----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:07:19]------------------------- 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 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.202220701698404 0.000000000000000 0.000000000000000 b -3.101110350849202 5.371280687548564 0.000000000000000 c 0.000000000000000 0.000000000000000 4.435016469999999 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.67275806259704 15.999 2 O 0.33333333333333 0.66666666666667 0.32724193740296 15.999 3 O 0.66666666666667 0.33333333333333 0.32724193740296 15.999 4 O 0.66666666666667 0.33333333333333 0.67275806259704 15.999 *5 O 0.00000000000000 0.00000000000000 0.17087326501992 15.999 6 O 0.00000000000000 0.00000000000000 0.82912673498008 15.999 *7 Na 0.29929939093814 0.29929939093814 0.50000000000000 22.990 8 Na 0.00000000000000 0.70070060906186 0.50000000000000 22.990 9 Na 0.70070060906186 0.00000000000000 0.50000000000000 22.990 *10 Na 0.63344092478991 0.63344092478991 0.00000000000000 22.990 11 Na 0.00000000000000 0.36655907521009 0.00000000000000 22.990 12 Na 0.36655907521009 0.00000000000000 0.00000000000000 22.990 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.202220701698404 0.000000000000000 0.000000000000000 b -3.101110350849202 5.371280687548564 0.000000000000000 c 0.000000000000000 0.000000000000000 4.435016469999999 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.67275806259704 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.32724193740296 15.999 > 2 3 O 0.66666666666667 0.33333333333333 0.32724193740296 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.67275806259704 15.999 > 4 *5 O 0.00000000000000 0.00000000000000 0.17087326501992 15.999 > 5 6 O 0.00000000000000 0.00000000000000 0.82912673498008 15.999 > 6 *7 Na 0.29929939093814 0.29929939093814 0.50000000000000 22.990 > 7 8 Na 0.00000000000000 0.70070060906186 0.50000000000000 22.990 > 8 9 Na 0.70070060906186 0.00000000000000 0.50000000000000 22.990 > 9 *10 Na 0.63344092478991 0.63344092478991 0.00000000000000 22.990 > 10 11 Na 0.00000000000000 0.36655907521009 0.00000000000000 22.990 > 11 12 Na 0.36655907521009 0.00000000000000 0.00000000000000 22.990 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.404441403396808 0.000000000000000 0.000000000000000 b -6.202220701698404 10.742561375097129 0.000000000000000 c 0.000000000000000 0.000000000000000 13.305049409999997 Atomic positions (fractional): *1 O 0.16666666666667 0.33333333333333 0.22425268753235 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.22425268753235 15.999 > 1 3 O 0.16666666666667 0.83333333333333 0.22425268753235 15.999 > 1 4 O 0.66666666666667 0.83333333333333 0.22425268753235 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.55758602086568 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.55758602086568 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.55758602086568 15.999 > 1 8 O 0.66666666666667 0.83333333333333 0.55758602086568 15.999 > 1 9 O 0.16666666666667 0.33333333333333 0.89091935419901 15.999 > 1 10 O 0.66666666666667 0.33333333333333 0.89091935419901 15.999 > 1 11 O 0.16666666666667 0.83333333333333 0.89091935419901 15.999 > 1 12 O 0.66666666666667 0.83333333333333 0.89091935419901 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.10908064580099 15.999 > 2 14 O 0.66666666666667 0.33333333333333 0.10908064580099 15.999 > 2 15 O 0.16666666666667 0.83333333333333 0.10908064580099 15.999 > 2 16 O 0.66666666666667 0.83333333333333 0.10908064580099 15.999 > 2 17 O 0.16666666666667 0.33333333333333 0.44241397913432 15.999 > 2 18 O 0.66666666666667 0.33333333333333 0.44241397913432 15.999 > 2 19 O 0.16666666666667 0.83333333333333 0.44241397913432 15.999 > 2 20 O 0.66666666666667 0.83333333333333 0.44241397913432 15.999 > 2 21 O 0.16666666666667 0.33333333333333 0.77574731246765 15.999 > 2 22 O 0.66666666666667 0.33333333333333 0.77574731246765 15.999 > 2 23 O 0.16666666666667 0.83333333333333 0.77574731246765 15.999 > 2 24 O 0.66666666666667 0.83333333333333 0.77574731246765 15.999 > 2 25 O 0.33333333333333 0.16666666666667 0.10908064580099 15.999 > 3 26 O 0.83333333333333 0.16666666666667 0.10908064580099 15.999 > 3 27 O 0.33333333333333 0.66666666666667 0.10908064580099 15.999 > 3 28 O 0.83333333333333 0.66666666666667 0.10908064580099 15.999 > 3 29 O 0.33333333333333 0.16666666666667 0.44241397913432 15.999 > 3 30 O 0.83333333333333 0.16666666666667 0.44241397913432 15.999 > 3 31 O 0.33333333333333 0.66666666666667 0.44241397913432 15.999 > 3 32 O 0.83333333333333 0.66666666666667 0.44241397913432 15.999 > 3 33 O 0.33333333333333 0.16666666666667 0.77574731246765 15.999 > 3 34 O 0.83333333333333 0.16666666666667 0.77574731246765 15.999 > 3 35 O 0.33333333333333 0.66666666666667 0.77574731246765 15.999 > 3 36 O 0.83333333333333 0.66666666666667 0.77574731246765 15.999 > 3 37 O 0.33333333333333 0.16666666666667 0.22425268753235 15.999 > 4 38 O 0.83333333333333 0.16666666666667 0.22425268753235 15.999 > 4 39 O 0.33333333333333 0.66666666666667 0.22425268753235 15.999 > 4 40 O 0.83333333333333 0.66666666666667 0.22425268753235 15.999 > 4 41 O 0.33333333333333 0.16666666666667 0.55758602086568 15.999 > 4 42 O 0.83333333333333 0.16666666666667 0.55758602086568 15.999 > 4 43 O 0.33333333333333 0.66666666666667 0.55758602086568 15.999 > 4 44 O 0.83333333333333 0.66666666666667 0.55758602086568 15.999 > 4 45 O 0.33333333333333 0.16666666666667 0.89091935419901 15.999 > 4 46 O 0.83333333333333 0.16666666666667 0.89091935419901 15.999 > 4 47 O 0.33333333333333 0.66666666666667 0.89091935419901 15.999 > 4 48 O 0.83333333333333 0.66666666666667 0.89091935419901 15.999 > 4 *49 O 0.00000000000000 0.00000000000000 0.05695775500664 15.999 > 5 50 O 0.50000000000000 0.00000000000000 0.05695775500664 15.999 > 5 51 O 0.00000000000000 0.50000000000000 0.05695775500664 15.999 > 5 52 O 0.50000000000000 0.50000000000000 0.05695775500664 15.999 > 5 53 O 0.00000000000000 0.00000000000000 0.39029108833997 15.999 > 5 54 O 0.50000000000000 0.00000000000000 0.39029108833997 15.999 > 5 55 O 0.00000000000000 0.50000000000000 0.39029108833997 15.999 > 5 56 O 0.50000000000000 0.50000000000000 0.39029108833997 15.999 > 5 57 O 0.00000000000000 0.00000000000000 0.72362442167331 15.999 > 5 58 O 0.50000000000000 0.00000000000000 0.72362442167331 15.999 > 5 59 O 0.00000000000000 0.50000000000000 0.72362442167331 15.999 > 5 60 O 0.50000000000000 0.50000000000000 0.72362442167331 15.999 > 5 61 O 0.00000000000000 0.00000000000000 0.27637557832669 15.999 > 6 62 O 0.50000000000000 0.00000000000000 0.27637557832669 15.999 > 6 63 O 0.00000000000000 0.50000000000000 0.27637557832669 15.999 > 6 64 O 0.50000000000000 0.50000000000000 0.27637557832669 15.999 > 6 65 O 0.00000000000000 0.00000000000000 0.60970891166003 15.999 > 6 66 O 0.50000000000000 0.00000000000000 0.60970891166003 15.999 > 6 67 O 0.00000000000000 0.50000000000000 0.60970891166003 15.999 > 6 68 O 0.50000000000000 0.50000000000000 0.60970891166003 15.999 > 6 69 O 0.00000000000000 0.00000000000000 0.94304224499336 15.999 > 6 70 O 0.50000000000000 0.00000000000000 0.94304224499336 15.999 > 6 71 O 0.00000000000000 0.50000000000000 0.94304224499336 15.999 > 6 72 O 0.50000000000000 0.50000000000000 0.94304224499336 15.999 > 6 *73 Na 0.14964969546907 0.14964969546907 0.16666666666667 22.990 > 7 74 Na 0.64964969546907 0.14964969546907 0.16666666666667 22.990 > 7 75 Na 0.14964969546907 0.64964969546907 0.16666666666667 22.990 > 7 76 Na 0.64964969546907 0.64964969546907 0.16666666666667 22.990 > 7 77 Na 0.14964969546907 0.14964969546907 0.50000000000000 22.990 > 7 78 Na 0.64964969546907 0.14964969546907 0.50000000000000 22.990 > 7 79 Na 0.14964969546907 0.64964969546907 0.50000000000000 22.990 > 7 80 Na 0.64964969546907 0.64964969546907 0.50000000000000 22.990 > 7 81 Na 0.14964969546907 0.14964969546907 0.83333333333333 22.990 > 7 82 Na 0.64964969546907 0.14964969546907 0.83333333333333 22.990 > 7 83 Na 0.14964969546907 0.64964969546907 0.83333333333333 22.990 > 7 84 Na 0.64964969546907 0.64964969546907 0.83333333333333 22.990 > 7 85 Na 0.00000000000000 0.35035030453093 0.16666666666667 22.990 > 8 86 Na 0.50000000000000 0.35035030453093 0.16666666666667 22.990 > 8 87 Na 0.00000000000000 0.85035030453093 0.16666666666667 22.990 > 8 88 Na 0.50000000000000 0.85035030453093 0.16666666666667 22.990 > 8 89 Na 0.00000000000000 0.35035030453093 0.50000000000000 22.990 > 8 90 Na 0.50000000000000 0.35035030453093 0.50000000000000 22.990 > 8 91 Na 0.00000000000000 0.85035030453093 0.50000000000000 22.990 > 8 92 Na 0.50000000000000 0.85035030453093 0.50000000000000 22.990 > 8 93 Na 0.00000000000000 0.35035030453093 0.83333333333333 22.990 > 8 94 Na 0.50000000000000 0.35035030453093 0.83333333333333 22.990 > 8 95 Na 0.00000000000000 0.85035030453093 0.83333333333333 22.990 > 8 96 Na 0.50000000000000 0.85035030453093 0.83333333333333 22.990 > 8 97 Na 0.35035030453093 0.00000000000000 0.16666666666667 22.990 > 9 98 Na 0.85035030453093 0.00000000000000 0.16666666666667 22.990 > 9 99 Na 0.35035030453093 0.50000000000000 0.16666666666667 22.990 > 9 100 Na 0.85035030453093 0.50000000000000 0.16666666666667 22.990 > 9 101 Na 0.35035030453093 0.00000000000000 0.50000000000000 22.990 > 9 102 Na 0.85035030453093 0.00000000000000 0.50000000000000 22.990 > 9 103 Na 0.35035030453093 0.50000000000000 0.50000000000000 22.990 > 9 104 Na 0.85035030453093 0.50000000000000 0.50000000000000 22.990 > 9 105 Na 0.35035030453093 0.00000000000000 0.83333333333333 22.990 > 9 106 Na 0.85035030453093 0.00000000000000 0.83333333333333 22.990 > 9 107 Na 0.35035030453093 0.50000000000000 0.83333333333333 22.990 > 9 108 Na 0.85035030453093 0.50000000000000 0.83333333333333 22.990 > 9 *109 Na 0.31672046239495 0.31672046239495 0.00000000000000 22.990 > 10 110 Na 0.81672046239495 0.31672046239495 0.00000000000000 22.990 > 10 111 Na 0.31672046239495 0.81672046239495 0.00000000000000 22.990 > 10 112 Na 0.81672046239495 0.81672046239495 0.00000000000000 22.990 > 10 113 Na 0.31672046239495 0.31672046239495 0.33333333333333 22.990 > 10 114 Na 0.81672046239495 0.31672046239495 0.33333333333333 22.990 > 10 115 Na 0.31672046239495 0.81672046239495 0.33333333333333 22.990 > 10 116 Na 0.81672046239495 0.81672046239495 0.33333333333333 22.990 > 10 117 Na 0.31672046239495 0.31672046239495 0.66666666666667 22.990 > 10 118 Na 0.81672046239495 0.31672046239495 0.66666666666667 22.990 > 10 119 Na 0.31672046239495 0.81672046239495 0.66666666666667 22.990 > 10 120 Na 0.81672046239495 0.81672046239495 0.66666666666667 22.990 > 10 121 Na 0.00000000000000 0.18327953760505 0.00000000000000 22.990 > 11 122 Na 0.50000000000000 0.18327953760505 0.00000000000000 22.990 > 11 123 Na 0.00000000000000 0.68327953760505 0.00000000000000 22.990 > 11 124 Na 0.50000000000000 0.68327953760505 0.00000000000000 22.990 > 11 125 Na 0.00000000000000 0.18327953760505 0.33333333333333 22.990 > 11 126 Na 0.50000000000000 0.18327953760505 0.33333333333333 22.990 > 11 127 Na 0.00000000000000 0.68327953760505 0.33333333333333 22.990 > 11 128 Na 0.50000000000000 0.68327953760505 0.33333333333333 22.990 > 11 129 Na 0.00000000000000 0.18327953760505 0.66666666666667 22.990 > 11 130 Na 0.50000000000000 0.18327953760505 0.66666666666667 22.990 > 11 131 Na 0.00000000000000 0.68327953760505 0.66666666666667 22.990 > 11 132 Na 0.50000000000000 0.68327953760505 0.66666666666667 22.990 > 11 133 Na 0.18327953760505 0.00000000000000 0.00000000000000 22.990 > 12 134 Na 0.68327953760505 0.00000000000000 0.00000000000000 22.990 > 12 135 Na 0.18327953760505 0.50000000000000 0.00000000000000 22.990 > 12 136 Na 0.68327953760505 0.50000000000000 0.00000000000000 22.990 > 12 137 Na 0.18327953760505 0.00000000000000 0.33333333333333 22.990 > 12 138 Na 0.68327953760505 0.00000000000000 0.33333333333333 22.990 > 12 139 Na 0.18327953760505 0.50000000000000 0.33333333333333 22.990 > 12 140 Na 0.68327953760505 0.50000000000000 0.33333333333333 22.990 > 12 141 Na 0.18327953760505 0.00000000000000 0.66666666666667 22.990 > 12 142 Na 0.68327953760505 0.00000000000000 0.66666666666667 22.990 > 12 143 Na 0.18327953760505 0.50000000000000 0.66666666666667 22.990 > 12 144 Na 0.68327953760505 0.50000000000000 0.66666666666667 22.990 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3629060 -0.0000000 0.0000000 0.0000000 2.3629060 0.0000000 0.0000000 0.0000000 2.7907108 -------------------------- Born effective charges -------------------------- 1 O -0.9859785 0.0035847 0.0000000 -0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 2 O -0.9859785 0.0035847 0.0000000 -0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 3 O -0.9859785 -0.0035847 0.0000000 0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 4 O -0.9859785 -0.0035847 0.0000000 0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 5 O -1.0012679 -0.0000000 0.0000000 -0.0000000 -1.0012679 0.0000000 0.0000000 0.0000000 -0.9809224 6 O -1.0012679 -0.0000000 0.0000000 -0.0000000 -1.0012679 