 -0.000 3/13824 40.0 20.465 11.791 22.900 -0.000 0.000 -0.000 3/13824 50.0 13.675 7.979 15.776 -0.000 0.000 -0.000 3/13824 60.0 10.116 5.986 11.955 -0.000 0.000 -0.000 3/13824 70.0 7.985 4.782 9.622 -0.000 0.000 -0.000 3/13824 80.0 6.589 3.982 8.067 -0.000 0.000 -0.000 3/13824 90.0 5.613 3.414 6.961 -0.000 0.000 -0.000 3/13824 100.0 4.894 2.991 6.136 -0.000 0.000 -0.000 3/13824 110.0 4.344 2.664 5.495 -0.000 0.000 -0.000 3/13824 120.0 3.909 2.404 4.982 -0.000 0.000 -0.000 3/13824 130.0 3.556 2.191 4.561 -0.000 0.000 -0.000 3/13824 140.0 3.265 2.015 4.209 -0.000 0.000 -0.000 3/13824 150.0 3.019 1.865 3.909 -0.000 0.000 -0.000 3/13824 160.0 2.809 1.737 3.651 -0.000 0.000 -0.000 3/13824 170.0 2.627 1.626 3.426 -0.000 0.000 -0.000 3/13824 180.0 2.468 1.528 3.228 -0.000 0.000 -0.000 3/13824 190.0 2.328 1.442 3.052 -0.000 0.000 -0.000 3/13824 200.0 2.204 1.366 2.895 -0.000 0.000 -0.000 3/13824 210.0 2.092 1.297 2.753 -0.000 0.000 -0.000 3/13824 220.0 1.991 1.235 2.625 -0.000 0.000 -0.000 3/13824 230.0 1.900 1.179 2.509 -0.000 0.000 -0.000 3/13824 240.0 1.817 1.127 2.402 -0.000 0.000 -0.000 3/13824 250.0 1.741 1.081 2.305 -0.000 0.000 -0.000 3/13824 260.0 1.672 1.037 2.215 -0.000 0.000 -0.000 3/13824 270.0 1.608 0.998 2.132 -0.000 0.000 -0.000 3/13824 280.0 1.548 0.961 2.055 -0.000 0.000 -0.000 3/13824 290.0 1.493 0.927 1.983 -0.000 0.000 -0.000 3/13824 300.0 1.442 0.895 1.916 -0.000 0.000 -0.000 3/13824 310.0 1.394 0.866 1.854 -0.000 0.000 -0.000 3/13824 320.0 1.349 0.838 1.796 -0.000 0.000 -0.000 3/13824 330.0 1.307 0.812 1.741 -0.000 0.000 -0.000 3/13824 340.0 1.268 0.788 1.689 -0.000 0.000 -0.000 3/13824 350.0 1.231 0.765 1.641 -0.000 0.000 -0.000 3/13824 360.0 1.196 0.743 1.595 -0.000 0.000 -0.000 3/13824 370.0 1.163 0.723 1.552 -0.000 0.000 -0.000 3/13824 380.0 1.132 0.703 1.510 -0.000 0.000 -0.000 3/13824 390.0 1.103 0.685 1.472 -0.000 0.000 -0.000 3/13824 400.0 1.075 0.668 1.435 -0.000 0.000 -0.000 3/13824 410.0 1.048 0.651 1.400 -0.000 0.000 -0.000 3/13824 420.0 1.023 0.635 1.366 -0.000 0.000 -0.000 3/13824 430.0 0.999 0.620 1.334 -0.000 0.000 -0.000 3/13824 440.0 0.976 0.606 1.304 -0.000 0.000 -0.000 3/13824 450.0 0.954 0.593 1.275 -0.000 0.000 -0.000 3/13824 460.0 0.933 0.580 1.247 -0.000 0.000 -0.000 3/13824 470.0 0.913 0.567 1.220 -0.000 0.000 -0.000 3/13824 480.0 0.893 0.555 1.195 -0.000 0.000 -0.000 3/13824 490.0 0.875 0.544 1.170 -0.000 0.000 -0.000 3/13824 500.0 0.857 0.533 1.147 -0.000 0.000 -0.000 3/13824 510.0 0.840 0.522 1.124 -0.000 0.000 -0.000 3/13824 520.0 0.824 0.512 1.103 -0.000 0.000 -0.000 3/13824 530.0 0.808 0.502 1.082 -0.000 0.000 -0.000 3/13824 540.0 0.793 0.493 1.062 -0.000 0.000 -0.000 3/13824 550.0 0.779 0.484 1.043 -0.000 0.000 -0.000 3/13824 560.0 0.765 0.475 1.024 -0.000 0.000 -0.000 3/13824 570.0 0.751 0.467 1.006 -0.000 0.000 -0.000 3/13824 580.0 0.738 0.459 0.989 -0.000 0.000 -0.000 3/13824 590.0 0.726 0.451 0.972 -0.000 0.000 -0.000 3/13824 600.0 0.713 0.443 0.956 -0.000 0.000 -0.000 3/13824 610.0 0.702 0.436 0.940 -0.000 0.000 -0.000 3/13824 620.0 0.690 0.429 0.925 -0.000 0.000 -0.000 3/13824 630.0 0.679 0.422 0.910 -0.000 0.000 -0.000 3/13824 640.0 0.669 0.416 0.896 -0.000 0.000 -0.000 3/13824 650.0 0.658 0.409 0.882 -0.000 0.000 -0.000 3/13824 660.0 0.648 0.403 0.869 -0.000 0.000 -0.000 3/13824 670.0 0.638 0.397 0.856 -0.000 0.000 -0.000 3/13824 680.0 0.629 0.391 0.843 -0.000 0.000 -0.000 3/13824 690.0 0.620 0.385 0.831 -0.000 0.000 -0.000 3/13824 700.0 0.611 0.380 0.819 -0.000 0.000 -0.000 3/13824 710.0 0.602 0.374 0.807 -0.000 0.000 -0.000 3/13824 720.0 0.594 0.369 0.796 -0.000 0.000 -0.000 3/13824 730.0 0.586 0.364 0.785 -0.000 0.000 -0.000 3/13824 740.0 0.578 0.359 0.775 -0.000 0.000 -0.000 3/13824 750.0 0.570 0.354 0.764 -0.000 0.000 -0.000 3/13824 760.0 0.563 0.350 0.754 -0.000 0.000 -0.000 3/13824 770.0 0.555 0.345 0.744 -0.000 0.000 -0.000 3/13824 780.0 0.548 0.341 0.735 -0.000 0.000 -0.000 3/13824 790.0 0.541 0.336 0.726 -0.000 0.000 -0.000 3/13824 800.0 0.534 0.332 0.717 -0.000 0.000 -0.000 3/13824 810.0 0.528 0.328 0.708 -0.000 0.000 -0.000 3/13824 820.0 0.521 0.324 0.699 -0.000 0.000 -0.000 3/13824 830.0 0.515 0.320 0.691 -0.000 0.000 -0.000 3/13824 840.0 0.509 0.316 0.682 -0.000 0.000 -0.000 3/13824 850.0 0.503 0.313 0.674 -0.000 0.000 -0.000 3/13824 860.0 0.497 0.309 0.667 -0.000 0.000 -0.000 3/13824 870.0 0.491 0.305 0.659 -0.000 0.000 -0.000 3/13824 880.0 0.486 0.302 0.651 -0.000 0.000 -0.000 3/13824 890.0 0.480 0.299 0.644 -0.000 0.000 -0.000 3/13824 900.0 0.475 0.295 0.637 -0.000 0.000 -0.000 3/13824 910.0 0.470 0.292 0.630 -0.000 0.000 -0.000 3/13824 920.0 0.464 0.289 0.623 -0.000 0.000 -0.000 3/13824 930.0 0.459 0.286 0.616 -0.000 0.000 -0.000 3/13824 940.0 0.455 0.283 0.610 -0.000 0.000 -0.000 3/13824 950.0 0.450 0.280 0.603 -0.000 0.000 -0.000 3/13824 960.0 0.445 0.277 0.597 -0.000 0.000 -0.000 3/13824 970.0 0.440 0.274 0.591 -0.000 0.000 -0.000 3/13824 980.0 0.436 0.271 0.585 -0.000 0.000 -0.000 3/13824 990.0 0.432 0.268 0.579 -0.000 0.000 -0.000 3/13824 1000.0 0.427 0.266 0.573 -0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m1848.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:57:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|