----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:11:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -3.353107595000000 7.458862505000001 3.217235515000001 b 3.353107595000000 -7.458862505000001 3.217235515000001 c 3.353107595000000 7.458862505000001 -3.217235515000001 Atomic positions (fractional): *1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 *3 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 4 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 *5 K 0.32466986374519 0.76144387772687 0.08611374147207 39.098 6 K 0.17533013625481 0.26144387772687 0.43677401398168 39.098 7 K 0.67533013625481 0.23855612227313 0.91388625852793 39.098 8 K 0.82466986374519 0.73855612227313 0.56322598601832 39.098 *9 As 0.90494219598643 0.20108971707945 0.10603191306587 74.922 10 As 0.09505780401357 0.79891028292055 0.89396808693413 74.922 11 As 0.59505780401357 0.70108971707945 0.29614752109302 74.922 12 As 0.40494219598643 0.29891028292055 0.70385247890698 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.706215190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.917725010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.434471030000002 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 3 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *5 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 3 6 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 4 7 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 3 8 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 4 *9 K 0.76144387772687 0.32466986374519 0.00000000000000 39.098 > 5 10 K 0.26144387772687 0.17533013625481 0.00000000000000 39.098 > 6 11 K 0.73855612227313 0.17533013625481 0.50000000000000 39.098 > 7 12 K 0.23855612227313 0.32466986374519 0.50000000000000 39.098 > 8 13 K 0.26144387772687 0.82466986374519 0.50000000000000 39.098 > 5 14 K 0.76144387772687 0.67533013625481 0.50000000000000 39.098 > 6 15 K 0.23855612227313 0.67533013625481 0.00000000000000 39.098 > 7 16 K 0.73855612227313 0.82466986374519 0.00000000000000 39.098 > 8 *17 As 0.70108971707945 0.40494219598643 0.50000000000000 74.922 > 9 18 As 0.79891028292055 0.09505780401357 0.00000000000000 74.922 > 10 19 As 0.20108971707945 0.09505780401357 0.50000000000000 74.922 > 11 20 As 0.29891028292055 0.40494219598643 0.00000000000000 74.922 > 12 21 As 0.20108971707945 0.90494219598643 0.00000000000000 74.922 > 9 22 As 0.29891028292055 0.59505780401357 0.50000000000000 74.922 > 10 23 As 0.70108971707945 0.59505780401357 0.00000000000000 74.922 > 11 24 As 0.79891028292055 0.90494219598643 0.50000000000000 74.922 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.412430380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.917725010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 19.303413090000006 Atomic positions (fractional): *1 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.25000000000000 0.00000000000000 0.58333333333333 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.58333333333333 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.91666666666667 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.91666666666667 22.990 > 1 7 Na 0.25000000000000 0.00000000000000 0.08333333333333 22.990 > 2 8 Na 0.75000000000000 0.00000000000000 0.08333333333333 22.990 > 2 9 Na 0.25000000000000 0.00000000000000 0.41666666666667 22.990 > 2 10 Na 0.75000000000000 0.00000000000000 0.41666666666667 22.990 > 2 11 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 2 12 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 2 13 Na 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 1 15 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 1 16 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 1 17 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 18 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 2 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 2 21 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 2 22 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 2 23 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 2 24 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 2 *25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 3 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 3 27 Al 0.00000000000000 0.00000000000000 0.58333333333333 26.982 > 3 28 Al 0.50000000000000 0.00000000000000 0.58333333333333 26.982 > 3 29 Al 0.00000000000000 0.00000000000000 0.91666666666667 26.982 > 3 30 Al 0.50000000000000 0.00000000000000 0.91666666666667 26.982 > 3 31 Al 0.00000000000000 0.00000000000000 0.08333333333333 26.982 > 4 32 Al 0.50000000000000 0.00000000000000 0.08333333333333 26.982 > 4 33 Al 0.00000000000000 0.00000000000000 0.41666666666667 26.982 > 4 34 Al 0.50000000000000 0.00000000000000 0.41666666666667 26.982 > 4 35 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 4 36 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 4 37 Al 0.25000000000000 0.50000000000000 0.08333333333333 26.982 > 3 38 Al 0.75000000000000 0.50000000000000 0.08333333333333 26.982 > 3 39 Al 0.25000000000000 0.50000000000000 0.41666666666667 26.982 > 3 40 Al 0.75000000000000 0.50000000000000 0.41666666666667 26.982 > 3 41 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 3 42 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 3 43 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 4 44 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 4 45 Al 0.25000000000000 0.50000000000000 0.58333333333333 26.982 > 4 46 Al 0.75000000000000 0.50000000000000 0.58333333333333 26.982 > 4 47 Al 0.25000000000000 0.50000000000000 0.91666666666667 26.982 > 4 48 Al 0.75000000000000 0.50000000000000 0.91666666666667 26.982 > 4 *49 K 0.38072193886344 0.32466986374519 0.00000000000000 39.098 > 5 50 K 0.88072193886344 0.32466986374519 0.00000000000000 39.098 > 5 51 K 0.38072193886344 0.32466986374519 0.33333333333333 39.098 > 5 52 K 0.88072193886344 0.32466986374519 0.33333333333333 39.098 > 5 53 K 0.38072193886344 0.32466986374519 0.66666666666667 39.098 > 5 54 K 0.88072193886344 0.32466986374519 0.66666666666667 39.098 > 5 55 K 0.13072193886344 0.17533013625481 0.00000000000000 39.098 > 6 56 K 0.63072193886344 0.17533013625481 0.00000000000000 39.098 > 6 57 K 0.13072193886344 0.17533013625481 0.33333333333333 39.098 > 6 58 K 0.63072193886344 0.17533013625481 0.33333333333333 39.098 > 6 59 K 0.13072193886344 0.17533013625481 0.66666666666667 39.098 > 6 60 K 0.63072193886344 0.17533013625481 0.66666666666667 39.098 > 6 61 K 0.36927806113656 0.17533013625481 0.16666666666667 39.098 > 7 62 K 0.86927806113656 0.17533013625481 0.16666666666667 39.098 > 7 63 K 0.36927806113656 0.17533013625481 0.50000000000000 39.098 > 7 64 K 0.86927806113656 0.17533013625481 0.50000000000000 39.098 > 7 65 K 0.36927806113656 0.17533013625481 0.83333333333333 39.098 > 7 66 K 0.86927806113656 0.17533013625481 0.83333333333333 39.098 > 7 67 K 0.11927806113656 0.32466986374519 0.16666666666667 39.098 > 8 68 K 0.61927806113656 0.32466986374519 0.16666666666667 39.098 > 8 69 K 0.11927806113656 0.32466986374519 0.50000000000000 39.098 > 8 70 K 0.61927806113656 0.32466986374519 0.50000000000000 39.098 > 8 71 K 0.11927806113656 0.32466986374519 0.83333333333333 39.098 > 8 72 K 0.61927806113656 0.32466986374519 0.83333333333333 39.098 > 8 73 K 0.13072193886344 0.82466986374519 0.16666666666667 39.098 > 5 74 K 0.63072193886344 0.82466986374519 0.16666666666667 39.098 > 5 75 K 0.13072193886344 0.82466986374519 0.50000000000000 39.098 > 5 76 K 0.63072193886344 0.82466986374519 0.50000000000000 39.098 > 5 77 K 0.13072193886344 0.82466986374519 0.83333333333333 39.098 > 5 78 K 0.63072193886344 0.82466986374519 0.83333333333333 39.098 > 5 79 K 0.38072193886344 0.67533013625481 0.16666666666667 39.098 > 6 80 K 0.88072193886344 0.67533013625481 0.16666666666667 39.098 > 6 81 K 0.38072193886344 0.67533013625481 0.50000000000000 39.098 > 6 82 K 0.88072193886344 0.67533013625481 0.50000000000000 39.098 > 6 83 K 0.38072193886344 0.67533013625481 0.83333333333333 39.098 > 6 84 K 0.88072193886344 0.67533013625481 0.83333333333333 39.098 > 6 85 K 0.11927806113656 0.67533013625481 0.00000000000000 39.098 > 7 86 K 0.61927806113656 0.67533013625481 0.00000000000000 39.098 > 7 87 K 0.11927806113656 0.67533013625481 0.33333333333333 39.098 > 7 88 K 0.61927806113656 0.67533013625481 0.33333333333333 39.098 > 7 89 K 0.11927806113656 0.67533013625481 0.66666666666667 39.098 > 7 90 K 0.61927806113656 0.67533013625481 0.66666666666667 39.098 > 7 91 K 0.36927806113656 0.82466986374519 0.00000000000000 39.098 > 8 92 K 0.86927806113656 0.82466986374519 0.00000000000000 39.098 > 8 93 K 0.36927806113656 0.82466986374519 0.33333333333333 39.098 > 8 94 K 0.86927806113656 0.82466986374519 0.33333333333333 39.098 > 8 95 K 0.36927806113656 0.82466986374519 0.66666666666667 39.098 > 8 96 K 0.86927806113656 0.82466986374519 0.66666666666667 39.098 > 8 *97 As 0.35054485853972 0.40494219598643 0.16666666666667 74.922 > 9 98 As 0.85054485853972 0.40494219598643 0.16666666666667 74.922 > 9 99 As 0.35054485853972 0.40494219598643 0.50000000000000 74.922 > 9 100 As 0.85054485853972 0.40494219598643 0.50000000000000 74.922 > 9 101 As 0.35054485853972 0.40494219598643 0.83333333333333 74.922 > 9 102 As 0.85054485853972 0.40494219598643 0.83333333333333 74.922 > 9 103 As 0.39945514146028 0.09505780401357 0.00000000000000 74.922 > 10 104 As 0.89945514146028 0.09505780401357 0.00000000000000 74.922 > 10 105 As 0.39945514146028 0.09505780401357 0.33333333333333 74.922 > 10 106 As 0.89945514146028 0.09505780401357 0.33333333333333 74.922 > 10 107 As 0.39945514146028 0.09505780401357 0.66666666666667 74.922 > 10 108 As 0.89945514146028 0.09505780401357 0.66666666666667 74.922 > 10 109 As 0.10054485853972 0.09505780401357 0.16666666666667 74.922 > 11 110 As 0.60054485853972 0.09505780401357 0.16666666666667 74.922 > 11 111 As 0.10054485853972 0.09505780401357 0.50000000000000 74.922 > 11 112 As 0.60054485853972 0.09505780401357 0.50000000000000 74.922 > 11 113 As 0.10054485853972 0.09505780401357 0.83333333333333 74.922 > 11 114 As 0.60054485853972 0.09505780401357 0.83333333333333 74.922 > 11 115 As 0.14945514146028 0.40494219598643 0.00000000000000 74.922 > 12 116 As 0.64945514146028 0.40494219598643 0.00000000000000 74.922 > 12 117 As 0.14945514146028 0.40494219598643 0.33333333333333 74.922 > 12 118 As 0.64945514146028 0.40494219598643 0.33333333333333 74.922 > 12 119 As 0.14945514146028 0.40494219598643 0.66666666666667 74.922 > 12 120 As 0.64945514146028 0.40494219598643 0.66666666666667 74.922 > 12 121 As 0.10054485853972 0.90494219598643 0.00000000000000 74.922 > 9 122 As 0.60054485853972 0.90494219598643 0.00000000000000 74.922 > 9 123 As 0.10054485853972 0.90494219598643 0.33333333333333 74.922 > 9 124 As 0.60054485853972 0.90494219598643 0.33333333333333 74.922 > 9 125 As 0.10054485853972 0.90494219598643 0.66666666666667 74.922 > 9 126 As 0.60054485853972 0.90494219598643 0.66666666666667 74.922 > 9 127 As 0.14945514146028 0.59505780401357 0.16666666666667 74.922 > 10 128 As 0.64945514146028 0.59505780401357 0.16666666666667 74.922 > 10 129 As 0.14945514146028 0.59505780401357 0.50000000000000 74.922 > 10 130 As 0.64945514146028 0.59505780401357 0.50000000000000 74.922 > 10 131 As 0.14945514146028 0.59505780401357 0.83333333333333 74.922 > 10 132 As 0.64945514146028 0.59505780401357 0.83333333333333 74.922 > 10 133 As 0.35054485853972 0.59505780401357 0.00000000000000 74.922 > 11 134 As 0.85054485853972 0.59505780401357 0.00000000000000 74.922 > 11 135 As 0.35054485853972 0.59505780401357 0.33333333333333 74.922 > 11 136 As 0.85054485853972 0.59505780401357 0.33333333333333 74.922 > 11 137 As 0.35054485853972 0.59505780401357 0.66666666666667 74.922 > 11 138 As 0.85054485853972 0.59505780401357 0.66666666666667 74.922 > 11 139 As 0.39945514146028 0.90494219598643 0.16666666666667 74.922 > 12 140 As 0.89945514146028 0.90494219598643 0.16666666666667 74.922 > 12 141 As 0.39945514146028 0.90494219598643 0.50000000000000 74.922 > 12 142 As 0.89945514146028 0.90494219598643 0.50000000000000 74.922 > 12 143 As 0.39945514146028 0.90494219598643 0.83333333333333 74.922 > 12 144 As 0.89945514146028 0.90494219598643 0.83333333333333 74.922 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3051127 0.0000000 0.0000000 0.0000000 5.9069526 0.0000000 0.0000000 0.0000000 8.5148476 -------------------------- Born effective charges -------------------------- 1 Na 1.3665202 0.0000000 0.0000000 0.0000000 0.2528620 0.0000000 0.0000000 0.0000000 0.8526429 2 Na 1.3665202 0.0000000 0.0000000 0.0000000 0.2528620 0.0000000 0.0000000 0.0000000 0.8526429 3 Al 1.2471441 0.0000000 0.0000000 0.0000000 0.8761600 0.0000000 0.0000000 0.0000000 3.2964130 4 Al 1.2471441 0.0000000 0.0000000 0.0000000 0.8761600 0.0000000 0.0000000 0.0000000 3.2964130 5 K 1.0403585 -0.2528387 0.0000000 -0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 6 K 1.0403585 0.2528387 0.0000000 0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 7 K 1.0403585 -0.2528387 0.0000000 -0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 8 K 1.0403585 0.2528387 0.0000000 0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 9 As -2.3471907 0.7431651 0.0000000 0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 10 As -2.3471907 0.7431651 0.0000000 0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 11 As -2.3471907 -0.7431651 0.0000000 -0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 12 As -2.3471907 -0.7431651 0.0000000 -0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 ---------------------------------------------------------------------------- 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): 0.006 Solver_block: 100 / 240 - Time: 1.514 Solver_block: 200 / 240 - Time: 1.553 Solver_block: 240 / 240 - Time: 0.685 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.776 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:11:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:11:36]------------------------- 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 -3.353107595000000 7.458862505000001 3.217235515000001 b 3.353107595000000 -7.458862505000001 3.217235515000001 c 3.353107595000000 7.458862505000001 -3.217235515000001 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 4 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 5 K 0.32466986374519 0.76144387772687 0.08611374147207 39.098 6 K 0.17533013625481 0.26144387772687 0.43677401398168 39.098 7 K 0.67533013625481 0.23855612227313 0.91388625852793 39.098 8 K 0.82466986374519 0.73855612227313 0.56322598601832 39.098 9 As 0.90494219598643 0.20108971707945 0.10603191306587 74.922 10 As 0.09505780401357 0.79891028292055 0.89396808693413 74.922 11 As 0.59505780401357 0.70108971707945 0.29614752109302 74.922 12 As 0.40494219598643 0.29891028292055 0.70385247890698 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.412430380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.917725010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 19.303413090000006 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.25000000000000 0.00000000000000 0.58333333333333 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.58333333333333 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.91666666666667 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.91666666666667 22.990 > 1 7 Na 0.25000000000000 0.00000000000000 0.08333333333333 22.990 > 7 8 Na 0.75000000000000 0.00000000000000 0.08333333333333 22.990 > 7 9 Na 0.25000000000000 0.00000000000000 0.41666666666667 22.990 > 7 10 Na 0.75000000000000 0.00000000000000 0.41666666666667 22.990 > 7 11 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 7 12 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 7 13 Na 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 1 15 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 1 16 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 1 17 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 18 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 7 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 7 21 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 7 22 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 7 23 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 7 24 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 7 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 25 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 25 27 Al 0.00000000000000 0.00000000000000 0.58333333333333 26.982 > 25 28 Al 0.50000000000000 0.00000000000000 0.58333333333333 26.982 > 25 29 Al 0.00000000000000 0.00000000000000 0.91666666666667 26.982 > 25 30 Al 0.50000000000000 0.00000000000000 0.91666666666667 26.982 > 25 31 Al 0.00000000000000 0.00000000000000 0.08333333333333 26.982 > 31 32 Al 0.50000000000000 0.00000000000000 0.08333333333333 26.982 > 31 33 Al 0.00000000000000 0.00000000000000 0.41666666666667 26.982 > 31 34 Al 0.50000000000000 0.00000000000000 0.41666666666667 26.982 > 31 35 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 31 36 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 31 37 Al 0.25000000000000 0.50000000000000 0.08333333333333 26.982 > 25 38 Al 0.75000000000000 0.50000000000000 0.08333333333333 26.982 > 25 39 Al 0.25000000000000 0.50000000000000 0.41666666666667 26.982 > 25 40 Al 0.75000000000000 0.50000000000000 0.41666666666667 26.982 > 25 41 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 25 42 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 25 43 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 31 44 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 31 45 Al 0.25000000000000 0.50000000000000 0.58333333333333 26.982 > 31 46 Al 0.75000000000000 