0.0000000 0.0000000 0.0000000 -0.9809224 7 Na 0.9801481 0.0004826 0.0000000 0.0004826 0.9807053 0.0000000 0.0000000 0.0000000 0.8996984 8 Na 0.9801481 -0.0004826 0.0000000 -0.0004826 0.9807053 0.0000000 0.0000000 0.0000000 0.8996984 9 Na 0.9809840 -0.0000000 0.0000000 -0.0000000 0.9798694 0.0000000 0.0000000 0.0000000 0.8996984 10 Na 1.0000220 0.0029467 0.0000000 0.0029467 1.0034246 0.0000000 0.0000000 0.0000000 1.0701366 11 Na 1.0000220 -0.0029467 0.0000000 -0.0029467 1.0034246 0.0000000 0.0000000 0.0000000 1.0701366 12 Na 1.0051259 -0.0000000 0.0000000 -0.0000000 0.9983206 0.0000000 0.0000000 0.0000000 1.0701366 ---------------------------------------------------------------------------- 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: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 727 Number of blocks in projector: 410 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 9 --- Eigsh_solver_block: 1 / 9 --- Block_size: 359 Use standard eigh solver. --- Eigsh_solver_block: 2 / 9 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 3 / 9 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 4 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 9 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (727, 716), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (122, 118), data: True |-- (240, 240), data: True |-- (359, 352), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.022 Solver_block: 100 / 160 - Time: 0.806 Solver_block: 160 / 160 - Time: 0.517 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.352 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 727 Number of blocks in projector: 410 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 9 --- Eigsh_solver_block: 1 / 9 --- Block_size: 359 Use standard eigh solver. --- Eigsh_solver_block: 2 / 9 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 3 / 9 --- Block_size: 122 Use standard eigh solver. --- Eigsh_solver_block: 4 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 9 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 9 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (727, 716), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (122, 118), data: True |-- (240, 240), data: True |-- (359, 352), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:07:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:07:30]------------------------- 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 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.202220701698404 0.000000000000000 0.000000000000000 b -3.101110350849202 5.371280687548564 0.000000000000000 c 0.000000000000000 0.000000000000000 4.435016469999999 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.67275806259704 15.999 2 O 0.33333333333333 0.66666666666667 0.32724193740296 15.999 3 O 0.66666666666667 0.33333333333333 0.32724193740296 15.999 4 O 0.66666666666667 0.33333333333333 0.67275806259704 15.999 5 O 0.00000000000000 0.00000000000000 0.17087326501992 15.999 6 O 0.00000000000000 0.00000000000000 0.82912673498008 15.999 7 Na 0.29929939093814 0.29929939093814 0.50000000000000 22.990 8 Na 0.00000000000000 0.70070060906186 0.50000000000000 22.990 9 Na 0.70070060906186 0.00000000000000 0.50000000000000 22.990 10 Na 0.63344092478991 0.63344092478991 0.00000000000000 22.990 11 Na 0.00000000000000 0.36655907521009 0.00000000000000 22.990 12 Na 0.36655907521009 0.00000000000000 0.00000000000000 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.404441403396808 0.000000000000000 0.000000000000000 b -6.202220701698404 10.742561375097129 0.000000000000000 c 0.000000000000000 0.000000000000000 13.305049409999997 Atomic positions (fractional): 1 O 0.16666666666667 0.33333333333333 0.22425268753235 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.22425268753235 15.999 > 1 3 O 0.16666666666667 0.83333333333333 0.22425268753235 15.999 > 1 4 O 0.66666666666667 0.83333333333333 0.22425268753235 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.55758602086568 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.55758602086568 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.55758602086568 15.999 > 1 8 O 0.66666666666667 0.83333333333333 0.55758602086568 15.999 > 1 9 O 0.16666666666667 0.33333333333333 0.89091935419901 15.999 > 1 10 O 0.66666666666667 0.33333333333333 0.89091935419901 15.999 > 1 11 O 0.16666666666667 0.83333333333333 0.89091935419901 15.999 > 1 12 O 0.66666666666667 0.83333333333333 0.89091935419901 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.10908064580099 15.999 > 13 14 O 0.66666666666667 0.33333333333333 0.10908064580099 15.999 > 13 15 O 0.16666666666667 0.83333333333333 0.10908064580099 15.999 > 13 16 O 0.66666666666667 0.83333333333333 0.10908064580099 15.999 > 13 17 O 0.16666666666667 0.33333333333333 0.44241397913432 15.999 > 13 18 O 0.66666666666667 0.33333333333333 0.44241397913432 15.999 > 13 19 O 0.16666666666667 0.83333333333333 0.44241397913432 15.999 > 13 20 O 0.66666666666667 0.83333333333333 0.44241397913432 15.999 > 13 21 O 0.16666666666667 0.33333333333333 0.77574731246765 15.999 > 13 22 O 0.66666666666667 0.33333333333333 0.77574731246765 15.999 > 13 23 O 0.16666666666667 0.83333333333333 0.77574731246765 15.999 > 13 24 O 0.66666666666667 0.83333333333333 0.77574731246765 15.999 > 13 25 O 0.33333333333333 0.16666666666667 0.10908064580099 15.999 > 25 26 O 0.83333333333333 0.16666666666667 0.10908064580099 15.999 > 25 27 O 0.33333333333333 0.66666666666667 0.10908064580099 15.999 > 25 28 O 0.83333333333333 0.66666666666667 0.10908064580099 15.999 > 25 29 O 0.33333333333333 0.16666666666667 0.44241397913432 15.999 > 25 30 O 0.83333333333333 0.16666666666667 0.44241397913432 15.999 > 25 31 O 0.33333333333333 0.66666666666667 0.44241397913432 15.999 > 25 32 O 0.83333333333333 0.66666666666667 0.44241397913432 15.999 > 25 33 O 0.33333333333333 0.16666666666667 0.77574731246765 15.999 > 25 34 O 0.83333333333333 0.16666666666667 0.77574731246765 15.999 > 25 35 O 0.33333333333333 0.66666666666667 0.77574731246765 15.999 > 25 36 O 0.83333333333333 0.66666666666667 0.77574731246765 15.999 > 25 37 O 0.33333333333333 0.16666666666667 0.22425268753235 15.999 > 37 38 O 0.83333333333333 0.16666666666667 0.22425268753235 15.999 > 37 39 O 0.33333333333333 0.66666666666667 0.22425268753235 15.999 > 37 40 O 0.83333333333333 0.66666666666667 0.22425268753235 15.999 > 37 41 O 0.33333333333333 0.16666666666667 0.55758602086568 15.999 > 37 42 O 0.83333333333333 0.16666666666667 0.55758602086568 15.999 > 37 43 O 0.33333333333333 0.66666666666667 0.55758602086568 15.999 > 37 44 O 0.83333333333333 0.66666666666667 0.55758602086568 15.999 > 37 45 O 0.33333333333333 0.16666666666667 0.89091935419901 15.999 > 37 46 O 0.83333333333333 0.16666666666667 0.89091935419901 15.999 > 37 47 O 0.33333333333333 0.66666666666667 0.89091935419901 15.999 > 37 48 O 0.83333333333333 0.66666666666667 0.89091935419901 15.999 > 37 49 O 0.00000000000000 0.00000000000000 0.05695775500664 15.999 > 49 50 O 0.50000000000000 0.00000000000000 0.05695775500664 15.999 > 49 51 O 0.00000000000000 0.50000000000000 0.05695775500664 15.999 > 49 52 O 0.50000000000000 0.50000000000000 0.05695775500664 15.999 > 49 53 O 0.00000000000000 0.00000000000000 0.39029108833997 15.999 > 49 54 O 0.50000000000000 0.00000000000000 0.39029108833997 15.999 > 49 55 O 0.00000000000000 0.50000000000000 0.39029108833997 15.999 > 49 56 O 0.50000000000000 0.50000000000000 0.39029108833997 15.999 > 49 57 O 0.00000000000000 0.00000000000000 0.72362442167331 15.999 > 49 58 O 0.50000000000000 0.00000000000000 0.72362442167331 15.999 > 49 59 O 0.00000000000000 0.50000000000000 0.72362442167331 15.999 > 49 60 O 0.50000000000000 0.50000000000000 0.72362442167331 15.999 > 49 61 O 0.00000000000000 0.00000000000000 0.27637557832669 15.999 > 61 62 O 0.50000000000000 0.00000000000000 0.27637557832669 15.999 > 61 63 O 0.00000000000000 0.50000000000000 0.27637557832669 15.999 > 61 64 O 0.50000000000000 0.50000000000000 0.27637557832669 15.999 > 61 65 O 0.00000000000000 0.00000000000000 0.60970891166003 15.999 > 61 66 O 0.50000000000000 0.00000000000000 0.60970891166003 15.999 > 61 67 O 0.00000000000000 0.50000000000000 0.60970891166003 15.999 > 61 68 O 0.50000000000000 0.50000000000000 0.60970891166003 15.999 > 61 69 O 0.00000000000000 0.00000000000000 0.94304224499336 15.999 > 61 70 O 0.50000000000000 0.00000000000000 0.94304224499336 15.999 > 61 71 O 0.00000000000000 0.50000000000000 0.94304224499336 15.999 > 61 72 O 0.50000000000000 0.50000000000000 0.94304224499336 15.999 > 61 73 Na 0.14964969546907 0.14964969546907 0.16666666666667 22.990 > 73 74 Na 0.64964969546907 0.14964969546907 0.16666666666667 22.990 > 73 75 Na 0.14964969546907 0.64964969546907 0.16666666666667 22.990 > 73 76 Na 0.64964969546907 0.64964969546907 0.16666666666667 22.990 > 73 77 Na 0.14964969546907 0.14964969546907 0.50000000000000 22.990 > 73 78 Na 0.64964969546907 0.14964969546907 0.50000000000000 22.990 > 73 79 Na 0.14964969546907 0.64964969546907 0.50000000000000 22.990 > 73 80 Na 0.64964969546907 0.64964969546907 0.50000000000000 22.990 > 73 81 Na 0.14964969546907 0.14964969546907 0.83333333333333 22.990 > 73 82 Na 0.64964969546907 0.14964969546907 0.83333333333333 22.990 > 73 83 Na 0.14964969546907 0.64964969546907 0.83333333333333 22.990 > 73 84 Na 0.64964969546907 0.64964969546907 0.83333333333333 22.990 > 73 85 Na 0.00000000000000 0.35035030453093 0.16666666666667 22.990 > 85 86 Na 0.50000000000000 0.35035030453093 0.16666666666667 22.990 > 85 87 Na 0.00000000000000 0.85035030453093 0.16666666666667 22.990 > 85 88 Na 0.50000000000000 0.85035030453093 0.16666666666667 22.990 > 85 89 Na 0.00000000000000 0.35035030453093 0.50000000000000 22.990 > 85 90 Na 0.50000000000000 0.35035030453093 0.50000000000000 22.990 > 85 91 Na 0.00000000000000 0.85035030453093 0.50000000000000 22.990 > 85 92 Na 0.50000000000000 0.85035030453093 0.50000000000000 22.990 > 85 93 Na 0.00000000000000 0.35035030453093 0.83333333333333 22.990 > 85 94 Na 0.50000000000000 0.35035030453093 0.83333333333333 22.990 > 85 95 Na 0.00000000000000 0.85035030453093 0.83333333333333 22.990 > 85 96 Na 0.50000000000000 0.85035030453093 0.83333333333333 22.990 > 85 97 Na 0.35035030453093 0.00000000000000 0.16666666666667 22.990 > 97 98 Na 0.85035030453093 0.00000000000000 0.16666666666667 22.990 > 97 99 Na 0.35035030453093 0.50000000000000 0.16666666666667 22.990 > 97 100 Na 0.85035030453093 0.50000000000000 0.16666666666667 22.990 > 97 101 Na 0.35035030453093 0.00000000000000 0.50000000000000 22.990 > 97 102 Na 0.85035030453093 0.00000000000000 0.50000000000000 22.990 > 97 103 Na 0.35035030453093 0.50000000000000 0.50000000000000 22.990 > 97 104 Na 0.85035030453093 0.50000000000000 0.50000000000000 22.990 > 97 105 Na 0.35035030453093 0.00000000000000 0.83333333333333 22.990 > 97 106 Na 0.85035030453093 0.00000000000000 0.83333333333333 22.990 > 97 107 Na 0.35035030453093 0.50000000000000 0.83333333333333 22.990 > 97 108 Na 0.85035030453093 0.50000000000000 0.83333333333333 22.990 > 97 109 Na 0.31672046239495 0.31672046239495 0.00000000000000 22.990 > 109 110 Na 0.81672046239495 0.31672046239495 0.00000000000000 22.990 > 109 111 Na 0.31672046239495 0.81672046239495 0.00000000000000 22.990 > 109 112 Na 0.81672046239495 0.81672046239495 0.00000000000000 22.990 > 109 113 Na 0.31672046239495 0.31672046239495 0.33333333333333 22.990 > 109 114 Na 0.81672046239495 0.31672046239495 0.33333333333333 22.990 > 109 115 Na 0.31672046239495 0.81672046239495 0.33333333333333 22.990 > 109 116 Na 0.81672046239495 0.81672046239495 0.33333333333333 22.990 > 109 117 Na 0.31672046239495 0.31672046239495 0.66666666666667 22.990 > 109 118 Na 0.81672046239495 0.31672046239495 0.66666666666667 22.990 > 109 119 Na 0.31672046239495 0.81672046239495 0.66666666666667 22.990 > 109 120 Na 0.81672046239495 0.81672046239495 0.66666666666667 22.990 > 109 121 Na 0.00000000000000 0.18327953760505 0.00000000000000 22.990 > 121 122 Na 0.50000000000000 0.18327953760505 0.00000000000000 22.990 > 121 123 Na 0.00000000000000 0.68327953760505 0.00000000000000 22.990 > 121 124 Na 0.50000000000000 0.68327953760505 0.00000000000000 22.990 > 121 125 Na 0.00000000000000 0.18327953760505 0.33333333333333 22.990 > 121 126 Na 0.50000000000000 0.18327953760505 0.33333333333333 22.990 > 121 127 Na 0.00000000000000 0.68327953760505 0.33333333333333 22.990 > 121 128 Na 0.50000000000000 0.68327953760505 0.33333333333333 22.990 > 121 129 Na 0.00000000000000 0.18327953760505 0.66666666666667 22.990 > 121 130 Na 0.50000000000000 0.18327953760505 0.66666666666667 22.990 > 121 131 Na 0.00000000000000 0.68327953760505 0.66666666666667 22.990 > 121 132 Na 0.50000000000000 0.68327953760505 0.66666666666667 22.990 > 121 133 Na 0.18327953760505 0.00000000000000 0.00000000000000 22.990 > 133 134 Na 0.68327953760505 0.00000000000000 0.00000000000000 22.990 > 133 135 Na 0.18327953760505 0.50000000000000 0.00000000000000 22.990 > 133 136 Na 0.68327953760505 0.50000000000000 0.00000000000000 22.990 > 133 137 Na 0.18327953760505 0.00000000000000 0.33333333333333 22.990 > 133 138 Na 0.68327953760505 0.00000000000000 0.33333333333333 22.990 > 133 139 Na 0.18327953760505 0.50000000000000 0.33333333333333 22.990 > 133 140 Na 0.68327953760505 0.50000000000000 0.33333333333333 22.990 > 133 141 Na 0.18327953760505 0.00000000000000 0.66666666666667 22.990 > 133 142 Na 0.68327953760505 0.00000000000000 0.66666666666667 22.990 > 133 143 Na 0.18327953760505 0.50000000000000 0.66666666666667 22.990 > 133 144 Na 0.68327953760505 0.50000000000000 0.66666666666667 22.990 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3629060 -0.0000000 0.0000000 0.0000000 2.3629060 0.0000000 0.0000000 0.0000000 2.7907108 -------------------------- Born effective charges -------------------------- 1 O -0.9859785 0.0035847 0.0000000 -0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 2 O -0.9859785 0.0035847 0.0000000 -0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 3 O -0.9859785 -0.0035847 0.0000000 0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 4 O -0.9859785 -0.0035847 0.0000000 0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 5 O -1.0012679 -0.0000000 0.0000000 -0.0000000 -1.0012679 0.0000000 0.0000000 0.0000000 -0.9809224 6 O -1.0012679 -0.0000000 0.0000000 -0.0000000 -1.0012679 0.0000000 0.0000000 0.0000000 -0.9809224 7 Na 0.9801481 0.0004826 0.0000000 0.0004826 0.9807053 0.0000000 0.0000000 0.0000000 0.8996984 8 Na 0.9801481 -0.0004826 0.0000000 -0.0004826 0.9807053 0.0000000 0.0000000 0.0000000 0.8996984 9 Na 0.9809840 -0.0000000 0.0000000 -0.0000000 0.9798694 0.0000000 0.0000000 0.0000000 0.8996984 10 Na 1.0000220 0.0029467 0.0000000 0.0029467 1.0034246 0.0000000 0.0000000 0.0000000 1.0701366 11 Na 1.0000220 -0.0029467 0.0000000 -0.0029467 1.0034246 0.0000000 0.0000000 0.0000000 1.0701366 12 Na 1.0051259 -0.0000000 0.0000000 -0.0000000 0.9983206 0.0000000 0.0000000 0.0000000 1.0701366 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (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 19:07:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:07:42]------------------------- 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 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.202220701698404 0.000000000000000 0.000000000000000 b -3.101110350849202 5.371280687548564 0.000000000000000 c 0.000000000000000 0.000000000000000 4.435016469999999 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.67275806259704 15.999 2 O 0.33333333333333 0.66666666666667 0.32724193740296 15.999 3 O 0.66666666666667 0.33333333333333 0.32724193740296 15.999 4 O 0.66666666666667 0.33333333333333 0.67275806259704 15.999 5 O 0.00000000000000 0.00000000000000 0.17087326501992 15.999 6 O 0.00000000000000 0.00000000000000 0.82912673498008 15.999 7 Na 0.29929939093814 0.29929939093814 0.50000000000000 22.990 8 Na 0.00000000000000 0.70070060906186 0.50000000000000 22.990 9 Na 0.70070060906186 0.00000000000000 0.50000000000000 22.990 10 Na 0.63344092478991 0.63344092478991 0.00000000000000 22.990 11 Na 0.00000000000000 0.36655907521009 0.00000000000000 22.990 12 Na 0.36655907521009 0.00000000000000 0.00000000000000 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.404441403396808 0.000000000000000 0.000000000000000 b -6.202220701698404 10.742561375097129 0.000000000000000 c 0.000000000000000 0.000000000000000 13.305049409999997 Atomic positions (fractional): 1 O 0.16666666666667 0.33333333333333 0.22425268753235 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.22425268753235 15.999 > 1 3 O 0.16666666666667 0.83333333333333 0.22425268753235 15.999 > 1 4 O 0.66666666666667 0.83333333333333 0.22425268753235 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.55758602086568 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.55758602086568 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.55758602086568 15.999 > 1 8 O 0.66666666666667 0.83333333333333 0.55758602086568 15.999 > 1 9 O 0.16666666666667 0.33333333333333 0.89091935419901 15.999 > 1 10 O 0.66666666666667 0.33333333333333 0.89091935419901 15.999 > 1 11 O 0.16666666666667 0.83333333333333 0.89091935419901 15.999 > 1 12 O 0.66666666666667 0.83333333333333 0.89091935419901 15.999 > 1 13 O 0.16666666666667 0.33333333333333 0.10908064580099 15.999 > 13 14 O 0.66666666666667 0.33333333333333 0.10908064580099 15.999 > 13 15 O 0.16666666666667 0.83333333333333 0.10908064580099 15.999 > 13 16 O 0.66666666666667 0.83333333333333 0.10908064580099 15.999 > 13 17 O 0.16666666666667 0.33333333333333 0.44241397913432 15.999 > 13 18 O 0.66666666666667 0.33333333333333 0.44241397913432 15.999 > 13 19 O 0.16666666666667 0.83333333333333 0.44241397913432 15.999 > 13 20 O 0.66666666666667 0.83333333333333 0.44241397913432 15.999 > 13 21 O 0.16666666666667 0.33333333333333 0.77574731246765 15.999 > 13 22 O 0.66666666666667 0.33333333333333 0.77574731246765 15.999 > 13 23 O 0.16666666666667 0.83333333333333 0.77574731246765 15.999 > 13 24 O 0.66666666666667 0.83333333333333 0.77574731246765 15.999 > 13 25 O 0.33333333333333 0.16666666666667 0.10908064580099 15.999 > 25 26 O 0.83333333333333 0.16666666666667 0.10908064580099 15.999 > 25 27 O 0.33333333333333 0.66666666666667 0.10908064580099 15.999 > 25 28 O 0.83333333333333 0.66666666666667 0.10908064580099 15.999 > 25 29 O 0.33333333333333 0.16666666666667 0.44241397913432 15.999 > 25 30 O 0.83333333333333 0.16666666666667 0.44241397913432 15.999 > 25 31 O 0.33333333333333 0.66666666666667 0.44241397913432 15.999 > 25 32 O 0.83333333333333 0.66666666666667 0.44241397913432 15.999 > 25 33 O 0.33333333333333 0.16666666666667 0.77574731246765 15.999 > 25 34 O 0.83333333333333 0.16666666666667 0.77574731246765 15.999 > 25 35 O 0.33333333333333 0.66666666666667 0.77574731246765 15.999 > 25 36 O 0.83333333333333 0.66666666666667 0.77574731246765 15.999 > 25 37 O 0.33333333333333 0.16666666666667 0.22425268753235 15.999 > 37 38 O 0.83333333333333 0.16666666666667 0.22425268753235 15.999 > 37 39 O 0.33333333333333 0.66666666666667 0.22425268753235 15.999 > 37 40 O 0.83333333333333 0.66666666666667 0.22425268753235 15.999 > 37 41 O 0.33333333333333 0.16666666666667 0.55758602086568 15.999 > 37 42 O 0.83333333333333 0.16666666666667 0.55758602086568 15.999 > 37 43 O 0.33333333333333 0.66666666666667 0.55758602086568 15.999 > 37 44 O 0.83333333333333 0.66666666666667 0.55758602086568 15.999 > 37 45 O 0.33333333333333 0.16666666666667 0.89091935419901 15.999 > 37 46 O 0.83333333333333 0.16666666666667 0.89091935419901 15.999 > 37 47 O 0.33333333333333 0.66666666666667 0.89091935419901 15.999 > 37 48 O 0.83333333333333 0.66666666666667 0.89091935419901 15.999 > 37 49 O 0.00000000000000 0.00000000000000 0.05695775500664 15.999 > 49 50 O 0.50000000000000 0.00000000000000 0.05695775500664 15.999 > 49 51 O 0.00000000000000 0.50000000000000 0.05695775500664 15.999 > 49 52 O 0.50000000000000 0.50000000000000 0.05695775500664 15.999 > 49 53 O 0.00000000000000 0.00000000000000 0.39029108833997 15.999 > 49 54 O 0.50000000000000 0.00000000000000 0.39029108833997 15.999 > 49 55 O 0.00000000000000 0.50000000000000 0.39029108833997 15.999 > 49 56 O 0.50000000000000 0.50000000000000 0.39029108833997 15.999 > 49 57 O 0.00000000000000 0.00000000000000 0.72362442167331 15.999 > 49 58 O 0.50000000000000 0.00000000000000 0.72362442167331 15.999 > 49 59 O 0.00000000000000 0.50000000000000 0.72362442167331 15.999 > 49 60 O 0.50000000000000 0.50000000000000 0.72362442167331 15.999 > 49 61 O 0.00000000000000 0.00000000000000 0.27637557832669 15.999 > 61 62 O 0.50000000000000 0.00000000000000 0.27637557832669 15.999 > 61 63 O 0.00000000000000 0.50000000000000 0.27637557832669 15.999 > 61 64 O 0.50000000000000 0.50000000000000 0.27637557832669 15.999 > 61 65 O 0.00000000000000 0.00000000000000 0.60970891166003 15.999 > 61 66 O 0.50000000000000 0.00000000000000 0.60970891166003 15.999 > 61 67 O 0.00000000000000 0.50000000000000 0.60970891166003 15.999 > 61 68 O 0.50000000000000 0.50000000000000 0.60970891166003 15.999 > 61 69 O 0.00000000000000 0.00000000000000 0.94304224499336 15.999 > 61 70 O 0.50000000000000 0.00000000000000 0.94304224499336 15.999 > 61 71 O 0.00000000000000 0.50000000000000 0.94304224499336 15.999 > 61 72 O 0.50000000000000 0.50000000000000 0.94304224499336 15.999 > 61 73 Na 0.14964969546907 0.14964969546907 0.16666666666667 22.990 > 73 74 Na 0.64964969546907 0.14964969546907 0.16666666666667 22.990 > 73 75 Na 0.14964969546907 0.64964969546907 0.16666666666667 22.990 > 73 76 Na 0.64964969546907 0.64964969546907 0.16666666666667 22.990 > 73 77 Na 0.14964969546907 0.14964969546907 0.50000000000000 22.990 > 73 78 Na 0.64964969546907 0.14964969546907 0.50000000000000 22.990 > 73 79 Na 0.14964969546907 0.64964969546907 0.50000000000000 22.990 > 73 80 Na 0.64964969546907 0.64964969546907 0.50000000000000 22.990 > 73 81 Na 0.14964969546907 0.14964969546907 0.83333333333333 22.990 > 73 82 Na 0.64964969546907 0.14964969546907 0.83333333333333 22.990 > 73 83 Na 0.14964969546907 0.64964969546907 0.83333333333333 22.990 > 73 84 Na 0.64964969546907 0.64964969546907 0.83333333333333 22.990 > 73 85 Na 0.00000000000000 0.35035030453093 0.16666666666667 22.990 > 85 86 Na 0.50000000000000 0.35035030453093 0.16666666666667 22.990 > 85 87 Na 0.00000000000000 0.85035030453093 0.16666666666667 22.990 > 85 88 Na 0.50000000000000 0.85035030453093 0.16666666666667 22.990 > 85 89 Na 0.00000000000000 0.35035030453093 0.50000000000000 22.990 > 85 90 Na 0.50000000000000 0.35035030453093 0.50000000000000 22.990 > 85 91 Na 0.00000000000000 0.85035030453093 0.50000000000000 22.990 > 85 92 Na 0.50000000000000 0.85035030453093 0.50000000000000 22.990 > 85 93 Na 0.00000000000000 0.35035030453093 0.83333333333333 22.990 > 85 94 Na 0.50000000000000 0.35035030453093 0.83333333333333 22.990 > 85 95 Na 0.00000000000000 0.85035030453093 0.83333333333333 22.990 > 85 96 Na 0.50000000000000 0.85035030453093 0.83333333333333 22.990 > 85 97 Na 0.35035030453093 0.00000000000000 0.16666666666667 22.990 > 97 98 Na 0.85035030453093 0.00000000000000 0.16666666666667 22.990 > 97 99 Na 0.35035030453093 0.50000000000000 0.16666666666667 22.990 > 97 100 Na 0.85035030453093 0.50000000000000 0.16666666666667 22.990 > 97 101 Na 0.35035030453093 0.00000000000000 0.50000000000000 22.990 > 97 102 Na 0.85035030453093 0.00000000000000 0.50000000000000 22.990 > 97 103 Na 0.35035030453093 0.50000000000000 0.50000000000000 22.990 > 97 104 Na 0.85035030453093 0.50000000000000 0.50000000000000 22.990 > 97 105 Na 0.35035030453093 0.00000000000000 0.83333333333333 22.990 > 97 106 Na 0.85035030453093 0.00000000000000 0.83333333333333 22.990 > 97 107 Na 0.35035030453093 0.50000000000000 0.83333333333333 22.990 > 97 108 Na 0.85035030453093 0.50000000000000 0.83333333333333 22.990 > 97 109 Na 0.31672046239495 0.31672046239495 0.00000000000000 22.990 > 109 110 Na 0.81672046239495 0.31672046239495 0.00000000000000 22.990 > 109 111 Na 0.31672046239495 0.81672046239495 0.00000000000000 22.990 > 109 112 Na 0.81672046239495 0.81672046239495 0.00000000000000 22.990 > 109 113 Na 0.31672046239495 0.31672046239495 0.33333333333333 22.990 > 109 114 Na 0.81672046239495 0.31672046239495 0.33333333333333 22.990 > 109 115 Na 0.31672046239495 0.81672046239495 0.33333333333333 22.990 > 109 116 Na 0.81672046239495 0.81672046239495 0.33333333333333 22.990 > 109 117 Na 0.31672046239495 0.31672046239495 0.66666666666667 22.990 > 109 118 Na 0.81672046239495 0.31672046239495 0.66666666666667 22.990 > 109 119 Na 0.31672046239495 0.81672046239495 0.66666666666667 22.990 > 109 120 Na 0.81672046239495 0.81672046239495 0.66666666666667 22.990 > 109 121 Na 0.00000000000000 0.18327953760505 0.00000000000000 22.990 > 121 122 Na 0.50000000000000 0.18327953760505 0.00000000000000 22.990 > 121 123 Na 0.00000000000000 0.68327953760505 0.00000000000000 22.990 > 121 124 Na 0.50000000000000 0.68327953760505 0.00000000000000 22.990 > 121 125 Na 0.00000000000000 0.18327953760505 0.33333333333333 22.990 > 121 126 Na 0.50000000000000 0.18327953760505 0.33333333333333 22.990 > 121 127 Na 0.00000000000000 0.68327953760505 0.33333333333333 22.990 > 121 128 Na 0.50000000000000 0.68327953760505 0.33333333333333 22.990 > 121 129 Na 0.00000000000000 0.18327953760505 0.66666666666667 22.990 > 121 130 Na 0.50000000000000 0.18327953760505 0.66666666666667 22.990 > 121 131 Na 0.00000000000000 0.68327953760505 0.66666666666667 22.990 > 121 132 Na 0.50000000000000 0.68327953760505 0.66666666666667 22.990 > 121 133 Na 0.18327953760505 0.00000000000000 0.00000000000000 22.990 > 133 134 Na 0.68327953760505 0.00000000000000 0.00000000000000 22.990 > 133 135 Na 0.18327953760505 0.50000000000000 0.00000000000000 22.990 > 133 136 Na 0.68327953760505 0.50000000000000 0.00000000000000 22.990 > 133 137 Na 0.18327953760505 0.00000000000000 0.33333333333333 22.990 > 133 138 Na 0.68327953760505 0.00000000000000 0.33333333333333 