0.50000000000000 0.58333333333333 26.982 > 31 47 Al 0.25000000000000 0.50000000000000 0.91666666666667 26.982 > 31 48 Al 0.75000000000000 0.50000000000000 0.91666666666667 26.982 > 31 49 K 0.38072193886344 0.32466986374519 0.00000000000000 39.098 > 49 50 K 0.88072193886344 0.32466986374519 0.00000000000000 39.098 > 49 51 K 0.38072193886344 0.32466986374519 0.33333333333333 39.098 > 49 52 K 0.88072193886344 0.32466986374519 0.33333333333333 39.098 > 49 53 K 0.38072193886344 0.32466986374519 0.66666666666667 39.098 > 49 54 K 0.88072193886344 0.32466986374519 0.66666666666667 39.098 > 49 55 K 0.13072193886344 0.17533013625481 0.00000000000000 39.098 > 55 56 K 0.63072193886344 0.17533013625481 0.00000000000000 39.098 > 55 57 K 0.13072193886344 0.17533013625481 0.33333333333333 39.098 > 55 58 K 0.63072193886344 0.17533013625481 0.33333333333333 39.098 > 55 59 K 0.13072193886344 0.17533013625481 0.66666666666667 39.098 > 55 60 K 0.63072193886344 0.17533013625481 0.66666666666667 39.098 > 55 61 K 0.36927806113656 0.17533013625481 0.16666666666667 39.098 > 61 62 K 0.86927806113656 0.17533013625481 0.16666666666667 39.098 > 61 63 K 0.36927806113656 0.17533013625481 0.50000000000000 39.098 > 61 64 K 0.86927806113656 0.17533013625481 0.50000000000000 39.098 > 61 65 K 0.36927806113656 0.17533013625481 0.83333333333333 39.098 > 61 66 K 0.86927806113656 0.17533013625481 0.83333333333333 39.098 > 61 67 K 0.11927806113656 0.32466986374519 0.16666666666667 39.098 > 67 68 K 0.61927806113656 0.32466986374519 0.16666666666667 39.098 > 67 69 K 0.11927806113656 0.32466986374519 0.50000000000000 39.098 > 67 70 K 0.61927806113656 0.32466986374519 0.50000000000000 39.098 > 67 71 K 0.11927806113656 0.32466986374519 0.83333333333333 39.098 > 67 72 K 0.61927806113656 0.32466986374519 0.83333333333333 39.098 > 67 73 K 0.13072193886344 0.82466986374519 0.16666666666667 39.098 > 49 74 K 0.63072193886344 0.82466986374519 0.16666666666667 39.098 > 49 75 K 0.13072193886344 0.82466986374519 0.50000000000000 39.098 > 49 76 K 0.63072193886344 0.82466986374519 0.50000000000000 39.098 > 49 77 K 0.13072193886344 0.82466986374519 0.83333333333333 39.098 > 49 78 K 0.63072193886344 0.82466986374519 0.83333333333333 39.098 > 49 79 K 0.38072193886344 0.67533013625481 0.16666666666667 39.098 > 55 80 K 0.88072193886344 0.67533013625481 0.16666666666667 39.098 > 55 81 K 0.38072193886344 0.67533013625481 0.50000000000000 39.098 > 55 82 K 0.88072193886344 0.67533013625481 0.50000000000000 39.098 > 55 83 K 0.38072193886344 0.67533013625481 0.83333333333333 39.098 > 55 84 K 0.88072193886344 0.67533013625481 0.83333333333333 39.098 > 55 85 K 0.11927806113656 0.67533013625481 0.00000000000000 39.098 > 61 86 K 0.61927806113656 0.67533013625481 0.00000000000000 39.098 > 61 87 K 0.11927806113656 0.67533013625481 0.33333333333333 39.098 > 61 88 K 0.61927806113656 0.67533013625481 0.33333333333333 39.098 > 61 89 K 0.11927806113656 0.67533013625481 0.66666666666667 39.098 > 61 90 K 0.61927806113656 0.67533013625481 0.66666666666667 39.098 > 61 91 K 0.36927806113656 0.82466986374519 0.00000000000000 39.098 > 67 92 K 0.86927806113656 0.82466986374519 0.00000000000000 39.098 > 67 93 K 0.36927806113656 0.82466986374519 0.33333333333333 39.098 > 67 94 K 0.86927806113656 0.82466986374519 0.33333333333333 39.098 > 67 95 K 0.36927806113656 0.82466986374519 0.66666666666667 39.098 > 67 96 K 0.86927806113656 0.82466986374519 0.66666666666667 39.098 > 67 97 As 0.35054485853972 0.40494219598643 0.16666666666667 74.922 > 97 98 As 0.85054485853972 0.40494219598643 0.16666666666667 74.922 > 97 99 As 0.35054485853972 0.40494219598643 0.50000000000000 74.922 > 97 100 As 0.85054485853972 0.40494219598643 0.50000000000000 74.922 > 97 101 As 0.35054485853972 0.40494219598643 0.83333333333333 74.922 > 97 102 As 0.85054485853972 0.40494219598643 0.83333333333333 74.922 > 97 103 As 0.39945514146028 0.09505780401357 0.00000000000000 74.922 > 103 104 As 0.89945514146028 0.09505780401357 0.00000000000000 74.922 > 103 105 As 0.39945514146028 0.09505780401357 0.33333333333333 74.922 > 103 106 As 0.89945514146028 0.09505780401357 0.33333333333333 74.922 > 103 107 As 0.39945514146028 0.09505780401357 0.66666666666667 74.922 > 103 108 As 0.89945514146028 0.09505780401357 0.66666666666667 74.922 > 103 109 As 0.10054485853972 0.09505780401357 0.16666666666667 74.922 > 109 110 As 0.60054485853972 0.09505780401357 0.16666666666667 74.922 > 109 111 As 0.10054485853972 0.09505780401357 0.50000000000000 74.922 > 109 112 As 0.60054485853972 0.09505780401357 0.50000000000000 74.922 > 109 113 As 0.10054485853972 0.09505780401357 0.83333333333333 74.922 > 109 114 As 0.60054485853972 0.09505780401357 0.83333333333333 74.922 > 109 115 As 0.14945514146028 0.40494219598643 0.00000000000000 74.922 > 115 116 As 0.64945514146028 0.40494219598643 0.00000000000000 74.922 > 115 117 As 0.14945514146028 0.40494219598643 0.33333333333333 74.922 > 115 118 As 0.64945514146028 0.40494219598643 0.33333333333333 74.922 > 115 119 As 0.14945514146028 0.40494219598643 0.66666666666667 74.922 > 115 120 As 0.64945514146028 0.40494219598643 0.66666666666667 74.922 > 115 121 As 0.10054485853972 0.90494219598643 0.00000000000000 74.922 > 97 122 As 0.60054485853972 0.90494219598643 0.00000000000000 74.922 > 97 123 As 0.10054485853972 0.90494219598643 0.33333333333333 74.922 > 97 124 As 0.60054485853972 0.90494219598643 0.33333333333333 74.922 > 97 125 As 0.10054485853972 0.90494219598643 0.66666666666667 74.922 > 97 126 As 0.60054485853972 0.90494219598643 0.66666666666667 74.922 > 97 127 As 0.14945514146028 0.59505780401357 0.16666666666667 74.922 > 103 128 As 0.64945514146028 0.59505780401357 0.16666666666667 74.922 > 103 129 As 0.14945514146028 0.59505780401357 0.50000000000000 74.922 > 103 130 As 0.64945514146028 0.59505780401357 0.50000000000000 74.922 > 103 131 As 0.14945514146028 0.59505780401357 0.83333333333333 74.922 > 103 132 As 0.64945514146028 0.59505780401357 0.83333333333333 74.922 > 103 133 As 0.35054485853972 0.59505780401357 0.00000000000000 74.922 > 109 134 As 0.85054485853972 0.59505780401357 0.00000000000000 74.922 > 109 135 As 0.35054485853972 0.59505780401357 0.33333333333333 74.922 > 109 136 As 0.85054485853972 0.59505780401357 0.33333333333333 74.922 > 109 137 As 0.35054485853972 0.59505780401357 0.66666666666667 74.922 > 109 138 As 0.85054485853972 0.59505780401357 0.66666666666667 74.922 > 109 139 As 0.39945514146028 0.90494219598643 0.16666666666667 74.922 > 115 140 As 0.89945514146028 0.90494219598643 0.16666666666667 74.922 > 115 141 As 0.39945514146028 0.90494219598643 0.50000000000000 74.922 > 115 142 As 0.89945514146028 0.90494219598643 0.50000000000000 74.922 > 115 143 As 0.39945514146028 0.90494219598643 0.83333333333333 74.922 > 115 144 As 0.89945514146028 0.90494219598643 0.83333333333333 74.922 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3051127 0.0000000 0.0000000 0.0000000 5.9069526 0.0000000 0.0000000 0.0000000 8.5148476 -------------------------- Born effective charges -------------------------- 1 Na 1.3665202 0.0000000 0.0000000 0.0000000 0.2528620 0.0000000 0.0000000 0.0000000 0.8526429 2 Na 1.3665202 0.0000000 0.0000000 0.0000000 0.2528620 0.0000000 0.0000000 0.0000000 0.8526429 3 Al 1.2471441 0.0000000 0.0000000 0.0000000 0.8761600 0.0000000 0.0000000 0.0000000 3.2964130 4 Al 1.2471441 0.0000000 0.0000000 0.0000000 0.8761600 0.0000000 0.0000000 0.0000000 3.2964130 5 K 1.0403585 -0.2528387 0.0000000 -0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 6 K 1.0403585 0.2528387 0.0000000 0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 7 K 1.0403585 -0.2528387 0.0000000 -0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 8 K 1.0403585 0.2528387 0.0000000 0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 9 As -2.3471907 0.7431651 0.0000000 0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 10 As -2.3471907 0.7431651 0.0000000 0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 11 As -2.3471907 -0.7431651 0.0000000 -0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 12 As -2.3471907 -0.7431651 0.0000000 -0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 2026-01-07 23:11:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:11:54]------------------------- 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 -3.353107595000000 7.458862505000001 3.217235515000001 b 3.353107595000000 -7.458862505000001 3.217235515000001 c 3.353107595000000 7.458862505000001 -3.217235515000001 Atomic positions (fractional): 1 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 Al 0.75000000000000 0.75000000000000 0.00000000000000 26.982 4 Al 0.25000000000000 0.25000000000000 0.00000000000000 26.982 5 K 0.32466986374519 0.76144387772687 0.08611374147207 39.098 6 K 0.17533013625481 0.26144387772687 0.43677401398168 39.098 7 K 0.67533013625481 0.23855612227313 0.91388625852793 39.098 8 K 0.82466986374519 0.73855612227313 0.56322598601832 39.098 9 As 0.90494219598643 0.20108971707945 0.10603191306587 74.922 10 As 0.09505780401357 0.79891028292055 0.89396808693413 74.922 11 As 0.59505780401357 0.70108971707945 0.29614752109302 74.922 12 As 0.40494219598643 0.29891028292055 0.70385247890698 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.412430380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.917725010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 19.303413090000006 Atomic positions (fractional): 1 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.25000000000000 0.00000000000000 0.58333333333333 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.58333333333333 22.990 > 1 5 Na 0.25000000000000 0.00000000000000 0.91666666666667 22.990 > 1 6 Na 0.75000000000000 0.00000000000000 0.91666666666667 22.990 > 1 7 Na 0.25000000000000 0.00000000000000 0.08333333333333 22.990 > 7 8 Na 0.75000000000000 0.00000000000000 0.08333333333333 22.990 > 7 9 Na 0.25000000000000 0.00000000000000 0.41666666666667 22.990 > 7 10 Na 0.75000000000000 0.00000000000000 0.41666666666667 22.990 > 7 11 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 7 12 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 7 13 Na 0.00000000000000 0.50000000000000 0.08333333333333 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.08333333333333 22.990 > 1 15 Na 0.00000000000000 0.50000000000000 0.41666666666667 22.990 > 1 16 Na 0.50000000000000 0.50000000000000 0.41666666666667 22.990 > 1 17 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 18 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 7 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 7 21 Na 0.00000000000000 0.50000000000000 0.58333333333333 22.990 > 7 22 Na 0.50000000000000 0.50000000000000 0.58333333333333 22.990 > 7 23 Na 0.00000000000000 0.50000000000000 0.91666666666667 22.990 > 7 24 Na 0.50000000000000 0.50000000000000 0.91666666666667 22.990 > 7 25 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 25 26 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 25 27 Al 0.00000000000000 0.00000000000000 0.58333333333333 26.982 > 25 28 Al 0.50000000000000 0.00000000000000 0.58333333333333 26.982 > 25 29 Al 0.00000000000000 0.00000000000000 0.91666666666667 26.982 > 25 30 Al 0.50000000000000 0.00000000000000 0.91666666666667 26.982 > 25 31 Al 0.00000000000000 0.00000000000000 0.08333333333333 26.982 > 31 32 Al 0.50000000000000 0.00000000000000 0.08333333333333 26.982 > 31 33 Al 0.00000000000000 0.00000000000000 0.41666666666667 26.982 > 31 34 Al 0.50000000000000 0.00000000000000 0.41666666666667 26.982 > 31 35 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 31 36 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 31 37 Al 0.25000000000000 0.50000000000000 0.08333333333333 26.982 > 25 38 Al 0.75000000000000 0.50000000000000 0.08333333333333 26.982 > 25 39 Al 0.25000000000000 0.50000000000000 0.41666666666667 26.982 > 25 40 Al 0.75000000000000 0.50000000000000 0.41666666666667 26.982 > 25 41 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 > 25 42 Al 0.75000000000000 0.50000000000000 0.75000000000000 26.982 > 25 43 Al 0.25000000000000 0.50000000000000 0.25000000000000 26.982 > 31 44 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 > 31 45 Al 0.25000000000000 0.50000000000000 0.58333333333333 26.982 > 31 46 Al 0.75000000000000 0.50000000000000 0.58333333333333 26.982 > 31 47 Al 0.25000000000000 0.50000000000000 0.91666666666667 26.982 > 31 48 Al 0.75000000000000 0.50000000000000 0.91666666666667 26.982 > 31 49 K 0.38072193886344 0.32466986374519 0.00000000000000 39.098 > 49 50 K 0.88072193886344 0.32466986374519 0.00000000000000 39.098 > 49 51 K 0.38072193886344 0.32466986374519 0.33333333333333 39.098 > 49 52 K 0.88072193886344 0.32466986374519 0.33333333333333 39.098 > 49 53 K 0.38072193886344 0.32466986374519 0.66666666666667 39.098 > 49 54 K 0.88072193886344 0.32466986374519 0.66666666666667 39.098 > 49 55 K 0.13072193886344 0.17533013625481 0.00000000000000 39.098 > 55 56 K 0.63072193886344 0.17533013625481 0.00000000000000 39.098 > 55 57 K 0.13072193886344 0.17533013625481 0.33333333333333 39.098 > 55 58 K 0.63072193886344 0.17533013625481 0.33333333333333 39.098 > 55 59 K 0.13072193886344 0.17533013625481 0.66666666666667 39.098 > 55 60 K 0.63072193886344 0.17533013625481 0.66666666666667 39.098 > 55 61 K 0.36927806113656 0.17533013625481 0.16666666666667 39.098 > 61 62 K 0.86927806113656 0.17533013625481 0.16666666666667 39.098 > 61 63 K 0.36927806113656 0.17533013625481 0.50000000000000 39.098 > 61 64 K 0.86927806113656 0.17533013625481 0.50000000000000 39.098 > 61 65 K 0.36927806113656 0.17533013625481 0.83333333333333 39.098 > 61 66 K 0.86927806113656 0.17533013625481 0.83333333333333 39.098 > 61 67 K 0.11927806113656 0.32466986374519 0.16666666666667 39.098 > 67 68 K 0.61927806113656 0.32466986374519 0.16666666666667 39.098 > 67 69 K 0.11927806113656 0.32466986374519 0.50000000000000 39.098 > 67 70 K 0.61927806113656 0.32466986374519 0.50000000000000 39.098 > 67 71 K 0.11927806113656 0.32466986374519 0.83333333333333 39.098 > 67 72 K 0.61927806113656 0.32466986374519 0.83333333333333 39.098 > 67 73 K 0.13072193886344 0.82466986374519 0.16666666666667 39.098 > 49 74 K 0.63072193886344 0.82466986374519 0.16666666666667 39.098 > 49 75 K 0.13072193886344 0.82466986374519 0.50000000000000 39.098 > 49 76 K 0.63072193886344 0.82466986374519 0.50000000000000 39.098 > 49 77 K 0.13072193886344 0.82466986374519 0.83333333333333 39.098 > 49 78 K 0.63072193886344 0.82466986374519 0.83333333333333 39.098 > 49 79 K 0.38072193886344 0.67533013625481 0.16666666666667 39.098 > 55 80 K 0.88072193886344 0.67533013625481 0.16666666666667 39.098 > 55 81 K 0.38072193886344 0.67533013625481 0.50000000000000 39.098 > 55 82 K 0.88072193886344 0.67533013625481 0.50000000000000 39.098 > 55 83 K 0.38072193886344 0.67533013625481 0.83333333333333 39.098 > 55 84 K 0.88072193886344 0.67533013625481 0.83333333333333 39.098 > 55 85 K 0.11927806113656 0.67533013625481 0.00000000000000 39.098 > 61 86 K 0.61927806113656 0.67533013625481 0.00000000000000 39.098 > 61 87 K 0.11927806113656 0.67533013625481 0.33333333333333 39.098 > 61 88 K 0.61927806113656 0.67533013625481 0.33333333333333 39.098 > 61 89 K 0.11927806113656 0.67533013625481 0.66666666666667 39.098 > 61 90 K 0.61927806113656 0.67533013625481 0.66666666666667 39.098 > 61 91 K 0.36927806113656 0.82466986374519 0.00000000000000 39.098 > 67 92 K 0.86927806113656 0.82466986374519 0.00000000000000 39.098 > 67 93 K 0.36927806113656 0.82466986374519 0.33333333333333 39.098 > 67 94 K 0.86927806113656 0.82466986374519 0.33333333333333 39.098 > 67 95 K 0.36927806113656 0.82466986374519 0.66666666666667 39.098 > 67 96 K 0.86927806113656 0.82466986374519 0.66666666666667 39.098 > 67 97 As 0.35054485853972 0.40494219598643 0.16666666666667 74.922 > 97 98 As 0.85054485853972 0.40494219598643 0.16666666666667 74.922 > 97 99 As 0.35054485853972 0.40494219598643 0.50000000000000 74.922 > 97 100 As 0.85054485853972 0.40494219598643 0.50000000000000 74.922 > 97 101 As 0.35054485853972 0.40494219598643 0.83333333333333 74.922 > 97 102 As 0.85054485853972 0.40494219598643 0.83333333333333 74.922 > 97 103 As 0.39945514146028 0.09505780401357 0.00000000000000 74.922 > 103 104 As 0.89945514146028 0.09505780401357 0.00000000000000 74.922 > 103 105 As 0.39945514146028 0.09505780401357 0.33333333333333 74.922 > 103 106 As 0.89945514146028 0.09505780401357 0.33333333333333 74.922 > 103 107 As 0.39945514146028 0.09505780401357 0.66666666666667 74.922 > 103 108 As 0.89945514146028 0.09505780401357 0.66666666666667 74.922 > 103 109 As 0.10054485853972 0.09505780401357 0.16666666666667 74.922 > 109 110 As 0.60054485853972 0.09505780401357 0.16666666666667 74.922 > 109 111 As 0.10054485853972 0.09505780401357 0.50000000000000 74.922 > 109 112 As 0.60054485853972 0.09505780401357 0.50000000000000 74.922 > 109 113 As 0.10054485853972 0.09505780401357 0.83333333333333 74.922 > 109 114 As 0.60054485853972 0.09505780401357 0.83333333333333 74.922 > 109 115 As 0.14945514146028 0.40494219598643 0.00000000000000 74.922 > 115 116 As 0.64945514146028 0.40494219598643 0.00000000000000 74.922 > 115 117 As 0.14945514146028 0.40494219598643 0.33333333333333 74.922 > 115 118 As 0.64945514146028 0.40494219598643 0.33333333333333 74.922 > 115 119 As 0.14945514146028 0.40494219598643 0.66666666666667 74.922 > 115 120 As 0.64945514146028 0.40494219598643 0.66666666666667 74.922 > 115 121 As 0.10054485853972 0.90494219598643 0.00000000000000 74.922 > 97 122 As 0.60054485853972 0.90494219598643 0.00000000000000 74.922 > 97 123 As 0.10054485853972 0.90494219598643 0.33333333333333 74.922 > 97 124 As 0.60054485853972 0.90494219598643 0.33333333333333 74.922 > 97 125 As 0.10054485853972 0.90494219598643 0.66666666666667 74.922 > 97 126 As 0.60054485853972 0.90494219598643 0.66666666666667 74.922 > 97 127 As 0.14945514146028 0.59505780401357 0.16666666666667 74.922 > 103 128 As 0.64945514146028 0.59505780401357 0.16666666666667 74.922 > 103 129 As 0.14945514146028 0.59505780401357 0.50000000000000 74.922 > 103 130 As 0.64945514146028 0.59505780401357 0.50000000000000 74.922 > 103 131 As 0.14945514146028 0.59505780401357 0.83333333333333 74.922 > 103 132 As 0.64945514146028 0.59505780401357 0.83333333333333 74.922 > 103 133 As 0.35054485853972 0.59505780401357 0.00000000000000 74.922 > 109 134 As 0.85054485853972 0.59505780401357 0.00000000000000 74.922 > 109 135 As 0.35054485853972 0.59505780401357 0.33333333333333 74.922 > 109 136 As 0.85054485853972 0.59505780401357 0.33333333333333 74.922 > 109 137 As 0.35054485853972 0.59505780401357 0.66666666666667 74.922 > 109 138 As 0.85054485853972 0.59505780401357 0.66666666666667 74.922 > 109 139 As 0.39945514146028 0.90494219598643 0.16666666666667 74.922 > 115 140 As 0.89945514146028 0.90494219598643 0.16666666666667 74.922 > 115 141 As 0.39945514146028 0.90494219598643 0.50000000000000 74.922 > 115 142 As 0.89945514146028 0.90494219598643 0.50000000000000 74.922 > 115 143 As 0.39945514146028 0.90494219598643 0.83333333333333 74.922 > 115 144 As 0.89945514146028 0.90494219598643 0.83333333333333 74.922 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.3051127 0.0000000 0.0000000 0.0000000 5.9069526 0.0000000 0.0000000 0.0000000 8.5148476 -------------------------- Born effective charges -------------------------- 1 Na 1.3665202 0.0000000 0.0000000 0.0000000 0.2528620 0.0000000 0.0000000 0.0000000 0.8526429 2 Na 1.3665202 0.0000000 0.0000000 0.0000000 0.2528620 0.0000000 0.0000000 0.0000000 0.8526429 3 Al 1.2471441 0.0000000 0.0000000 0.0000000 0.8761600 0.0000000 0.0000000 0.0000000 3.2964130 4 Al 1.2471441 0.0000000 0.0000000 0.0000000 0.8761600 0.0000000 0.0000000 0.0000000 3.2964130 5 K 1.0403585 -0.2528387 0.0000000 -0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 6 K 1.0403585 0.2528387 0.0000000 0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 7 K 1.0403585 -0.2528387 0.0000000 -0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 8 K 1.0403585 0.2528387 0.0000000 0.1273147 1.3585137 0.0000000 0.0000000 0.0000000 1.1161586 9 As -2.3471907 0.7431651 0.0000000 0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 10 As -2.3471907 0.7431651 0.0000000 0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 11 As -2.3471907 -0.7431651 0.0000000 -0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 12 As -2.3471907 -0.7431651 0.0000000 -0.5162699 -1.9230246 0.0000000 0.0000000 0.0000000 -3.1906866 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 1 336 ] Grid generation matrix: [ 0 7 7 ] [ 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: 295, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 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 2.345 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 6.120 ( 0.000 0.000 0.000) 0.000 6.715 ( 0.000 0.000 0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 7.757 ( 0.000 0.000 0.000) 0.000 7.768 ( 0.000 0.000 0.000) 0.000 9.426 ( 0.000 0.000 0.000) 0.000 9.646 ( 0.000 0.000 0.000) 0.000 9.817 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.66 -0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -4.967 2.689 10.777) 12.167 1.786 ( -6.556 3.911 9.055) 11.844 2.088 ( -0.506 -1.311 0.132) 1.411 2.160 ( 1.380 -2.507 6.712) 7.297 2.337 ( -2.246 -8.941 0.990) 9.272 2.353 ( -3.454 -4.292 2.840) 6.198 2.512 ( 1.199 4.813 -7.842) 9.279 2.665 ( 2.721 5.683 -4.252) 7.602 2.810 ( 3.873 2.078 4.327) 6.168 2.847 ( 3.422 0.606 -5.223) 6.274 2.933 ( 7.640 -1.627 1.440) 7.942 3.059 ( 7.066 1.878 -1.087) 7.391 3.094 ( 8.332 5.480 -0.037) 9.973 3.217 ( -3.187 1.301 1.174) 3.637 3.285 ( -2.580 0.018 -5.223) 5.825 3.453 ( 5.058 0.465 -11.318) 12.406 3.705 ( -1.591 1.061 0.937) 2.130 3.767 ( -1.059 -4.340 -3.618) 5.748 3.982 ( -0.530 -5.106 0.974) 5.225 4.028 ( -4.639 -0.700 2.001) 5.101 4.174 ( -5.955 -2.384 2.159) 6.768 4.282 ( -0.620 2.999 -0.024) 3.063 4.903 ( -1.061 -0.248 4.725) 4.849 4.972 ( 0.202 0.521 2.079) 2.153 5.167 ( -4.079 -1.495 11.886) 12.655 5.456 ( -2.217 1.340 1.764) 3.134 5.504 ( 1.115 0.197 6.329) 6.429 5.841 ( -5.433 -0.047 5.162) 7.494 6.121 ( -4.799 -0.146 -9.082) 10.273 6.161 ( 0.859 0.240 -17.115) 17.139 7.727 ( 0.413 -0.282 2.689) 2.735 7.755 ( 2.796 0.507 2.205) 3.597 8.787 ( 7.548 -5.563 18.945) 21.138 9.516 ( -1.463 1.349 -5.864) 6.193 9.556 ( 1.761 0.559 -6.897) 7.140 9.594 ( -1.065 2.204 -0.200) 2.456 ======================= Grid point 2 (3/72) ======================= q-point: (-0.67 0.42 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 5.543 -0.778 -10.413) 11.822 1.836 ( 9.645 -2.114 -3.257) 10.397 1.976 ( -0.244 -2.273 -8.054) 8.372 2.173 ( 5.821 0.760 -2.084) 6.229 2.233 ( -5.030 3.136 -8.776) 10.590 2.326 ( -1.156 5.232 -1.072) 5.465 2.538 ( -7.053 -0.546 7.117) 10.035 2.556 ( -0.457 -1.830 -0.067) 1.888 2.665 ( -5.552 1.703 -6.598) 8.790 2.885 ( -1.501 -2.693 5.654) 6.440 2.954 ( -2.071 -4.098 2.914) 5.438 3.046 ( 2.913 -2.814 9.890) 10.687 3.061 ( -2.656 -0.335 5.383) 6.011 3.188 ( -2.989 -0.386 -1.746) 3.483 3.467 ( 1.048 -0.118 8.159) 8.227 3.625 ( 0.418 0.213 1.568) 1.636 3.666 ( -1.267 -1.290 6.309) 6.563 3.842 ( 3.328 8.277 -0.772) 8.954 3.998 ( 0.093 1.666 2.508) 3.012 4.096 ( 3.738 -1.477 -0.984) 4.138 4.226 ( -2.541 -2.324 -2.250) 4.113 4.249 ( 3.450 1.138 -2.432) 4.372 4.840 ( 3.462 0.630 -7.668) 8.437 4.880 ( -0.063 -0.304 -7.543) 7.549 4.929 ( -2.135 -0.185 -10.006) 10.233 5.293 ( -0.687 -0.846 -6.411) 6.503 5.528 ( -0.613 0.158 0.078) 0.638 5.915 ( 4.157 -0.049 -0.173) 4.161 6.387 ( 2.675 0.479 9.054) 9.453 6.447 ( -0.678 -0.223 13.500) 13.519 7.616 ( -2.397 -0.088 -4.417) 5.026 7.652 ( -0.475 0.075 -3.799) 3.829 8.291 ( -1.953 1.630 -19.262) 19.429 9.527 ( -1.084 0.262 -3.583) 3.753 9.588 ( 1.064 0.547 -1.258) 1.736 9.757 ( -0.861 -2.075 11.933) 12.142 ======================= Grid point 3 (4/72) ======================= q-point: (-0.01 0.13 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 17.265 -0.000 16.899) 24.159 0.716 ( 17.542 -0.000 16.364) 23.989 1.176 ( 22.023 -0.000 31.502) 38.436 2.355 ( -3.908 0.000 1.134) 4.070 2.371 ( 1.291 0.000 -3.776) 3.990 2.447 ( -3.062 0.000 -1.349) 3.346 2.580 ( 4.306 -0.000 -1.278) 4.491 2.718 ( -4.372 0.000 2.820) 5.203 2.838 ( -7.820 0.000 0.211) 7.823 2.856 ( -1.959 0.000 -2.731) 3.361 3.002 ( 1.265 0.000 -4.843) 5.006 3.013 ( 0.375 -0.000 2.508) 2.536 3.153 ( -9.015 0.000 -3.780) 9.775 3.400 ( 4.412 0.000 -6.795) 8.102 3.557 ( -6.308 0.000 -3.733) 7.330 3.708 ( 1.847 -0.000 -0.077) 1.849 3.826 ( -0.881 -0.000 1.291) 1.563 3.878 ( 8.960 -0.000 5.333) 10.427 3.950 ( 5.228 -0.000 1.333) 5.395 4.009 ( -2.967 0.000 0.566) 3.021 4.048 ( 2.448 -0.000 -1.496) 2.869 4.315 ( -0.730 0.000 -5.414) 5.463 4.549 ( 1.984 -0.000 9.520) 9.725 4.857 ( -6.745 0.000 3.747) 7.716 4.917 ( -0.709 -0.000 1.140) 1.343 5.247 ( -1.975 -0.000 2.176) 2.939 5.474 ( 10.124 -0.000 -0.507) 10.137 5.615 ( -0.885 0.000 0.448) 0.992 6.348 ( 13.695 0.000 -14.349) 19.835 6.645 ( -0.391 0.000 -6.671) 6.682 7.622 ( -0.497 -0.000 1.837) 1.903 7.732 ( -3.567 0.000 1.465) 3.856 8.513 ( -28.857 -0.000 35.893) 46.054 9.549 ( 1.976 0.000 -2.271) 3.011 9.566 ( -2.822 0.000 -3.365) 4.392 9.801 ( 2.312 0.000 -4.727) 5.262 ======================= Grid point 4 (5/72) ======================= q-point: (-0.35 -0.15 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( -2.871 -0.420 -6.340) 6.972 1.719 ( -3.402 1.037 -1.199) 3.753 2.092 ( 0.275 -3.412 -0.365) 3.442 2.206 ( 0.587 4.303 5.066) 6.673 2.342 ( -2.837 -3.157 3.306) 5.380 2.421 ( 0.485 2.183 1.894) 2.931 2.484 ( 5.981 -2.737 4.047) 7.723 2.612 ( 2.454 6.053 -5.444) 8.503 2.857 ( -0.726 -3.517 -0.627) 3.645 2.897 ( -1.078 -1.121 -0.423) 1.612 3.066 ( 1.153 -0.053 -8.439) 8.517 3.099 ( 0.109 0.988 -1.972) 2.209 3.153 ( -0.749 -3.291 1.491) 3.690 3.198 ( 1.886 0.697 -4.641) 5.058 3.376 ( 7.447 0.265 0.187) 7.454 3.395 ( 8.273 1.167 5.174) 9.827 3.697 ( 1.479 1.332 2.296) 3.039 3.724 ( -2.458 3.115 0.703) 4.029 3.977 ( -2.036 -2.124 0.674) 3.019 4.003 ( -0.017 -0.468 1.265) 1.349 4.119 ( -3.580 -3.483 2.876) 5.763 4.204 ( -4.048 2.538 -1.997) 5.179 4.964 ( 0.040 -0.096 1.639) 1.642 4.980 ( 0.505 1.010 -1.650) 1.999 5.230 ( -4.277 -0.944 6.223) 7.610 5.246 ( -5.568 0.369 -6.130) 8.289 5.838 ( 1.337 -0.015 -16.442) 16.496 5.840 ( 1.445 0.130 15.455) 15.523 5.874 ( -3.539 -0.084 2.820) 4.526 5.875 ( -3.360 -0.008 -2.225) 4.030 7.772 ( 0.204 -0.648 1.681) 1.813 7.787 ( 0.210 0.617 -1.948) 2.054 9.244 ( 4.746 -6.495 12.897) 15.200 9.390 ( 2.595 4.374 -7.179) 8.798 9.480 ( 0.134 -1.359 -2.101) 2.506 9.549 ( -1.468 3.331 -1.880) 4.097 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.32 -0.44 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -9.316 -0.101 -8.494) 12.607 1.703 ( -15.302 2.972 -3.719) 16.026 1.854 ( 2.939 -3.365 -5.866) 7.374 2.019 ( -4.092 1.618 -2.763) 5.195 2.303 ( 2.911 -3.388 2.013) 4.900 2.369 ( 5.439 1.622 1.133) 5.787 2.526 ( 4.620 1.218 -6.213) 7.837 2.561 ( 0.229 -0.464 -2.940) 2.985 2.607 ( 4.055 3.097 3.351) 6.104 2.897 ( -4.744 3.596 3.221) 6.768 2.935 ( -1.378 -2.547 1.907) 3.467 3.106 ( -2.963 -0.832 3.532) 4.685 3.179 ( 3.357 2.184 2.300) 4.618 3.248 ( 0.953 -0.495 4.872) 4.989 3.490 ( 1.258 -1.921 -4.390) 4.954 3.654 ( -1.006 0.250 6.592) 6.673 3.833 ( -1.546 -0.402 5.543) 5.768 3.947 ( 4.961 7.932 -0.583) 9.374 4.027 ( -3.226 -6.472 -0.532) 7.252 4.108 ( 0.205 -3.945 -3.697) 5.410 4.177 ( 0.895 1.681 6.041) 6.334 4.251 ( -1.300 -0.276 2.283) 2.642 4.666 ( -1.677 -0.310 -8.053) 8.231 4.684 ( 0.955 0.048 -11.463) 11.502 4.856 ( 1.199 -0.114 -1.086) 1.622 5.178 ( 0.613 -0.465 -4.242) 4.311 5.527 ( 0.715 0.640 0.368) 1.028 5.918 ( -4.831 0.052 0.344) 4.844 6.567 ( -0.793 -0.831 7.389) 7.478 6.642 ( 0.041 0.298 7.012) 7.019 7.543 ( 2.678 0.044 -2.679) 3.788 7.588 ( 0.541 -0.031 -2.541) 2.598 7.973 ( 2.429 -0.640 -15.348) 15.553 9.450 ( 1.331 0.634 -2.669) 3.049 9.565 ( 0.139 0.193 -1.170) 1.194 9.920 ( -1.531 0.056 6.479) 6.658 ======================= Grid point 6 (7/72) ======================= q-point: (-0.02 0.27 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 16.790 -0.000 17.748) 24.432 1.358 ( 16.559 -0.000 11.531) 20.179 2.030 ( 7.922 -0.000 18.385) 20.020 2.167 ( -12.244 0.000 2.442) 12.486 2.348 ( 2.713 0.000 -2.045) 3.398 2.388 ( -0.807 0.000 -1.892) 2.057 2.560 ( -4.922 0.000 -0.202) 4.926 2.708 ( -0.173 0.000 -5.364) 5.367 2.738 ( -1.044 -0.000 0.717) 1.266 2.770 ( -5.148 -0.000 5.674) 7.661 2.908 ( 1.083 0.000 -9.683) 9.743 2.989 ( -2.460 -0.000 4.135) 4.812 2.995 ( -1.225 0.000 -4.587) 4.748 3.324 ( 3.567 0.000 -6.899) 7.767 3.334 ( -6.342 0.000 -3.543) 7.265 3.637 ( -0.738 0.000 -9.344) 9.373 3.819 ( -1.881 0.000 0.352) 1.914 3.871 ( -5.059 0.000 -4.205) 6.578 4.078 ( 2.701 -0.000 -0.945) 2.861 4.102 ( 1.730 0.000 -1.370) 2.207 4.126 ( 4.956 -0.000 3.253) 5.929 4.226 ( 2.081 -0.000 2.323) 3.119 4.814 ( 3.036 -0.000 9.391) 9.870 4.887 ( -1.106 -0.000 6.497) 6.590 4.965 ( -0.929 -0.000 8.193) 8.245 5.297 ( -0.967 -0.000 6.298) 6.372 5.505 ( 0.633 0.000 -3.131) 3.194 5.768 ( 7.990 -0.000 2.486) 8.367 6.324 ( 6.114 0.000 -10.295) 11.974 6.442 ( -0.594 0.000 -13.017) 13.031 7.667 ( -0.585 -0.000 3.692) 3.738 7.683 ( -4.198 -0.000 2.858) 5.079 8.602 ( -16.060 -0.000 22.646) 27.763 9.475 ( -0.102 0.000 -1.824) 1.827 9.575 ( 1.519 -0.000 1.135) 1.896 9.707 ( 2.035 0.000 -9.867) 10.075 ======================= Grid point 7 (8/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 0.000 -6.488 -18.035) 19.167 1.549 ( 0.000 -5.336 -16.165) 17.023 2.238 ( -0.000 2.572 10.489) 10.800 2.275 ( -0.000 7.659 -6.246) 9.882 2.355 ( 0.000 -2.864 2.642) 3.896 2.407 ( -0.000 5.095 -6.674) 8.397 2.498 ( 0.000 -1.074 -4.011) 4.152 2.649 ( 0.000 -5.777 -10.291) 11.802 2.768 ( 0.000 -3.982 -1.804) 4.372 2.784 ( -0.000 2.574 5.243) 5.841 2.923 ( 0.000 -3.026 7.880) 8.441 3.076 ( -0.000 0.639 -5.099) 5.139 3.210 ( 0.000 -6.160 2.617) 6.693 3.231 ( 0.000 -3.409 1.801) 3.855 3.484 ( -0.000 8.734 -0.232) 8.737 3.670 ( -0.000 1.256 2.383) 2.693 3.709 ( 0.000 -0.182 8.926) 8.928 3.801 ( -0.000 1.483 3.816) 4.094 3.903 ( -0.000 -0.039 -4.286) 4.286 4.057 ( -0.000 4.998 2.151) 5.441 4.093 ( 0.000 -6.067 2.096) 6.419 4.143 ( -0.000 2.795 -0.775) 2.900 4.899 ( -0.000 1.028 -7.306) 7.378 4.978 ( 0.000 -0.386 -0.331) 0.508 5.055 ( -0.000 -0.688 -5.680) 5.722 5.294 ( 0.000 0.345 4.442) 4.455 5.564 ( -0.000 -0.735 -12.361) 12.383 5.711 ( -0.000 0.118 -5.528) 5.529 5.947 ( 0.000 -0.031 5.594) 5.594 6.186 ( 0.000 -0.005 16.078) 16.078 7.729 ( -0.000 0.306 -3.251) 3.265 7.804 ( 0.000 -0.689 0.800) 1.055 9.293 ( -0.000 9.967 -9.819) 13.991 9.450 ( -0.000 1.761 0.870) 1.964 9.482 ( 0.000 -3.114 2.262) 3.849 9.541 ( 0.000 -5.024 7.654) 9.156 ======================= Grid point 8 (9/72) ======================= q-point: ( 0.31 -0.31 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -17.426 5.808 -0.000) 18.368 1.248 ( -22.279 7.436 -0.000) 23.487 1.596 ( -22.456 10.755 -0.000) 24.898 2.015 ( 10.626 -8.170 0.000) 13.404 2.366 ( 1.010 -4.822 -0.000) 4.926 2.429 ( -1.651 -3.299 -0.000) 3.689 2.545 ( 3.827 -6.055 0.000) 7.163 2.613 ( 6.134 5.568 0.000) 8.285 2.786 ( 0.043 7.557 0.000) 7.557 2.843 ( 4.631 3.286 0.000) 5.678 3.033 ( 6.018 2.506 0.000) 6.519 3.064 ( -2.099 0.399 -0.000) 2.137 3.249 ( -2.200 5.291 -0.000) 5.730 3.393 ( 9.872 0.146 0.000) 9.873 3.506 ( 2.618 -5.476 0.000) 6.070 3.649 ( -5.376 -3.055 -0.000) 6.183 3.811 ( -5.989 -0.168 -0.000) 5.992 3.896 ( -3.258 -5.721 -0.000) 6.583 3.984 ( 1.285 0.188 0.000) 1.299 4.070 ( -8.024 -0.039 -0.000) 8.024 4.177 ( 4.354 2.607 0.000) 5.075 4.392 ( -0.748 0.605 -0.000) 0.962 4.518 ( -4.324 -0.407 -0.000) 4.343 4.618 ( 8.634 0.267 0.000) 8.638 4.875 ( 1.440 -0.367 0.000) 1.486 5.180 ( 2.642 -0.124 0.000) 2.645 5.567 ( 2.206 0.319 0.000) 2.229 5.738 ( -11.404 0.137 -0.000) 11.405 6.624 ( -2.751 -4.881 -0.000) 5.603 6.717 ( 0.309 0.420 0.000) 0.521 7.579 ( 1.046 -0.115 0.000) 1.052 7.612 ( 5.384 -0.088 0.000) 5.385 7.794 ( -0.778 0.102 -0.000) 0.784 9.488 ( 2.792 0.043 0.000) 2.792 9.586 ( 3.316 0.950 0.000) 3.450 9.932 ( -2.852 1.431 -0.000) 3.191 ======================= Grid point 9 (10/72) ======================= q-point: (-0.03 0.40 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 12.004 -0.000 6.208) 13.514 1.857 ( -1.285 -0.000 11.033) 11.108 2.129 ( 1.765 -0.000 7.547) 7.750 2.180 ( 2.631 0.000 -8.419) 8.821 2.284 ( -5.843 0.000 -0.147) 5.845 2.386 ( -3.343 -0.000 3.769) 5.038 2.472 ( -5.744 -0.000 7.366) 9.341 2.608 ( 2.706 0.000 -5.019) 5.701 2.734 ( -0.937 0.000 -5.045) 5.132 2.751 ( -1.038 0.000 -0.168) 1.052 2.780 ( -0.504 -0.000 1.170) 1.274 2.880 ( 1.584 0.000 -1.205) 1.990 3.142 ( -6.502 0.000 -3.703) 7.483 3.192 ( 5.456 -0.000 5.692) 7.884 3.310 ( 2.805 0.000 -3.022) 4.123 3.346 ( -2.154 0.000 -15.188) 15.340 3.693 ( -0.599 0.000 -3.899) 3.944 3.753 ( -3.801 0.000 -0.546) 3.840 4.087 ( -1.983 -0.000 1.990) 2.809 4.121 ( 3.415 -0.000 -1.985) 3.950 4.252 ( 2.536 -0.000 2.181) 3.345 4.320 ( -0.204 -0.000 1.306) 1.321 4.935 ( 0.134 -0.000 2.888) 2.891 4.977 ( 0.164 -0.000 2.308) 2.313 5.286 ( 0.475 -0.000 21.084) 21.089 5.411 ( -0.881 -0.000 6.123) 6.186 5.498 ( 2.405 -0.000 -0.932) 2.580 5.943 ( 3.046 -0.000 3.111) 4.354 6.121 ( -0.409 0.000 -18.696) 18.700 6.212 ( 1.762 0.000 -9.506) 9.668 7.690 ( -1.021 -0.000 3.591) 3.734 7.721 ( -0.766 -0.000 2.818) 2.920 8.747 ( -8.362 -0.000 20.365) 22.015 9.389 ( 2.076 0.000 -13.888) 14.042 9.602 ( 2.201 -0.000 -1.446) 2.634 9.628 ( 0.184 -0.000 1.225) 1.239 ======================= Grid point 10 (11/72) ======================= q-point: (-0.36 0.11 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 7.805 -7.990 -17.114) 20.436 1.206 ( 6.528 -7.653 -19.371) 21.827 1.908 ( 9.140 -6.001 -26.771) 28.918 2.290 ( -5.780 3.656 0.399) 6.851 2.338 ( -1.853 3.977 -1.733) 4.717 2.383 ( 0.211 2.388 -0.646) 2.483 2.561 ( 5.391 -2.734 2.742) 6.638 2.654 ( -0.930 7.244 3.585) 8.135 2.749 ( -2.037 -1.860 6.698) 7.244 2.838 ( -2.265 -5.737 -0.184) 6.171 2.965 ( -0.192 -4.308 0.810) 4.388 3.151 ( -5.339 -0.596 3.098) 6.202 3.175 ( -3.884 -5.533 0.499) 6.778 3.253 ( 1.173 -1.473 6.174) 6.454 3.416 ( -3.932 5.399 2.587) 7.163 3.677 ( -1.854 0.622 3.584) 4.083 3.770 ( -2.076 2.809 -0.404) 3.517 3.855 ( 4.655 2.672 1.004) 5.461 3.960 ( 3.887 1.060 -1.719) 4.380 4.057 ( 0.423 2.339 -1.620) 2.876 4.152 ( 0.104 1.563 4.205) 4.488 4.179 ( 0.687 -4.600 2.051) 5.083 4.737 ( 2.145 1.183 -10.767) 11.042 4.930 ( -2.655 -0.181 -3.093) 4.080 4.966 ( 0.240 0.003 -4.719) 4.726 5.332 ( -1.577 -0.292 -5.601) 5.826 5.452 ( 5.210 -0.868 2.297) 5.760 5.650 ( 2.246 0.167 -3.572) 4.223 6.149 ( 8.148 0.573 7.185) 10.878 6.461 ( -0.452 -0.318 12.548) 12.560 7.671 ( 0.061 0.082 -3.115) 3.117 7.769 ( -2.893 -0.444 -1.678) 3.374 8.842 ( -14.399 12.171 -21.089) 28.288 9.484 ( 1.956 0.255 0.575) 2.055 9.566 ( -0.381 -2.980 4.089) 5.075 9.702 ( 0.579 -2.874 8.081) 8.596 ======================= Grid point 11 (12/72) ======================= q-point: ( 0.30 -0.18 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -8.011 12.288 14.759) 20.808 0.880 ( -15.119 11.884 12.280) 22.817 1.380 ( -18.442 15.660 24.385) 34.350 2.250 ( 7.986 -7.514 2.457) 11.237 2.363 ( 0.624 -3.110 -2.728) 4.184 2.382 ( 0.329 -4.552 -0.401) 4.581 2.608 ( -7.758 5.711 -1.556) 9.758 2.660 ( 1.797 -11.373 3.692) 12.091 2.759 ( 4.690 3.007 2.639) 6.165 2.932 ( 3.280 6.351 -7.659) 10.476 3.065 ( -1.524 6.658 -7.580) 10.203 3.138 ( 8.611 4.185 2.249) 9.835 3.217 ( 5.266 4.041 -2.889) 7.239 3.391 ( -5.121 -0.971 -6.087) 8.014 3.477 ( 2.275 -6.069 -3.979) 7.605 3.705 ( -0.221 -3.837 3.370) 