22.990 > 133 139 Na 0.18327953760505 0.50000000000000 0.33333333333333 22.990 > 133 140 Na 0.68327953760505 0.50000000000000 0.33333333333333 22.990 > 133 141 Na 0.18327953760505 0.00000000000000 0.66666666666667 22.990 > 133 142 Na 0.68327953760505 0.00000000000000 0.66666666666667 22.990 > 133 143 Na 0.18327953760505 0.50000000000000 0.66666666666667 22.990 > 133 144 Na 0.68327953760505 0.50000000000000 0.66666666666667 22.990 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3629060 -0.0000000 0.0000000 0.0000000 2.3629060 0.0000000 0.0000000 0.0000000 2.7907108 -------------------------- Born effective charges -------------------------- 1 O -0.9859785 0.0035847 0.0000000 -0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 2 O -0.9859785 0.0035847 0.0000000 -0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 3 O -0.9859785 -0.0035847 0.0000000 0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 4 O -0.9859785 -0.0035847 0.0000000 0.0035847 -0.9859785 0.0000000 0.0000000 0.0000000 -0.9869150 5 O -1.0012679 -0.0000000 0.0000000 -0.0000000 -1.0012679 0.0000000 0.0000000 0.0000000 -0.9809224 6 O -1.0012679 -0.0000000 0.0000000 -0.0000000 -1.0012679 0.0000000 0.0000000 0.0000000 -0.9809224 7 Na 0.9801481 0.0004826 0.0000000 0.0004826 0.9807053 0.0000000 0.0000000 0.0000000 0.8996984 8 Na 0.9801481 -0.0004826 0.0000000 -0.0004826 0.9807053 0.0000000 0.0000000 0.0000000 0.8996984 9 Na 0.9809840 -0.0000000 0.0000000 -0.0000000 0.9798694 0.0000000 0.0000000 0.0000000 0.8996984 10 Na 1.0000220 0.0029467 0.0000000 0.0029467 1.0034246 0.0000000 0.0000000 0.0000000 1.0701366 11 Na 1.0000220 -0.0029467 0.0000000 -0.0029467 1.0034246 0.0000000 0.0000000 0.0000000 1.0701366 12 Na 1.0051259 -0.0000000 0.0000000 -0.0000000 0.9983206 0.0000000 0.0000000 0.0000000 1.0701366 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 11 ] 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: 0.79, Number of G-points: 295, Lambda: 0.13 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 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 4.471 ( 0.000 -0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 5.445 ( -0.000 0.000 0.000) 0.000 5.445 ( 0.000 0.000 0.000) 0.000 5.474 ( -0.000 0.000 0.000) 0.000 5.474 ( -0.000 0.000 0.000) 0.000 5.599 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 6.500 ( -0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.569 ( 0.000 -0.000 0.000) 0.000 6.637 ( -0.000 0.000 0.000) 0.000 6.637 ( -0.000 0.000 0.000) 0.000 6.681 ( 0.000 -0.000 0.000) 0.000 6.681 ( -0.000 -0.000 0.000) 0.000 8.080 ( 0.000 0.000 0.000) 0.000 8.313 ( -0.000 0.000 0.000) 0.000 8.313 ( 0.000 0.000 0.000) 0.000 8.356 ( -0.000 0.000 0.000) 0.000 8.398 ( -0.000 0.000 0.000) 0.000 8.398 ( -0.000 0.000 0.000) 0.000 8.580 ( 0.000 0.000 0.000) 0.000 9.071 ( -0.000 0.000 0.000) 0.000 9.071 ( 0.000 0.000 0.000) 0.000 9.117 ( -0.000 0.000 0.000) 0.000 9.117 ( 0.000 0.000 0.000) 0.000 9.757 ( -0.000 0.000 0.000) 0.000 9.757 ( -0.000 0.000 0.000) 0.000 24.429 ( 0.000 0.000 0.000) 0.000 24.575 ( 0.000 0.000 0.000) 0.000 26.053 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 27.571 15.918 0.000) 31.837 0.744 ( 31.298 18.070 0.000) 36.139 1.278 ( 52.922 30.554 0.000) 61.109 4.404 ( -5.824 -3.362 0.000) 6.725 4.868 ( -8.946 -5.165 0.000) 10.331 5.373 ( -4.206 -2.428 0.000) 4.856 5.386 ( -7.163 -4.135 0.000) 8.271 5.425 ( 1.125 0.649 0.000) 1.298 5.484 ( -7.658 -4.422 0.000) 8.843 5.655 ( 0.858 0.495 0.000) 0.990 5.754 ( 2.256 1.303 0.000) 2.605 5.866 ( 8.665 5.003 0.000) 10.006 5.894 ( 9.722 5.613 0.000) 11.226 6.339 ( -22.267 -12.856 0.000) 25.711 6.482 ( -10.712 -6.185 0.000) 12.370 6.516 ( 1.224 0.707 0.000) 1.414 6.542 ( -1.667 -0.962 0.000) 1.925 6.568 ( 4.790 2.765 0.000) 5.531 6.678 ( -1.580 -0.912 0.000) 1.824 6.759 ( 0.042 0.024 0.000) 0.049 8.008 ( -5.879 -3.394 0.000) 6.788 8.119 ( -19.297 -11.141 0.000) 22.282 8.242 ( -5.326 -3.075 0.000) 6.151 8.278 ( -2.259 -1.304 0.000) 2.608 8.386 ( 3.586 2.070 0.000) 4.141 8.498 ( 5.001 2.887 0.000) 5.774 9.040 ( 13.174 7.606 0.000) 15.212 9.089 ( 1.071 0.619 0.000) 1.237 9.123 ( 3.807 2.198 0.000) 4.396 9.277 ( 13.516 7.804 0.000) 15.607 9.680 ( 1.212 0.700 0.000) 1.400 9.796 ( 4.977 2.873 0.000) 5.747 12.466 ( -4.097 -2.366 0.000) 4.731 24.433 ( 0.284 0.164 0.000) 0.328 24.570 ( -0.390 -0.225 0.000) 0.451 26.053 ( -0.015 -0.009 0.000) 0.018 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 27.471 15.861 0.000) 31.721 1.497 ( 31.785 18.351 0.000) 36.702 2.513 ( 50.084 28.916 0.000) 57.832 4.170 ( -14.209 -8.204 0.000) 16.407 4.646 ( -7.861 -4.539 0.000) 9.077 5.074 ( -20.336 -11.741 0.000) 23.482 5.288 ( -2.730 -1.576 0.000) 3.153 5.289 ( -7.790 -4.497 0.000) 8.995 5.513 ( 5.552 3.205 0.000) 6.410 5.567 ( -22.054 -12.733 0.000) 25.466 5.685 ( -0.387 -0.223 0.000) 0.447 5.917 ( -4.293 -2.479 0.000) 4.957 6.074 ( 7.129 4.116 0.000) 8.231 6.134 ( 10.159 5.865 0.000) 11.731 6.227 ( -8.804 -5.083 0.000) 10.166 6.480 ( -2.677 -1.546 0.000) 3.091 6.562 ( 2.541 1.467 0.000) 2.935 6.621 ( -2.605 -1.504 0.000) 3.008 6.717 ( 6.748 3.896 0.000) 7.792 6.780 ( 1.250 0.722 0.000) 1.443 7.606 ( -23.638 -13.648 0.000) 27.295 7.817 ( -9.550 -5.514 0.000) 11.028 8.092 ( -6.585 -3.802 0.000) 7.604 8.236 ( -0.714 -0.412 0.000) 0.824 8.525 ( 6.280 3.626 0.000) 7.252 8.622 ( 5.714 3.299 0.000) 6.598 9.098 ( -0.743 -0.429 0.000) 0.858 9.225 ( 4.309 2.488 0.000) 4.976 9.245 ( 5.721 3.303 0.000) 6.606 9.503 ( 3.020 1.744 0.000) 3.487 9.720 ( 2.018 1.165 0.000) 2.331 10.133 ( 22.282 12.864 0.000) 25.729 12.320 ( -8.132 -4.695 0.000) 9.390 24.443 ( 0.525 0.303 0.000) 0.606 24.557 ( -0.688 -0.397 0.000) 0.794 26.053 ( -0.023 -0.013 0.000) 0.027 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 26.988 15.581 0.000) 31.163 2.261 ( 32.011 18.482 0.000) 36.964 3.630 ( 40.996 23.669 0.000) 47.338 3.742 ( -20.863 -12.045 0.000) 24.091 4.481 ( -25.461 -14.700 0.000) 29.400 4.513 ( -3.594 -2.075 0.000) 4.150 4.942 ( -23.004 -13.281 0.000) 26.563 5.160 ( -5.353 -3.091 0.000) 6.182 5.244 ( -0.970 -0.560 0.000) 1.120 5.665 ( 6.808 3.930 0.000) 7.861 5.695 ( 0.369 0.213 0.000) 0.426 5.871 ( -1.747 -1.008 0.000) 2.017 6.075 ( -5.687 -3.283 0.000) 6.566 6.149 ( -1.253 -0.724 0.000) 1.447 6.338 ( 5.216 3.012 0.000) 6.023 6.470 ( 3.181 1.836 0.000) 3.673 6.565 ( -2.234 -1.290 0.000) 2.580 6.635 ( 3.409 1.968 0.000) 3.937 6.792 ( -1.973 -1.139 0.000) 2.278 6.869 ( 6.127 3.537 0.000) 7.075 7.028 ( -21.532 -12.432 0.000) 24.863 7.573 ( -10.726 -6.193 0.000) 12.386 7.951 ( -4.857 -2.804 0.000) 5.608 8.262 ( 2.890 1.669 0.000) 3.337 8.638 ( 3.208 1.852 0.000) 3.704 8.774 ( 6.383 3.685 0.000) 7.370 9.048 ( -3.268 -1.887 0.000) 3.773 9.314 ( 2.992 1.727 0.000) 3.455 9.324 ( 0.959 0.554 0.000) 1.108 9.530 ( 0.635 0.367 0.000) 0.734 9.771 ( 2.060 1.189 0.000) 2.379 10.700 ( 23.398 13.509 0.000) 27.018 12.080 ( -11.899 -6.870 0.000) 13.740 24.457 ( 0.656 0.379 0.000) 0.758 24.539 ( -0.800 -0.462 0.000) 0.923 26.052 ( -0.020 -0.012 0.000) 0.024 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 25.895 14.950 0.000) 29.901 3.015 ( 30.696 17.722 0.000) 35.445 3.201 ( -24.058 -13.890 0.000) 27.780 3.719 ( -26.175 -15.112 0.000) 30.224 4.357 ( -4.158 -2.401 0.000) 4.802 4.460 ( -1.051 -0.607 0.000) 1.214 4.735 ( 13.706 7.913 0.000) 15.827 5.170 ( 11.394 6.578 0.000) 13.156 5.234 ( -0.114 -0.066 0.000) 0.132 5.671 ( -7.464 -4.310 0.000) 8.619 5.792 ( -12.516 -7.226 0.000) 14.453 5.819 ( 5.239 3.025 0.000) 6.049 5.848 ( -3.038 -1.754 0.000) 3.508 6.061 ( -4.336 -2.503 0.000) 5.007 6.399 ( 1.059 0.611 0.000) 1.222 6.465 ( -5.537 -3.197 0.000) 6.394 6.555 ( 2.037 1.176 0.000) 2.353 6.601 ( -3.389 -1.957 0.000) 3.913 6.704 ( 1.703 0.983 0.000) 1.966 6.862 ( -0.180 -0.104 0.000) 0.207 7.043 ( 8.794 5.077 0.000) 10.155 7.313 ( -10.626 -6.135 0.000) 12.270 7.871 ( -1.743 -1.006 0.000) 2.012 8.346 ( 2.874 1.659 0.000) 3.318 8.688 ( 1.005 0.580 0.000) 1.161 8.893 ( 2.899 1.674 0.000) 3.348 8.967 ( -2.567 -1.482 0.000) 2.964 9.316 ( -0.765 -0.442 0.000) 0.884 9.363 ( 1.045 0.603 0.000) 1.207 9.546 ( 0.459 0.265 0.000) 0.530 9.808 ( 0.903 0.521 0.000) 1.043 11.200 ( 16.728 9.658 0.000) 19.315 11.769 ( -12.664 -7.312 0.000) 14.623 24.471 ( 0.427 0.247 0.000) 0.493 24.522 ( -0.484 -0.279 0.000) 0.559 26.052 ( -0.008 -0.005 0.000) 0.009 ======================= Grid point 10 (6/72) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 15.911 27.558 0.000) 31.822 1.254 ( 16.967 29.388 0.000) 33.935 2.212 ( 30.212 52.329 0.000) 60.424 4.276 ( -5.226 -9.052 0.000) 10.452 4.655 ( -7.934 -13.743 0.000) 15.868 5.200 ( -8.430 -14.601 0.000) 16.860 5.308 ( -7.642 -13.236 0.000) 15.284 5.383 ( 0.416 0.721 0.000) 0.832 5.429 ( 1.708 2.958 0.000) 3.416 5.645 ( -1.252 -2.168 0.000) 2.503 5.773 ( -1.021 -1.769 0.000) 2.043 5.956 ( -11.985 -20.759 0.000) 23.970 6.019 ( 5.208 9.020 0.000) 10.415 6.071 ( 5.447 9.435 0.000) 10.894 6.248 ( -6.166 -10.680 0.000) 12.332 6.498 ( -1.661 -2.877 0.000) 3.322 6.547 ( 1.325 2.295 0.000) 2.651 6.658 ( -0.911 -1.578 0.000) 1.822 6.673 ( 3.832 6.638 0.000) 7.664 6.750 ( -0.140 -0.243 0.000) 0.280 7.878 ( -5.063 -8.769 0.000) 10.125 7.991 ( -6.237 -10.803 0.000) 12.474 8.124 ( -4.282 -7.417 0.000) 8.565 8.165 ( -4.501 -7.796 0.000) 9.003 8.253 ( -0.402 -0.696 0.000) 0.803 8.633 ( 3.589 6.216 0.000) 7.178 9.107 ( 0.272 0.472 0.000) 0.544 9.190 ( 2.237 3.874 0.000) 4.473 9.293 ( 3.600 6.236 0.000) 7.201 9.418 ( 4.539 7.862 0.000) 9.078 9.850 ( 8.256 14.299 0.000) 16.511 9.892 ( 5.628 9.748 0.000) 11.257 12.368 ( -4.101 -7.104 0.000) 8.203 24.439 ( 0.270 0.468 0.000) 0.541 24.561 ( -0.360 -0.624 0.000) 0.720 26.053 ( -0.013 -0.022 0.000) 0.026 ======================= Grid point 11 (7/72) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 20.573 23.910 0.000) 31.543 1.909 ( 26.030 21.576 0.000) 33.809 3.300 ( 33.666 43.119 0.000) 54.705 3.994 ( -17.047 -8.333 0.000) 18.975 4.404 ( -0.132 -17.338 0.000) 17.338 4.723 ( -21.691 -22.136 0.000) 30.992 4.963 ( -9.398 -23.403 0.000) 25.220 5.369 ( -5.229 7.672 0.000) 9.285 5.413 ( -16.512 -3.922 0.000) 16.972 5.562 ( 8.073 2.053 0.000) 8.330 5.659 ( -1.013 -2.672 0.000) 2.857 5.792 ( 3.829 -9.678 0.000) 10.408 6.145 ( -2.554 1.463 0.000) 2.944 6.174 ( 0.617 4.931 0.000) 4.969 6.247 ( 7.097 3.243 0.000) 7.803 6.456 ( 0.164 0.240 0.000) 0.290 6.603 ( -2.595 -1.728 0.000) 3.118 6.613 ( 2.591 3.577 0.000) 4.417 6.761 ( 1.878 -1.589 0.000) 2.460 6.812 ( 4.544 4.679 0.000) 6.522 7.509 ( -34.151 1.662 0.000) 34.192 7.666 ( -7.983 -8.771 0.000) 11.860 7.970 ( -3.856 -7.087 0.000) 8.068 8.228 ( 21.325 -24.051 0.000) 32.143 8.269 ( 0.952 3.731 0.000) 3.851 8.751 ( 2.551 6.102 0.000) 6.614 9.087 ( -2.410 -1.027 0.000) 2.620 9.269 ( 3.145 1.633 0.000) 3.544 9.326 ( -0.444 -0.060 0.000) 0.448 9.517 ( 1.549 1.299 0.000) 2.021 10.004 ( -6.779 23.698 0.000) 24.649 10.380 ( 25.918 10.621 0.000) 28.010 12.173 ( -8.039 -9.478 0.000) 12.429 24.452 ( 0.480 0.565 0.000) 0.741 24.545 ( -0.601 -0.709 0.000) 0.929 26.052 ( -0.017 -0.020 0.000) 0.027 ======================= Grid point 12 (8/72) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 21.899 21.480 0.000) 30.676 2.615 ( 30.494 16.128 0.000) 34.496 3.523 ( -24.407 -8.820 0.000) 25.952 3.941 ( -13.635 -10.550 0.000) 17.240 4.237 ( 1.728 -9.936 0.000) 10.086 4.287 ( 6.447 -17.622 0.000) 18.765 4.697 ( 7.305 10.663 0.000) 12.925 5.198 ( -5.856 2.750 0.000) 6.469 5.363 ( -5.561 9.693 0.000) 11.175 5.629 ( 1.719 -5.171 0.000) 5.450 5.731 ( 7.592 2.448 0.000) 7.977 5.770 ( 2.565 -6.507 0.000) 6.994 6.067 ( -12.573 2.741 0.000) 12.868 6.127 ( -5.211 -1.789 0.000) 5.510 6.367 ( 3.558 0.836 0.000) 3.655 6.515 ( 3.149 1.472 0.000) 3.477 6.550 ( -0.573 -2.122 0.000) 2.198 6.702 ( 1.904 4.510 0.000) 4.895 6.744 ( -5.996 -0.789 0.000) 6.048 6.945 ( 6.701 3.630 0.000) 7.621 6.953 ( -22.072 1.260 0.000) 22.108 7.421 ( -9.361 -8.290 0.000) 12.504 7.856 ( -1.254 -5.553 0.000) 5.692 8.344 ( 20.114 -26.537 0.000) 33.298 8.363 ( 1.975 7.787 0.000) 8.034 8.843 ( 0.861 5.289 0.000) 5.358 9.006 ( -3.936 -2.488 0.000) 4.656 9.306 ( -0.022 -2.356 0.000) 2.356 9.328 ( 2.534 -0.381 0.000) 2.562 9.539 ( 0.517 0.194 0.000) 0.552 10.103 ( -10.489 24.914 0.000) 27.032 10.933 ( 23.278 8.924 0.000) 24.930 11.889 ( -11.223 -11.540 0.000) 16.097 24.467 ( 0.508 0.573 0.000) 0.766 24.527 ( -0.587 -0.667 0.000) 0.888 26.052 ( -0.011 -0.013 0.000) 0.017 ======================= Grid point 13 (9/72) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.941 ( -2.799 4.848 0.000) 5.598 2.981 ( -3.192 5.529 0.000) 6.384 3.276 ( 2.612 -4.524 0.000) 5.223 3.370 ( 2.561 -4.435 0.000) 5.122 4.118 ( 8.726 -15.114 0.000) 17.452 4.255 ( 9.588 -16.606 0.000) 19.175 4.984 ( -6.117 10.595 0.000) 12.234 5.365 ( -5.833 10.103 0.000) 11.665 5.467 ( -5.206 9.017 0.000) 10.411 5.510 ( 0.209 -0.361 0.000) 0.417 5.692 ( -0.385 0.667 0.000) 0.771 5.831 ( -0.179 0.310 0.000) 0.358 5.838 ( 0.930 -1.611 0.000) 1.860 6.040 ( -0.467 0.809 0.000) 0.934 6.401 ( 0.117 -0.203 0.000) 0.235 6.551 ( 0.848 -1.470 0.000) 1.697 6.558 ( 1.625 -2.814 0.000) 3.249 6.579 ( -7.009 12.141 0.000) 14.019 6.744 ( -1.694 2.933 0.000) 3.387 6.843 ( 0.747 -1.293 0.000) 1.493 7.114 ( 0.815 -1.412 0.000) 1.631 7.205 ( 0.729 -1.263 0.000) 1.458 7.815 ( 2.072 -3.589 0.000) 4.144 8.388 ( 16.581 -28.719 0.000) 33.162 8.438 ( -3.712 6.429 0.000) 7.424 8.881 ( -2.039 3.532 0.000) 4.078 8.943 ( 0.522 -0.904 0.000) 1.044 9.291 ( 1.167 -2.021 0.000) 2.334 9.349 ( 1.021 -1.768 0.000) 2.042 9.545 ( 0.170 -0.294 0.000) 0.339 10.139 ( -13.782 23.871 0.000) 27.564 11.289 ( 1.742 -3.016 0.000) 3.483 11.629 ( 2.450 -4.243 0.000) 4.899 24.477 ( -0.139 0.240 0.000) 0.277 24.516 ( 0.155 -0.268 0.000) 0.310 26.052 ( 0.002 -0.004 0.000) 0.004 ======================= Grid point 21 (10/72) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 15.516 26.875 0.000) 31.033 2.398 ( 14.744 25.538 0.000) 29.489 3.805 ( -7.313 -12.666 0.000) 14.626 4.003 ( 4.520 7.829 0.000) 9.040 4.022 ( -9.127 -15.808 0.000) 18.254 4.177 ( -16.516 -28.606 0.000) 33.031 4.679 ( 7.348 12.728 0.000) 14.697 5.290 ( -4.227 -7.322 0.000) 8.454 5.519 ( 2.799 4.848 0.000) 5.598 5.597 ( -0.853 -1.477 0.000) 1.706 5.629 ( 3.174 5.497 0.000) 6.348 5.675 ( -1.290 -2.235 0.000) 2.581 6.181 ( -2.542 -4.403 0.000) 5.084 6.221 ( 2.085 3.611 0.000) 4.169 6.319 ( 2.752 4.767 0.000) 5.504 6.493 ( 1.204 2.086 0.000) 2.408 6.517 ( -3.486 -6.037 0.000) 6.971 6.713 ( 3.410 5.906 0.000) 6.820 6.750 ( 0.293 0.508 0.000) 0.586 6.899 ( 2.289 3.964 0.000) 4.577 7.464 ( -6.117 -10.595 0.000) 12.235 7.501 ( -7.934 -13.743 0.000) 15.869 7.726 ( -7.394 -12.806 0.000) 14.787 7.834 ( -3.182 -5.512 0.000) 6.365 8.391 ( 4.530 7.846 0.000) 9.060 8.879 ( 3.457 5.988 0.000) 6.915 9.036 ( -2.428 -4.205 0.000) 4.856 9.288 ( -1.495 -2.589 0.000) 2.989 9.295 ( 0.539 0.933 0.000) 1.078 9.535 ( 0.226 0.392 0.000) 0.453 10.506 ( 8.987 15.566 0.000) 17.974 10.600 ( 10.115 17.520 0.000) 20.230 11.930 ( -8.078 -13.992 0.000) 16.156 24.465 ( 0.426 0.737 0.000) 0.851 24.529 ( -0.499 -0.864 0.000) 0.997 26.052 ( -0.010 -0.018 0.000) 0.021 ======================= Grid point 22 (11/72) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.833 ( 17.406 23.987 0.000) 29.637 2.955 ( 22.243 17.113 0.000) 28.064 3.384 ( -26.194 -4.593 0.000) 26.593 3.560 ( -22.683 -17.961 0.000) 28.933 3.825 ( 1.498 -22.628 0.000) 22.677 3.860 ( 10.061 -22.623 0.000) 24.759 5.146 ( -3.428 4.821 0.000) 5.916 5.341 ( 17.970 19.407 0.000) 26.449 5.568 ( -4.238 9.098 0.000) 10.036 5.593 ( -1.789 2.410 0.000) 3.001 5.694 ( 7.650 4.555 0.000) 8.903 5.761 ( 5.891 0.108 0.000) 5.892 6.074 ( -3.402 -2.877 0.000) 4.456 6.131 ( -21.168 2.547 0.000) 21.321 6.398 ( 1.374 2.312 0.000) 2.690 6.441 ( 5.479 -8.312 0.000) 9.955 6.512 ( 0.849 -1.740 0.000) 1.936 6.783 ( 1.652 4.189 0.000) 4.503 6.821 ( -0.398 6.928 0.000) 6.939 7.007 ( 7.133 1.884 0.000) 7.377 7.008 ( -25.739 3.514 0.000) 25.978 7.240 ( -6.867 -8.646 0.000) 11.041 7.709 ( 20.131 -32.093 0.000) 37.885 7.755 ( -0.132 -3.701 0.000) 3.703 8.559 ( 1.583 10.548 0.000) 10.666 8.927 ( -2.540 -5.531 0.000) 6.087 8.980 ( -0.604 7.298 0.000) 7.323 9.237 ( 0.386 -4.323 0.000) 4.340 9.309 ( 1.066 -1.093 0.000) 1.527 9.539 ( 0.150 -0.091 0.000) 0.175 10.630 ( -11.396 24.291 0.000) 26.831 11.066 ( 20.794 3.755 0.000) 21.131 11.610 ( -9.257 -14.938 0.000) 17.573 24.480 ( 0.283 0.704 0.000) 0.759 24.512 ( -0.306 -0.765 0.000) 0.824 26.052 ( -0.003 -0.008 0.000) 0.009 ======================= Grid point 31 (12/72) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 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| 3.246 ( -0.000 -0.000 0.000) 0.000 3.294 ( -6.511 -11.278 0.000) 13.023 3.294 ( 6.511 11.278 0.000) 13.023 3.414 ( -6.015 -10.419 0.000) 12.031 3.414 ( 6.015 10.419 0.000) 12.031 3.454 ( 0.000 0.000 0.000) 0.000 5.146 ( -0.000 -0.000 0.000) 0.000 5.539 ( -2.361 -4.090 0.000) 4.723 5.539 ( 2.361 4.090 0.000) 4.723 5.716 ( -2.391 -4.141 0.000) 4.781 5.716 ( 2.391 4.141 0.000) 4.781 6.038 ( -0.000 -0.000 0.000) 0.000 6.113 ( -7.470 -12.939 0.000) 14.941 6.113 ( 7.470 12.939 0.000) 14.941 6.218 ( 0.000 0.000 0.000) 0.000 6.457 ( -1.551 -2.686 0.000) 3.102 6.457 ( 1.551 2.686 0.000) 3.102 6.873 ( 0.000 0.000 0.000) 0.000 6.972 ( -3.159 -5.472 0.000) 6.318 6.972 ( 3.159 5.472 0.000) 6.318 7.127 ( 0.000 0.000 0.000) 0.000 7.160 ( -8.192 -14.189 0.000) 16.384 7.160 ( 8.192 14.189 0.000) 16.384 7.715 ( -0.000 -0.000 0.000) 0.000 8.771 ( -4.660 -8.072 0.000) 9.321 8.771 ( 4.660 8.072 0.000) 9.321 9.126 ( -3.192 -5.528 0.000) 6.384 9.126 ( 3.192 5.528 0.000) 6.384 9.296 ( -0.000 -0.000 0.000) 0.000 9.538 ( -0.000 -0.000 0.000) 0.000 11.033 ( -5.473 -9.480 0.000) 10.946 11.033 ( 5.473 9.480 0.000) 10.946 11.378 ( -0.000 -0.000 0.000) 0.000 24.496 ( -0.385 -0.666 0.000) 0.769 24.496 ( 0.385 0.666 0.000) 0.769 26.051 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/72) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 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| 0.651 ( -0.000 0.000 31.943) 31.943 0.651 ( 0.000 0.000 31.943) 31.943 1.270 ( 0.000 -0.000 61.352) 61.352 4.692 ( 0.000 0.000 20.341) 20.341 5.277 ( -0.000 0.000 -12.195) 12.195 5.277 ( -0.000 0.000 -12.195) 12.195 5.283 ( 0.000 -0.000 18.358) 18.358 5.398 ( 0.000 0.000 -8.721) 8.721 5.398 ( 0.000 0.000 -8.721) 8.721 5.674 ( 0.000 0.000 8.732) 8.732 5.678 ( 0.000 0.000 3.609) 3.609 5.714 ( 0.000 0.000 -5.155) 5.155 5.714 ( 0.000 0.000 -5.155) 5.155 6.401 ( 0.000 0.000 -1.017) 1.017 6.401 ( 0.000 -0.000 -1.017) 1.017 6.720 ( 0.000 0.000 3.841) 3.841 6.720 ( 0.000 0.000 3.841) 3.841 6.886 ( 0.000 -0.000 15.564) 15.564 6.886 ( 0.000 0.000 15.564) 15.564 7.890 ( 0.000 0.000 -3.813) 3.813 8.293 ( 0.000 0.000 -6.031) 6.031 8.298 ( 0.000 0.000 -1.930) 1.930 8.298 ( -0.000 0.000 -1.930) 1.930 8.451 ( 0.000 0.000 5.508) 5.508 8.451 ( 0.000 0.000 5.508) 5.508 8.528 ( 0.000 0.000 -4.878) 4.878 9.088 ( -0.000 0.000 -0.191) 0.191 9.088 ( 0.000 0.000 -0.191) 0.191 9.150 ( -0.000 0.000 4.828) 4.828 9.150 ( -0.000 -0.000 4.828) 4.828 9.756 ( 0.000 0.000 -0.054) 0.054 9.756 ( 0.000 -0.000 -0.054) 0.054 10.509 ( -0.000 0.000 -3.256) 3.256 24.441 ( 0.000 -0.000 1.067) 1.067 24.582 ( 0.000 0.000 0.663) 0.663 26.060 ( 0.000 -0.000 0.638) 0.638 ======================= Grid point 92 (14/72) ======================= q-point: ( 0.11 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 23.092 13.332 20.623) 33.708 1.066 ( 22.290 12.869 25.723) 36.389 1.711 ( 35.334 20.400 40.474) 57.470 4.610 ( -7.008 -4.046 18.359) 20.063 5.082 ( -11.440 -6.605 10.020) 16.580 5.235 ( -3.170 -1.830 -10.556) 11.172 5.299 ( -1.709 -0.987 -5.014) 5.388 5.362 ( -4.208 -2.429 -5.811) 7.575 5.425 ( 1.215 0.701 1.733) 2.230 5.596 ( 0.820 0.474 -6.152) 6.224 5.645 ( -1.738 -1.003 0.698) 2.124 5.801 ( 5.619 3.244 -7.743) 10.102 5.899 ( 7.372 4.256 -6.831) 10.915 6.292 ( -13.867 -8.006 0.839) 16.034 6.444 ( 1.737 1.003 3.334) 3.891 6.545 ( -8.202 -4.735 3.680) 10.160 6.598 ( -5.764 -3.328 5.245) 8.474 6.850 ( -3.039 -1.754 15.810) 16.195 6.903 ( 1.374 0.793 14.991) 15.075 7.470 ( -25.502 -14.724 27.779) 40.483 8.036 ( -14.648 -8.457 -1.322) 16.965 8.151 ( -12.920 -7.459 9.175) 17.514 8.261 ( -3.869 -2.234 1.621) 4.753 8.348 ( -3.362 -1.941 5.867) 7.036 8.407 ( 1.962 1.133 2.272) 3.208 8.478 ( 4.150 2.396 -1.101) 4.916 9.034 ( 10.175 5.875 -0.171) 11.751 9.134 ( 1.585 0.915 3.710) 4.137 9.186 ( 3.884 2.242 5.813) 7.342 9.273 ( 12.539 7.239 0.068) 14.479 9.680 ( 0.404 0.233 0.018) 0.467 9.786 ( 3.988 2.303 -0.882) 4.689 11.615 ( 32.146 18.559 -48.136) 60.785 24.444 ( 0.273 0.158 1.056) 1.102 24.575 ( -0.463 -0.268 0.598) 0.803 26.059 ( -0.053 -0.030 0.603) 0.606 ======================= Grid point 93 (15/72) ======================= q-point: ( 0.22 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 24.430 14.105 19.223) 34.137 1.626 ( 27.590 15.929 15.105) 35.258 2.714 ( 44.820 25.877 19.959) 55.469 4.340 ( -15.626 -9.022 14.163) 22.938 4.845 ( -7.464 -4.309 15.685) 17.897 5.038 ( -18.007 -10.396 -2.978) 21.005 5.178 ( -3.672 -2.120 -8.030) 9.081 5.240 ( -6.097 -3.520 -4.830) 8.538 5.438 ( -7.671 -4.429 -4.671) 10.013 5.537 ( -6.078 -3.509 -2.141) 7.337 5.641 ( 1.748 1.009 -3.174) 3.761 5.823 ( -4.187 -2.418 -7.924) 9.282 5.952 ( 1.728 0.998 -7.861) 8.110 6.107 ( 4.375 2.526 -4.827) 6.987 6.368 ( -3.050 -1.761 1.548) 3.847 6.482 ( -0.160 -0.093 10.970) 10.972 6.581 ( 0.695 0.401 5.658) 5.715 6.746 ( -3.954 -2.283 15.403) 16.066 6.940 ( 1.276 0.737 14.278) 14.354 7.140 ( -4.284 -2.473 21.470) 22.032 7.590 ( -21.391 -12.350 -0.755) 24.711 7.905 ( -9.246 -5.338 9.173) 14.076 8.155 ( -5.633 -3.252 5.554) 8.553 8.289 ( -1.159 -0.669 5.123) 5.295 8.511 ( 5.488 3.169 -1.002) 6.416 8.607 ( 6.122 3.534 -1.414) 7.209 9.144 ( -0.805 -0.465 4.295) 4.394 9.214 ( 5.551 3.205 -2.368) 6.833 9.288 ( 4.117 2.377 5.317) 7.132 9.501 ( 3.306 1.909 -0.166) 3.821 9.709 ( 1.678 0.969 -1.004) 2.182 10.087 ( 20.968 12.106 -4.361) 24.601 11.957 ( 2.396 1.383 -29.815) 29.943 24.453 ( 0.503 0.291 1.021) 1.175 24.561 ( -0.666 -0.384 0.514) 0.925 26.058 ( -0.027 -0.015 0.546) 0.547 ======================= Grid point 94 (16/72) ======================= q-point: ( 0.33 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( 24.729 14.278 17.387) 33.432 2.330 ( 30.254 17.467 7.043) 35.637 3.740 ( 37.630 21.726 11.200) 44.871 3.894 ( -20.836 -12.030 12.692) 27.202 4.472 ( -24.500 -14.145 -0.743) 28.300 4.726 ( -3.540 -2.044 18.271) 18.723 4.903 ( -20.856 -12.041 -3.478) 24.332 5.099 ( -3.132 -1.808 -4.905) 6.094 5.189 ( -2.946 -1.701 -4.895) 5.961 5.528 ( 0.413 0.238 -7.513) 7.528 5.714 ( 2.695 1.556 -4.212) 5.237 5.822 ( 1.758 1.015 -4.777) 5.191 5.964 ( -0.576 -0.332 -3.634) 3.694 6.201 ( 2.763 1.595 -8.511) 9.089 6.316 ( -5.628 -3.249 2.193) 6.859 6.500 ( 3.500 2.021 7.841) 8.821 6.565 ( -2.249 -1.298 2.980) 3.952 6.725 ( 0.958 0.553 11.485) 11.538 6.919 ( -5.693 -3.287 11.080) 12.883 7.094 ( -8.532 -4.926 9.854) 13.934 7.133 ( -4.111 -2.373 12.430) 13.306 7.687 ( -8.866 -5.119 11.349) 15.284 8.028 ( -4.484 -2.589 7.142) 8.821 8.308 ( 2.792 1.612 4.560) 5.584 8.617 ( 3.211 1.854 -1.890) 4.162 8.758 ( 5.987 3.457 -1.213) 7.019 9.094 ( -3.255 -1.879 4.219) 5.650 9.297 ( 1.211 0.699 -2.607) 2.958 9.373 ( 2.952 1.705 5.163) 6.187 9.530 ( 0.622 0.359 0.046) 0.720 9.752 ( 1.757 1.015 -1.717) 2.658 10.629 ( 22.424 12.947 -6.750) 26.759 11.877 ( -7.733 -4.465 -18.311) 20.372 24.467 ( 0.625 0.361 0.964) 1.204 24.544 ( -0.747 -0.431 0.571) 1.035 26.058 ( -0.015 -0.008 0.538) 0.538 ======================= Grid point 95 (17/72) ======================= q-point: ( 0.44 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 24.539 14.168 14.032) 31.619 3.040 ( 27.023 15.602 3.244) 31.372 3.369 ( -20.975 -12.110 13.992) 27.971 3.745 ( -25.759 -14.872 2.657) 29.862 4.349 ( -5.719 -3.302 -0.612) 6.632 4.651 ( 1.476 0.852 15.236) 15.331 4.769 ( 9.451 5.456 4.914) 11.968 5.126 ( 5.857 3.382 -4.982) 8.400 5.186 ( 8.085 4.668 -2.792) 9.744 5.525 ( -1.662 -0.959 -8.524) 8.738 5.711 ( -7.140 -4.122 -6.422) 10.451 5.771 ( -8.443 -4.875 -4.483) 10.731 5.963 ( 3.136 1.811 4.347) 5.658 6.122 ( -6.382 -3.685 1.126) 7.455 6.241 ( 0.715 0.413 -10.852) 10.883 6.411 ( -6.414 -3.703 6.103) 9.597 6.587 ( 2.150 1.241 -4.041) 4.743 6.730 ( 0.098 0.057 9.531) 9.532 6.816 ( 0.214 0.124 16.072) 16.074 7.005 ( -0.874 -0.504 12.535) 12.575 7.158 ( 1.882 1.086 6.360) 6.721 7.503 ( -5.420 -3.129 16.815) 17.942 7.954 ( -1.608 -0.928 7.749) 7.968 8.392 ( 2.924 1.688 4.522) 5.644 8.666 ( 0.999 0.577 -1.861) 2.190 8.864 ( 2.422 1.399 -1.928) 3.397 9.015 ( -2.412 -1.393 4.216) 5.053 9.295 ( -0.544 -0.314 -2.050) 2.144 9.423 ( 1.114 0.643 5.119) 5.279 9.545 ( 0.429 0.248 -0.059) 0.499 9.784 ( 0.776 0.448 -2.204) 2.379 11.101 ( 15.382 8.881 -9.268) 20.034 11.638 ( -10.485 -6.054 -12.207) 17.193 24.481 ( 0.403 0.232 0.897) 1.010 24.529 ( -0.449 -0.259 0.665) 0.843 26.057 ( -0.005 -0.003 0.544) 0.544 ======================= Grid point 101 (18/72) ======================= q-point: ( 0.11 0.11 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 14.869 25.755 13.846) 32.804 1.459 ( 13.146 22.769 24.679) 36.059 2.444 ( 26.232 45.435 23.074) 57.314 4.464 ( -5.809 -10.062 16.195) 19.931 4.815 ( -8.893 -15.403 9.978) 20.394 5.147 ( -6.325 -10.955 -5.299) 13.715 5.221 ( -5.779 -10.010 -5.294) 12.713 5.326 ( -0.644 -1.115 -4.185) 4.379 5.427 ( 1.932 3.346 2.823) 4.785 5.591 ( -1.991 -3.448 -4.378) 5.918 5.630 ( 0.182 0.315 -8.949) 8.956 5.844 ( -2.973 -5.150 -8.150) 10.089 5.993 ( 1.070 1.853 -12.290) 12.475 6.075 ( -3.301 -5.718 2.839) 7.187 6.299 ( -3.706 -6.419 7.642) 10.646 6.542 ( 0.355 0.614 4.351) 4.409 6.550 ( 1.241 2.149 4.149) 4.835 6.847 ( -2.597 -4.498 19.127) 19.820 6.866 ( -0.082 -0.142 14.166) 14.167 7.179 ( -4.477 -7.754 23.820) 25.447 7.915 ( -5.226 -9.051 2.381) 10.719 8.013 ( -5.348 -9.263 5.213) 11.899 8.083 ( -3.783 -6.552 -3.063) 8.163 8.246 ( -4.324 -7.490 6.711) 10.947 8.314 ( -0.758 -1.314 5.556) 5.759 8.618 ( 3.647 6.317 -1.225) 7.396 9.154 ( 0.293 0.508 4.233) 4.274 9.222 ( 2.673 