5.112 3.716 ( 0.183 -0.469 2.252) 2.308 3.858 ( -7.003 -4.890 0.679) 8.569 3.920 ( 0.020 -1.612 1.905) 2.496 4.001 ( -1.353 -1.369 1.604) 2.505 4.240 ( 3.129 7.300 -4.095) 8.935 4.289 ( 0.142 1.106 -7.613) 7.695 4.532 ( -2.548 -1.293 9.160) 9.595 4.860 ( 6.810 0.306 3.633) 7.725 4.913 ( 0.681 -0.375 1.354) 1.562 5.255 ( 2.530 0.903 2.303) 3.538 5.478 ( -10.206 0.281 -0.225) 10.212 5.613 ( 0.687 -0.228 0.438) 0.846 6.307 ( -12.627 -2.937 -9.958) 16.348 6.651 ( 0.163 0.387 -6.768) 6.781 7.621 ( 0.494 -0.120 1.915) 1.981 7.733 ( 3.571 0.086 1.678) 3.947 8.308 ( 14.087 -12.998 34.562) 39.522 9.493 ( -1.809 -0.263 -0.535) 1.905 9.653 ( 4.230 2.640 -4.264) 6.561 9.828 ( -1.927 2.379 -4.639) 5.559 ======================= Grid point 12 (13/72) ======================= q-point: (-0.04 -0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -11.959 0.000 3.075) 12.348 2.001 ( -1.171 0.000 -1.956) 2.280 2.022 ( 0.646 -0.000 1.216) 1.377 2.195 ( 8.526 -0.000 -2.216) 8.810 2.352 ( -0.531 0.000 -2.774) 2.824 2.398 ( 0.505 -0.000 5.106) 5.131 2.503 ( -5.171 -0.000 5.306) 7.409 2.603 ( 3.793 0.000 -6.941) 7.910 2.643 ( -0.009 0.000 -1.297) 1.297 2.653 ( 2.478 -0.000 -0.160) 2.483 2.932 ( -1.192 0.000 -3.642) 3.833 3.032 ( 2.711 0.000 -14.434) 14.687 3.041 ( 3.501 -0.000 14.597) 15.011 3.052 ( 7.534 -0.000 3.755) 8.418 3.288 ( -0.523 -0.000 0.747) 0.912 3.290 ( -0.840 0.000 -3.690) 3.784 3.650 ( -3.057 0.000 0.039) 3.058 3.738 ( 4.300 -0.000 0.663) 4.350 4.069 ( -4.664 -0.000 3.264) 5.693 4.122 ( -0.374 0.000 -1.257) 1.312 4.276 ( -3.605 0.000 -0.376) 3.624 4.325 ( 0.878 -0.000 0.738) 1.146 4.979 ( -0.245 -0.000 1.694) 1.711 4.982 ( 0.069 0.000 -1.547) 1.548 5.449 ( -5.038 -0.000 4.857) 6.997 5.489 ( -1.997 0.000 -3.368) 3.916 5.728 ( 2.261 0.000 -21.958) 22.074 5.732 ( 2.257 -0.000 20.218) 20.344 6.044 ( -2.158 0.000 -7.086) 7.407 6.045 ( -2.064 -0.000 7.220) 7.509 7.734 ( 0.306 0.000 -0.701) 0.764 7.746 ( 1.352 -0.000 0.523) 1.450 9.047 ( -1.075 -0.000 19.613) 19.643 9.132 ( 6.737 0.000 -18.975) 20.136 9.603 ( -3.249 0.000 -0.249) 3.258 9.638 ( 0.109 -0.000 0.226) 0.251 ======================= Grid point 13 (14/72) ======================= q-point: (-0.37 0.25 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 16.138 -3.653 -11.152) 19.953 1.281 ( 20.996 -7.087 -4.817) 22.677 1.771 ( 16.433 -8.646 -15.221) 24.010 2.037 ( -10.731 7.044 -2.465) 13.071 2.353 ( -1.128 4.468 0.966) 4.708 2.395 ( 1.729 2.338 1.684) 3.361 2.599 ( -3.654 5.198 -2.644) 6.882 2.662 ( -5.167 -4.701 -4.514) 8.317 2.750 ( 0.174 -5.727 3.384) 6.655 2.820 ( -3.422 -3.062 2.639) 5.296 2.961 ( -5.273 -0.119 3.407) 6.279 3.062 ( 0.256 -3.047 2.219) 3.778 3.186 ( 1.291 -4.671 5.505) 7.334 3.353 ( -6.633 2.250 3.296) 7.741 3.493 ( 1.434 -1.296 4.555) 4.948 3.658 ( -1.529 6.468 -2.855) 7.234 3.773 ( 3.391 -0.165 3.807) 5.101 3.943 ( 3.110 5.877 -3.769) 7.643 4.001 ( 0.855 0.110 0.560) 1.027 4.079 ( 8.047 -0.263 -2.043) 8.306 4.162 ( -3.965 -2.238 0.536) 4.585 4.270 ( -1.772 -0.608 8.233) 8.443 4.604 ( 3.639 0.849 -8.176) 8.989 4.737 ( -4.194 -0.231 -8.407) 9.398 4.889 ( -1.501 0.236 -1.647) 2.240 5.207 ( -1.900 -0.145 -2.969) 3.527 5.556 ( -1.547 -0.470 1.139) 1.978 5.742 ( 10.584 -0.114 -0.562) 10.600 6.503 ( 5.616 2.681 9.680) 11.508 6.646 ( -0.256 -0.585 7.006) 7.035 7.605 ( -0.929 0.095 -2.423) 2.596 7.634 ( -5.166 -0.069 -2.182) 5.608 8.074 ( -7.484 3.367 -23.255) 24.660 9.495 ( -1.835 -0.404 -0.629) 1.982 9.580 ( -1.832 -0.890 0.527) 2.104 9.876 ( 2.391 -1.425 5.708) 6.351 ======================= Grid point 14 (15/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -0.000 12.566 16.618) 20.834 1.165 ( -0.000 8.330 22.210) 23.721 1.779 ( -0.000 7.613 34.208) 35.045 2.365 ( 0.000 -2.180 -0.607) 2.263 2.373 ( 0.000 -6.855 -0.724) 6.893 2.379 ( 0.000 -3.562 -0.401) 3.585 2.477 ( -0.000 4.850 -1.491) 5.074 2.662 ( 0.000 -7.127 -4.199) 8.272 2.807 ( -0.000 4.942 -6.277) 7.989 2.860 ( -0.000 3.156 -3.372) 4.619 2.972 ( -0.000 1.521 4.468) 4.719 3.096 ( -0.000 0.702 -7.829) 7.861 3.270 ( -0.000 5.963 -3.747) 7.043 3.277 ( -0.000 3.591 -2.635) 4.454 3.475 ( 0.000 -10.301 0.714) 10.326 3.685 ( 0.000 -2.869 -0.497) 2.912 3.786 ( 0.000 0.630 4.926) 4.966 3.826 ( -0.000 1.169 -1.462) 1.872 3.889 ( 0.000 -1.148 -3.015) 3.226 4.075 ( 0.000 -4.271 4.172) 5.970 4.155 ( 0.000 -4.858 -5.793) 7.561 4.155 ( -0.000 8.438 -4.616) 9.618 4.713 ( 0.000 -0.866 11.101) 11.135 4.952 ( 0.000 -0.122 2.395) 2.398 4.981 ( -0.000 0.682 1.524) 1.670 5.328 ( 0.000 -0.694 1.444) 1.602 5.402 ( -0.000 1.503 4.285) 4.541 5.634 ( 0.000 -0.280 2.032) 2.051 6.041 ( -0.000 0.100 -4.057) 4.058 6.466 ( -0.000 0.127 -12.319) 12.320 7.669 ( 0.000 -0.080 2.777) 2.778 7.801 ( -0.000 0.449 1.058) 1.149 9.029 ( 0.000 -17.876 17.743) 25.186 9.450 ( -0.000 0.052 -0.074) 0.090 9.574 ( -0.000 4.319 -6.407) 7.727 9.695 ( -0.000 3.460 -7.087) 7.886 ======================= Grid point 15 (16/72) ======================= q-point: (-0.04 -0.33 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -8.962 0.000 -11.409) 14.508 1.685 ( -14.187 0.000 -15.840) 21.264 2.146 ( -0.005 -0.000 5.192) 5.192 2.227 ( 9.713 -0.000 -3.088) 10.192 2.351 ( -0.555 -0.000 1.805) 1.888 2.428 ( 0.359 0.000 -6.192) 6.202 2.571 ( 0.901 0.000 -0.762) 1.180 2.589 ( 0.463 -0.000 6.299) 6.316 2.745 ( 2.139 -0.000 3.994) 4.531 2.820 ( 6.659 -0.000 5.587) 8.693 2.843 ( -1.890 0.000 -11.486) 11.641 2.916 ( 4.267 -0.000 -2.126) 4.767 3.092 ( -0.150 0.000 -5.712) 5.714 3.240 ( -3.817 0.000 2.280) 4.446 3.257 ( 5.004 -0.000 4.144) 6.497 3.431 ( 5.718 -0.000 10.804) 12.224 3.760 ( 4.654 -0.000 6.390) 7.905 3.818 ( 1.993 -0.000 0.436) 2.040 4.031 ( -4.411 -0.000 3.057) 5.367 4.079 ( -2.667 0.000 0.871) 2.805 4.184 ( -3.243 0.000 -1.368) 3.520 4.281 ( -3.466 0.000 -2.409) 4.220 4.926 ( -0.586 0.000 -3.870) 3.914 4.974 ( -0.092 0.000 -2.237) 2.239 5.213 ( -5.109 0.000 -13.130) 14.089 5.429 ( -3.902 -0.000 4.578) 6.016 5.467 ( 3.230 0.000 -12.440) 12.852 5.843 ( -5.404 0.000 -5.180) 7.485 6.134 ( -5.219 -0.000 9.242) 10.614 6.143 ( 1.420 -0.000 17.389) 17.447 7.733 ( 2.525 0.000 -1.980) 3.209 7.738 ( 0.515 0.000 -3.239) 3.279 8.994 ( 13.948 0.000 -18.031) 22.796 9.369 ( 0.018 -0.000 11.283) 11.283 9.543 ( -3.011 -0.000 4.405) 5.335 9.601 ( -2.054 0.000 -1.261) 2.410 ======================= Grid point 16 (17/72) ======================= q-point: (-0.38 0.38 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 11.188 -1.654 0.000) 11.310 1.658 ( 14.615 -4.121 0.000) 15.185 1.779 ( -6.207 6.002 -0.000) 8.635 2.027 ( 11.381 -2.370 0.000) 11.625 2.332 ( -2.985 3.744 -0.000) 4.788 2.417 ( -4.840 -4.101 -0.000) 6.343 2.428 ( -5.675 1.597 -0.000) 5.896 2.489 ( -2.077 -1.258 -0.000) 2.429 2.652 ( -1.609 -1.266 -0.000) 2.048 2.928 ( 4.959 -3.582 0.000) 6.117 2.983 ( -0.361 0.454 -0.000) 0.580 3.142 ( 4.726 3.070 0.000) 5.636 3.179 ( -7.463 -3.047 -0.000) 8.061 3.308 ( 1.518 -1.910 0.000) 2.440 3.425 ( -4.445 6.582 -0.000) 7.942 3.738 ( 3.117 -4.960 0.000) 5.858 3.925 ( 3.601 0.072 0.000) 3.602 3.925 ( -3.840 -4.350 -0.000) 5.802 3.988 ( 3.012 4.485 0.000) 5.403 4.043 ( -3.475 3.434 -0.000) 4.886 4.246 ( 4.217 0.676 0.000) 4.271 4.397 ( -0.377 -0.322 -0.000) 0.496 4.472 ( -4.185 -0.113 -0.000) 4.187 4.587 ( 1.723 0.173 0.000) 1.732 4.847 ( -0.928 0.127 -0.000) 0.936 5.135 ( -1.161 0.550 -0.000) 1.285 5.532 ( -0.838 -0.573 -0.000) 1.015 5.922 ( 4.971 -0.063 0.000) 4.972 6.648 ( -0.209 1.200 0.000) 1.219 6.710 ( -0.124 -0.302 -0.000) 0.326 7.516 ( -2.837 0.047 -0.000) 2.838 7.562 ( -0.484 0.033 -0.000) 0.485 7.807 ( 0.360 -0.033 0.000) 0.362 9.422 ( -2.063 -0.359 -0.000) 2.094 9.553 ( -0.493 -0.286 -0.000) 0.570 9.983 ( 1.695 -0.168 0.000) 1.703 ======================= Grid point 17 (18/72) ======================= q-point: ( 0.28 0.09 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 7.313 3.422 17.003) 18.823 1.559 ( 2.438 5.437 15.395) 16.507 2.159 ( -3.971 -2.624 -3.328) 5.808 2.302 ( 0.042 -3.819 -2.411) 4.516 2.379 ( 0.407 -1.850 -0.089) 1.896 2.406 ( 1.542 -0.421 4.502) 4.778 2.553 ( -0.837 -7.356 0.018) 7.404 2.599 ( -3.209 4.866 -6.160) 8.481 2.705 ( 4.342 6.076 15.192) 16.929 2.838 ( -0.738 2.668 0.288) 2.783 2.982 ( 1.230 3.415 -3.996) 5.398 3.055 ( -1.775 -0.266 0.435) 1.847 3.158 ( -2.765 3.472 -0.607) 4.479 3.210 ( -2.404 3.005 -0.798) 3.930 3.373 ( -7.454 -3.952 -1.665) 8.599 3.572 ( -6.969 -0.436 -7.564) 10.295 3.744 ( -1.697 -3.719 -2.291) 4.686 3.793 ( 3.428 -2.085 -5.171) 6.545 3.978 ( 4.396 0.276 0.372) 4.420 4.029 ( -0.620 -1.340 -1.616) 2.189 4.156 ( 2.960 3.389 -0.955) 4.600 4.162 ( 2.642 -3.238 2.215) 4.730 4.902 ( 0.391 -0.946 5.840) 5.929 4.974 ( -0.395 0.087 1.184) 1.251 5.100 ( 3.974 -0.173 8.159) 9.077 5.347 ( 4.220 0.350 -4.887) 6.467 5.537 ( -2.193 0.722 12.459) 12.671 5.746 ( 3.213 -0.078 5.997) 6.804 6.011 ( 5.233 -0.144 -7.126) 8.842 6.175 ( -0.983 0.194 -16.467) 16.498 7.735 ( 0.337 -0.312 3.228) 3.260 7.788 ( -1.549 0.694 0.112) 1.701 9.173 ( -10.137 -8.941 13.805) 19.321 9.440 ( -0.320 3.581 -5.478) 6.552 9.520 ( 2.302 0.193 -1.876) 2.976 9.540 ( 0.346 2.360 -5.387) 5.891 ======================= Grid point 18 (19/72) ======================= q-point: (-0.05 -0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -14.185 0.000 -20.289) 24.756 1.107 ( -6.135 0.000 -21.265) 22.132 1.821 ( -10.681 0.000 -33.112) 34.792 2.319 ( 1.175 -0.000 2.657) 2.905 2.362 ( 0.202 -0.000 1.272) 1.288 2.442 ( 9.490 -0.000 -1.379) 9.590 2.565 ( -3.624 0.000 -0.258) 3.633 2.697 ( -0.694 -0.000 4.767) 4.817 2.703 ( -3.392 -0.000 9.910) 10.474 2.879 ( 4.730 0.000 -4.649) 6.632 2.907 ( 2.473 -0.000 5.490) 6.022 3.057 ( 2.764 -0.000 -1.540) 3.164 3.137 ( 7.186 -0.000 -0.905) 7.243 3.234 ( -4.632 -0.000 9.191) 10.292 3.485 ( 7.758 -0.000 3.683) 8.587 3.680 ( 3.481 -0.000 3.158) 4.700 3.842 ( 0.460 -0.000 -0.249) 0.523 3.890 ( -6.609 0.000 2.686) 7.134 3.985 ( -7.208 0.000 -1.731) 7.413 4.000 ( -0.358 -0.000 1.906) 1.940 4.104 ( 1.689 0.000 -4.822) 5.109 4.214 ( -0.081 -0.000 3.765) 3.766 4.753 ( -2.343 0.000 -10.660) 10.915 4.929 ( 2.701 0.000 -3.293) 4.259 4.965 ( -0.556 0.000 -4.428) 4.463 5.334 ( 2.194 0.000 -6.859) 7.202 5.437 ( -5.607 0.000 3.513) 6.617 5.652 ( -2.158 0.000 -3.539) 4.145 6.156 ( -8.649 -0.000 7.728) 11.599 6.457 ( 0.639 -0.000 12.491) 12.507 7.672 ( -0.063 0.000 -3.171) 3.171 7.763 ( 2.891 -0.000 -1.456) 3.237 9.002 ( 19.790 0.000 -18.061) 26.793 9.483 ( 0.498 -0.000 4.853) 4.878 9.530 ( -3.041 0.000 -0.279) 3.054 9.669 ( -1.426 -0.000 8.662) 8.778 ======================= Grid point 19 (20/72) ======================= q-point: ( 0.61 -0.49 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -4.899 2.230 5.965) 8.035 1.762 ( -5.458 2.505 4.101) 7.273 1.857 ( -7.722 3.162 6.915) 10.837 2.020 ( 1.988 -1.911 2.169) 3.508 2.237 ( -1.185 -1.760 -1.745) 2.748 2.326 ( -0.721 -4.393 -1.279) 4.632 2.503 ( -0.365 -2.835 6.641) 7.230 2.580 ( 8.466 1.367 1.478) 8.702 2.672 ( 6.668 1.499 -5.815) 8.973 2.937 ( 0.070 3.231 -0.852) 3.342 3.003 ( 2.310 4.513 -2.763) 5.774 3.093 ( -1.254 0.303 0.084) 1.293 3.205 ( 4.051 0.127 -3.665) 5.464 3.252 ( 0.862 0.968 -7.455) 7.566 3.473 ( 0.519 1.176 9.099) 9.190 3.666 ( -1.632 -1.038 -10.514) 10.691 3.811 ( -4.842 -8.877 1.635) 10.243 3.828 ( -2.466 -1.204 -3.659) 4.574 4.041 ( -5.665 -0.836 3.533) 6.729 4.114 ( 4.710 4.442 -4.782) 8.049 4.210 ( -1.525 0.161 -2.312) 2.774 4.228 ( 1.191 -0.422 -2.080) 2.434 4.656 ( -2.449 -0.475 7.543) 7.945 4.690 ( 1.293 0.329 11.494) 11.571 4.856 ( 1.088 0.074 1.378) 1.758 5.185 ( 1.182 0.976 4.313) 4.578 5.531 ( 1.005 -0.301 -0.261) 1.081 5.920 ( -4.701 0.069 -0.356) 4.715 6.544 ( -2.838 -0.987 -6.697) 7.340 6.648 ( 0.528 0.205 -6.987) 7.010 7.543 ( 2.706 -0.021 2.807) 3.898 7.587 ( 0.463 -0.036 2.567) 2.608 7.957 ( 0.712 -0.698 13.970) 14.005 9.458 ( 2.128 0.027 2.948) 3.636 9.564 ( 0.020 -0.259 0.970) 1.004 9.937 ( 0.032 1.287 -6.357) 6.486 ======================= Grid point 20 (21/72) ======================= q-point: ( 0.27 0.23 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 5.474 2.217 0.451) 5.923 1.840 ( 6.010 -4.348 1.662) 7.601 2.112 ( 1.907 5.261 1.270) 5.738 2.239 ( 2.351 -4.845 -3.714) 6.542 2.341 ( -3.044 4.748 -0.164) 5.642 2.400 ( 1.499 1.275 -1.445) 2.441 2.450 ( 0.250 -1.101 -3.492) 3.670 2.561 ( -1.108 -6.532 3.437) 7.464 2.794 ( -5.724 4.691 0.971) 7.464 2.822 ( -6.598 3.573 0.914) 7.558 2.971 ( -6.132 -0.929 6.259) 8.812 3.049 ( -4.030 -6.069 -6.449) 9.730 3.145 ( -6.108 1.164 9.564) 11.408 3.177 ( -8.214 -1.219 -6.031) 10.263 3.256 ( 3.616 1.291 7.017) 7.999 3.273 ( 0.126 -0.775 -4.712) 4.777 3.682 ( 0.497 3.416 1.593) 3.802 3.777 ( 2.157 -3.650 -3.844) 5.723 4.011 ( 1.278 3.280 -1.581) 3.859 4.054 ( 3.644 -0.605 -0.662) 3.753 4.205 ( 4.273 2.349 -0.919) 4.962 4.276 ( 2.448 -3.005 0.860) 3.970 4.967 ( 0.272 -0.098 -1.359) 1.390 4.975 ( 0.004 -0.627 1.132) 1.294 5.345 ( 6.040 1.635 -6.380) 8.936 5.379 ( 6.191 -1.117 6.018) 8.706 5.790 ( -2.909 -0.040 -18.105) 18.337 5.791 ( -2.938 -0.087 18.831) 19.059 5.968 ( 4.621 0.081 7.075) 8.451 5.969 ( 4.630 -0.005 -7.198) 8.559 7.758 ( -1.033 0.587 -0.365) 1.243 7.772 ( -1.233 -0.536 0.583) 1.465 9.135 ( -4.837 4.743 -16.781) 18.097 9.253 ( -7.878 -4.908 15.658) 18.202 9.539 ( 3.905 2.279 -0.228) 4.527 9.592 ( 2.312 -2.081 0.357) 3.131 ======================= Grid point 21 (22/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -0.000 0.000 -21.338) 21.338 0.553 ( -0.000 0.000 -27.704) 27.704 0.863 ( -0.000 0.000 -43.598) 43.598 2.348 ( -0.000 0.000 -0.509) 0.509 2.366 ( -0.000 0.000 -0.479) 0.479 2.495 ( -0.000 0.000 -2.040) 2.040 2.508 ( 0.000 -0.000 1.116) 1.116 2.807 ( 0.000 -0.000 5.861) 5.861 2.881 ( -0.000 0.000 -4.413) 4.413 2.930 ( 0.000 -0.000 11.881) 11.881 2.991 ( -0.000 0.000 -2.717) 2.717 3.042 ( 0.000 -0.000 4.377) 4.377 3.270 ( 0.000 -0.000 1.696) 1.696 3.339 ( 0.000 -0.000 5.886) 5.886 3.620 ( -0.000 0.000 -2.057) 2.057 3.695 ( -0.000 0.000 -3.274) 3.274 3.723 ( -0.000 0.000 -0.717) 0.717 3.828 ( 0.000 -0.000 0.227) 0.227 3.894 ( 0.000 -0.000 0.201) 0.201 4.014 ( -0.000 0.000 -6.219) 6.219 4.052 ( 0.000 -0.000 1.883) 1.883 4.319 ( 0.000 -0.000 4.764) 4.764 4.540 ( -0.000 0.000 -7.554) 7.554 4.924 ( -0.000 0.000 -0.760) 0.760 4.958 ( -0.000 0.000 -0.572) 0.572 5.280 ( -0.000 0.000 -2.550) 2.550 5.331 ( -0.000 0.000 -2.006) 2.006 5.630 ( 0.000 -0.000 0.576) 0.576 6.099 ( 0.000 -0.000 2.070) 2.070 6.650 ( 0.000 -0.000 6.590) 6.590 7.627 ( -0.000 0.000 -1.512) 1.512 7.771 ( -0.000 0.000 -1.264) 1.264 9.143 ( -0.000 0.000 -6.163) 6.163 9.431 ( -0.000 0.000 -0.548) 0.548 9.599 ( 0.000 -0.000 4.565) 4.565 9.775 ( 0.000 -0.000 4.302) 4.302 ======================= Grid point 22 (23/72) ======================= q-point: ( 0.60 -0.35 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -5.799 7.521 10.674) 14.287 1.585 ( -11.016 5.425 9.464) 15.504 2.011 ( 3.189 -4.233 7.992) 9.589 2.071 ( -3.348 -1.391 3.806) 5.256 2.282 ( -0.919 -8.030 3.032) 8.633 2.306 ( -1.374 -4.398 2.303) 5.151 2.581 ( 0.554 3.575 3.876) 5.302 2.688 ( 5.008 2.610 -6.047) 8.274 2.857 ( -1.945 7.514 -5.596) 9.569 2.892 ( 12.851 -2.308 2.287) 13.256 2.972 ( -0.013 6.057 -2.163) 6.431 3.059 ( 1.925 4.081 -4.422) 6.318 3.147 ( 5.164 1.796 -3.015) 6.243 3.240 ( 2.292 -0.908 -3.113) 3.971 3.396 ( -5.215 0.274 -6.676) 8.476 3.629 ( 1.181 -1.303 -3.198) 3.650 3.689 ( 1.407 1.191 -1.155) 2.175 3.807 ( -0.675 -7.408 0.641) 7.466 3.962 ( -4.257 -3.847 1.859) 6.032 4.034 ( -1.053 -3.523 -4.100) 5.507 4.131 ( -5.350 -0.625 1.472) 5.584 4.288 ( 1.876 3.565 -0.862) 4.119 4.766 ( -3.091 -0.996 9.709) 10.238 4.892 ( 1.245 0.432 6.151) 6.291 4.960 ( 0.674 -0.192 6.952) 6.987 5.316 ( 1.610 1.258 6.250) 6.575 5.533 ( -0.762 0.147 -2.070) 2.210 5.769 ( -8.192 0.036 2.288) 8.506 6.289 ( -6.366 -0.968 -8.401) 10.585 6.462 ( 0.546 0.455 -13.094) 13.113 7.664 ( 0.599 -0.067 3.506) 3.557 7.697 ( 4.345 0.263 3.468) 5.566 8.398 ( 7.485 -5.371 21.024) 22.954 9.529 ( -1.862 0.380 0.315) 1.926 9.582 ( 1.593 0.109 0.383) 1.642 9.773 ( 0.609 3.070 -9.956) 10.436 ======================= Grid point 23 (24/72) ======================= q-point: (-0.74 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 6.683 0.939 -11.284) 13.148 1.926 ( 4.387 -1.513 -5.921) 7.523 2.104 ( 1.846 1.263 1.871) 2.916 2.180 ( 2.619 -1.615 -7.224) 7.852 2.326 ( -8.131 1.375 2.672) 8.669 2.416 ( 2.440 2.685 -5.548) 6.629 2.424 ( -0.601 4.162 2.079) 4.691 2.633 ( -2.313 -4.564 -5.223) 7.311 2.758 ( -2.254 -1.538 3.043) 4.087 2.772 ( -2.156 2.811 0.504) 3.578 2.815 ( -0.776 -1.335 8.589) 8.727 2.891 ( -7.301 -4.232 0.551) 8.457 2.975 ( -1.717 -3.271 4.843) 6.092 3.245 ( 0.552 -0.291 -2.071) 2.163 3.340 ( 0.529 0.136 9.658) 9.673 3.365 ( -2.495 -0.326 9.168) 9.507 3.723 ( -0.894 -0.164 -3.154) 3.282 3.813 ( 3.014 7.065 3.626) 8.493 3.997 ( 1.684 0.367 -2.167) 2.769 4.112 ( 1.881 -1.508 -0.089) 2.412 4.272 ( 0.184 -0.979 -2.148) 2.368 4.287 ( 2.657 0.591 -1.236) 2.989 4.924 ( 0.761 -0.071 -3.185) 3.275 4.971 ( -0.010 -0.430 -2.264) 2.305 5.250 ( 3.349 1.282 -18.439) 18.784 5.428 ( -2.236 -0.899 -8.149) 8.498 5.524 ( 0.626 -0.171 0.647) 0.917 5.942 ( 3.107 0.039 -3.014) 4.329 6.129 ( -1.050 -0.277 18.772) 18.803 6.208 ( 2.182 0.232 9.175) 9.434 7.699 ( -1.741 -0.211 -3.690) 4.086 7.718 ( -0.408 0.184 -2.571) 2.610 8.678 ( -1.916 1.841 -20.255) 20.428 9.460 ( -2.912 -0.514 15.967) 16.239 9.595 ( 1.320 -0.697 -1.817) 2.352 9.617 ( 1.073 -0.275 -0.626) 1.272 ======================= Grid point 24 (25/72) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 21.081 -0.000 0.000) 21.081 0.603 ( 27.577 -0.000 0.000) 27.577 0.751 ( 34.314 -0.000 0.000) 34.314 2.342 ( -3.747 0.000 -0.000) 3.747 2.465 ( -1.786 0.000 -0.000) 1.786 2.466 ( -1.220 0.000 -0.000) 1.220 2.600 ( 4.300 -0.000 0.000) 4.300 2.678 ( -6.433 0.000 -0.000) 6.433 2.722 ( -3.734 0.000 -0.000) 3.734 2.901 ( -3.737 0.000 -0.000) 3.737 