4.630 1.626) 5.588 9.296 ( 3.057 5.295 1.620) 6.325 9.415 ( 4.782 8.283 -0.141) 9.565 9.826 ( 7.481 12.958 -2.203) 15.124 9.865 ( 4.897 8.482 -2.529) 10.115 11.927 ( 4.155 7.197 -34.444) 35.432 24.450 ( 0.260 0.450 1.033) 1.156 24.566 ( -0.358 -0.620 0.520) 0.885 26.058 ( -0.018 -0.032 0.556) 0.557 ======================= Grid point 102 (19/72) ======================= q-point: ( 0.22 0.11 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 18.511 21.683 17.272) 33.334 2.006 ( 23.851 20.125 11.236) 33.169 3.430 ( 31.366 39.784 13.154) 52.342 4.156 ( -18.317 -8.298 13.557) 24.252 4.560 ( 1.647 -19.344 11.895) 22.769 4.707 ( -20.863 -21.535 -1.420) 30.018 4.928 ( -8.493 -21.445 -2.775) 23.232 5.274 ( -7.764 2.690 -5.609) 9.949 5.398 ( -11.285 4.268 -2.715) 12.367 5.528 ( -1.637 -0.364 -3.538) 3.915 5.621 ( 5.752 -1.416 -2.968) 6.626 5.733 ( 4.113 -7.714 -3.831) 9.545 5.983 ( -0.933 2.200 -8.842) 9.159 6.151 ( 4.806 3.030 -6.023) 8.280 6.312 ( 2.610 0.778 -0.366) 2.748 6.545 ( -2.426 3.059 8.880) 9.700 6.584 ( 0.140 0.134 4.727) 4.731 6.729 ( -2.456 -0.799 14.736) 14.960 6.895 ( 3.385 -3.070 14.430) 15.136 7.119 ( -1.291 -0.042 15.296) 15.351 7.518 ( -30.086 2.493 1.629) 30.233 7.772 ( -7.643 -7.005 10.359) 14.656 8.035 ( -1.767 -7.629 5.656) 9.660 8.224 ( 18.259 -20.995 0.454) 27.828 8.322 ( 1.347 2.582 4.871) 5.675 8.736 ( 2.606 5.769 -1.266) 6.455 9.134 ( -2.427 -0.983 4.320) 5.052 9.288 ( 1.263 0.982 -0.294) 1.627 9.338 ( 1.179 0.512 3.064) 3.323 9.519 ( 1.508 1.181 0.167) 1.923 9.969 ( -6.217 22.392 -3.283) 23.470 10.324 ( 24.751 10.391 -5.303) 27.363 11.930 ( -3.826 -4.593 -21.502) 22.318 24.462 ( 0.458 0.541 0.987) 1.215 24.550 ( -0.565 -0.666 0.541) 1.028 26.058 ( -0.014 -0.016 0.538) 0.538 ======================= Grid point 103 (20/72) ======================= q-point: ( 0.33 0.11 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 20.564 20.202 14.990) 32.492 2.669 ( 28.762 15.526 5.781) 33.193 3.676 ( -24.152 -8.662 12.955) 28.743 3.973 ( -16.519 -13.632 3.150) 21.648 4.250 ( 1.761 -10.652 1.602) 10.915 4.445 ( 7.296 -19.070 12.358) 23.867 4.720 ( 9.558 13.255 3.041) 16.622 5.146 ( -4.609 3.086 -4.170) 6.939 5.340 ( -6.833 11.197 -1.855) 13.248 5.501 ( 0.449 -2.477 -8.166) 8.545 5.669 ( 2.586 -5.117 -6.297) 8.516 5.808 ( 6.425 -0.473 -0.211) 6.446 5.976 ( -3.942 2.247 -3.219) 5.563 6.233 ( 1.475 1.704 -8.840) 9.123 6.255 ( -8.789 -2.615 4.326) 10.139 6.550 ( -4.541 0.633 -0.968) 4.686 6.563 ( 0.089 1.922 3.087) 3.638 6.732 ( 0.897 0.253 12.693) 12.728 6.891 ( -5.544 0.812 10.948) 12.299 6.999 ( -6.447 -2.893 10.205) 12.413 7.183 ( -5.083 2.980 10.884) 12.376 7.575 ( -6.793 -5.392 14.408) 16.817 7.934 ( -0.911 -5.578 7.322) 9.249 8.336 ( 18.836 -24.005 -0.423) 30.515 8.411 ( 2.232 6.948 4.549) 8.599 8.824 ( 0.846 4.621 -1.485) 4.927 9.055 ( -3.834 -2.218 4.367) 6.220 9.284 ( 0.039 -2.188 -1.943) 2.926 9.375 ( 2.502 -0.920 4.227) 4.998 9.537 ( 0.510 -0.124 -0.184) 0.556 10.067 ( -9.888 23.938 -3.363) 26.118 10.853 ( 21.981 8.669 -7.524) 24.797 11.735 ( -8.947 -9.315 -14.196) 19.193 24.477 ( 0.480 0.547 0.921) 1.174 24.533 ( -0.545 -0.623 0.634) 1.043 26.057 ( -0.007 -0.008 0.543) 0.543 ======================= Grid point 104 (21/72) ======================= q-point: ( 0.44 0.11 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.080 ( -2.276 3.942 10.322) 11.281 3.117 ( -2.992 5.183 11.906) 13.325 3.338 ( 2.130 -3.689 7.265) 8.421 3.407 ( 2.345 -4.061 3.724) 5.988 4.118 ( 8.272 -14.327 0.146) 16.544 4.419 ( 10.550 -18.274 13.675) 25.145 4.969 ( -5.385 9.327 -1.361) 10.855 5.309 ( -6.628 11.481 -3.185) 13.634 5.426 ( -0.203 0.351 -6.522) 6.534 5.514 ( -3.768 6.527 2.412) 7.913 5.566 ( 0.109 -0.188 -6.307) 6.311 5.749 ( -1.508 2.612 -4.970) 5.814 5.986 ( 0.066 -0.114 3.323) 3.326 6.078 ( 0.189 -0.327 0.842) 0.922 6.255 ( -0.534 0.925 -8.228) 8.297 6.454 ( -3.507 6.075 3.997) 8.074 6.592 ( 0.346 -0.600 -5.959) 6.000 6.742 ( -0.354 0.614 9.841) 9.866 6.834 ( -1.043 1.807 15.134) 15.277 6.972 ( 1.245 -2.156 12.366) 12.614 7.178 ( -0.334 0.578 5.506) 5.546 7.467 ( 0.124 -0.215 19.141) 19.143 7.897 ( 2.174 -3.765 7.609) 8.763 8.382 ( 15.523 -26.887 -0.427) 31.049 8.485 ( -3.686 6.385 4.546) 8.662 8.854 ( -1.608 2.785 -1.617) 3.600 8.998 ( 0.259 -0.449 4.378) 4.408 9.270 ( 1.202 -2.082 -1.988) 3.119 9.394 ( 1.298 -2.248 4.110) 4.861 9.541 ( 0.323 -0.559 -0.377) 0.748 10.103 ( -13.250 22.950 -3.319) 26.707 11.184 ( 1.470 -2.546 -9.862) 10.291 11.518 ( 2.238 -3.877 -10.371) 11.296 24.486 ( -0.133 0.231 0.874) 0.914 24.523 ( 0.146 -0.253 0.698) 0.756 26.057 ( 0.001 -0.002 0.547) 0.547 ======================= Grid point 112 (22/72) ======================= q-point: ( 0.22 0.22 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 13.972 24.200 5.973) 28.575 2.462 ( 14.497 25.110 16.610) 33.415 3.974 ( -7.277 -12.604 14.425) 20.491 4.048 ( 1.044 1.808 5.394) 5.784 4.156 ( -8.491 -14.707 9.909) 19.662 4.172 ( -16.144 -27.963 -0.318) 32.290 4.697 ( 9.157 15.860 2.324) 18.460 5.226 ( -3.125 -5.413 -5.126) 8.083 5.469 ( -0.634 -1.098 -8.035) 8.134 5.536 ( 2.065 3.577 0.374) 4.147 5.600 ( -1.595 -2.763 -5.575) 6.423 5.683 ( 3.475 6.019 1.979) 7.226 6.035 ( 0.914 1.583 -8.902) 9.088 6.225 ( 1.594 2.761 -6.482) 7.224 6.317 ( -0.802 -1.389 2.156) 2.687 6.570 ( 0.081 0.140 -1.433) 1.442 6.597 ( 0.221 0.383 6.542) 6.557 6.719 ( 0.182 0.315 16.049) 16.053 6.876 ( 0.750 1.300 13.529) 13.612 7.096 ( -1.732 -2.999 9.338) 9.960 7.511 ( -5.837 -10.111 4.701) 12.586 7.651 ( -4.688 -8.120 13.835) 16.713 7.739 ( -6.033 -10.450 1.396) 12.147 7.917 ( -3.545 -6.140 7.673) 10.447 8.438 ( 4.450 7.707 4.546) 9.994 8.854 ( 3.113 5.392 -2.049) 6.555 9.085 ( -2.272 -3.936 4.418) 6.338 9.266 ( -1.387 -2.403 -1.682) 3.244 9.342 ( 0.232 0.402 4.020) 4.047 9.531 ( 0.053 0.092 -0.382) 0.397 10.450 ( 8.747 15.150 -5.267) 18.269 10.540 ( 9.761 16.907 -5.690) 20.335 11.766 ( -6.335 -10.972 -14.993) 19.629 24.475 ( 0.406 0.703 0.932) 1.236 24.535 ( -0.466 -0.806 0.622) 1.120 26.057 ( -0.006 -0.011 0.542) 0.543 ======================= Grid point 113 (23/72) ======================= q-point: ( 0.33 0.22 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( 17.784 19.526 6.820) 27.277 3.007 ( 19.516 19.621 10.257) 29.514 3.539 ( -25.745 -4.940 12.565) 29.071 3.584 ( -21.214 -17.239 2.849) 27.483 3.842 ( 1.118 -21.445 2.129) 21.580 4.005 ( 10.378 -22.835 12.350) 27.959 5.111 ( -3.477 2.530 -3.276) 5.406 5.321 ( 14.408 16.906 -1.364) 22.254 5.484 ( 0.739 7.534 -6.910) 10.250 5.557 ( -0.881 0.454 -5.492) 5.581 5.593 ( 1.163 5.188 -2.085) 5.711 5.852 ( 6.465 6.360 2.824) 9.498 6.016 ( -3.381 0.593 -3.408) 4.838 6.187 ( -11.082 -2.294 -1.032) 11.364 6.276 ( -0.738 1.226 -2.278) 2.690 6.565 ( -3.153 0.491 4.220) 5.291 6.582 ( 0.025 0.124 -2.729) 2.732 6.727 ( 1.217 -1.776 12.385) 12.571 6.920 ( -0.209 1.917 8.457) 8.674 6.962 ( -7.119 -0.851 6.181) 9.466 7.233 ( -8.518 1.784 10.120) 13.348 7.480 ( -3.173 -3.475 18.096) 18.698 7.754 ( 18.120 -27.700 4.595) 33.417 7.834 ( 0.002 -4.170 7.373) 8.470 8.604 ( 1.616 10.376 4.323) 11.356 8.925 ( -1.459 1.706 -1.067) 2.485 9.004 ( -1.589 -0.281 3.050) 3.451 9.215 ( 0.352 -4.424 -2.067) 4.895 9.350 ( 1.019 -1.239 3.849) 4.170 9.530 ( 0.166 -0.355 -0.826) 0.915 10.574 ( -10.765 23.249 -5.341) 26.171 10.984 ( 19.327 3.712 -7.780) 21.162 11.497 ( -8.034 -13.248 -10.616) 18.781 24.489 ( 0.266 0.670 0.865) 1.126 24.519 ( -0.284 -0.719 0.716) 1.053 26.057 ( -0.002 -0.005 0.549) 0.549 ======================= Grid point 122 (24/72) ======================= q-point: ( 0.33 0.33 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.267 ( -0.000 -0.000 2.023) 2.023 3.377 ( -0.394 -0.682 3.906) 3.985 3.377 ( 0.394 0.682 3.906) 3.985 3.527 ( -0.944 -1.634 13.478) 13.609 3.527 ( 0.944 1.634 13.478) 13.609 3.570 ( 0.000 0.000 9.995) 9.995 5.106 ( -0.000 -0.000 -3.833) 3.833 5.464 ( -2.115 -3.663 -6.689) 7.914 5.464 ( 2.115 3.663 -6.689) 7.914 5.677 ( -0.652 -1.129 -2.267) 2.615 5.677 ( 0.652 1.129 -2.267) 2.615 5.977 ( -0.000 -0.000 -2.589) 2.589 6.130 ( -3.906 -6.765 -0.070) 7.812 6.130 ( 3.906 6.765 -0.070) 7.812 6.285 ( -0.000 -0.000 -0.907) 0.907 6.569 ( -0.251 -0.435 9.183) 9.196 6.569 ( 0.251 0.435 9.183) 9.196 6.668 ( -0.000 -0.000 -4.271) 4.271 6.957 ( -0.058 -0.100 3.933) 3.935 6.957 ( 0.058 0.100 3.933) 3.935 7.309 ( -4.659 -8.070 10.274) 13.870 7.309 ( 4.659 8.070 10.274) 13.870 7.469 ( -0.000 -0.000 21.606) 21.606 7.792 ( -0.000 -0.000 7.210) 7.210 8.811 ( -4.466 -7.735 3.728) 9.679 8.811 ( 4.466 7.735 3.728) 9.679 9.104 ( -3.053 -5.289 -1.971) 6.417 9.104 ( 3.053 5.289 -1.971) 6.417 9.336 ( -0.000 -0.000 3.767) 3.767 9.526 ( -0.000 -0.000 -1.096) 1.096 10.955 ( -5.080 -8.799 -7.342) 12.535 10.955 ( 5.080 8.799 -7.342) 12.535 11.288 ( -0.000 -0.000 -8.513) 8.513 24.504 ( -0.364 -0.631 0.796) 1.079 24.504 ( 0.364 0.631 0.796) 1.079 26.057 ( -0.000 -0.000 0.553) 0.553 ======================= Grid point 182 (25/72) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 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| 1.311 ( 0.000 0.000 32.365) 32.365 1.311 ( 0.000 0.000 32.365) 32.365 2.502 ( 0.000 -0.000 58.541) 58.541 5.001 ( 0.000 0.000 -14.152) 14.152 5.001 ( 0.000 0.000 -14.152) 14.152 5.159 ( 0.000 0.000 -13.564) 13.564 5.159 ( 0.000 -0.000 -13.564) 13.564 5.224 ( 0.000 0.000 28.928) 28.928 5.504 ( 0.000 0.000 -13.975) 13.975 5.504 ( 0.000 -0.000 -13.975) 13.975 5.593 ( -0.000 -0.000 10.030) 10.030 5.790 ( 0.000 0.000 7.689) 7.689 6.080 ( 0.000 0.000 29.465) 29.465 6.484 ( 0.000 0.000 7.270) 7.270 6.484 ( 0.000 0.000 7.270) 7.270 6.809 ( -0.000 0.000 4.368) 4.368 6.809 ( -0.000 0.000 4.368) 4.368 7.212 ( -0.000 0.000 15.799) 15.799 7.212 ( 0.000 0.000 15.799) 15.799 7.776 ( 0.000 -0.000 -7.093) 7.093 8.120 ( 0.000 0.000 -10.548) 10.548 8.237 ( 0.000 -0.000 -3.660) 3.660 8.237 ( 0.000 -0.000 -3.660) 3.660 8.400 ( 0.000 0.000 -6.757) 6.757 8.609 ( 0.000 -0.000 9.195) 9.195 8.609 ( 0.000 0.000 9.195) 9.195 9.067 ( 0.000 -0.000 -1.503) 1.503 9.067 ( 0.000 0.000 -1.503) 1.503 9.297 ( -0.000 0.000 8.771) 8.771 9.297 ( 0.000 0.000 8.771) 8.771 9.756 ( 0.000 0.000 0.098) 0.098 9.756 ( -0.000 0.000 0.098) 0.098 10.406 ( 0.000 -0.000 -6.866) 6.866 24.471 ( 0.000 -0.000 1.810) 1.810 24.601 ( 0.000 0.000 1.117) 1.117 26.078 ( 0.000 0.000 1.093) 1.093 ======================= Grid point 183 (26/72) ======================= q-point: ( 0.11 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 14.264 8.236 27.834) 32.342 1.602 ( 20.112 11.612 27.292) 35.835 2.704 ( 17.231 9.948 52.039) 55.713 4.888 ( -10.049 -5.802 -3.923) 12.249 4.984 ( -1.387 -0.801 -12.782) 12.882 5.087 ( -2.744 -1.584 -4.730) 5.693 5.129 ( -2.126 -1.227 -12.206) 12.450 5.273 ( 1.449 0.837 7.919) 8.094 5.507 ( -1.925 -1.111 -8.849) 9.123 5.570 ( 0.513 0.296 -5.540) 5.572 5.577 ( 2.119 1.223 -4.107) 4.780 5.722 ( -4.752 -2.744 7.031) 8.919 5.946 ( -6.541 -3.777 22.081) 23.338 6.372 ( -12.275 -7.087 5.519) 15.211 6.561 ( -2.906 -1.677 5.036) 6.052 6.691 ( -1.598 -0.922 9.936) 10.106 6.733 ( -1.145 -0.661 8.503) 8.605 7.168 ( -2.619 -1.512 14.970) 15.272 7.228 ( 1.268 0.732 15.919) 15.986 7.624 ( -11.347 -6.551 -3.336) 13.521 7.977 ( -12.996 -7.503 -3.110) 15.325 8.187 ( 3.554 2.052 -3.076) 5.128 8.377 ( 7.804 4.506 -3.657) 9.725 8.428 ( -5.948 -3.434 3.572) 7.742 8.502 ( -6.062 -3.500 11.082) 13.108 8.570 ( -2.736 -1.580 8.983) 9.522 9.046 ( 3.608 2.083 1.149) 4.322 9.173 ( 8.299 4.792 -0.869) 9.623 9.334 ( 4.030 2.326 6.966) 8.377 9.342 ( 3.634 2.098 8.309) 9.308 9.683 ( -1.398 -0.807 0.325) 1.647 9.766 ( 1.754 1.013 -0.963) 2.243 10.884 ( 24.912 14.383 -25.852) 38.675 24.474 ( 0.249 0.144 1.795) 1.817 24.594 ( -0.508 -0.293 1.159) 1.299 26.077 ( -0.088 -0.051 1.099) 1.104 ======================= Grid point 184 (27/72) ======================= q-point: ( 0.22 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 22.097 12.758 19.801) 32.298 2.107 ( 21.114 12.190 24.729) 34.726 3.308 ( 31.682 18.291 36.076) 51.379 4.568 ( -16.074 -9.280 3.927) 18.971 4.902 ( -9.563 -5.521 -9.436) 14.525 4.988 ( -5.042 -2.911 -6.103) 8.435 5.049 ( -4.460 -2.575 -8.247) 9.723 5.239 ( -4.902 -2.830 8.156) 9.927 5.366 ( -9.432 -5.446 -1.390) 10.980 5.490 ( -6.060 -3.499 -4.734) 8.448 5.590 ( -4.277 -2.469 -10.084) 11.229 5.647 ( -0.062 -0.036 -1.517) 1.519 5.858 ( 0.857 0.495 6.398) 6.475 6.090 ( -5.281 -3.049 3.380) 6.972 6.417 ( -3.809 -2.199 5.717) 7.213 6.714 ( 2.077 1.199 9.281) 9.586 6.829 ( 3.424 1.977 16.333) 16.804 7.042 ( -8.417 -4.860 11.391) 14.974 7.247 ( -0.532 -0.307 14.621) 14.634 7.399 ( -4.268 -2.464 5.396) 7.308 7.630 ( -15.076 -8.704 5.307) 18.199 8.187 ( -8.651 -4.995 15.718) 18.624 8.267 ( -0.347 -0.201 3.280) 3.304 8.433 ( -1.374 -0.793 8.237) 8.388 8.527 ( 0.906 0.523 4.361) 4.485 8.570 ( 7.327 4.230 -2.072) 8.710 9.153 ( 4.215 2.434 -2.970) 5.702 9.257 ( -0.313 -0.181 6.001) 6.012 9.426 ( 3.398 1.962 7.297) 8.285 9.499 ( 3.820 2.206 0.288) 4.421 9.686 ( 0.918 0.530 -0.966) 1.434 9.969 ( 17.007 9.819 -6.650) 20.733 11.314 ( 10.456 6.037 -30.222) 32.544 24.482 ( 0.454 0.262 