2.978 ( 3.606 -0.000 0.000) 3.606 3.095 ( 2.723 -0.000 0.000) 2.723 3.203 ( -13.281 0.000 -0.000) 13.281 3.471 ( 5.410 -0.000 0.000) 5.410 3.611 ( -8.581 0.000 -0.000) 8.581 3.704 ( 3.864 -0.000 0.000) 3.864 3.784 ( 8.755 -0.000 0.000) 8.755 3.809 ( -1.390 0.000 -0.000) 1.390 3.938 ( 3.530 -0.000 0.000) 3.530 4.019 ( -2.625 0.000 -0.000) 2.625 4.087 ( 3.426 -0.000 0.000) 3.426 4.377 ( 0.578 -0.000 0.000) 0.578 4.423 ( 4.477 -0.000 0.000) 4.477 4.813 ( -9.487 0.000 -0.000) 9.487 4.907 ( -0.974 0.000 -0.000) 0.974 5.235 ( -1.892 0.000 -0.000) 1.892 5.476 ( 11.999 -0.000 0.000) 11.999 5.614 ( -2.098 0.000 -0.000) 2.098 6.711 ( -0.330 0.000 -0.000) 0.330 6.712 ( -0.389 0.000 -0.000) 0.389 7.602 ( -0.879 0.000 -0.000) 0.879 7.716 ( -3.720 0.000 -0.000) 3.720 7.776 ( 0.681 -0.000 0.000) 0.681 9.587 ( -0.992 0.000 -0.000) 0.992 9.601 ( -3.951 0.000 -0.000) 3.951 9.847 ( 2.682 -0.000 0.000) 2.682 ======================= Grid point 25 (26/72) ======================= q-point: ( 0.59 -0.22 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -2.050 7.819 10.761) 13.458 1.690 ( -2.041 5.453 10.989) 12.436 2.094 ( 0.857 -3.410 1.857) 3.976 2.184 ( 0.371 -4.386 -0.501) 4.430 2.280 ( -2.931 -7.810 2.369) 8.672 2.350 ( 3.373 -4.713 4.275) 7.201 2.506 ( 0.469 4.169 -6.138) 7.435 2.731 ( 2.543 6.481 -5.101) 8.630 2.832 ( -1.833 3.148 6.878) 7.783 2.920 ( 1.108 4.797 2.600) 5.568 2.994 ( -3.290 -1.405 -6.143) 7.109 3.107 ( -1.049 2.531 2.104) 3.454 3.214 ( 6.119 2.206 -3.723) 7.495 3.249 ( 3.652 -2.395 4.716) 6.428 3.301 ( 3.010 0.348 -2.558) 3.965 3.570 ( 5.818 0.698 -9.291) 10.985 3.695 ( 0.580 -1.438 -2.846) 3.241 3.753 ( -0.283 -0.245 -3.597) 3.617 3.953 ( -0.835 -4.430 1.388) 4.717 3.975 ( -1.772 -1.006 1.526) 2.546 4.055 ( -4.033 -4.544 3.452) 6.988 4.241 ( -3.157 2.544 -2.084) 4.559 4.887 ( -0.321 -0.208 6.172) 6.183 4.986 ( 1.076 0.896 1.237) 1.869 5.089 ( -2.841 -0.763 7.647) 8.193 5.357 ( -5.385 0.509 -4.636) 7.123 5.551 ( 2.244 0.439 11.841) 12.060 5.744 ( -3.274 -0.071 6.102) 6.925 6.007 ( -4.938 -0.136 -6.838) 8.436 6.180 ( 0.632 0.168 -16.705) 16.718 7.727 ( -0.334 -0.331 2.799) 2.838 7.804 ( 1.574 0.645 0.285) 1.725 8.955 ( 7.071 -8.804 16.987) 20.398 9.444 ( -3.288 -1.642 -1.451) 3.951 9.574 ( -0.549 3.489 -3.122) 4.714 9.631 ( 3.111 4.175 -7.721) 9.312 ======================= Grid point 26 (27/72) ======================= q-point: ( 0.26 -0.51 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -5.980 -2.617 -12.796) 14.364 1.774 ( -13.999 2.670 -3.821) 14.755 1.964 ( 1.889 -1.023 -7.292) 7.602 2.178 ( -4.057 0.553 -6.444) 7.635 2.292 ( 6.512 -1.924 -4.520) 8.157 2.372 ( 6.568 1.484 -1.060) 6.817 2.475 ( 1.354 3.209 6.304) 7.202 2.597 ( 3.670 -3.207 1.059) 4.988 2.653 ( 3.775 1.871 -6.282) 7.564 2.810 ( -4.257 2.437 5.334) 7.246 2.918 ( -0.994 -0.607 3.125) 3.336 3.006 ( -2.121 -0.135 8.409) 8.673 3.103 ( -2.088 -0.629 1.153) 2.467 3.174 ( 4.769 -0.792 2.232) 5.324 3.437 ( -3.295 2.436 6.898) 8.023 3.639 ( 0.063 -2.158 2.517) 3.316 3.645 ( 1.168 0.313 8.566) 8.651 3.935 ( 3.771 6.702 2.085) 7.968 4.014 ( 1.631 -5.086 -0.122) 5.343 4.113 ( -2.536 -2.232 0.270) 3.390 4.188 ( 0.158 -0.044 -3.244) 3.249 4.271 ( -2.273 -0.338 -2.643) 3.502 4.860 ( -2.133 -1.026 -6.279) 6.710 4.877 ( -0.643 -0.099 -7.608) 7.636 4.924 ( 2.618 0.248 -11.899) 12.186 5.285 ( 0.011 -0.257 -6.335) 6.340 5.520 ( 0.013 0.782 0.313) 0.842 5.915 ( -4.225 0.014 -0.239) 4.232 6.397 ( -1.773 -0.379 9.560) 9.730 6.441 ( 0.171 0.293 13.476) 13.480 7.613 ( 2.111 0.184 -4.255) 4.753 7.653 ( 0.536 0.008 -3.846) 3.883 8.330 ( 5.747 -1.521 -20.026) 20.890 9.510 ( -0.395 1.684 -2.889) 3.368 9.594 ( -0.502 -0.037 -1.662) 1.737 9.737 ( -0.933 -0.558 11.953) 12.002 ======================= Grid point 27 (28/72) ======================= q-point: (-0.08 0.21 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 19.099 -0.000 13.576) 23.432 1.189 ( 24.090 -0.000 4.933) 24.590 1.646 ( 20.541 -0.000 18.023) 27.327 2.141 ( -12.733 0.000 0.383) 12.739 2.392 ( -0.129 0.000 -2.324) 2.328 2.419 ( -1.443 0.000 -1.211) 1.884 2.605 ( -2.510 0.000 -3.296) 4.143 2.666 ( -4.211 -0.000 4.480) 6.148 2.695 ( -6.231 -0.000 4.593) 7.741 2.785 ( -0.933 0.000 -2.480) 2.649 2.955 ( -3.664 0.000 -1.753) 4.062 3.056 ( 3.706 -0.000 -2.180) 4.299 3.089 ( 2.786 0.000 -7.069) 7.598 3.383 ( -8.787 0.000 -1.336) 8.888 3.473 ( 2.200 0.000 -7.004) 7.342 3.769 ( 3.444 0.000 -4.220) 5.447 3.806 ( -0.877 -0.000 0.796) 1.184 3.889 ( -6.905 0.000 2.595) 7.377 4.015 ( 4.323 -0.000 2.973) 5.246 4.076 ( 5.491 -0.000 3.854) 6.709 4.159 ( 5.914 -0.000 -3.441) 6.842 4.273 ( -3.291 0.000 -7.002) 7.736 4.614 ( 3.400 -0.000 8.608) 9.255 4.735 ( -4.132 -0.000 8.558) 9.503 4.892 ( -1.579 -0.000 1.465) 2.153 5.209 ( -1.536 -0.000 2.750) 3.150 5.548 ( -1.830 0.000 -1.363) 2.282 5.741 ( 10.559 -0.000 0.603) 10.576 6.538 ( 4.607 0.000 -11.641) 12.519 6.637 ( -0.270 0.000 -6.845) 6.850 7.606 ( -0.956 -0.000 2.371) 2.556 7.633 ( -5.157 0.000 1.982) 5.525 8.118 ( -10.622 -0.000 25.768) 27.871 9.494 ( -3.467 0.000 -0.494) 3.502 9.563 ( 0.012 -0.000 0.166) 0.166 9.862 ( 3.158 0.000 -5.629) 6.454 ======================= Grid point 28 (29/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 0.000 -2.336 -11.840) 12.069 1.702 ( -0.000 2.475 3.041) 3.922 2.099 ( 0.000 -3.338 0.684) 3.408 2.244 ( -0.000 8.334 4.195) 9.330 2.290 ( 0.000 -6.987 3.722) 7.916 2.419 ( -0.000 4.117 1.563) 4.403 2.608 ( -0.000 -0.099 -7.251) 7.252 2.622 ( 0.000 -0.175 8.152) 8.153 2.824 ( -0.000 0.315 1.079) 1.124 2.836 ( -0.000 -0.015 -4.318) 4.318 3.070 ( -0.000 -3.269 -18.977) 19.257 3.086 ( 0.000 -1.137 6.217) 6.320 3.166 ( 0.000 -3.733 1.239) 3.933 3.248 ( -0.000 2.499 -4.027) 4.739 3.446 ( 0.000 -0.137 12.526) 12.527 3.506 ( -0.000 4.444 -3.505) 5.659 3.698 ( 0.000 -0.608 -2.166) 2.250 3.721 ( -0.000 2.051 3.942) 4.443 3.956 ( 0.000 -2.203 -0.718) 2.317 4.016 ( -0.000 3.371 3.169) 4.626 4.069 ( 0.000 -4.935 0.554) 4.966 4.146 ( -0.000 1.180 -0.470) 1.270 4.966 ( 0.000 -0.323 1.936) 1.962 4.990 ( -0.000 1.600 -2.316) 2.815 5.176 ( -0.000 -0.677 -6.377) 6.413 5.183 ( 0.000 -0.167 6.535) 6.537 5.829 ( 0.000 -0.010 6.447) 6.447 5.829 ( -0.000 0.055 -6.432) 6.432 5.857 ( -0.000 -0.270 -16.777) 16.779 5.863 ( 0.000 0.225 16.411) 16.412 7.773 ( 0.000 -0.639 2.298) 2.386 7.788 ( -0.000 0.615 -2.571) 2.643 9.306 ( 0.000 -6.703 11.633) 13.426 9.382 ( 0.000 -1.679 -0.813) 1.866 9.510 ( -0.000 2.472 -2.085) 3.234 9.536 ( -0.000 5.721 -6.634) 8.760 ======================= Grid point 30 (30/72) ======================= q-point: (-0.09 0.34 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 3.870 -0.000 13.922) 14.449 1.740 ( 16.772 -0.000 3.892) 17.218 1.989 ( -1.493 -0.000 5.290) 5.497 2.159 ( 3.446 -0.000 10.253) 10.817 2.317 ( -5.700 0.000 -2.119) 6.081 2.334 ( -7.517 0.000 4.034) 8.531 2.433 ( -0.795 0.000 -7.659) 7.700 2.626 ( -3.718 -0.000 3.750) 5.281 2.639 ( -5.544 -0.000 4.105) 6.898 2.789 ( 4.649 0.000 -3.614) 5.889 2.947 ( 3.057 0.000 -7.288) 7.903 3.008 ( 1.899 0.000 -8.367) 8.580 3.071 ( 6.189 -0.000 3.492) 7.106 3.219 ( -4.383 0.000 -2.743) 5.171 3.397 ( 3.450 0.000 -6.174) 7.073 3.638 ( 0.241 0.000 -13.648) 13.650 3.756 ( -4.655 0.000 -1.206) 4.809 3.757 ( -3.524 0.000 -0.152) 3.527 4.064 ( -3.822 0.000 -0.444) 3.848 4.147 ( 3.060 -0.000 -0.457) 3.094 4.202 ( 1.770 -0.000 1.862) 2.568 4.270 ( 0.271 -0.000 3.875) 3.885 4.875 ( 2.410 -0.000 5.478) 5.984 4.879 ( 0.140 -0.000 7.781) 7.782 4.920 ( -2.925 -0.000 12.943) 13.270 5.293 ( 0.370 -0.000 6.062) 6.073 5.507 ( 0.256 0.000 -0.383) 0.460 5.914 ( 4.266 -0.000 0.267) 4.274 6.402 ( 1.200 0.000 -9.730) 9.804 6.437 ( 0.182 0.000 -13.515) 13.517 7.610 ( -1.984 -0.000 4.183) 4.630 7.652 ( -0.562 -0.000 3.834) 3.875 8.348 ( -7.672 -0.000 20.432) 21.825 9.483 ( 0.981 -0.000 1.435) 1.738 9.595 ( 0.247 -0.000 1.931) 1.947 9.750 ( 1.942 0.000 -10.947) 11.118 ======================= Grid point 32 (31/72) ======================= q-point: ( 0.24 -0.24 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -11.793 15.193 -0.000) 19.233 0.759 ( -22.159 11.948 -0.000) 25.175 1.104 ( -21.234 24.038 -0.000) 32.074 2.225 ( 7.878 -8.422 0.000) 11.532 2.384 ( 0.696 -5.954 -0.000) 5.995 2.413 ( 0.024 -3.317 -0.000) 3.317 2.582 ( 0.134 -9.917 -0.000) 9.918 2.623 ( -8.667 6.001 -0.000) 10.542 2.729 ( 5.183 4.187 0.000) 6.663 3.056 ( 1.067 5.461 0.000) 5.564 3.066 ( 9.890 8.086 0.000) 12.775 3.193 ( -2.735 6.573 -0.000) 7.119 3.233 ( 10.320 2.029 0.000) 10.517 3.456 ( -6.512 -1.648 -0.000) 6.717 3.573 ( -1.749 -9.501 -0.000) 9.661 3.591 ( 7.725 -1.746 0.000) 7.920 3.701 ( -3.873 -0.228 -0.000) 3.880 3.844 ( -5.179 -6.753 -0.000) 8.510 3.900 ( -1.819 0.473 -0.000) 1.880 4.000 ( 0.711 -2.012 0.000) 2.134 4.296 ( 5.175 3.801 0.000) 6.421 4.393 ( 3.239 5.757 0.000) 6.606 4.421 ( -4.278 -0.234 -0.000) 4.284 4.817 ( 9.536 0.367 0.000) 9.543 4.901 ( 0.923 -0.557 0.000) 1.078 5.235 ( 2.490 0.642 0.000) 2.572 5.477 ( -12.050 0.113 -0.000) 12.051 5.612 ( 1.797 -0.243 0.000) 1.813 6.483 ( -12.993 -11.642 -0.000) 17.445 6.719 ( -0.094 0.273 -0.000) 0.289 7.600 ( 0.852 -0.170 0.000) 0.869 7.715 ( 3.718 -0.100 0.000) 3.719 7.778 ( -0.650 0.164 -0.000) 0.670 9.500 ( -1.573 -0.349 -0.000) 1.611 9.702 ( 6.599 1.858 0.000) 6.856 9.875 ( -2.300 2.322 -0.000) 3.269 ======================= Grid point 33 (32/72) ======================= q-point: (-0.10 0.47 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -5.576 -0.000 10.223) 11.645 1.942 ( -3.093 -0.000 5.354) 6.183 2.091 ( -3.954 0.000 -2.854) 4.877 2.227 ( -2.089 -0.000 1.880) 2.810 2.242 ( -0.295 -0.000 8.155) 8.160 2.368 ( 0.200 -0.000 2.786) 2.793 2.418 ( 5.653 -0.000 -1.898) 5.963 2.677 ( 4.344 -0.000 -0.279) 4.353 2.730 ( 1.433 -0.000 7.041) 7.186 2.771 ( 2.848 0.000 -8.820) 9.268 2.836 ( 2.472 0.000 -6.952) 7.378 2.987 ( 7.656 -0.000 0.409) 7.667 3.021 ( -1.987 0.000 -3.582) 4.096 3.263 ( 1.450 -0.000 1.984) 2.457 3.327 ( 0.121 0.000 -11.111) 11.111 3.368 ( 2.368 0.000 -8.506) 8.830 3.675 ( -2.978 0.000 -1.701) 3.430 3.734 ( 3.390 -0.000 0.032) 3.390 4.004 ( -5.351 0.000 3.118) 6.193 4.128 ( -3.271 0.000 0.580) 3.322 4.267 ( -4.556 0.000 1.384) 4.761 4.299 ( 1.969 -0.000 1.693) 2.597 4.927 ( -0.932 -0.000 3.344) 3.471 4.979 ( 0.045 -0.000 2.234) 2.234 5.232 ( -4.005 -0.000 17.650) 18.099 5.441 ( 2.530 -0.000 8.446) 8.817 5.524 ( -0.211 0.000 -0.442) 0.490 5.942 ( -3.124 -0.000 2.923) 4.278 6.133 ( 1.358 0.000 -18.802) 18.851 6.205 ( -2.394 0.000 -8.995) 9.308 7.702 ( 2.084 -0.000 3.754) 4.294 7.715 ( 0.208 -0.000 2.486) 2.495 8.655 ( -0.255 -0.000 20.340) 20.342 9.461 ( 4.531 0.000 -13.045) 13.809 9.599 ( -2.885 0.000 0.598) 2.947 9.630 ( 0.503 0.000 -0.953) 1.078 ======================= Grid point 34 (33/72) ======================= q-point: (-0.43 0.18 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 13.711 -0.502 -15.015) 20.339 1.451 ( 14.579 -5.493 -12.082) 19.715 2.065 ( 4.405 -1.787 -11.616) 12.551 2.109 ( -8.131 3.993 -3.945) 9.880 2.371 ( 1.210 -0.120 -4.898) 5.046 2.385 ( 0.894 0.982 -0.441) 1.399 2.591 ( -4.699 0.053 2.570) 5.356 2.657 ( 0.274 4.165 5.963) 7.278 2.725 ( 0.481 -2.938 2.744) 4.049 2.784 ( -3.612 -4.858 -3.778) 7.136 2.960 ( -4.950 -3.403 2.004) 6.332 2.970 ( -1.303 0.260 2.411) 2.753 3.094 ( -2.320 -4.449 3.035) 5.864 3.271 ( -2.984 2.463 4.882) 6.229 3.374 ( 1.489 -1.578 5.984) 6.365 3.645 ( -0.939 -0.325 8.940) 8.995 3.703 ( -3.384 3.904 -0.109) 5.168 3.950 ( 2.294 1.648 3.180) 4.253 4.014 ( 2.313 2.479 -2.068) 3.972 4.096 ( -0.386 1.319 2.284) 2.666 4.174 ( 3.100 -0.313 -1.203) 3.340 4.191 ( 1.640 -1.008 -2.248) 2.960 4.796 ( 3.146 1.406 -9.442) 10.051 4.886 ( -1.209 -0.056 -6.285) 6.401 4.964 ( -0.882 0.105 -7.834) 7.884 5.297 ( -1.183 -0.279 -6.273) 6.390 5.519 ( 0.704 -0.942 2.648) 2.898 5.768 ( 8.051 -0.020 -2.423) 8.408 6.312 ( 6.192 0.954 9.653) 11.507 6.450 ( -0.545 -0.543 13.054) 13.077 7.666 ( -0.664 0.085 -3.604) 3.665 7.689 ( -4.156 -0.406 -3.097) 5.199 8.533 ( -12.948 5.586 -22.276) 26.364 9.506 ( 0.246 -1.879 -0.139) 1.900 9.574 ( 1.084 -0.178 -0.023) 1.099 9.718 ( 0.867 -1.291 10.219) 10.336 ======================= Grid point 35 (34/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -0.000 17.686 14.367) 22.786 0.728 ( -0.000 13.015 21.238) 24.908 1.127 ( -0.000 21.300 29.193) 36.137 2.337 ( 0.000 -0.793 1.634) 1.817 2.389 ( 0.000 -6.434 -0.300) 6.441 2.391 ( 0.000 -7.501 -1.220) 7.599 2.488 ( -0.000 8.193 0.216) 8.196 2.680 ( 0.000 -13.996 3.924) 14.536 2.853 ( 0.000 -0.457 2.407) 2.450 2.960 ( -0.000 8.848 -7.431) 11.554 3.031 ( -0.000 6.915 -9.612) 11.841 3.183 ( -0.000 1.802 -0.789) 1.967 3.323 ( -0.000 3.700 -1.733) 4.086 3.360 ( -0.000 2.128 -5.428) 5.830 3.477 ( 0.000 -7.631 -1.789) 7.838 3.687 ( 0.000 -2.999 0.266) 3.010 3.701 ( 0.000 0.197 3.509) 3.515 3.800 ( 0.000 -3.009 3.080) 4.306 3.956 ( -0.000 -0.270 -4.330) 4.338 3.969 ( 0.000 -3.524 5.146) 6.237 4.275 ( 0.000 -3.466 -5.115) 6.179 4.294 ( -0.000 13.329 -10.637) 17.054 4.509 ( 0.000 -2.309 8.466) 8.775 4.918 ( 0.000 -0.476 0.973) 1.083 4.964 ( -0.000 0.502 0.535) 0.734 5.290 ( -0.000 0.925 1.254) 1.559 5.342 ( -0.000 0.789 2.714) 2.826 5.626 ( 0.000 -0.446 -0.520) 0.684 6.102 ( -0.000 0.188 -2.119) 2.128 6.652 ( -0.000 0.179 -6.610) 6.613 7.626 ( 0.000 -0.120 1.584) 1.589 7.773 ( 0.000 0.092 1.480) 1.483 8.527 ( 0.000 -28.103 37.941) 47.215 9.455 ( -0.000 1.979 -0.361) 2.012 9.713 ( -0.000 3.172 -7.366) 8.019 9.804 ( -0.000 2.367 -3.898) 4.561 ======================= Grid point 36 (35/72) ======================= q-point: (-0.11 -0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( -4.980 0.000 -1.866) 5.318 1.909 ( -8.354 0.000 -4.999) 9.735 2.043 ( 1.247 -0.000 2.594) 2.878 2.240 ( 1.739 -0.000 2.951) 3.425 2.326 ( -3.944 0.000 0.722) 4.010 2.368 ( -2.122 -0.000 7.768) 8.053 2.504 ( 1.889 -0.000 0.846) 2.069 2.665 ( 2.181 0.000 -6.711) 7.056 2.703 ( 7.551 -0.000 2.147) 7.850 2.755 ( 5.343 -0.000 -3.414) 6.341 2.999 ( 5.637 0.000 -4.149) 6.999 3.119 ( 2.025 0.000 -11.429) 11.607 3.149 ( 4.777 -0.000 8.544) 9.789 3.179 ( 5.946 -0.000 0.978) 6.026 3.229 ( -4.414 0.000 -8.499) 9.577 3.293 ( 2.167 -0.000 2.152) 3.054 3.652 ( 3.441 -0.000 3.868) 5.177 3.807 ( 1.764 -0.000 0.608) 1.866 3.963 ( -4.429 -0.000 3.794) 5.832 4.057 ( -4.781 0.000 1.579) 5.035 4.182 ( -4.765 0.000 1.266) 4.930 4.311 ( -2.288 0.000 -0.714) 2.397 4.973 ( -0.263 -0.000 2.112) 2.128 4.983 ( 0.110 0.000 -1.724) 1.727 5.323 ( -6.000 -0.000 6.751) 9.032 5.391 ( -6.290 0.000 -6.005) 8.696 5.791 ( 2.886 -0.000 17.775) 18.007 5.793 ( 2.946 0.000 -19.214) 19.439 5.967 ( -4.607 0.000 -7.328) 8.656 5.969 ( -4.635 -0.000 7.580) 8.885 7.751 ( 0.943 -0.000 0.243) 0.974 7.779 ( 1.345 -0.000 -0.683) 1.509 9.076 ( 3.321 -0.000 17.334) 17.649 9.315 ( 9.706 0.000 -15.212) 18.045 9.510 ( -5.063 0.000 0.306) 5.072 9.618 ( -1.586 0.000 -0.433) 1.644 ======================= Grid point 39 (36/72) ======================= q-point: (-0.12 -0.26 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -11.558 0.000 -19.265) 22.466 1.487 ( -1.425 0.000 -16.811) 16.871 2.195 ( 4.655 -0.000 5.388) 7.120 2.307 ( -1.695 -0.000 4.203) 4.532 2.421 ( -0.446 0.000 -15.049) 15.056 2.472 ( 10.951 -0.000 -0.283) 10.955 2.507 ( -5.210 0.000 1.357) 5.384 2.593 ( 0.636 -0.000 5.092) 5.131 2.670 ( -10.196 0.000 -10.476) 14.619 2.831 ( 3.642 -0.000 1.629) 3.990 2.927 ( 0.479 -0.000 4.528) 4.553 3.034 ( 5.963 -0.000 -0.795) 6.016 3.141 ( 1.573 -0.000 0.798) 1.764 3.157 ( -3.018 0.000 -1.761) 3.495 3.418 ( 10.229 -0.000 2.906) 10.634 3.578 ( 7.482 -0.000 7.414) 10.533 3.815 ( -2.354 -0.000 4.512) 5.089 3.834 ( -0.374 -0.000 1.032) 1.098 3.955 ( -0.928 -0.000 2.754) 2.907 3.996 ( -4.297 0.000 0.505) 4.326 4.149 ( 0.068 -0.000 0.437) 0.442 4.193 ( -4.288 0.000 -1.137) 4.436 4.916 ( -0.282 0.000 -5.792) 5.799 4.975 ( 0.214 0.000 -1.206) 1.225 5.101 ( -4.803 0.000 -8.451) 9.721 5.343 ( -3.682 -0.000 5.917) 6.969 5.527 ( 2.236 0.000 -13.379) 13.564 5.747 ( -3.177 0.000 -5.941) 6.737 6.013 ( -5.398 -0.000 7.244) 9.034 6.173 ( 1.176 -0.000 16.352) 16.394 7.739 ( -0.344 0.000 -3.440) 3.457 7.779 ( 1.556 -0.000 -0.038) 1.556 9.290 ( 12.400 0.000 -12.376) 17.519 9.380 ( 0.712 -0.000 6.835) 6.872 9.486 ( -2.082 -0.000 8.488) 8.739 9.552 ( -2.426 0.000 -1.781) 3.010 ======================= Grid point 40 (37/72) ======================= q-point: ( 0.55 -0.55 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -4.769 2.366 -0.000) 5.324 1.720 ( -0.348 1.922 0.000) 1.953 1.760 ( -7.207 4.147 -0.000) 8.315 2.036 ( -6.269 -2.046 -0.000) 6.595 2.259 ( -0.931 -1.940 -0.000) 2.152 2.375 ( -0.162 -2.918 -0.000) 2.922 2.388 ( -1.831 -4.487 -0.000) 4.846 2.557 ( 10.945 3.176 0.000) 11.396 2.734 ( 7.191 4.582 0.000) 8.526 2.968 ( -0.438 1.404 0.000) 1.471 3.035 ( 3.478 2.396 0.000) 4.224 3.066 ( -2.179 -2.847 -0.000) 3.585 3.265 ( 6.258 3.630 0.000) 7.235 3.337 ( 0.987 0.510 0.000) 1.111 3.346 ( -1.947 1.370 -0.000) 2.381 3.769 ( -1.764 -12.154 -0.000) 12.281 3.852 ( -4.138 0.982 -0.000) 4.253 3.867 ( -5.481 -1.460 -0.000) 5.672 3.923 ( -3.763 -0.091 -0.000) 3.764 4.143 ( 6.422 5.998 0.000) 8.788 4.231 ( -5.179 -0.974 -0.000) 5.270 4.396 ( 0.401 -0.335 0.000) 0.522 4.475 ( 4.419 0.117 0.000) 4.421 4.582 ( -2.166 -0.253 -0.000) 2.181 4.844 ( 0.663 -0.087 0.000) 0.668 5.140 ( 1.600 0.971 0.000) 1.872 5.535 ( 1.039 -0.316 0.000) 1.086 5.924 ( -4.840 0.061 -0.000) 4.841 6.617 ( -2.771 -1.361 -0.000) 3.087 6.716 ( 0.528 0.179 0.000) 0.558 7.515 ( 2.749 -0.037 0.000) 2.749 7.561 ( 0.395 -0.045 0.000) 0.397 7.808 ( -0.280 0.036 -0.000) 0.283 9.428 ( 2.628 0.051 0.000) 2.628 9.554 ( 0.516 -0.176 0.000) 0.545 9.999 ( -0.242 1.081 0.000) 1.107 ======================= Grid point 41 (38/72) ======================= q-point: ( 0.21 0.16 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 9.225 0.108 13.016) 15.954 1.708 ( 10.189 2.393 12.585) 16.369 2.112 ( -0.055 -1.499 -2.164) 2.633 2.227 ( -6.067 -2.008 6.015) 8.776 2.380 ( -0.652 2.756 -2.297) 3.646 2.439 ( 1.849 -0.161 -2.212) 2.887 2.555 ( 1.826 -5.123 -4.502) 7.060 2.563 ( -2.529 -0.124 -2.647) 3.663 2.716 ( -2.622 2.450 5.956) 6.953 2.833 ( -2.136 1.258 2.032) 3.205 2.907 ( -6.562 5.563 -2.988) 9.107 2.966 ( -6.493 1.895 3.899) 7.807 3.102 ( -0.697 -1.110 2.207) 2.566 3.197 ( -0.321 -0.737 -1.625) 1.813 3.278 ( 0.386 0.671 -4.222) 4.293 3.439 ( -5.232 0.618 -11.139) 12.322 3.684 ( -2.350 -1.570 -1.347) 3.131 3.868 ( 2.155 -1.420 -4.974) 5.604 4.031 ( 1.894 0.196 -0.191) 1.914 4.063 ( 1.872 -1.753 -0.720) 2.664 4.205 ( 2.525 2.570 1.026) 3.746 4.244 ( 3.914 -2.996 2.393) 5.479 4.916 ( 0.803 -0.758 4.052) 4.200 4.968 ( -0.043 -0.229 2.145) 2.157 5.199 ( 4.727 -1.185 12.764) 13.663 5.434 ( 2.554 0.583 0.525) 2.672 5.486 ( -1.697 1.188 7.585) 7.862 5.842 ( 5.418 -0.036 5.187) 7.501 6.127 ( 4.012 -0.342 -10.563) 11.304 6.153 ( -0.153 0.481 -15.952) 15.960 7.733 ( -0.825 -0.204 2.974) 3.093 7.742 ( -2.254 0.547 2.128) 3.147 8.924 ( -11.752 -5.588 18.272) 22.432 9.427 ( -0.761 4.541 -11.799) 12.666 9.556 ( 1.701 0.993 -2.666) 3.315 9.581 ( 2.598 -1.402 0.654) 3.024 ======================= Grid point 42 (39/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -0.000 0.000 -22.250) 22.250 1.062 ( -0.000 0.000 -24.362) 24.362 1.679 ( -0.000 0.000 -40.028) 40.028 2.353 ( 0.000 -0.000 2.003) 2.003 2.371 ( -0.000 0.000 -1.584) 1.584 2.478 ( 0.000 -0.000 1.888) 1.888 2.568 ( -0.000 0.000 -5.226) 5.226 2.661 ( 0.000 -0.000 14.394) 14.394 2.685 ( 0.000 -0.000 6.503) 6.503 2.948 ( 0.000 -0.000 4.736) 4.736 2.994 ( -0.000 0.000 -6.852) 6.852 3.015 ( 0.000 -0.000 1.266) 1.266 3.187 ( 0.000 -0.000 8.377) 8.377 3.220 ( 0.000 -0.000 3.174) 3.174 3.640 ( 0.000 -0.000 0.418) 0.418 3.724 ( 0.000 -0.000 0.798) 0.798 3.773 ( -0.000 0.000 -4.049) 4.049 3.804 ( 0.000 -0.000 2.849) 2.849 3.894 ( -0.000 0.000 -0.603) 0.603 4.015 ( 0.000 -0.000 1.970) 1.970 4.128 ( -0.000 0.000 -4.411) 4.411 4.211 ( 0.000 -0.000 5.493) 5.493 4.726 ( -0.000 0.000 -10.700) 10.700 4.957 ( -0.000 0.000 -2.892) 2.892 4.970 ( -0.000 0.000 -0.608) 0.608 5.356 ( 0.000 -0.000 0.469) 0.469 5.366 ( -0.000 0.000 -6.619) 6.619 5.637 ( -0.000 0.000 -1.938) 1.938 6.040 ( 0.000 -0.000 4.000) 4.000 6.465 ( 0.000 -0.000 12.269) 12.269 7.670 ( -0.000 0.000 -2.827) 2.827 7.795 ( -0.000 0.000 -0.844) 0.844 9.297 ( -0.000 0.000 -9.042) 9.042 9.449 ( -0.000 0.000 -1.442) 1.442 9.489 ( 0.000 -0.000 6.012) 6.012 9.652 ( 0.000 -0.000 8.167) 8.167 ======================= Grid point 43 (40/72) ======================= q-point: ( 0.54 -0.41 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -7.931 11.606 6.815) 15.622 1.460 ( -15.660 7.562 3.028) 17.652 1.827 ( -1.261 -6.659 10.629) 12.606 1.971 ( -1.628 3.013 3.693) 5.037 2.261 ( 0.876 -3.366 -0.015) 3.478 2.293 ( -1.350 -5.787 -1.498) 6.128 2.485 ( -1.230 -2.283 6.139) 6.664 2.786 ( 6.876 2.890 -1.946) 7.708 2.883 ( 12.117 2.983 -2.275) 12.685 2.938 ( -0.568 5.999 -2.530) 6.535 2.985 ( -0.897 6.791 -2.795) 7.398 3.137 ( 4.447 2.720 -0.033) 5.213 3.243 ( -0.116 -0.326 -6.601) 6.610 3.315 ( 3.995 -0.462 -4.340) 5.917 3.518 ( 0.856 0.800 2.590) 2.842 3.554 ( -5.249 -2.999 -1.438) 6.214 3.735 ( -2.582 -8.766 1.332) 9.235 3.784 ( -2.492 -2.368 -0.727) 3.513 3.936 ( -3.267 -2.715 1.923) 4.663 4.057 ( -7.698 -2.262 0.565) 8.043 4.210 ( 2.650 1.580 -7.205) 7.838 4.326 ( 4.822 2.949 -3.591) 6.697 4.584 ( -3.836 -0.760 7.434) 8.400 4.745 ( 4.155 0.342 8.433) 9.407 4.884 ( 1.245 -0.180 2.013) 2.374 5.224 ( 2.469 1.249 3.229) 4.253 5.560 ( 1.288 -0.146 -0.818) 1.533 5.745 ( -10.642 0.121 0.496) 10.655 6.441 ( -7.047 -2.385 -6.891) 10.141 6.658 ( 0.305 0.423 -6.923) 6.942 7.603 ( 0.872 -0.097 2.519) 2.667 7.635 ( 5.202 0.012 2.492) 5.768 8.000 ( 3.233 -2.690 18.225) 18.704 9.518 ( 1.771 1.467 0.659) 2.392 9.581 ( 2.845 -0.810 -0.248) 2.969 9.924 ( -1.169 2.351 -5.389) 5.995 ======================= Grid point 44 (41/72) ======================= q-point: ( 0.20 0.30 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 10.634 0.898 -3.486) 11.227 1.966 ( 6.193 -1.400 2.997) 7.021 2.090 ( -4.704 4.020 -2.656) 6.734 2.175 ( -9.176 -2.782 2.739) 9.972 2.369 ( 3.665 2.291 6.544) 7.842 2.404 ( 0.935 -0.161 -7.120) 7.183 2.513 ( 4.228 1.144 -4.857) 6.541 2.570 ( 0.157 -3.186 4.843) 5.799 2.681 ( -3.339 3.122 -0.572) 4.607 2.691 ( -4.168 2.842 1.939) 5.405 2.866 ( -2.032 -3.250 5.908) 7.042 2.930 ( -6.460 -7.579 -6.751) 12.031 3.031 ( -2.878 0.008 10.246) 10.643 3.037 ( -3.599 -0.554 -9.592) 10.260 3.298 ( 0.785 0.570 -0.937) 1.349 3.302 ( 0.572 0.357 1.969) 2.081 3.730 ( 3.542 5.500 3.876) 7.604 3.792 ( -1.330 1.639 -3.836) 4.378 4.051 ( 2.540 -0.198 -2.767) 3.761 4.093 ( -0.485 -2.516 1.797) 3.130 4.286 ( 2.783 0.815 0.721) 2.988 4.309 ( 0.542 -1.122 -0.880) 1.526 4.973 ( 0.246 -0.222 -1.229) 1.273 4.976 ( -0.010 -0.399 1.140) 1.208 5.463 ( 4.261 1.029 -4.263) 6.115 5.483 ( 2.771 -0.579 3.499) 4.501 5.727 ( -2.299 -0.003 21.615) 21.737 5.729 ( -2.293 -0.156 -20.719) 20.846 6.045 ( 2.137 0.065 7.028) 7.346 6.046 ( 2.091 0.023 -7.094) 7.396 7.738 ( -0.564 0.279 0.636) 0.894 7.744 ( -1.084 -0.207 -0.548) 1.232 9.068 ( -0.868 1.679 -19.567) 19.658 9.110 ( -4.771 -1.742 19.253) 19.912 9.611 ( 2.363 0.711 0.354) 2.493 9.629 ( 0.691 -0.733 -0.348) 1.065 ======================= Grid point 46 (42/72) ======================= q-point: ( 0.53 -0.28 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 169 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -0.310 13.276 12.383) 18.158 1.403 ( -5.523 9.597 14.299) 18.085 1.963 ( -5.209 -3.552 12.356) 13.872 2.145 ( 6.075 -6.987 3.800) 10.008 2.257 ( -1.170 -4.942 0.107) 5.080 2.289 ( 1.054 -5.018 1.857) 5.453 2.577 ( -0.233 4.825 5.481) 7.306 2.703 ( -3.007 6.911 -6.409) 9.893 2.845 ( 0.702 6.332 -3.003) 7.043 2.981 ( 0.965 4.765 -4.280) 6.477 3.075 ( 0.357 3.233 -1.756) 3.696 3.117 ( 5.575 -2.769 -2.634) 6.759 3.206 ( -5.452 -3.562 -2.271) 6.896 3.277 ( 3.935 1.294 -2.951) 5.086 3.340 ( 3.902 -0.219 -1.945) 4.365 3.654 ( -0.142 -1.003 -1.834) 2.095 3.745 ( 4.000 0.022 0.194) 4.004 3.792 ( -0.686 -2.426 1.662) 3.020 3.903 ( -0.492 -3.273 3.106) 4.539 3.985 ( -3.267 -6.175 2.815) 7.531 4.055 ( -2.138 -1.544 -8.937) 9.318 4.301 ( -0.575 3.302 -4.420) 5.547 4.717 ( -1.375 -0.388 10.832) 10.925 4.939 ( 2.796 0.545 3.264) 4.333 4.963 ( 0.107 -0.278 4.755) 4.764 5.357 ( 1.387 1.775 4.722) 5.232 5.460 ( -5.430 -0.330 -1.856) 5.748 5.645 ( -2.503 -0.211 3.774) 4.534 6.135 ( -7.157 -0.563 -6.221) 9.499 6.469 ( 0.109 0.284 -12.638) 12.641 7.669 ( -0.059 -0.091 2.999) 3.001 7.779 ( 2.930 0.379 2.111) 3.630 8.570 ( 7.481 -10.099 22.953) 26.168 9.479 ( -2.214 -0.101 -2.066) 3.030 9.629 ( 2.270 2.175 -2.868) 4.256 9.780 ( 0.086 3.449 -7.020) 7.822 ======================= Grid point 47 (43/72) ======================= q-point: ( 0.19 -0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -6.404 -2.436 -10.347) 12.410 1.885 ( -5.785 1.775 -7.780) 9.857 2.132 ( 1.516 -0.241 -5.143) 5.367 2.165 ( -4.741 -0.824 -0.012) 4.812 2.296 ( 7.211 1.804 5.772) 9.411 2.438 ( 1.245 1.502 -3.086) 3.651 2.492 ( 4.268 2.881 -4.804) 7.043 2.596 ( -1.575 -3.680 -0.142) 4.005 2.702 ( -2.040 -0.126 0.625) 2.138 2.768 ( 1.534 2.441 0.727) 2.973 2.799 ( 1.882 2.162 6.142) 6.778 2.847 ( 2.684 -1.972 0.902) 3.451 3.043 ( 5.570 -7.155 5.147) 10.426 3.224 ( -2.570 1.969 -4.472) 5.521 3.330 ( -2.095 0.906 6.804) 7.177 3.353 ( 2.280 0.613 12.020) 12.249 3.677 ( -1.896 1.924 -1.634) 3.157 3.871 ( 1.738 4.240 4.015) 6.093 4.045 ( 1.778 -3.525 -2.396) 4.618 4.097 ( -2.286 -1.111 1.455) 2.929 4.252 ( -1.610 0.317 -2.727) 3.183 4.309 ( -1.403 -0.904 -1.010) 1.951 4.929 ( -0.300 -0.422 -2.940) 2.985 4.970 ( -0.115 -0.333 -2.303) 2.329 5.276 ( -1.701 -0.879 -20.183) 20.274 5.412 ( 1.452 0.331 -7.009) 7.165 5.511 ( -1.665 0.859 0.925) 2.089 5.943 ( -3.067 -0.022 -3.108) 4.367 6.123 ( 0.582 0.212 18.726) 18.736 6.212 ( -1.877 -0.066 9.425) 9.610 7.693 ( 1.269 0.268 -3.624) 3.849 7.721 ( 0.630 -0.065 -2.721) 2.794 8.724 ( 6.219 -1.876 -20.263) 21.279 9.422 ( -0.600 2.396 15.805) 15.997 9.591 ( -1.249 -0.571 -0.966) 1.679 9.623 ( -0.932 -0.422 -0.964) 1.406 ======================= Grid point 48 (44/72) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 20.771 -0.000 0.000) 20.771 1.158 ( 24.136 -0.000 0.000) 24.136 1.439 ( 29.598 -0.000 0.000) 29.598 2.140 ( -12.695 0.000 -0.000) 12.695 2.429 ( -2.305 0.000 -0.000) 2.305 2.431 ( -1.985 0.000 -0.000) 1.985 2.614 ( -6.386 0.000 -0.000) 6.386 2.618 ( -3.865 0.000 -0.000) 3.865 2.653 ( -0.709 0.000 -0.000) 0.709 2.808 ( -0.990 0.000 -0.000) 0.990 2.990 ( -4.503 0.000 -0.000) 4.503 3.079 ( 5.615 -0.000 0.000) 5.615 3.160 ( 2.788 -0.000 0.000) 2.788 3.392 ( -10.817 0.000 -0.000) 10.817 3.549 ( 1.043 -0.000 0.000) 1.043 3.795 ( 0.242 -0.000 0.000) 0.242 3.813 ( 5.953 -0.000 0.000) 5.953 3.844 ( -4.581 0.000 -0.000) 4.581 3.992 ( 2.772 -0.000 0.000) 2.772 4.024 ( 3.790 -0.000 0.000) 3.790 4.202 ( 5.712 -0.000 0.000) 5.712 4.386 ( 0.077 -0.000 0.000) 0.077 4.523 ( 4.307 -0.000 0.000) 4.307 4.614 ( -8.580 0.000 -0.000) 8.580 4.879 ( -1.574 0.000 -0.000) 1.574 5.185 ( -2.478 0.000 -0.000) 2.478 5.561 ( -2.569 0.000 -0.000) 2.569 5.736 ( 11.421 -0.000 0.000) 11.421 6.697 ( -1.102 0.000 -0.000) 1.102 6.704 ( -0.199 0.000 -0.000) 0.199 7.580 ( -1.074 0.000 -0.000) 1.074 7.613 ( -5.410 0.000 -0.000) 5.410 7.793 ( 0.817 -0.000 0.000) 0.817 9.499 ( -5.002 0.000 -0.000) 5.002 9.563 ( -1.042 0.000 -0.000) 1.042 9.918 ( 3.557 -0.000 0.000) 3.557 ======================= Grid point 49 (45/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -0.000 10.232 11.165) 15.144 1.677 ( -0.000 4.888 9.412) 10.606 2.108 ( 0.000 -6.995 3.511) 7.827 2.205 ( -0.000 0.825 -0.986) 1.286 2.226 ( 0.000 -9.218 1.890) 9.410 2.397 ( 0.000 -0.796 1.773) 1.944 2.540 ( -0.000 1.897 -1.614) 2.491 2.777 ( -0.000 1.266 -8.525) 8.619 2.800 ( -0.000 6.929 11.837) 13.716 2.829 ( -0.000 3.134 -1.392) 3.429 2.984 ( -0.000 1.819 -3.648) 4.076 3.112 ( -0.000 1.607 2.283) 2.792 3.264 ( 0.000 -6.640 5.220) 8.446 3.299 ( -0.000 2.519 -3.546) 4.350 3.345 ( -0.000 2.205 -3.870) 4.454 3.650 ( -0.000 0.433 0.238) 0.495 3.706 ( -0.000 -0.001 -12.419) 12.419 3.763 ( 0.000 -1.540 -4.192) 4.466 3.922 ( -0.000 1.125 5.974) 6.079 3.942 ( 0.000 -5.653 1.394) 5.822 4.046 ( 0.000 -4.592 2.569) 5.262 4.186 ( -0.000 2.090 -3.677) 4.230 4.885 ( 0.000 -0.088 6.782) 6.783 5.002 ( -0.000 1.555 0.873) 1.783 5.060 ( 0.000 -0.295 5.534) 5.542 5.286 ( -0.000 -0.361 -4.444) 4.459 5.579 ( 0.000 0.523 11.825) 11.837 5.709 ( 0.000 -0.109 5.698) 5.699 5.947 ( -0.000 0.036 -5.639) 5.639 6.186 ( -0.000 -0.017 -16.297) 16.297 7.721 ( 0.000 -0.325 2.823) 2.842 7.821 ( -0.000 0.656 -0.638) 0.915 9.040 ( 0.000 -10.315 16.097) 19.118 9.404 ( 0.000 -1.889 -1.850) 2.643 9.569 ( -0.000 3.671 -3.881) 5.342 9.666 ( -0.000 5.062 -6.368) 8.135 ======================= Grid point 51 (46/72) ======================= q-point: (-0.15 0.28 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 8.815 -0.000 10.448) 13.670 1.665 ( 18.955 -0.000 4.420) 19.464 1.930 ( -4.274 0.000 1.136) 4.422 1.981 ( 7.176 -0.000 5.706) 9.168 2.307 ( -5.966 0.000 -1.250) 6.096 2.356 ( -4.687 0.000 -1.896) 5.056 2.526 ( -5.830 -0.000 5.334) 7.901 2.540 ( -6.132 -0.000 5.599) 8.304 2.585 ( 2.196 0.000 -5.886) 6.282 2.856 ( 5.545 -0.000 -2.691) 6.163 2.979 ( 3.953 -0.000 -0.237) 3.960 3.118 ( -0.820 0.000 -3.203) 3.306 3.147 ( 4.333 0.000 -5.551) 7.042 3.252 ( -2.122 0.000 -1.060) 2.372 3.508 ( 1.594 0.000 -3.782) 4.104 3.724 ( -7.969 0.000 3.292) 8.623 3.771 ( -2.793 0.000 -2.072) 3.478 3.839 ( 2.350 0.000 -6.266) 6.692 4.116 ( 5.279 -0.000 2.308) 5.761 4.128 ( -1.814 0.000 -0.825) 1.993 4.201 ( -2.101 0.000 -2.967) 3.635 4.231 ( 0.316 0.000 -3.387) 3.402 4.669 ( 1.204 -0.000 8.162) 8.251 4.685 ( -0.747 -0.000 11.778) 11.802 4.858 ( -1.204 -0.000 1.024) 1.581 5.189 ( -0.184 -0.000 4.139) 4.143 5.516 ( -0.667 0.000 -0.469) 0.816 5.918 ( 4.900 -0.000 -0.324) 4.911 6.577 ( -0.429 0.000 -7.741) 7.753 6.637 ( 0.335 0.000 -6.981) 6.989 7.542 ( -2.665 -0.000 2.568) 3.701 7.588 ( -0.579 -0.000 2.514) 2.580 7.981 ( -3.357 -0.000 15.989) 16.337 9.440 ( -1.169 -0.000 2.177) 2.471 9.562 ( -0.026 -0.000 1.335) 1.335 9.923 ( 2.332 0.000 -6.235) 6.657 ======================= Grid point 54 (47/72) ======================= q-point: (-0.16 0.41 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -3.166 -0.000 9.124) 9.658 1.854 ( -8.605 0.000 3.176) 9.172 2.037 ( 1.360 -0.000 5.889) 6.044 2.129 ( -5.479 -0.000 9.278) 10.775 2.199 ( -3.855 0.000 -2.089) 4.385 2.248 ( 1.890 -0.000 4.531) 4.910 2.542 ( 8.032 0.000 -6.901) 10.589 2.608 ( 5.584 -0.000 1.996) 5.930 2.609 ( 2.009 -0.000 6.516) 6.819 2.916 ( 6.176 0.000 -5.480) 8.256 3.022 ( 4.183 0.000 -5.545) 6.946 3.067 ( 3.963 0.000 -7.672) 8.635 3.082 ( -4.773 0.000 -5.209) 7.065 3.218 ( 3.012 -0.000 2.421) 3.864 3.459 ( 1.320 0.000 -7.422) 7.539 3.604 ( -3.050 0.000 -6.932) 7.573 3.702 ( -0.420 -0.000 4.320) 4.341 3.717 ( -0.093 0.000 -5.481) 5.482 3.970 ( -4.523 0.000 -0.519) 4.552 4.121 ( -4.935 0.000 -0.861) 5.010 4.221 ( -4.309 -0.000 3.334) 5.448 4.266 ( 3.756 -0.000 1.575) 4.073 4.833 ( -4.056 -0.000 8.594) 9.503 4.885 ( 0.360 -0.000 7.528) 7.537 4.931 ( 1.880 -0.000 8.962) 9.157 5.307 ( 0.901 -0.000 6.208) 6.273 5.523 ( 1.012 -0.000 0.116) 1.018 5.916 ( -4.127 0.000 0.135) 4.130 6.380 ( -3.083 0.000 -8.771) 9.297 6.450 ( 0.900 0.000 -13.511) 13.541 7.617 ( 2.587 -0.000 4.525) 5.213 7.651 ( 0.413 -0.000 3.720) 3.743 8.270 ( 0.089 -0.000 18.897) 18.898 9.518 ( 2.307 -0.000 2.813) 3.637 9.581 ( -1.589 -0.000 1.149) 1.962 9.787 ( 1.527 0.000 -10.916) 11.022 ======================= Grid point 56 (48/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( -0.000 19.425 -0.000) 19.425 0.470 ( -0.000 19.837 -0.000) 19.837 0.839 ( -0.000 36.586 -0.000) 36.586 2.319 ( 0.000 -1.340 0.000) 1.340 2.393 ( 0.000 -6.337 0.000) 6.337 2.420 ( 0.000 -7.279 0.000) 7.279 2.485 ( -0.000 9.065 -0.000) 9.065 2.579 ( 0.000 -11.313 0.000) 11.313 2.825 ( -0.000 0.692 -0.000) 0.692 3.080 ( -0.000 7.585 -0.000) 7.585 3.153 ( -0.000 6.791 -0.000) 6.791 3.154 ( -0.000 2.510 -0.000) 2.510 3.335 ( -0.000 3.777 -0.000) 3.777 3.433 ( -0.000 0.997 -0.000) 0.997 3.527 ( 0.000 -6.440 0.000) 6.440 3.658 ( 0.000 -0.290 0.000) 0.290 3.682 ( 0.000 -2.619 0.000) 2.619 3.756 ( 0.000 -6.504 0.000) 6.504 3.916 ( 0.000 -2.380 0.000) 2.380 4.034 ( 0.000 -3.023 0.000) 3.023 4.328 ( 0.000 -3.177 0.000) 3.177 4.368 ( -0.000 0.042 -0.000) 0.042 4.598 ( 0.000 -1.550 0.000) 1.550 4.909 ( 0.000 -0.669 0.000) 0.669 4.959 ( -0.000 0.556 -0.000) 0.556 5.288 ( -0.000 2.364 -0.000) 2.364 5.308 ( 0.000 -0.014 0.000) 0.014 5.633 ( 0.000 -0.526 0.000) 0.526 6.122 ( -0.000 0.230 -0.000) 0.230 6.717 ( -0.000 0.194 -0.000) 0.194 7.610 ( 0.000 -0.196 0.000) 0.196 7.756 ( 0.000 -0.102 0.000) 0.102 7.770 ( -0.000 0.195 -0.000) 0.195 9.459 ( -0.000 2.721 -0.000) 2.721 9.807 ( 0.000 -0.030 0.000) 0.030 9.842 ( -0.000 2.068 -0.000) 2.068 ======================= Grid point 57 (49/72) ======================= q-point: ( 0.83 -0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -1.408 -0.000 6.196) 6.354 1.840 ( -4.723 -0.000 10.079) 11.131 2.053 ( 0.257 0.000 -1.173) 1.201 2.138 ( -4.524 -0.000 6.874) 8.229 2.221 ( -0.679 -0.000 6.321) 6.357 2.294 ( -4.511 0.000 2.375) 5.098 2.577 ( 2.135 0.000 -6.520) 6.861 2.770 ( 5.379 0.000 -7.097) 8.905 2.787 ( 5.079 -0.000 1.438) 5.279 2.819 ( 1.635 0.000 -8.866) 9.016 2.955 ( 8.351 -0.000 6.368) 10.502 3.096 ( 7.021 -0.000 -2.960) 7.620 3.140 ( 4.915 -0.000 -0.408) 4.931 3.270 ( -0.842 -0.000 1.311) 1.558 3.282 ( -4.669 0.000 -5.507) 7.220 3.454 ( 6.038 0.000 -10.269) 11.913 3.644 ( 0.094 0.000 -3.508) 3.509 3.792 ( 1.457 -0.000 1.405) 2.024 3.893 ( -4.014 -0.000 2.871) 4.935 4.016 ( -5.819 0.000 2.420) 6.303 4.148 ( -6.121 0.000 1.920) 6.415 4.316 ( -0.704 0.000 -0.143) 0.719 4.902 ( -1.142 -0.000 5.149) 5.274 4.981 ( 0.271 -0.000 2.137) 2.154 5.146 ( -3.828 -0.000 11.271) 11.904 5.480 ( -3.992 0.000 -3.492) 5.303 5.499 ( 2.823 -0.000 11.449) 11.791 5.840 ( -5.437 -0.000 5.128) 7.473 6.120 ( -5.206 0.000 -8.176) 9.692 6.163 ( 1.249 0.000 -17.819) 17.863 7.723 ( 0.326 -0.000 2.472) 2.493 7.761 ( 2.979 -0.000 2.327) 3.780 8.719 ( 5.445 -0.000 19.312) 20.065 9.515 ( -4.630 0.000 -0.710) 4.684 9.571 ( 5.344 0.000 -7.925) 9.559 9.630 ( -0.138 0.000 -4.013) 4.015 ======================= Grid point 61 (50/72) ======================= q-point: (-0.18 -0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 1.030 0.000 -4.350) 4.471 1.710 ( -8.310 0.000 -11.965) 14.567 2.077 ( 1.858 -0.000 3.135) 3.645 2.200 ( -3.116 -0.000 6.807) 7.486 2.347 ( 0.735 -0.000 5.826) 5.872 2.402 ( 7.098 -0.000 7.936) 10.648 2.515 ( 1.164 -0.000 1.936) 2.259 2.675 ( -2.029 0.000 -7.236) 7.515 2.835 ( 2.003 0.000 -2.729) 3.386 2.844 ( 2.624 -0.000 -0.103) 2.626 3.073 ( -5.181 0.000 -21.578) 22.192 3.096 ( 1.846 0.000 -2.910) 3.446 3.102 ( -3.237 -0.000 3.131) 4.504 3.212 ( 3.555 0.000 -3.289) 4.843 3.394 ( 10.927 -0.000 -1.639) 11.049 3.397 ( 5.360 -0.000 10.843) 12.095 3.731 ( 1.476 -0.000 3.743) 4.024 3.810 ( -1.252 -0.000 1.274) 1.786 3.897 ( -1.555 -0.000 3.074) 3.445 3.981 ( -0.943 -0.000 0.945) 1.334 4.099 ( -2.529 -0.000 4.134) 4.846 4.227 ( -5.254 0.000 -1.919) 5.594 4.968 ( -0.155 -0.000 2.105) 2.110 4.993 ( 0.968 0.000 -2.203) 2.406 5.217 ( -3.615 -0.000 6.920) 7.807 5.249 ( -6.370 0.000 -6.669) 9.222 5.839 ( 1.309 0.000 -17.613) 17.662 5.842 ( 1.534 -0.000 15.553) 15.628 5.873 ( -3.704 -0.000 6.938) 7.865 5.875 ( -3.289 0.000 -5.656) 6.543 7.764 ( 0.209 -0.000 1.542) 1.556 7.795 ( 0.218 0.000 -2.082) 2.093 9.163 ( 4.141 -0.000 14.366) 14.951 9.406 ( -4.243 0.000 0.814) 4.320 9.499 ( 6.131 0.000 -9.377) 11.204 9.592 ( -0.095 0.000 -2.319) 2.321 ======================= Grid point 64 (51/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -0.000 0.000 -21.042) 21.042 1.483 ( -0.000 0.000 -18.406) 18.406 2.287 ( 0.000 -0.000 4.868) 4.868 2.298 ( 0.000 -0.000 11.663) 11.663 2.390 ( -0.000 0.000 -23.378) 23.378 2.453 ( -0.000 0.000 -8.820) 8.820 2.512 ( -0.000 0.000 -2.242) 2.242 2.563 ( 0.000 -0.000 5.749) 5.749 2.686 ( -0.000 0.000 -6.749) 6.749 2.862 ( 0.000 -0.000 13.472) 13.472 2.874 ( 0.000 -0.000 2.577) 2.577 3.107 ( 0.000 -0.000 0.497) 0.497 3.134 ( -0.000 0.000 -7.332) 7.332 3.154 ( 0.000 -0.000 3.652) 3.652 3.608 ( 0.000 -0.000 2.444) 2.444 3.692 ( 0.000 -0.000 9.054) 9.054 3.697 ( 0.000 -0.000 1.524) 1.524 3.811 ( 0.000 -0.000 0.302) 0.302 3.941 ( -0.000 0.000 -3.875) 3.875 3.968 ( 0.000 -0.000 3.053) 3.053 4.136 ( 0.000 -0.000 1.817) 1.817 4.157 ( 0.000 -0.000 1.633) 1.633 4.915 ( -0.000 0.000 -7.746) 7.746 4.979 ( -0.000 0.000 -0.185) 0.185 5.042 ( -0.000 0.000 -5.703) 5.703 5.299 ( 0.000 -0.000 5.084) 5.084 5.554 ( -0.000 0.000 -12.955) 12.955 5.713 ( -0.000 0.000 -5.454) 5.454 5.946 ( 0.000 -0.000 5.563) 5.563 6.186 ( 0.000 -0.000 15.966) 15.966 7.733 ( -0.000 0.000 -3.461) 3.461 7.796 ( 0.000 -0.000 0.869) 0.869 9.390 ( 0.000 -0.000 3.799) 3.799 9.463 ( 0.000 -0.000 11.226) 11.226 9.471 ( -0.000 0.000 -8.417) 8.417 9.488 ( -0.000 0.000 -2.490) 2.490 ======================= Grid point 65 (52/72) ======================= q-point: ( 0.48 -0.48 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -8.808 13.487 -0.000) 16.108 1.445 ( -19.061 8.769 -0.000) 20.982 1.697 ( -2.504 -6.226 -0.000) 6.711 1.941 ( -0.588 4.337 0.000) 4.377 2.261 ( -0.070 -3.857 -0.000) 3.858 2.351 ( -1.078 -1.959 -0.000) 2.236 2.378 ( -0.384 -7.724 -0.000) 7.734 2.787 ( 7.532 7.212 0.000) 10.428 2.917 ( 9.347 3.266 0.000) 9.901 2.974 ( -1.250 6.913 0.000) 7.025 3.070 ( 4.138 2.447 0.000) 4.807 3.086 ( 3.366 0.961 0.000) 3.501 3.344 ( -0.003 2.637 0.000) 2.637 3.359 ( 2.125 -5.334 0.000) 5.741 3.407 ( 6.658 1.272 0.000) 6.778 3.630 ( -11.841 -1.037 -0.000) 11.886 3.701 ( -3.082 -10.939 -0.000) 11.365 3.807 ( -6.083 -0.195 -0.000) 6.086 3.891 ( 2.044 -4.596 0.000) 5.030 4.058 ( -8.753 -0.673 -0.000) 8.779 4.281 ( 4.263 4.562 0.000) 6.244 4.408 ( 1.619 0.089 0.000) 1.621 4.508 ( -4.355 -0.457 -0.000) 4.379 4.624 ( 8.764 0.254 0.000) 8.767 4.866 ( 1.143 -0.355 0.000) 1.197 5.193 ( 3.108 1.159 0.000) 3.317 5.567 ( 1.807 -0.240 0.000) 1.822 5.741 ( -11.369 0.136 -0.000) 11.370 6.520 ( -6.796 -3.752 -0.000) 7.763 6.726 ( 0.282 0.335 0.000) 0.437 7.576 ( 0.967 -0.110 0.000) 0.974 7.610 ( 5.358 -0.095 0.000) 5.359 7.797 ( -0.701 0.104 -0.000) 0.708 9.510 ( 3.414 1.614 0.000) 3.776 9.585 ( 3.437 -0.980 0.000) 3.574 9.977 ( -1.697 2.100 -0.000) 2.700 ======================= Grid point 68 (53/72) ======================= q-point: ( 0.47 -0.34 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -6.051 11.786 11.576) 17.593 1.192 ( -9.329 15.231 10.488) 20.713 1.713 ( -6.637 9.336 9.814) 15.084 2.073 ( 8.807 -6.490 2.901) 11.318 2.259 ( -0.514 -4.424 0.184) 4.457 2.286 ( 0.221 -4.740 -1.754) 5.059 2.462 ( -0.877 -2.778 6.171) 6.824 2.811 ( -6.364 10.665 -2.933) 12.761 2.878 ( 2.034 6.370 -0.255) 6.691 3.060 ( 4.703 1.399 -6.219) 7.921 3.128 ( 7.847 -3.171 -0.821) 8.504 3.194 ( -1.492 2.729 -7.879) 8.471 3.277 ( 1.632 1.800 -1.561) 2.888 3.339 ( -4.880 -2.267 -3.529) 6.435 3.390 ( 3.142 -1.147 -3.193) 4.624 3.632 ( 3.827 -2.594 6.195) 7.730 3.689 ( -1.903 -5.334 2.398) 6.151 3.727 ( -2.472 -2.461 3.601) 5.013 3.884 ( -2.279 -1.536 -0.328) 2.768 3.944 ( -1.727 -3.306 0.866) 3.829 4.224 ( -1.047 -0.993 -6.825) 6.976 4.412 ( 2.586 2.483 -6.287) 7.237 4.515 ( -1.922 0.381 8.574) 8.795 4.868 ( 6.927 0.330 3.600) 7.813 4.903 ( 0.559 -0.415 1.744) 1.878 5.290 ( 3.508 1.906 2.037) 4.482 5.482 ( -10.387 0.028 -0.128) 10.388 5.604 ( 0.246 -0.482 0.589) 0.800 6.248 ( -10.206 -1.953 -5.360) 11.692 6.659 ( -0.145 0.304 -6.767) 6.776 7.618 ( 0.489 -0.123 2.060) 2.120 7.735 ( 3.593 0.047 2.056) 4.140 8.082 ( 3.950 -6.514 25.150) 26.278 9.516 ( -0.867 1.529 -1.575) 2.360 9.684 ( 5.318 0.506 -2.488) 5.893 9.891 ( -1.778 2.700 -4.158) 5.267 ======================= Grid point 71 (54/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -0.000 16.422 10.144) 19.303 1.376 ( -0.000 9.026 18.782) 20.839 1.887 ( 0.000 -1.628 16.893) 16.972 2.218 ( 0.000 -6.639 -0.152) 6.641 2.228 ( 0.000 -4.446 -0.893) 4.535 2.338 ( 0.000 -4.274 3.521) 5.537 2.577 ( -0.000 3.908 7.712) 8.646 2.654 ( -0.000 8.694 -6.689) 10.969 2.873 ( -0.000 3.457 -3.093) 4.639 2.965 ( -0.000 3.958 -8.848) 9.692 3.079 ( -0.000 4.449 0.163) 4.452 3.081 ( 0.000 -1.930 -3.780) 4.245 3.201 ( 0.000 -10.811 -0.182) 10.813 3.339 ( -0.000 1.589 -2.048) 2.592 3.414 ( -0.000 3.769 -2.842) 4.721 3.628 ( 0.000 -0.780 0.816) 1.129 3.791 ( 0.000 -0.255 4.886) 4.893 3.830 ( 0.000 -1.520 3.471) 3.789 3.863 ( 0.000 -0.822 -3.686) 3.777 3.962 ( 0.000 -5.891 5.652) 8.164 4.027 ( 0.000 -4.666 -10.901) 11.858 4.287 ( -0.000 3.068 -6.725) 7.392 4.704 ( 0.000 0.140 11.168) 11.169 4.952 ( 0.000 0.021 3.263) 3.263 4.997 ( -0.000 0.723 1.494) 1.660 5.330 ( -0.000 0.690 0.024) 0.691 5.423 ( 0.000 0.330 4.617) 4.629 5.626 ( 0.000 -0.374 2.393) 2.422 6.044 ( -0.000 0.094 -4.164) 4.165 6.469 ( -0.000 0.098 -12.415) 12.415 7.667 ( 0.000 -0.088 2.665) 2.667 7.811 ( -0.000 0.398 1.483) 1.535 8.661 ( 0.000 -12.865 23.530) 26.817 9.452 ( -0.000 0.105 -2.862) 2.864 9.658 ( -0.000 2.973 -5.112) 5.914 9.780 ( -0.000 3.393 -5.200) 6.209 ======================= Grid point 73 (55/72) ======================= q-point: (-0.21 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 10.840 -0.000 0.000) 10.840 1.607 ( 17.110 -0.000 0.000) 17.110 1.924 ( -4.842 0.000 -0.000) 4.842 1.935 ( 11.464 -0.000 0.000) 11.464 2.352 ( -0.006 0.000 -0.000) 0.006 2.383 ( -2.470 0.000 -0.000) 2.470 2.444 ( -9.624 0.000 -0.000) 9.624 2.460 ( -8.416 0.000 -0.000) 8.416 2.653 ( 3.368 -0.000 0.000) 3.368 2.883 ( 5.726 -0.000 0.000) 5.726 2.996 ( 2.459 -0.000 0.000) 2.459 3.127 ( -6.914 0.000 -0.000) 6.914 3.206 ( 6.035 -0.000 0.000) 6.035 3.271 ( 1.389 -0.000 0.000) 1.389 3.536 ( -1.496 0.000 -0.000) 1.496 3.685 ( -8.744 0.000 -0.000) 8.744 3.797 ( -0.383 0.000 -0.000) 0.383 3.926 ( 3.519 -0.000 0.000) 3.519 4.055 ( -1.983 0.000 -0.000) 1.983 4.091 ( 5.750 -0.000 0.000) 5.750 4.273 ( 0.253 -0.000 0.000) 0.253 4.384 ( 0.010 -0.000 0.000) 0.010 4.471 ( -4.069 0.000 -0.000) 4.069 4.589 ( 1.501 -0.000 0.000) 1.501 4.848 ( -1.052 0.000 -0.000) 1.052 5.147 ( -0.786 0.000 -0.000) 0.786 5.521 ( -0.833 0.000 -0.000) 0.833 5.921 ( 5.037 -0.000 0.000) 5.037 6.663 ( -2.146 0.000 -0.000) 2.146 6.706 ( 0.360 -0.000 0.000) 0.360 7.516 ( -2.885 0.000 -0.000) 2.885 7.562 ( -0.525 0.000 -0.000) 0.525 7.807 ( 0.401 -0.000 0.000) 0.401 9.417 ( -2.079 0.000 -0.000) 2.079 9.548 ( -0.247 0.000 -0.000) 0.247 9.984 ( 2.432 -0.000 0.000) 2.432 ======================= Grid point 76 (56/72) ======================= q-point: (-0.22 0.35 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 0.037 -0.000 6.398) 6.399 1.818 ( -13.954 0.000 0.846) 13.979 1.915 ( -1.338 -0.000 9.915) 10.005 1.964 ( 3.516 -0.000 1.459) 3.807 2.229 ( -2.294 0.000 -1.169) 2.574 2.249 ( -4.036 0.000 -2.999) 5.028 2.462 ( -0.398 -0.000 7.902) 7.912 2.594 ( 9.510 -0.000 -0.325) 9.516 2.686 ( 8.059 0.000 -6.944) 10.638 2.991 ( 6.755 -0.000 -2.489) 7.199 3.036 ( 0.729 -0.000 0.506) 0.887 3.130 ( 2.842 -0.000 5.483) 6.176 3.228 ( 3.131 0.000 -7.925) 8.521 3.245 ( -0.092 0.000 -6.573) 6.574 3.544 ( 1.270 -0.000 2.017) 2.383 3.580 ( -4.730 -0.000 6.489) 8.030 3.686 ( -5.014 0.000 -8.019) 9.457 3.829 ( -3.269 0.000 -2.691) 4.234 4.036 ( -6.273 0.000 -0.270) 6.279 4.169 ( -5.195 0.000 -3.156) 6.078 4.189 ( 1.337 0.000 -5.635) 5.791 4.240 ( 5.678 -0.000 0.973) 5.761 4.650 ( -2.768 -0.000 7.235) 7.746 4.694 ( 1.415 -0.000 11.790) 11.875 4.857 ( 0.971 -0.000 1.584) 1.858 5.201 ( 1.270 -0.000 4.265) 4.450 5.525 ( 1.279 -0.000 -0.242) 1.302 5.921 ( -4.638 0.000 -0.345) 4.651 6.532 ( -3.773 0.000 -6.330) 7.369 6.650 ( 0.742 0.000 -6.964) 7.003 7.542 ( 2.724 -0.000 2.826) 3.925 7.586 ( 0.423 -0.000 2.564) 2.599 7.948 ( -0.076 -0.000 13.235) 13.235 9.457 ( 2.785 -0.000 2.823) 3.965 9.560 ( -0.176 -0.000 0.867) 0.885 9.956 ( 0.713 0.000 -6.008) 6.050 ======================= Grid point 79 (57/72) ======================= q-point: (-0.23 0.48 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 3.203 -0.000 4.674) 5.666 1.620 ( -9.886 -0.000 10.705) 14.572 1.966 ( -8.688 -0.000 11.100) 14.096 2.024 ( -0.743 -0.000 3.274) 3.357 2.169 ( 0.473 0.000 -0.670) 0.820 2.249 ( -1.971 -0.000 2.061) 2.851 2.681 ( 3.864 -0.000 8.461) 9.301 2.685 ( 5.396 0.000 -4.018) 6.727 2.839 ( 10.684 -0.000 -2.052) 10.880 2.994 ( 0.988 0.000 -7.983) 8.044 3.002 ( -1.194 0.000 -8.107) 8.194 3.136 ( 6.615 -0.000 -1.290) 6.739 3.185 ( 5.812 0.000 -3.935) 7.019 3.240 ( -1.132 -0.000 1.553) 1.921 3.388 ( -7.786 0.000 -6.015) 9.839 3.579 ( 0.832 0.000 -2.683) 2.809 3.715 ( 1.390 -0.000 7.119) 7.253 3.727 ( 1.267 0.000 -2.498) 2.801 3.892 ( -2.569 0.000 -3.145) 4.061 3.992 ( -6.313 0.000 -0.582) 6.339 4.127 ( -3.851 0.000 -0.845) 3.942 4.328 ( 1.709 0.000 -1.205) 2.091 4.755 ( -2.937 -0.000 9.954) 10.378 4.898 ( 1.187 -0.000 6.266) 6.378 4.958 ( 0.523 -0.000 6.387) 6.409 5.335 ( 1.885 -0.000 6.213) 6.493 5.532 ( -0.804 0.000 -1.899) 2.062 5.770 ( -8.273 0.000 2.216) 8.565 6.276 ( -6.427 0.000 -7.779) 10.090 6.467 ( 0.560 0.000 -13.107) 13.119 7.663 ( 0.533 -0.000 3.459) 3.500 7.700 ( 4.505 -0.000 3.643) 5.793 8.332 ( 5.062 -0.000 20.158) 20.784 9.533 ( -2.712 0.000 -1.057) 2.910 9.580 ( 3.402 -0.000 1.419) 3.686 9.814 ( 0.909 0.000 -9.272) 9.316 ======================= Grid point 83 (58/72) ======================= q-point: ( 0.76 -0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 1.374 -0.000 3.641) 3.891 1.761 ( -2.630 -0.000 7.983) 8.405 2.037 ( -4.667 -0.000 10.289) 11.298 2.084 ( 2.074 -0.000 -1.057) 2.328 2.248 ( 3.556 -0.000 4.099) 5.426 2.250 ( 0.762 -0.000 4.883) 4.942 2.570 ( -0.410 0.000 -7.463) 7.474 2.830 ( -0.694 0.000 -8.534) 8.562 2.872 ( 2.281 -0.000 1.247) 2.600 2.914 ( 5.467 0.000 -5.794) 7.967 3.049 ( -9.699 0.000 0.212) 9.702 3.093 ( 3.557 -0.000 5.539) 6.583 3.206 ( -3.322 -0.000 5.085) 6.074 3.277 ( 7.525 -0.000 -2.759) 8.015 3.289 ( 3.249 0.000 -2.213) 3.931 3.587 ( 5.801 0.000 -14.392) 15.517 3.685 ( 3.771 -0.000 0.113) 3.773 3.790 ( -1.958 0.000 0.832) 2.128 3.843 ( -1.533 -0.000 2.250) 2.722 3.950 ( 0.869 -0.000 2.680) 2.817 4.018 ( -5.871 0.000 3.140) 6.658 4.266 ( -3.710 0.000 -2.413) 4.426 4.887 ( -0.207 -0.000 6.417) 6.420 5.000 ( 1.628 -0.000 1.374) 2.130 5.076 ( -2.528 -0.000 7.321) 7.745 5.364 ( -6.069 0.000 -5.228) 8.010 5.556 ( 2.363 -0.000 12.042) 12.272 5.743 ( -3.298 -0.000 6.148) 6.977 6.006 ( -4.795 0.000 -6.669) 8.214 6.182 ( 0.467 0.000 -16.826) 16.833 7.723 ( -0.332 -0.000 2.576) 2.597 7.812 ( 1.600 -0.000 0.381) 1.645 8.847 ( 5.544 -0.000 18.220) 19.045 9.422 ( -3.590 0.000 -2.143) 4.181 9.616 ( -0.131 0.000 -2.360) 2.364 9.685 ( 3.828 0.000 -7.560) 8.474 ======================= Grid point 87 (59/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -0.000 0.000 -14.330) 14.330 1.730 ( -0.000 0.000 -4.883) 4.883 2.102 ( 0.000 -0.000 4.866) 4.866 2.165 ( 0.000 -0.000 7.637) 7.637 2.380 ( 0.000 -0.000 2.867) 2.867 2.464 ( 0.000 -0.000 5.796) 5.796 2.586 ( 0.000 -0.000 11.576) 11.576 2.615 ( -0.000 0.000 -7.269) 7.269 2.825 ( -0.000 0.000 -7.370) 7.370 2.853 ( -0.000 0.000 -0.701) 0.701 3.012 ( -0.000 0.000 -25.913) 25.913 3.070 ( 0.000 -0.000 5.312) 5.312 3.110 ( -0.000 0.000 -0.359) 0.359 3.270 ( -0.000 0.000 -6.345) 6.345 3.459 ( 0.000 -0.000 14.359) 14.359 3.566 ( 0.000 -0.000 0.783) 0.783 3.689 ( -0.000 0.000 -1.143) 1.143 3.786 ( 0.000 -0.000 1.902) 1.902 3.895 ( 0.000 -0.000 4.283) 4.283 4.004 ( -0.000 0.000 -1.878) 1.878 4.075 ( 0.000 -0.000 6.305) 6.305 4.139 ( -0.000 0.000 -1.893) 1.893 4.967 ( 0.000 -0.000 1.857) 1.857 5.014 ( -0.000 0.000 -2.628) 2.628 5.165 ( -0.000 0.000 -6.573) 6.573 5.177 ( 0.000 -0.000 6.905) 6.905 5.829 ( 0.000 -0.000 6.385) 6.385 5.830 ( -0.000 0.000 -6.291) 6.291 5.854 ( -0.000 0.000 -17.097) 17.097 5.866 ( 0.000 -0.000 16.302) 16.302 7.765 ( 0.000 -0.000 2.158) 2.158 7.795 ( -0.000 0.000 -2.709) 2.709 9.219 ( 0.000 -0.000 13.919) 13.919 9.351 ( 0.000 -0.000 0.117) 0.117 9.545 ( -0.000 0.000 -3.304) 3.304 9.616 ( -0.000 0.000 -6.514) 6.514 ======================= Grid point 91 (60/72) ======================= q-point: ( 0.40 -0.40 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -8.787 14.763 -0.000) 17.180 1.042 ( -16.762 11.491 -0.000) 20.323 1.625 ( -2.857 18.496 0.000) 18.715 2.044 ( 9.117 -5.978 0.000) 10.902 2.257 ( -0.117 -4.567 -0.000) 4.568 2.345 ( -0.364 -0.907 -0.000) 0.977 2.353 ( -1.513 -9.382 -0.000) 9.503 2.835 ( -7.918 11.259 -0.000) 13.765 2.875 ( 2.512 7.646 0.000) 8.048 3.134 ( 7.775 -7.246 0.000) 10.627 3.171 ( 3.772 4.080 0.000) 5.556 3.259 ( 8.495 2.750 0.000) 8.929 3.332 ( -0.966 5.394 0.000) 5.480 3.360 ( -4.697 -3.759 -0.000) 6.016 3.423 ( -1.424 -4.243 -0.000) 4.476 3.540 ( 5.227 -2.639 0.000) 5.855 3.650 ( -2.902 -9.867 -0.000) 10.284 3.694 ( -3.992 -0.315 -0.000) 4.005 3.886 ( -5.457 -1.338 -0.000) 5.618 3.943 ( 1.905 -2.407 0.000) 3.070 4.294 ( -1.753 -0.273 -0.000) 1.774 4.415 ( -3.847 -0.247 -0.000) 3.855 4.499 ( 5.576 1.885 0.000) 5.886 4.826 ( 9.668 0.379 0.000) 9.675 4.886 ( 0.769 -0.593 0.000) 0.971 5.271 ( 4.315 2.057 0.000) 4.780 5.480 ( -12.151 0.113 -0.000) 12.151 5.602 ( 1.305 -0.575 0.000) 1.426 6.314 ( -12.125 -4.078 -0.000) 12.793 6.726 ( -0.246 0.257 -0.000) 0.356 7.596 ( 0.799 -0.171 0.000) 0.817 7.712 ( 3.720 -0.098 0.000) 3.722 7.782 ( -0.593 0.163 -0.000) 0.615 9.533 ( -0.258 2.170 0.000) 2.185 9.711 ( 6.695 -0.369 0.000) 6.705 9.933 ( -2.290 2.404 -0.000) 3.320 ======================= Grid point 94 (61/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -0.000 11.577 15.627) 19.448 1.062 ( -0.000 14.127 17.181) 22.243 1.633 ( -0.000 19.349 6.069) 20.279 2.230 ( 0.000 -6.315 -1.373) 6.462 2.242 ( 0.000 -4.931 -0.576) 4.964 2.277 ( 0.000 -4.773 2.375) 5.331 2.444 ( 0.000 -4.946 7.238) 8.767 2.726 ( -0.000 11.995 -1.183) 12.053 2.915 ( -0.000 5.158 -0.390) 5.173 3.116 ( 0.000 -4.360 -2.645) 5.100 3.127 ( -0.000 0.589 -6.695) 6.721 3.162 ( -0.000 3.100 -8.808) 9.338 3.268 ( 0.000 -5.946 -4.138) 7.245 3.391 ( -0.000 1.766 -2.732) 3.254 3.455 ( -0.000 3.059 -1.534) 3.422 3.609 ( 0.000 -2.894 1.579) 3.297 3.697 ( 0.000 -0.477 4.116) 4.144 3.702 ( 0.000 -4.602 8.364) 9.547 3.862 ( 0.000 -6.095 3.787) 7.176 3.939 ( 0.000 -0.758 -3.405) 3.489 4.202 ( 0.000 -2.238 -6.303) 6.689 4.429 ( -0.000 -0.670 -3.845) 3.903 4.507 ( -0.000 3.052 4.481) 5.422 4.907 ( 0.000 -0.455 1.410) 1.482 4.977 ( -0.000 0.563 0.627) 0.842 5.315 ( -0.000 1.058 0.719) 1.280 5.361 ( -0.000 0.805 2.210) 2.353 5.612 ( 0.000 -0.696 -0.320) 0.766 6.106 ( -0.000 0.177 -2.214) 2.221 6.656 ( -0.000 0.145 -6.647) 6.649 7.623 ( 0.000 -0.121 1.726) 1.730 7.775 ( 0.000 0.061 1.869) 1.870 8.132 ( 0.000 -9.396 28.791) 30.286 9.504 ( -0.000 1.964 -2.166) 2.924 9.756 ( -0.000 1.192 -4.510) 4.665 9.862 ( -0.000 2.373 -3.090) 3.896 ======================= Grid point 99 (62/72) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 1.647 -0.000 0.000) 1.647 1.810 ( -1.213 0.000 -0.000) 1.213 1.811 ( -14.784 0.000 -0.000) 14.784 1.957 ( 4.501 -0.000 0.000) 4.501 2.249 ( -5.841 0.000 -0.000) 5.841 2.327 ( -2.698 0.000 -0.000) 2.698 2.328 ( -2.941 0.000 -0.000) 2.941 2.594 ( 15.285 -0.000 0.000) 15.285 2.788 ( 8.441 -0.000 0.000) 8.441 3.015 ( 6.407 -0.000 0.000) 6.407 3.032 ( -0.579 0.000 -0.000) 0.579 3.032 ( 0.455 -0.000 0.000) 0.455 3.322 ( 2.498 -0.000 0.000) 2.498 3.328 ( 5.353 -0.000 0.000) 5.353 3.491 ( -3.002 0.000 -0.000) 3.002 3.508 ( -7.200 0.000 -0.000) 7.200 3.793 ( 0.614 -0.000 0.000) 0.614 3.916 ( -10.720 0.000 -0.000) 10.720 3.922 ( -3.843 0.000 -0.000) 3.843 4.205 ( -4.468 0.000 -0.000) 4.468 4.232 ( 5.597 -0.000 0.000) 5.597 4.386 ( -0.172 0.000 -0.000) 0.172 4.476 ( 4.538 -0.000 0.000) 4.538 4.578 ( -2.388 0.000 -0.000) 2.388 4.843 ( 0.522 -0.000 0.000) 0.522 5.157 ( 1.628 -0.000 0.000) 1.628 5.528 ( 1.260 -0.000 0.000) 1.260 5.924 ( -4.774 0.000 -0.000) 4.774 6.599 ( -4.087 0.000 -0.000) 4.087 6.718 ( 0.711 -0.000 0.000) 0.711 7.514 ( 2.708 -0.000 0.000) 2.708 7.560 ( 0.347 -0.000 0.000) 0.347 7.808 ( -0.240 0.000 -0.000) 0.240 9.427 ( 3.111 -0.000 0.000) 3.111 9.551 ( 0.431 -0.000 0.000) 0.431 10.015 ( 0.406 -0.000 0.000) 0.406 ======================= Grid point 102 (63/72) ======================= q-point: (-0.29 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -15.766 0.000 3.604) 16.173 1.490 ( 8.479 -0.000 2.810) 8.932 1.725 ( -13.297 -0.000 12.428) 18.200 1.992 ( -0.108 0.000 -0.433) 0.447 2.206 ( -0.426 0.000 -2.919) 2.950 2.222 ( -0.295 -0.000 0.723) 0.781 2.493 ( 2.619 -0.000 10.124) 10.458 2.771 ( 6.496 0.000 -5.163) 8.299 2.911 ( 9.164 -0.000 -4.397) 10.165 3.059 ( 3.168 -0.000 1.038) 3.333 3.098 ( 1.315 0.000 -2.734) 3.034 3.191 ( 2.672 -0.000 4.319) 5.079 3.234 ( -0.479 0.000 -7.976) 7.990 3.291 ( 3.548 0.000 -6.659) 7.545 3.504 ( -8.724 0.000 -2.537) 9.085 3.542 ( 1.028 -0.000 9.271) 9.328 3.574 ( -1.748 0.000 -0.538) 1.829 3.766 ( -2.100 0.000 -2.050) 2.934 3.907 ( -3.742 -0.000 2.871) 4.717 4.025 ( -7.614 0.000 -2.048) 7.885 4.231 ( 1.255 0.000 -8.973) 9.061 4.360 ( 5.057 -0.000 -1.801) 5.368 4.575 ( -3.679 -0.000 7.206) 8.090 4.749 ( 4.048 -0.000 8.609) 9.513 4.882 ( 1.069 -0.000 2.186) 2.433 5.243 ( 2.695 -0.000 3.264) 4.233 5.556 ( 1.273 -0.000 -0.708) 1.457 5.746 ( -10.675 0.000 0.473) 10.686 6.412 ( -7.491 0.000 -5.804) 9.477 6.663 ( 0.332 0.000 -6.870) 6.878 7.601 ( 0.841 -0.000 2.561) 2.696 7.635 ( 5.229 -0.000 2.607) 5.843 7.968 ( 1.775 -0.000 15.782) 15.881 9.552 ( -0.598 0.000 -0.816) 1.012 9.553 ( 5.930 -0.000 1.163) 6.043 9.955 ( -0.785 0.000 -5.017) 5.078 ======================= Grid point 106 (64/72) ======================= q-point: ( 0.70 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -2.052 -0.000 16.570) 16.697 1.655 ( 3.764 -0.000 -1.526) 4.062 1.782 ( -8.135 -0.000 16.258) 18.180 2.062 ( 4.593 -0.000 2.902) 5.433 2.204 ( 2.592 -0.000 0.576) 2.656 2.206 ( -1.507 0.000 0.714) 1.668 2.745 ( 1.387 -0.000 9.892) 9.989 2.748 ( 1.651 0.000 -8.899) 9.051 2.966 ( 0.884 -0.000 2.981) 3.109 2.976 ( -2.276 0.000 -4.837) 5.346 3.046 ( 3.864 0.000 -6.927) 7.931 3.132 ( -10.494 0.000 -7.605) 12.959 3.163 ( -3.686 0.000 1.252) 3.892 3.314 ( 2.708 -0.000 -1.635) 3.163 3.324 ( 9.178 -0.000 -1.731) 9.340 3.645 ( 4.698 -0.000 1.302) 4.875 3.755 ( 0.440 -0.000 4.310) 4.333 3.764 ( 1.846 -0.000 1.796) 2.575 3.857 ( -0.873 0.000 -3.936) 4.032 3.881 ( -2.713 -0.000 3.085) 4.108 4.048 ( -4.034 0.000 -7.600) 8.605 4.334 ( -0.941 0.000 -4.587) 4.682 4.715 ( -0.860 -0.000 10.668) 10.703 4.948 ( 3.514 -0.000 3.657) 5.072 4.957 ( -0.353 -0.000 4.487) 4.501 5.387 ( 2.727 -0.000 5.699) 6.318 5.448 ( -6.970 0.000 -3.169) 7.656 5.642 ( -2.674 -0.000 3.938) 4.760 6.128 ( -6.651 0.000 -5.788) 8.817 6.472 ( -0.055 0.000 -12.674) 12.674 7.668 ( -0.058 -0.000 2.938) 2.938 7.784 ( 2.963 -0.000 2.330) 3.769 8.450 ( 5.068 -0.000 22.479) 23.043 9.478 ( -2.143 0.000 -3.281) 3.919 9.654 ( 3.158 -0.000 -1.837) 3.653 9.824 ( 0.025 0.000 -6.414) 6.414 ======================= Grid point 110 (65/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 0.000 -0.000 3.610) 3.610 1.732 ( 0.000 -0.000 4.136) 4.136 1.980 ( 0.000 -0.000 12.018) 12.018 2.110 ( -0.000 0.000 -2.283) 2.283 2.272 ( 0.000 -0.000 8.669) 8.669 2.320 ( 0.000 -0.000 3.264) 3.264 2.572 ( -0.000 0.000 -7.144) 7.144 2.791 ( -0.000 0.000 -10.552) 10.552 2.889 ( -0.000 0.000 -2.672) 2.672 2.938 ( 0.000 -0.000 8.333) 8.333 2.968 ( -0.000 0.000 -7.205) 7.205 3.114 ( 0.000 -0.000 0.039) 0.039 3.160 ( 0.000 -0.000 14.368) 14.368 3.324 ( -0.000 0.000 -4.570) 4.570 3.385 ( -0.000 0.000 -4.810) 4.810 3.680 ( -0.000 0.000 -13.745) 13.745 3.743 ( -0.000 0.000 -4.073) 4.073 3.746 ( 0.000 -0.000 2.017) 2.017 3.810 ( 0.000 -0.000 3.971) 3.971 3.937 ( 0.000 -0.000 7.286) 7.286 3.995 ( 0.000 -0.000 3.082) 3.082 4.204 ( -0.000 0.000 -4.671) 4.671 4.887 ( 0.000 -0.000 6.760) 6.760 5.030 ( 0.000 -0.000 0.565) 0.565 5.048 ( 0.000 -0.000 6.057) 6.057 5.281 ( -0.000 0.000 -4.987) 4.987 5.585 ( 0.000 -0.000 11.792) 11.792 5.707 ( 0.000 -0.000 5.790) 5.790 5.948 ( -0.000 0.000 -5.655) 5.655 6.186 ( -0.000 0.000 -16.402) 16.402 7.717 ( 0.000 -0.000 2.604) 2.604 7.829 ( -0.000 0.000 -0.551) 0.551 8.913 ( 0.000 -0.000 17.899) 17.899 9.381 ( -0.000 0.000 -2.917) 2.917 9.614 ( -0.000 0.000 -3.850) 3.850 9.728 ( -0.000 0.000 -5.199) 5.199 ======================= Grid point 118 (66/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -0.000 13.740 -0.000) 13.740 0.853 ( -0.000 13.476 -0.000) 13.476 1.597 ( -0.000 29.566 -0.000) 29.566 2.245 ( 0.000 -4.716 0.000) 4.716 2.256 ( 0.000 -4.939 0.000) 4.939 2.269 ( 0.000 -4.713 0.000) 4.713 2.333 ( 0.000 -9.611 0.000) 9.611 2.733 ( -0.000 12.211 -0.000) 12.211 2.913 ( -0.000 6.289 -0.000) 6.289 3.140 ( 0.000 -6.860 0.000) 6.860 3.218 ( -0.000 4.442 -0.000) 4.442 3.313 ( 0.000 -8.683 0.000) 8.683 3.316 ( -0.000 7.119 -0.000) 7.119 3.397 ( 0.000 -0.013 0.000) 0.013 3.473 ( -0.000 2.008 -0.000) 2.008 3.572 ( 0.000 -7.695 0.000) 7.695 3.602 ( 0.000 -4.356 0.000) 4.356 3.649 ( 0.000 -0.380 0.000) 0.380 3.825 ( 0.000 -5.468 0.000) 5.468 3.978 ( 0.000 -1.509 0.000) 1.509 4.264 ( 0.000 -1.913 0.000) 1.913 4.369 ( -0.000 0.042 -0.000) 0.042 4.575 ( 0.000 -0.449 0.000) 0.449 4.893 ( 0.000 -0.638 0.000) 0.638 4.971 ( -0.000 0.491 -0.000) 0.491 5.308 ( 0.000 -0.015 0.000) 0.015 5.342 ( -0.000 2.089 -0.000) 2.089 5.617 ( 0.000 -0.783 0.000) 0.783 6.128 ( -0.000 0.218 -0.000) 0.218 6.722 ( -0.000 0.158 -0.000) 0.158 7.605 ( 0.000 -0.196 0.000) 0.196 7.754 ( 0.000 -0.091 0.000) 0.091 7.775 ( -0.000 0.184 -0.000) 0.184 9.526 ( -0.000 2.704 -0.000) 2.704 9.806 ( 0.000 -0.029 0.000) 0.029 9.893 ( -0.000 2.067 -0.000) 2.067 ======================= Grid point 126 (67/72) ======================= q-point: (-0.36 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 10.704 -0.000 0.000) 10.704 1.470 ( -16.177 0.000 -0.000) 16.177 1.562 ( -17.667 0.000 -0.000) 17.667 2.009 ( 0.652 -0.000 0.000) 0.652 2.216 ( 0.002 -0.000 0.000) 0.002 2.271 ( -2.459 0.000 -0.000) 2.459 2.345 ( 3.430 -0.000 0.000) 3.430 2.835 ( 6.089 -0.000 0.000) 6.089 2.981 ( 5.372 -0.000 0.000) 5.372 3.056 ( 7.182 -0.000 0.000) 7.182 3.097 ( 5.659 -0.000 0.000) 5.659 3.121 ( 1.585 -0.000 0.000) 1.585 3.369 ( 1.991 -0.000 0.000) 1.991 3.397 ( -3.258 0.000 -0.000) 3.258 3.419 ( -2.665 0.000 -0.000) 2.665 3.429 ( 3.959 -0.000 0.000) 3.959 3.639 ( -13.642 0.000 -0.000) 13.642 3.804 ( -6.142 0.000 -0.000) 6.142 3.837 ( 3.286 -0.000 0.000) 3.286 4.048 ( -8.484 0.000 -0.000) 8.484 4.362 ( -2.266 0.000 -0.000) 2.266 4.381 ( 7.013 -0.000 0.000) 7.013 4.502 ( -4.362 0.000 -0.000) 4.362 4.627 ( 8.834 -0.000 0.000) 8.834 4.861 ( 0.980 -0.000 0.000) 0.980 5.211 ( 3.357 -0.000 0.000) 3.357 5.563 ( 1.740 -0.000 0.000) 1.740 5.743 ( -11.351 0.000 -0.000) 11.351 6.476 ( -7.818 0.000 -0.000) 7.818 6.730 ( 0.299 -0.000 0.000) 0.299 7.575 ( 0.917 -0.000 0.000) 0.917 7.609 ( 5.356 -0.000 0.000) 5.356 7.798 ( -0.663 0.000 -0.000) 0.663 9.541 ( 7.154 -0.000 0.000) 7.154 9.561 ( 0.312 -0.000 0.000) 0.312 10.004 ( -1.318 0.000 -0.000) 1.318 ======================= Grid point 130 (68/72) ======================= q-point: (-0.37 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -7.436 -0.000 9.999) 12.461 1.434 ( -12.983 -0.000 17.832) 22.058 1.726 ( 10.814 -0.000 -4.482) 11.706 2.016 ( 4.049 -0.000 0.815) 4.130 2.203 ( -1.018 0.000 -0.216) 1.041 2.209 ( 0.285 0.000 -0.870) 0.916 2.533 ( -0.240 -0.000 10.792) 10.794 2.864 ( 2.949 0.000 -3.551) 4.616 2.989 ( 0.245 0.000 -2.641) 2.652 3.022 ( -6.635 0.000 -0.752) 6.678 3.166 ( 1.373 0.000 -2.550) 2.896 3.190 ( 0.663 0.000 -7.834) 7.862 3.280 ( -8.879 0.000 -5.891) 10.656 3.338 ( 9.337 -0.000 0.272) 9.341 3.373 ( 3.179 0.000 -4.863) 5.810 3.594 ( 2.146 -0.000 4.152) 4.674 3.596 ( 2.947 -0.000 10.671) 11.071 3.714 ( -2.194 -0.000 2.217) 3.119 3.861 ( -7.411 0.000 -0.205) 7.414 3.902 ( 1.803 0.000 -1.396) 2.280 4.217 ( -2.220 0.000 -7.426) 7.751 4.425 ( 0.266 0.000 -3.240) 3.251 4.528 ( 0.194 -0.000 6.415) 6.418 4.872 ( 7.157 -0.000 3.657) 8.037 4.898 ( 0.384 -0.000 1.910) 1.948 5.316 ( 3.911 -0.000 1.979) 4.383 5.481 ( -10.575 0.000 -0.388) 10.582 5.598 ( -0.032 -0.000 0.767) 0.768 6.226 ( -8.991 0.000 -4.147) 9.901 6.663 ( -0.277 0.000 -6.751) 6.756 7.616 ( 0.487 -0.000 2.125) 2.180 7.735 ( 3.611 -0.000 2.230) 4.244 8.012 ( 1.940 -0.000 20.455) 20.547 9.537 ( -0.724 0.000 -2.439) 2.545 9.688 ( 6.078 -0.000 -1.492) 6.259 9.925 ( -1.918 0.000 -3.769) 4.229 ======================= Grid point 134 (69/72) ======================= q-point: ( 0.63 -0.37 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 0.000 -0.000 17.183) 17.183 1.671 ( 0.000 -0.000 20.058) 20.058 1.692 ( -0.000 0.000 -3.691) 3.691 2.136 ( -0.000 0.000 -0.548) 0.548 2.191 ( 0.000 -0.000 1.064) 1.064 2.256 ( 0.000 -0.000 3.259) 3.259 2.734 ( 0.000 -0.000 12.031) 12.031 2.776 ( -0.000 0.000 -12.165) 12.165 2.935 ( -0.000 0.000 -1.399) 1.399 2.945 ( 0.000 -0.000 6.131) 6.131 3.010 ( -0.000 0.000 -10.703) 10.703 3.107 ( -0.000 0.000 -6.482) 6.482 3.109 ( 0.000 -0.000 0.209) 0.209 3.350 ( -0.000 0.000 -1.172) 1.172 3.460 ( -0.000 0.000 -2.759) 2.759 3.708 ( 0.000 -0.000 2.140) 2.140 3.715 ( 0.000 -0.000 4.401) 4.401 3.784 ( 0.000 -0.000 4.259) 4.259 3.855 ( -0.000 0.000 -3.019) 3.019 3.886 ( 0.000 -0.000 7.640) 7.640 3.983 ( -0.000 0.000 -13.423) 13.423 4.315 ( -0.000 0.000 -6.554) 6.554 4.708 ( 0.000 -0.000 10.745) 10.745 4.952 ( 0.000 -0.000 3.726) 3.726 5.007 ( 0.000 -0.000 1.451) 1.451 5.342 ( -0.000 0.000 -0.986) 0.986 5.424 ( 0.000 -0.000 5.008) 5.008 5.621 ( 0.000 -0.000 2.669) 2.669 6.045 ( -0.000 0.000 -4.214) 4.214 6.470 ( -0.000 0.000 -12.460) 12.460 7.666 ( 0.000 -0.000 2.604) 2.604 7.816 ( 0.000 -0.000 1.700) 1.700 8.511 ( 0.000 -0.000 23.592) 23.592 9.453 ( -0.000 0.000 -4.204) 4.204 9.693 ( -0.000 0.000 -4.197) 4.197 9.821 ( -0.000 0.000 -4.324) 4.324 ======================= Grid point 155 (70/72) ======================= q-point: (-0.43 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -12.044 0.000 -0.000) 12.044 1.188 ( -15.262 0.000 -0.000) 15.262 1.775 ( 16.957 -0.000 0.000) 16.957 2.024 ( 1.661 -0.000 0.000) 1.661 2.207 ( -0.681 0.000 -0.000) 0.681 2.228 ( -1.528 0.000 -0.000) 1.528 2.398 ( -0.783 0.000 -0.000) 0.783 2.902 ( 2.001 -0.000 0.000) 2.001 3.010 ( 0.260 -0.000 0.000) 0.260 3.027 ( -8.158 0.000 -0.000) 8.158 3.219 ( 4.655 -0.000 0.000) 4.655 3.306 ( 8.835 -0.000 0.000) 8.835 3.333 ( -7.043 0.000 -0.000) 7.043 3.360 ( 2.054 -0.000 0.000) 2.054 3.409 ( 1.707 -0.000 0.000) 1.707 3.487 ( 1.052 -0.000 0.000) 1.052 3.494 ( 2.159 -0.000 0.000) 2.159 3.690 ( -4.088 0.000 -0.000) 4.088 3.865 ( -8.335 0.000 -0.000) 8.335 3.916 ( 3.636 -0.000 0.000) 3.636 4.294 ( -3.614 0.000 -0.000) 3.614 4.412 ( -3.614 0.000 -0.000) 3.614 4.514 ( 4.994 -0.000 0.000) 4.994 4.831 ( 9.808 -0.000 0.000) 9.808 4.879 ( 0.608 -0.000 0.000) 0.608 5.299 ( 4.703 -0.000 0.000) 4.703 5.481 ( -12.200 0.000 -0.000) 12.200 5.594 ( 1.106 -0.000 0.000) 1.106 6.272 ( -10.368 0.000 -0.000) 10.368 6.729 ( -0.335 0.000 -0.000) 0.335 7.594 ( 0.772 -0.000 0.000) 0.772 7.711 ( 3.724 -0.000 0.000) 3.724 7.784 ( -0.567 0.000 -0.000) 0.567 9.562 ( -0.143 0.000 -0.000) 0.143 9.704 ( 7.360 -0.000 0.000) 7.360 9.963 ( -2.465 0.000 -0.000) 2.465 ======================= Grid point 159 (71/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.000 -0.000 14.173) 14.173 1.247 ( 0.000 -0.000 20.927) 20.927 1.835 ( -0.000 0.000 -9.854) 9.854 2.148 ( -0.000 0.000 -1.216) 1.216 2.191 ( -0.000 0.000 -0.537) 0.537 2.200 ( 0.000 -0.000 2.245) 2.245 2.479 ( 0.000 -0.000 13.717) 13.717 2.909 ( -0.000 0.000 -1.294) 1.294 2.937 ( 0.000 -0.000 0.755) 0.755 2.973 ( -0.000 0.000 -5.473) 5.473 3.151 ( -0.000 0.000 -6.979) 6.979 3.183 ( -0.000 0.000 -6.538) 6.538 3.219 ( -0.000 0.000 -4.665) 4.665 3.408 ( -0.000 0.000 -4.727) 4.727 3.493 ( -0.000 0.000 -0.807) 0.807 3.614 ( 0.000 -0.000 9.225) 9.225 3.623 ( 0.000 -0.000 5.133) 5.133 3.689 ( 0.000 -0.000 4.174) 4.174 3.761 ( 0.000 -0.000 3.073) 3.073 3.930 ( -0.000 0.000 -3.236) 3.236 4.180 ( -0.000 0.000 -6.722) 6.722 4.414 ( -0.000 0.000 -0.119) 0.119 4.544 ( 0.000 -0.000 2.218) 2.218 4.901 ( 0.000 -0.000 1.626) 1.626 4.984 ( 0.000 -0.000 0.757) 0.757 5.328 ( 0.000 -0.000 1.675) 1.675 5.371 ( 0.000 -0.000 0.914) 0.914 5.602 ( -0.000 0.000 -0.176) 0.176 6.108 ( -0.000 0.000 -2.260) 2.260 6.658 ( -0.000 0.000 -6.664) 6.664 7.621 ( 0.000 -0.000 1.796) 1.796 7.775 ( 0.000 -0.000 2.055) 2.055 8.035 ( 0.000 -0.000 22.827) 22.827 9.528 ( -0.000 0.000 -3.063) 3.063 9.770 ( -0.000 0.000 -3.329) 3.329 9.891 ( -0.000 0.000 -2.687) 2.687 ======================= Grid point 185 (72/72) ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -0.000 0.000 0.000) 0.000 1.016 ( 0.000 -0.000 0.000) 0.000 1.972 ( 0.000 -0.000 0.000) 0.000 2.177 ( 0.000 -0.000 0.000) 0.000 2.198 ( 0.000 -0.000 -0.000) 0.000 2.211 ( 0.000 -0.000 0.000) 0.000 2.259 ( 0.000 -0.000 -0.000) 0.000 2.926 ( 0.000 -0.000 0.000) 0.000 2.934 ( 0.000 -0.000 0.000) 0.000 3.005 ( 0.000 -0.000 -0.000) 0.000 3.248 ( -0.000 0.000 -0.000) 0.000 3.269 ( 0.000 -0.000 0.000) 0.000 3.322 ( 0.000 -0.000 0.000) 0.000 3.431 ( 0.000 -0.000 -0.000) 0.000 3.499 ( 0.000 -0.000 -0.000) 0.000 3.513 ( 0.000 -0.000 0.000) 0.000 3.518 ( -0.000 0.000 -0.000) 0.000 3.644 ( 0.000 -0.000 0.000) 0.000 3.740 ( 0.000 -0.000 -0.000) 0.000 3.963 ( 0.000 -0.000 0.000) 0.000 4.245 ( 0.000 -0.000 0.000) 0.000 4.369 ( 0.000 -0.000 0.000) 0.000 4.571 ( 0.000 -0.000 0.000) 0.000 4.886 ( 0.000 -0.000 0.000) 0.000 4.977 ( 0.000 -0.000 0.000) 0.000 5.307 ( 0.000 -0.000 0.000) 0.000 5.367 ( 0.000 -0.000 0.000) 0.000 5.607 ( 0.000 -0.000 -0.000) 0.000 6.131 ( 0.000 -0.000 -0.000) 0.000 6.724 ( 0.000 -0.000 -0.000) 0.000 7.603 ( 0.000 -0.000 0.000) 0.000 7.753 ( 0.000 -0.000 0.000) 0.000 7.777 ( 0.000 -0.000 0.000) 0.000 9.559 ( 0.000 -0.000 -0.000) 0.000 9.805 ( 0.000 -0.000 0.000) 0.000 9.918 ( 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 3/12096 10.0 773.638 704.452 1123.066 -0.000 0.000 -0.000 3/12096 20.0 90.972 59.216 126.298 -0.000 0.000 -0.000 3/12096 30.0 32.857 19.216 44.889 -0.000 0.000 -0.000 3/12096 40.0 18.537 10.478 25.473 -0.000 0.000 -0.000 3/12096 50.0 12.743 7.128 17.760 -0.000 0.000 -0.000 3/12096 60.0 9.707 5.409 13.750 -0.000 0.000 -0.000 3/12096 70.0 7.857 4.370 11.312 -0.000 0.000 -0.000 3/12096 80.0 6.616 3.676 9.674 -0.000 0.000 -0.000 3/12096 90.0 5.725 3.179 8.495 -0.000 0.000 -0.000 3/12096 100.0 5.055 2.806 7.600 -0.000 0.000 -0.000 3/12096 110.0 4.532 2.514 6.893 -0.000 0.000 -0.000 3/12096 120.0 4.111 2.280 6.319 -0.000 0.000 -0.000 3/12096 130.0 3.765 2.087 5.840 -0.000 0.000 -0.000 3/12096 140.0 3.474 1.926 5.433 -0.000 0.000 -0.000 3/12096 150.0 3.227 1.789 5.082 -0.000 0.000 -0.000 3/12096 160.0 3.014 1.670 4.776 -0.000 0.000 -0.000 3/12096 170.0 2.828 1.567 4.506 -0.000 0.000 -0.000 3/12096 180.0 2.664 1.476 4.265 -0.000 0.000 -0.000 3/12096 190.0 2.519 1.396 4.050 -0.000 0.000 -0.000 3/12096 200.0 2.389 1.324 3.855 -0.000 0.000 -0.000 3/12096 210.0 2.272 1.259 3.679 -0.000 0.000 -0.000 3/12096 220.0 2.166 1.200 3.518 -0.000 0.000 -0.000 3/12096 230.0 2.070 1.147 3.370 -0.000 0.000 -0.000 3/12096 240.0 1.982 1.098 3.235 -0.000 0.000 -0.000 3/12096 250.0 1.901 1.053 3.110 -0.000 0.000 -0.000 3/12096 260.0 1.827 1.012 2.994 -0.000 0.000 -0.000 3/12096 270.0 1.758 0.974 2.887 -0.000 0.000 -0.000 3/12096 280.0 1.695 0.939 2.787 -0.000 0.000 -0.000 3/12096 290.0 1.636 0.906 2.693 -0.000 0.000 -0.000 3/12096 300.0 1.581 0.876 2.606 -0.000 0.000 -0.000 3/12096 310.0 1.529 0.847 2.524 -0.000 0.000 -0.000 3/12096 320.0 1.481 0.820 2.447 -0.000 0.000 -0.000 3/12096 330.0 1.436 0.795 2.375 -0.000 0.000 -0.000 3/12096 340.0 1.393 0.772 2.307 -0.000 0.000 -0.000 3/12096 350.0 1.353 0.750 2.242 -0.000 0.000 -0.000 3/12096 360.0 1.315 0.729 2.181 -0.000 0.000 -0.000 3/12096 370.0 1.280 0.709 2.123 -0.000 0.000 -0.000 3/12096 380.0 1.246 0.690 2.069 -0.000 0.000 -0.000 3/12096 390.0 1.214 0.672 2.017 -0.000 0.000 -0.000 3/12096 400.0 1.183 0.656 1.967 -0.000 0.000 -0.000 3/12096 410.0 1.154 0.639 1.920 -0.000 0.000 -0.000 3/12096 420.0 1.127 0.624 1.875 -0.000 0.000 -0.000 3/12096 430.0 1.100 0.610 1.832 -0.000 0.000 -0.000 3/12096 440.0 1.075 0.596 1.791 -0.000 0.000 -0.000 3/12096 450.0 1.051 0.582 1.752 -0.000 0.000 -0.000 3/12096 460.0 1.028 0.570 1.714 -0.000 0.000 -0.000 3/12096 470.0 1.006 0.558 1.678 -0.000 0.000 -0.000 3/12096 480.0 0.985 0.546 1.644 -0.000 0.000 -0.000 3/12096 490.0 0.965 0.535 1.611 -0.000 0.000 -0.000 3/12096 500.0 0.946 0.524 1.579 -0.000 0.000 -0.000 3/12096 510.0 0.927 0.514 1.549 -0.000 0.000 -0.000 3/12096 520.0 0.909 0.504 1.519 -0.000 0.000 -0.000 3/12096 530.0 0.892 0.494 1.491 -0.000 0.000 -0.000 3/12096 540.0 0.876 0.485 1.463 -0.000 0.000 -0.000 3/12096 550.0 0.860 0.476 1.437 -0.000 0.000 -0.000 3/12096 560.0 0.844 0.468 1.412 -0.000 0.000 -0.000 3/12096 570.0 0.830 0.460 1.387 -0.000 0.000 -0.000 3/12096 580.0 0.815 0.452 1.364 -0.000 0.000 -0.000 3/12096 590.0 0.801 0.444 1.341 -0.000 0.000 -0.000 3/12096 600.0 0.788 0.437 1.319 -0.000 0.000 -0.000 3/12096 610.0 0.775 0.430 1.297 -0.000 0.000 -0.000 3/12096 620.0 0.763 0.423 1.276 -0.000 0.000 -0.000 3/12096 630.0 0.750 0.416 1.256 -0.000 0.000 -0.000 3/12096 640.0 0.739 0.409 1.237 -0.000 0.000 -0.000 3/12096 650.0 0.727 0.403 1.218 -0.000 0.000 -0.000 3/12096 660.0 0.716 0.397 1.200 -0.000 0.000 -0.000 3/12096 670.0 0.706 0.391 1.182 -0.000 0.000 -0.000 3/12096 680.0 0.695 0.385 1.165 -0.000 0.000 -0.000 3/12096 690.0 0.685 0.380 1.148 -0.000 0.000 -0.000 3/12096 700.0 0.675 0.374 1.132 -0.000 0.000 -0.000 3/12096 710.0 0.666 0.369 1.116 -0.000 0.000 -0.000 3/12096 720.0 0.657 0.364 1.100 -0.000 0.000 -0.000 3/12096 730.0 0.648 0.359 1.085 -0.000 0.000 -0.000 3/12096 740.0 0.639 0.354 1.071 -0.000 0.000 -0.000 3/12096 750.0 0.630 0.349 1.057 -0.000 0.000 -0.000 3/12096 760.0 0.622 0.345 1.043 -0.000 0.000 -0.000 3/12096 770.0 0.614 0.340 1.029 -0.000 0.000 -0.000 3/12096 780.0 0.606 0.336 1.016 -0.000 0.000 -0.000 3/12096 790.0 0.598 0.332 1.004 -0.000 0.000 -0.000 3/12096 800.0 0.591 0.328 0.991 -0.000 0.000 -0.000 3/12096 810.0 0.584 0.324 0.979 -0.000 0.000 -0.000 3/12096 820.0 0.577 0.320 0.967 -0.000 0.000 -0.000 3/12096 830.0 0.570 0.316 0.955 -0.000 0.000 -0.000 3/12096 840.0 0.563 0.312 0.944 -0.000 0.000 -0.000 3/12096 850.0 0.556 0.308 0.933 -0.000 0.000 -0.000 3/12096 860.0 0.550 0.305 0.922 -0.000 0.000 -0.000 3/12096 870.0 0.543 0.301 0.912 -0.000 0.000 -0.000 3/12096 880.0 0.537 0.298 0.901 -0.000 0.000 -0.000 3/12096 890.0 0.531 0.294 0.891 -0.000 0.000 -0.000 3/12096 900.0 0.525 0.291 0.882 -0.000 0.000 -0.000 3/12096 910.0 0.520 0.288 0.872 -0.000 0.000 -0.000 3/12096 920.0 0.514 0.285 0.862 -0.000 0.000 -0.000 3/12096 930.0 0.508 0.282 0.853 -0.000 0.000 -0.000 3/12096 940.0 0.503 0.279 0.844 -0.000 0.000 -0.000 3/12096 950.0 0.498 0.276 0.835 -0.000 0.000 -0.000 3/12096 960.0 0.493 0.273 0.827 -0.000 0.000 -0.000 3/12096 970.0 0.487 0.270 0.818 -0.000 0.000 -0.000 3/12096 980.0 0.482 0.267 0.810 -0.000 0.000 -0.000 3/12096 990.0 0.478 0.265 0.802 -0.000 0.000 -0.000 3/12096 1000.0 0.473 0.262 0.794 -0.000 0.000 -0.000 3/12096 Thermal conductivity related properties were written into "kappa-m11336.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:12:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|