1.748) 1.825 24.579 ( -0.676 -0.390 1.176) 1.411 26.075 ( -0.060 -0.035 1.076) 1.078 ======================= Grid point 185 (28/72) ======================= q-point: ( 0.33 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( 24.342 14.054 13.682) 31.261 2.621 ( 22.577 13.035 20.900) 33.413 4.081 ( 21.311 12.304 18.933) 31.048 4.146 ( -12.753 -7.363 11.336) 18.584 4.458 ( -20.974 -12.110 -0.483) 24.224 4.792 ( -13.611 -7.859 -5.264) 16.575 4.968 ( -1.199 -0.692 -6.597) 6.741 5.081 ( -5.845 -3.375 -1.760) 6.975 5.164 ( -4.387 -2.533 14.749) 15.595 5.355 ( -2.643 -1.526 -10.350) 10.791 5.586 ( 0.902 0.521 -9.267) 9.325 5.664 ( 1.254 0.724 -5.610) 5.794 5.898 ( 0.877 0.506 -7.354) 7.423 6.071 ( 1.704 0.984 1.476) 2.460 6.396 ( -1.207 -0.697 8.416) 8.531 6.627 ( -12.378 -7.146 5.979) 15.493 6.799 ( 1.675 0.967 12.119) 12.273 6.983 ( 0.359 0.207 14.187) 14.193 7.191 ( -4.322 -2.495 14.907) 15.720 7.317 ( -4.751 -2.743 9.435) 10.914 7.376 ( -3.189 -1.841 13.647) 14.135 8.002 ( -6.592 -3.806 16.877) 18.515 8.216 ( -2.870 -1.657 10.158) 10.685 8.445 ( 2.581 1.490 8.409) 8.921 8.581 ( 2.632 1.520 -0.748) 3.130 8.736 ( 5.949 3.435 -0.914) 6.930 9.200 ( -2.154 -1.244 3.366) 4.185 9.233 ( 0.360 0.208 -0.778) 0.882 9.488 ( 1.878 1.084 4.149) 4.682 9.537 ( 0.813 0.469 1.489) 1.760 9.714 ( 1.282 0.740 -1.336) 1.994 10.440 ( 19.815 11.440 -11.158) 25.456 11.414 ( -1.157 -0.668 -24.968) 25.003 24.495 ( 0.554 0.320 1.671) 1.789 24.563 ( -0.673 -0.389 1.221) 1.448 26.074 ( -0.021 -0.012 1.051) 1.052 ======================= Grid point 186 (29/72) ======================= q-point: ( 0.44 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.057 ( 21.040 12.148 11.431) 26.850 3.191 ( 23.446 13.536 12.971) 30.019 3.657 ( -18.559 -10.715 11.540) 24.340 3.840 ( -23.497 -13.566 7.014) 28.024 4.330 ( -8.426 -4.865 -1.227) 9.807 4.818 ( 5.878 3.394 4.085) 7.922 4.970 ( -0.067 -0.039 -8.525) 8.525 5.042 ( 2.249 1.299 13.002) 13.259 5.210 ( 13.050 7.534 5.305) 15.975 5.339 ( 2.408 1.390 -9.996) 10.375 5.563 ( -3.323 -1.918 -6.404) 7.466 5.706 ( 1.244 0.718 -3.195) 3.503 5.903 ( -0.456 -0.263 -12.754) 12.765 5.987 ( -15.410 -8.897 -2.206) 17.930 6.187 ( -2.698 -1.558 2.399) 3.933 6.594 ( 5.295 3.057 11.973) 13.444 6.763 ( -5.972 -3.448 16.938) 18.288 6.947 ( -0.174 -0.101 11.298) 11.300 7.170 ( 1.541 0.890 16.784) 16.878 7.276 ( -0.229 -0.132 9.371) 9.375 7.310 ( -2.418 -1.396 13.867) 14.146 7.883 ( -2.875 -1.660 17.981) 18.285 8.164 ( -1.188 -0.686 11.997) 12.075 8.527 ( 2.944 1.699 8.357) 9.022 8.626 ( 0.956 0.552 -1.575) 1.923 8.836 ( 2.201 1.271 -0.688) 2.633 9.127 ( -2.437 -1.407 6.466) 7.052 9.236 ( -0.225 -0.130 -3.513) 3.522 9.526 ( 1.300 0.751 2.435) 2.861 9.547 ( -0.132 -0.076 1.291) 1.300 9.739 ( 0.621 0.358 -1.121) 1.330 10.844 ( 12.298 7.100 -15.022) 20.672 11.307 ( -6.075 -3.507 -19.118) 20.364 24.507 ( 0.348 0.201 1.584) 1.634 24.549 ( -0.384 -0.222 1.310) 1.383 26.074 ( -0.004 -0.002 1.045) 1.045 ======================= Grid point 192 (30/72) ======================= q-point: ( 0.11 0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 11.024 19.093 22.313) 31.368 1.978 ( 12.424 21.520 25.232) 35.413 3.119 ( 17.080 29.584 40.233) 52.779 4.730 ( -6.280 -10.878 2.791) 12.867 4.842 ( -5.398 -9.349 -6.379) 12.539 5.007 ( -4.249 -7.359 -8.064) 11.715 5.094 ( -3.280 -5.681 -8.147) 10.459 5.293 ( -0.130 -0.224 2.051) 2.067 5.443 ( -2.456 -4.253 -4.996) 7.006 5.518 ( -4.292 -7.434 -2.512) 8.944 5.579 ( 0.180 0.311 -5.946) 5.957 5.687 ( -0.402 -0.697 -1.594) 1.785 5.860 ( -2.182 -3.780 10.891) 11.733 6.151 ( -6.116 -10.593 4.204) 12.934 6.400 ( -5.074 -8.788 5.023) 11.322 6.685 ( 0.631 1.093 8.125) 8.223 6.794 ( 3.091 5.353 16.240) 17.376 7.171 ( 0.148 0.256 14.885) 14.887 7.210 ( -1.965 -3.404 15.812) 16.293 7.438 ( -4.576 -7.926 3.008) 9.633 7.950 ( -4.026 -6.973 2.008) 8.298 8.007 ( -2.566 -4.445 -4.110) 6.576 8.258 ( -5.253 -9.098 14.502) 17.907 8.411 ( -2.723 -4.716 8.063) 9.730 8.460 ( -0.750 -1.300 8.290) 8.425 8.599 ( 2.974 5.152 0.320) 5.958 9.207 ( 3.445 5.966 -1.931) 7.155 9.248 ( 1.498 2.594 3.604) 4.686 9.399 ( 1.518 2.629 7.179) 7.794 9.426 ( 4.250 7.361 2.062) 8.746 9.772 ( 5.519 9.560 -2.693) 11.362 9.800 ( 2.861 4.956 -3.387) 6.649 11.234 ( 8.333 14.433 -30.651) 34.890 24.480 ( 0.235 0.408 1.763) 1.825 24.583 ( -0.378 -0.655 1.173) 1.396 26.075 ( -0.042 -0.073 1.084) 1.087 ======================= Grid point 193 (31/72) ======================= q-point: ( 0.22 0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 19.259 17.059 15.885) 30.237 2.439 ( 15.834 18.624 23.295) 33.767 3.842 ( 24.755 30.818 26.088) 47.362 4.394 ( -18.977 -7.422 6.170) 21.290 4.646 ( -13.267 -18.079 -3.337) 22.671 4.723 ( -0.950 -18.942 0.266) 18.968 4.876 ( -5.948 -15.491 -2.156) 16.733 5.199 ( -7.118 -3.602 -3.603) 8.753 5.339 ( -5.299 1.629 -3.546) 6.581 5.415 ( -5.565 -0.725 -4.378) 7.118 5.574 ( -0.015 0.667 -5.141) 5.184 5.639 ( 1.066 -1.838 -4.344) 4.836 5.845 ( 3.088 -1.295 -2.854) 4.400 6.072 ( 0.355 1.772 0.968) 2.050 6.327 ( 2.240 -3.135 6.695) 7.725 6.725 ( 0.782 1.401 9.031) 9.173 6.843 ( -3.010 -1.296 14.426) 14.794 7.049 ( -6.469 2.203 14.503) 16.032 7.207 ( 1.969 -2.316 15.212) 15.513 7.350 ( -2.958 -2.193 8.964) 9.691 7.594 ( -21.764 3.036 5.760) 22.717 8.049 ( 0.042 -9.598 11.038) 14.627 8.146 ( 6.889 -9.120 7.193) 13.504 8.308 ( 3.639 -11.916 8.657) 15.172 8.462 ( 0.641 3.011 8.473) 9.015 8.709 ( 2.924 4.981 -1.179) 5.895 9.244 ( -2.118 0.325 1.831) 2.818 9.252 ( -1.114 0.240 1.680) 2.030 9.445 ( 2.173 0.259 6.147) 6.525 9.526 ( 1.299 0.706 0.713) 1.641 9.882 ( -4.554 18.496 -4.762) 19.634 10.178 ( 21.374 9.742 -8.521) 24.987 11.408 ( 1.752 1.915 -27.086) 27.210 24.490 ( 0.410 0.486 1.702) 1.817 24.568 ( -0.526 -0.621 1.198) 1.448 26.074 ( -0.025 -0.028 1.058) 1.059 ======================= Grid point 194 (32/72) ======================= q-point: ( 0.33 0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( 22.887 14.233 10.613) 28.966 2.937 ( 19.332 16.833 18.657) 31.705 3.924 ( -21.675 -9.430 8.063) 24.975 4.070 ( -20.592 -17.227 6.263) 27.569 4.301 ( -2.698 -14.915 3.002) 15.451 4.652 ( 10.048 -12.456 6.185) 17.157 4.838 ( 11.380 14.389 7.573) 19.847 5.069 ( -1.158 3.074 -2.534) 4.149 5.290 ( -0.841 -1.069 -7.690) 7.810 5.347 ( -5.123 6.801 -3.706) 9.286 5.561 ( -0.173 -2.212 -3.091) 3.805 5.700 ( 2.670 3.286 -7.703) 8.789 5.887 ( 1.856 -0.418 -10.196) 10.372 6.100 ( -1.853 0.976 -0.168) 2.101 6.294 ( -6.485 -4.071 4.237) 8.751 6.629 ( -7.242 3.077 10.353) 13.004 6.803 ( -0.425 -0.992 13.602) 13.645 7.006 ( -5.670 1.430 13.832) 15.017 7.167 ( -2.640 -0.484 15.350) 15.583 7.267 ( 0.499 -1.769 13.699) 13.822 7.379 ( -6.520 1.403 10.307) 12.277 7.922 ( -3.946 -4.110 16.610) 17.560 8.131 ( 0.603 -5.555 10.972) 12.313 8.342 ( 15.466 -19.687 1.777) 25.098 8.547 ( 1.892 7.381 8.446) 11.375 8.795 ( 1.626 3.267 -1.158) 3.829 9.170 ( -3.878 -2.060 6.314) 7.691 9.229 ( -0.445 -2.021 -3.047) 3.683 9.482 ( 2.221 -0.915 5.413) 5.922 9.533 ( 0.446 -1.196 -0.058) 1.278 9.977 ( -8.066 20.869 -4.957) 22.916 10.643 ( 18.652 8.084 -12.380) 23.802 11.358 ( -4.601 -5.017 -21.233) 22.298 24.503 ( 0.418 0.487 1.616) 1.738 24.553 ( -0.473 -0.545 1.279) 1.468 26.074 ( -0.007 -0.005 1.047) 1.047 ======================= Grid point 195 (33/72) ======================= q-point: ( 0.44 0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.244 ( -0.339 0.587 6.205) 6.242 3.392 ( -1.130 1.957 13.416) 13.605 3.531 ( 0.720 -1.247 8.535) 8.655 3.582 ( 0.529 -0.917 13.660) 13.701 4.132 ( 6.567 -11.375 1.398) 13.209 4.655 ( 10.612 -18.380 5.858) 22.017 4.932 ( -3.380 5.855 -2.374) 7.166 5.267 ( 1.495 -2.589 -9.606) 10.060 5.298 ( -6.483 11.230 1.228) 13.025 5.476 ( -0.056 0.098 -3.941) 3.943 5.504 ( -2.367 4.099 1.565) 4.985 5.775 ( -3.901 6.757 4.796) 9.158 5.890 ( -1.823 3.158 -8.411) 9.168 5.901 ( 0.290 -0.502 -13.448) 13.460 6.201 ( -1.047 1.814 1.562) 2.613 6.646 ( -0.107 0.185 12.186) 12.188 6.733 ( -1.503 2.604 18.134) 18.382 6.959 ( -0.472 0.818 11.024) 11.064 7.164 ( 0.655 -1.135 15.382) 15.437 7.278 ( 0.870 -1.507 16.144) 16.237 7.319 ( -2.104 3.644 9.318) 10.224 7.860 ( 0.502 -0.870 17.384) 17.413 8.104 ( 2.368 -4.101 11.933) 12.838 8.383 ( 12.719 -22.030 1.032) 25.459 8.620 ( -3.567 6.178 8.286) 10.934 8.827 ( -0.853 1.477 -0.975) 1.965 9.111 ( 0.249 -0.432 6.576) 6.594 9.212 ( 1.262 -2.187 -3.545) 4.353 9.499 ( 1.275 -2.208 5.628) 6.179 9.528 ( 0.709 -1.228 -0.864) 1.660 10.014 ( -11.554 20.012 -4.936) 23.629 10.914 ( 0.799 -1.384 -15.602) 15.683 11.230 ( 1.732 -3.000 -17.011) 17.360 24.511 ( -0.122 0.212 1.555) 1.574 24.544 ( 0.128 -0.223 1.345) 1.370 26.074 ( -0.001 0.001 1.046) 1.046 ======================= Grid point 203 (34/72) ======================= q-point: ( 0.22 0.22 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( 11.930 20.664 11.645) 26.550 2.855 ( 12.400 21.477 20.081) 31.910 4.153 ( -13.596 -23.548 -0.124) 27.192 4.169 ( -7.826 -13.556 4.373) 16.252 4.283 ( -7.852 -13.600 11.361) 19.382 4.361 ( -5.421 -9.389 9.442) 14.377 4.807 ( 13.742 23.802 9.419) 29.054 5.112 ( -2.794 -4.840 -6.045) 8.233 5.296 ( -1.319 -2.285 -8.696) 9.087 5.414 ( -1.401 -2.427 -8.655) 9.098 5.597 ( 0.845 1.463 1.677) 2.381 5.662 ( 2.939 5.090 -6.776) 8.970 5.859 ( 1.135 1.966 -8.433) 8.733 6.124 ( 1.134 1.964 -1.428) 2.680 6.307 ( -0.152 -0.263 5.441) 5.450 6.761 ( -2.973 -5.149 13.157) 14.438 6.772 ( 1.224 2.119 10.310) 10.597 7.081 ( 0.403 0.698 18.217) 18.235 7.190 ( 0.137 0.237 15.972) 15.974 7.277 ( -3.367 -5.831 9.900) 11.973 7.622 ( -4.379 -7.585 5.784) 10.496 7.779 ( -3.728 -6.458 2.375) 7.826 8.005 ( -2.556 -4.428 18.549) 19.241 8.124 ( -3.608 -6.250 11.824) 13.852 8.573 ( 4.247 7.356 8.383) 11.934 8.807 ( 2.597 4.497 -2.455) 5.744 9.202 ( -2.180 -3.776 6.713) 8.005 9.218 ( -1.744 -3.021 -2.991) 4.594 9.451 ( 0.175 0.303 6.368) 6.378 9.520 ( -0.472 -0.817 -0.680) 1.163 10.303 ( 8.118 14.060 -8.743) 18.440 10.382 ( 8.744 15.145 -9.176) 19.749 11.373 ( -3.095 -5.360 -22.000) 22.854 24.502 ( 0.361 0.626 1.630) 1.783 24.554 ( -0.409 -0.709 1.267) 1.509 26.074 ( -0.005 -0.009 1.049) 1.049 ======================= Grid point 204 (35/72) ======================= q-point: ( 0.33 0.22 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.090 ( 17.083 14.207 7.126) 23.333 3.306 ( 13.189 17.640 14.622) 26.437 3.649 ( -15.938 -15.046 4.552) 22.386 3.790 ( -16.549 -10.013 7.973) 20.922 3.957 ( -7.127 -12.296 9.933) 17.339 4.261 ( 9.964 -20.833 10.394) 25.324 5.019 ( -2.633 -0.706 -5.450) 6.093 5.234 ( 0.653 1.614 -8.586) 8.760 5.367 ( 1.060 -2.255 -9.060) 9.396 5.455 ( 11.665 19.973 4.210) 23.510 5.613 ( -2.789 5.170 1.380) 6.034 5.806 ( 6.489 8.208 -9.678) 14.253 5.895 ( 0.894 1.452 -8.595) 8.762 6.099 ( -8.455 -0.736 -2.325) 8.800 6.255 ( -4.014 -1.139 3.204) 5.260 6.681 ( -2.661 2.703 13.950) 14.456 6.800 ( -1.413 1.196 14.502) 14.620 7.000 ( -6.462 -3.494 13.487) 15.358 7.154 ( -1.114 -0.341 13.867) 13.916 7.221 ( 2.742 -3.069 16.090) 16.608 7.433 ( -7.197 3.297 9.815) 12.609 7.765 ( 8.002 -14.514 7.160) 18.054 7.963 ( 4.774 -8.444 16.478) 19.121 8.036 ( -0.029 -4.465 11.739) 12.559 8.731 ( 1.605 9.588 7.695) 12.399 8.881 ( -0.216 4.529 -2.844) 5.352 9.107 ( -2.405 -4.061 6.596) 8.110 9.157 ( 0.135 -4.588 -3.319) 5.664 9.457 ( 0.928 -1.250 6.286) 6.475 9.506 ( 0.175 -1.065 -1.520) 1.864 10.425 ( -9.083 20.464 -8.798) 24.056 10.768 ( 15.770 3.689 -12.666) 20.560 11.204 ( -5.432 -9.538 -17.075) 20.299 24.515 ( 0.227 0.596 1.544) 1.670 24.541 ( -0.241 -0.625 1.365) 1.521 26.074 ( -0.001 0.000 1.049) 1.049 ======================= Grid point 213 (36/72) ======================= q-point: ( 0.33 0.33 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.329 ( -0.000 -0.000 3.946) 3.946 3.458 ( -2.835 -4.910 4.938) 7.519 3.458 ( 2.835 4.910 4.938) 7.519 3.795 ( -0.000 -0.000 10.672) 10.672 3.861 ( -3.508 -6.076 15.973) 17.446 3.861 ( 3.508 6.076 15.973) 17.446 4.999 ( -0.000 -0.000 -6.317) 6.317 5.288 ( -1.838 -3.183 -9.972) 10.628 5.288 ( 1.838 3.183 -9.972) 10.628 5.666 ( -0.246 -0.427 0.036) 0.494 5.666 ( 0.246 0.427 0.036) 0.494 5.874 ( -0.000 -0.000 -12.164) 12.164 6.068 ( -2.636 -4.565 -3.748) 6.468 6.068 ( 2.636 4.565 -3.748) 6.468 6.213 ( -0.000 -0.000 3.163) 3.163 6.820 ( 0.000 0.001 14.567) 14.567 6.821 ( -0.168 -0.290 15.314) 15.318 6.821 ( 0.167 0.290 15.314) 15.318 7.165 ( -0.722 -1.251 13.819) 13.895 7.165 ( 0.722 1.251 13.819) 13.895 7.517 ( -3.157 -5.469 9.842) 11.694 7.517 ( 3.157 5.469 9.842) 11.694 7.902 ( -0.000 -0.000 19.846) 19.846 7.990 ( -0.000 -0.000 11.547) 11.547 8.904 ( -2.660 -4.608 3.809) 6.543 8.904 ( 2.660 4.608 3.809) 6.543 9.064 ( -1.409 -2.440 -0.435) 2.850 9.064 ( 1.409 2.440 -0.435) 2.850 9.442 ( -0.000 -0.000 6.395) 6.395 9.495 ( -0.000 -0.000 -1.965) 1.965 10.751 ( -4.129 -7.151 -11.914) 14.496 10.751 ( 4.129 7.151 -11.914) 14.496 11.048 ( 0.000 0.000 -14.387) 14.387 24.527 ( -0.320 -0.555 1.459) 1.593 24.527 ( 0.320 0.555 1.459) 1.593 26.074 ( -0.000 -0.000 1.050) 1.050 ======================= Grid point 273 (37/72) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 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| 1.973 ( 0.000 0.000 32.068) 32.068 1.973 ( 0.000 -0.000 32.068) 32.068 3.655 ( 0.000 0.000 53.511) 53.511 4.710 ( -0.000 0.000 -14.135) 14.135 4.710 ( 0.000 0.000 -14.135) 14.135 4.878 ( -0.000 0.000 -13.073) 13.073 4.878 ( -0.000 0.000 -13.073) 13.073 5.186 ( 0.000 0.000 -16.402) 16.402 5.186 ( 0.000 -0.000 -16.402) 16.402 5.730 ( 0.000 0.000 16.353) 16.353 5.772 ( 0.000 0.000 8.364) 8.364 6.053 ( 0.000 0.000 20.118) 20.118 6.642 ( 0.000 0.000 19.669) 19.669 6.643 ( 0.000 -0.000 7.540) 7.540 6.643 ( 0.000 0.000 7.540) 7.540 6.885 ( 0.000 0.000 2.806) 2.806 6.885 ( -0.000 0.000 2.806) 2.806 7.518 ( 0.000 0.000 13.691) 13.691 7.518 ( -0.000 0.000 13.691) 13.691 7.618 ( 0.000 -0.000 -7.662) 7.662 7.880 ( -0.000 0.000 -12.322) 12.322 8.161 ( 0.000 0.000 -3.526) 3.526 8.161 ( 0.000 -0.000 -3.526) 3.526 8.317 ( 0.000 -0.000 1.361) 1.361 8.802 ( 0.000 0.000 9.030) 9.030 8.802 ( 0.000 0.000 9.030) 9.030 9.035 ( 0.000 0.000 -1.453) 1.453 9.035 ( -0.000 -0.000 -1.453) 1.453 9.485 ( -0.000 0.000 8.981) 8.981 9.485 ( 0.000 0.000 8.981) 8.981 9.761 ( 0.000 0.000 0.349) 0.349 9.761 ( 0.000 0.000 0.349) 0.349 10.223 ( 0.000 0.000 -11.080) 11.080 24.511 ( 0.000 0.000 1.990) 1.990 24.625 ( 0.000 0.000 1.222) 1.222 26.102 ( 0.000 0.000 1.216) 1.216 ======================= Grid point 274 (38/72) ======================= q-point: ( 0.11 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 9.268 5.351 29.722) 31.590 2.184 ( 15.759 9.099 29.184) 34.393 3.753 ( 8.676 5.009 48.822) 49.839 4.681 ( -3.262 -1.884 -11.876) 12.459 4.725 ( 0.430 0.248 -11.940) 11.950 4.855 ( -1.478 -0.853 -13.006) 13.118 4.865 ( -0.417 -0.241 -12.514) 12.523 5.181 ( -0.390 -0.225 -15.683) 15.690 5.212 ( 1.616 0.933 -16.420) 16.526 5.652 ( -9.399 -5.427 5.369) 12.108 5.672 ( -5.230 -3.020 9.900) 11.597 6.025 ( -2.574 -1.486 22.650) 22.845 6.373 ( -14.147 -8.168 12.943) 20.842 6.475 ( -14.884 -8.593 4.238) 17.701 6.657 ( -4.120 -2.379 5.365) 7.170 6.828 ( 0.324 0.187 4.887) 4.902 6.991 ( 7.515 4.339 11.252) 14.209 7.429 ( -7.059 -4.075 7.279) 10.928 7.524 ( -1.789 -1.033 6.888) 7.191 7.546 ( -0.445 -0.257 6.754) 6.773 7.925 ( -2.357 -1.361 -1.868) 3.301 8.142 ( 3.356 1.938 0.219) 3.881 8.300 ( 9.263 5.348 -3.209) 11.166 8.419 ( 3.941 2.275 -1.521) 4.798 8.731 ( -5.054 -2.918 10.402) 11.928 8.769 ( -2.730 -1.576 9.600) 10.104 9.062 ( 1.805 1.042 0.082) 2.086 9.135 ( 9.242 5.336 -2.170) 10.891 9.496 ( 0.823 0.475 8.145) 8.200 9.521 ( 2.604 1.503 8.452) 8.971 9.692 ( -2.689 -1.552 0.478) 3.141 9.751 ( -0.310 -0.179 -0.411) 0.544 10.448 ( 14.122 8.153 -18.457) 24.629 24.514 ( 0.224 0.130 1.978) 1.995 24.620 ( -0.429 -0.248 1.296) 1.388 26.102 ( -0.072 -0.041 1.239) 1.242 ======================= Grid point 275 (39/72) ======================= q-point: ( 0.22 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 15.993 9.233 24.143) 30.396 2.617 ( 18.855 10.886 25.268) 33.354 4.086 ( 18.844 10.880 36.382) 42.393 4.521 ( -10.030 -5.791 -5.756) 12.933 4.691 ( -4.368 -2.522 -9.516) 10.770 4.825 ( -1.217 -0.703 -11.979) 12.061 4.846 ( -2.592 -1.497 -6.972) 7.587 5.156 ( -2.199 -1.270 -15.033) 15.246 5.218 ( -2.993 -1.728 -11.176) 11.698 5.402 ( -8.352 -4.822 -3.308) 10.196 5.497 ( -8.032 -4.637 1.949) 9.477 5.786 ( -16.619 -9.595 8.886) 21.148 6.037 ( -10.962 -6.329 6.113) 14.057 6.237 ( -3.028 -1.748 11.868) 12.373 6.625 ( 1.347 0.778 11.912) 12.013 6.884 ( 3.189 1.841 7.529) 8.381 7.060 ( -8.109 -4.682 1.433) 9.473 7.221 ( -1.839 -1.062 9.304) 9.543 7.510 ( 0.258 0.149 12.915) 12.919 7.578 ( 0.723 0.418 12.536) 12.564 7.805 ( -5.684 -3.282 11.795) 13.499 8.262 ( 4.039 2.332 -2.255) 5.180 8.426 ( -2.340 -1.351 6.489) 7.029 8.522 ( 8.830 5.098 -2.284) 10.448 8.632 ( -1.984 -1.145 11.250) 11.481 8.690 ( -3.264 -1.885 9.568) 10.284 9.110 ( 1.988 1.148 -0.947) 2.483 9.348 ( 4.489 2.592 1.468) 5.388 9.510 ( -0.253 -0.146 3.115) 3.128 9.580 ( 1.655 0.956 4.967) 5.322 9.687 ( 1.657 0.957 1.958) 2.738 9.836 ( 10.630 6.137 -5.753) 13.555 10.754 ( 10.105 5.834 -24.542) 27.175 24.521 ( 0.405 0.234 1.942) 1.998 24.607 ( -0.614 -0.355 1.427) 1.594 26.100 ( -0.064 -0.037 1.271) 1.273 ======================= Grid point 276 (40/72) ======================= q-point: ( 0.33 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.823 ( 19.175 11.070 17.505) 28.225 3.059 ( 18.390 10.617 21.357) 30.117 4.204 ( -15.353 -8.864 0.628) 17.739 4.432 ( -16.700 -9.642 -1.452) 19.338 4.503 ( 3.154 1.821 7.289) 8.148 4.784 ( 5.887 3.399 6.542) 9.435 4.831 ( 2.070 1.195 -2.826) 3.701 5.039 ( -4.905 -2.832 -0.161) 5.666 5.090 ( -3.351 -1.935 -14.618) 15.122 5.291 ( -5.649 -3.261 -3.837) 7.567 5.391 ( 1.918 1.107 -7.997) 8.298 5.552 ( -2.802 -1.618 -5.279) 6.192 5.799 ( -8.304 -4.794 -3.753) 10.297 6.223 ( -0.830 -0.479 13.288) 13.323 6.602 ( -10.241 -5.913 5.824) 13.182 6.802 ( -0.755 -0.436 12.718) 12.748 6.999 ( 4.205 2.428 8.846) 10.091 7.233 ( -0.943 -0.545 8.082) 8.155 7.492 ( -3.002 -1.733 14.903) 15.301 7.563 ( -0.140 -0.081 15.962) 15.963 7.704 ( -2.785 -1.608 17.575) 17.867 8.248 ( -3.958 -2.285 4.408) 6.350 8.412 ( 0.722 0.417 9.243) 9.280 8.626 ( 0.288 0.167 8.660) 8.666 8.648 ( 1.595 0.921 7.562) 7.783 8.716 ( 6.453 3.726 -0.559) 7.472 9.144 ( 0.742 0.429 -2.953) 3.074 9.355 ( -2.428 -1.402 6.826) 7.380 9.495 ( -0.192 -0.111 -1.298) 1.317 9.583 ( -0.885 -0.511 0.356) 1.081 9.743 ( 2.472 1.427 4.582) 5.399 10.195 ( 16.134 9.315 -12.143) 22.238 10.904 ( 2.479 1.432 -24.069) 24.239 24.532 ( 0.484 0.280 1.883) 1.964 24.592 ( -0.596 -0.344 1.540) 1.687 26.099 ( -0.026 -0.015 1.285) 1.286 ======================= Grid point 277 (41/72) ======================= q-point: ( 0.44 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.265 ( 15.880 9.168 10.540) 21.150 3.509 ( 18.970 10.952 16.177) 27.231 3.826 ( -14.213 -8.206 6.488) 17.648 4.003 ( -18.222 -10.520 7.500) 22.337 4.305 ( -8.634 -4.985 -1.023) 10.022 4.804 ( 0.310 0.179 -5.297) 5.309 4.852 ( -3.140 -1.813 -2.189) 4.235 5.067 ( 1.375 0.794 -12.999) 13.095 5.180 ( -3.069 -1.772 -5.745) 6.750 5.345 ( 15.569 8.989 6.435) 19.095 5.478 ( 4.384 2.531 -2.148) 5.499 5.553 ( 2.772 1.600 -10.525) 11.001 5.666 ( -0.043 -0.025 -7.081) 7.081 6.031 ( -17.619 -10.172 6.505) 21.359 6.367 ( -3.321 -1.917 12.751) 13.315 6.915 ( 6.638 3.832 14.848) 16.709 7.051 ( -2.586 -1.493 11.622) 11.999 7.188 ( -0.249 -0.144 12.226) 12.230 7.405 ( -2.912 -1.681 11.203) 11.696 7.590 ( 1.589 0.917 16.503) 16.605 7.650 ( -1.780 -1.028 19.713) 19.819 8.165 ( -2.169 -1.252 8.082) 8.461 8.415 ( -0.205 -0.119 11.753) 11.755 8.632 ( 0.340 0.196 3.240) 3.264 8.720 ( 2.603 1.503 9.695) 10.150 8.827 ( 2.456 1.418 -0.609) 2.900 9.153 ( 0.249 0.144 -3.704) 3.715 9.280 ( -2.745 -1.585 7.734) 8.358 9.513 ( 1.447 0.835 -2.054) 2.647 9.552 ( -1.537 -0.887 -1.765) 2.503 9.786 ( 0.980 0.566 5.056) 5.181 10.516 ( 9.051 5.226 -16.380) 19.431 10.892 ( -2.412 -1.392 -20.684) 20.870 24.542 ( 0.294 0.170 1.814) 1.846 24.580 ( -0.325 -0.187 1.633) 1.676 26.098 ( -0.004 -0.002 1.290) 1.290 ======================= Grid point 283 (42/72) ======================= q-point: ( 0.11 0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 7.763 13.446 26.043) 30.320 2.503 ( 11.128 19.275 26.138) 34.330 3.976 ( 9.693 16.789 40.233) 44.660 4.622 ( -3.004 -5.203 -8.731) 10.599 4.668 ( -2.839 -4.918 -8.677) 10.370 4.801 ( -2.221 -3.847 -11.427) 12.260 4.892 ( 0.421 0.729 -10.093) 10.128 5.143 ( -2.113 -3.660 -14.575) 15.175 5.248 ( 0.792 1.371 -15.338) 15.420 5.463 ( -6.226 -10.783 0.668) 12.469 5.548 ( -4.741 -8.211 3.401) 10.073 5.914 ( -6.775 -11.735 15.520) 20.603 6.103 ( -9.611 -16.647 5.628) 20.030 6.258 ( -3.803 -6.588 8.341) 11.289 6.581 ( -1.238 -2.145 11.234) 11.504 6.848 ( 1.662 2.879 7.520) 8.222 7.086 ( 1.312 2.273 7.481) 7.928 7.417 ( -2.061 -3.569 6.667) 7.838 7.450 ( 0.331 0.572 11.647) 11.666 7.566 ( 0.666 1.154 12.027) 12.100 7.932 ( -0.906 -1.569 -2.530) 3.112 8.030 ( -2.465 -4.269 7.021) 8.579 8.451 ( -0.213 -0.368 3.762) 3.786 8.487 ( 3.821 6.618 -0.344) 7.650 8.662 ( -1.559 -2.700 11.158) 11.585 8.701 ( -2.188 -3.790 8.809) 9.836 9.173 ( 2.432 4.212 -1.108) 4.988 9.263 ( 5.166 8.948 -1.644) 10.462 9.520 ( 1.055 1.827 6.178) 6.528 9.548 ( 0.514 0.891 6.480) 6.562 9.730 ( 3.505 6.071 -0.931) 7.071 9.740 ( 0.428 0.742 -2.231) 2.390 10.683 ( 6.867 11.893 -23.637) 27.337 24.519 ( 0.211 0.366 1.955) 2.000 24.611 ( -0.341 -0.590 1.393) 1.551 26.100 ( -0.042 -0.072 1.264) 1.267 ======================= Grid point 284 (43/72) ======================= q-point: ( 0.22 0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 14.532 12.919 20.465) 28.229 2.911 ( 13.375 16.163 22.931) 31.080 4.361 ( -1.215 2.935 9.208) 9.740 4.436 ( -0.739 3.738 7.326) 8.258 4.555 ( -6.564 -8.469 -2.386) 10.977 4.677 ( 0.755 -9.716 -2.686) 10.109 4.832 ( -2.539 -3.359 -0.207) 4.216 5.041 ( -2.024 -6.175 -11.653) 13.342 5.186 ( -6.423 -3.028 -7.434) 10.280 5.352 ( -1.690 0.529 -9.979) 10.134 5.391 ( -2.912 -4.236 -3.965) 6.492 5.624 ( -8.502 -5.470 0.163) 10.111 5.820 ( -4.418 -11.922 -1.972) 12.867 6.229 ( 0.334 0.897 14.083) 14.115 6.576 ( 1.456 -2.953 12.246) 12.681 6.920 ( 1.191 3.365 9.873) 10.498 7.030 ( -6.237 -0.335 4.933) 7.959 7.325 ( -7.373 7.318 10.547) 14.804 7.510 ( 2.891 -0.265 15.229) 15.503 7.565 ( -1.405 -1.468 12.179) 12.347 7.773 ( -9.329 0.088 12.114) 15.290 8.097 ( 13.448 -13.575 0.251) 19.110 8.399 ( -3.056 -1.710 10.663) 11.223 8.516 ( 0.418 -6.628 9.510) 11.599 8.652 ( 0.599 3.684 9.319) 10.039 8.700 ( 2.641 2.520 1.400) 3.909 9.188 ( -2.319 1.472 -2.594) 3.779 9.373 ( 0.140 0.411 5.115) 5.134 9.528 ( -1.514 1.227 1.730) 2.606 9.580 ( 1.199 -0.420 4.082) 4.275 9.797 ( -0.845 11.427 -2.770) 11.788 9.998 ( 15.711 8.693 -8.364) 19.808 10.872 ( 3.884 4.472 -24.735) 25.434 24.528 ( 0.361 0.432 1.908) 1.989 24.597 ( -0.473 -0.560 1.502) 1.671 26.099 ( -0.029 -0.032 1.282) 1.283 ======================= Grid point 285 (44/72) ======================= q-point: ( 0.33 0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.049 ( 18.086 10.761 14.056) 25.308 3.319 ( 15.085 13.578 18.248) 27.293 4.015 ( -16.650 -10.264 2.774) 19.755 4.175 ( -14.757 -14.253 3.089) 20.747 4.354 ( -8.325 -12.419 1.926) 15.075 4.678 ( 5.170 -10.715 -1.794) 12.032 4.930 ( -4.205 0.184 -2.942) 5.135 5.044 ( -0.383 -1.338 -11.822) 11.903 5.188 ( 16.155 18.947 11.970) 27.627 5.240 ( -3.842 -2.505 -7.046) 8.407 5.446 ( 3.202 3.954 -7.573) 9.124 5.544 ( -0.251 0.421 -8.145) 8.160 5.678 ( -2.222 -4.299 -8.942) 10.167 6.202 ( -6.288 -1.442 10.361) 12.205 6.472 ( -8.752 -3.147 9.413) 13.232 6.915 ( -1.467 6.794 15.239) 16.750 7.046 ( 2.624 1.701 10.986) 11.423 7.254 ( -6.458 2.248 8.979) 11.287 7.457 ( -4.926 -2.086 13.580) 14.596 7.573 ( 2.246 0.722 16.741) 16.906 7.673 ( -2.345 -0.669 17.664) 17.832 8.135 ( 3.950 -9.499 3.297) 10.803 8.360 ( 2.048 -4.004 11.097) 11.974 8.461 ( 4.914 -10.900 9.419) 15.220 8.738 ( 1.760 6.896 9.108) 11.559 8.777 ( 2.717 1.513 -0.189) 3.116 9.152 ( -0.997 -1.587 -3.354) 3.842 9.322 ( -3.633 -1.884 7.621) 8.650 9.512 ( -0.004 -1.280 -0.844) 1.533 9.592 ( -0.189 1.329 3.243) 3.510 9.889 ( -4.143 13.902 -2.776) 14.770 10.371 ( 14.365 7.389 -13.628) 21.135 10.907 ( -1.255 -1.613 -22.048) 22.142 24.540 ( 0.356 0.430 1.842) 1.925 24.583 ( -0.405 -0.475 1.601) 1.719 26.098 ( -0.009 -0.005 1.290) 1.290 ======================= Grid point 286 (45/72) ======================= q-point: ( 0.44 0.11 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.380 ( 0.114 -0.197 7.540) 7.544 3.648 ( 2.263 -3.919 11.950) 12.779 3.745 ( -2.050 3.551 11.858) 12.547 3.809 ( 1.193 -2.066 8.225) 8.564 4.175 ( 3.364 -5.826 2.547) 7.194 4.673 ( 6.521 -11.294 -1.637) 13.144 4.869 ( -1.596 2.764 -3.687) 4.877 5.036 ( 1.789 -3.098 -12.339) 12.847 5.188 ( -0.284 0.493 -10.235) 10.251 5.462 ( -1.481 2.564 -4.455) 5.350 5.531 ( -0.988 1.710 -4.483) 4.899 5.553 ( 0.475 -0.823 -15.624) 15.653 5.831 ( -3.475 6.019 7.697) 10.370 5.896 ( -3.536 6.124 6.817) 9.823 6.379 ( -1.306 2.263 12.832) 13.096 7.002 ( -0.633 1.097 20.350) 20.389 7.032 ( -1.963 3.401 8.262) 9.148 7.207 ( -0.725 1.256 13.860) 13.935 7.391 ( -0.184 0.319 9.711) 9.718 7.605 ( 0.083 -0.143 15.377) 15.377 7.647 ( -0.643 1.114 20.499) 20.539 8.107 ( 3.256 -5.640 5.746) 8.685 8.358 ( 2.467 -4.273 12.155) 13.118 8.459 ( 7.697 -13.331 6.748) 16.808 8.803 ( -3.000 5.196 8.664) 10.539 8.811 ( 0.352 -0.609 -0.808) 1.071 9.136 ( 0.967 -1.675 -3.187) 3.728 9.263 ( 0.091 -0.157 8.096) 8.098 9.505 ( 1.144 -1.982 -1.430) 2.698 9.598 ( -0.977 1.693 3.138) 3.697 9.925 ( -7.594 13.153 -2.939) 15.470 10.576 ( 0.017 -0.030 -16.737) 16.738 10.852 ( 1.166 -2.020 -19.165) 19.307 24.546 ( -0.113 0.195 1.794) 1.808 24.576 ( 0.114 -0.198 1.661) 1.677 26.098 ( -0.002 0.003 1.292) 1.292 ======================= Grid point 294 (46/72) ======================= q-point: ( 0.22 0.22 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 9.191 15.920 15.860) 24.279 3.256 ( 9.756 16.899 18.984) 27.224 4.149 ( -11.420 -19.781 -0.057) 22.841 4.208 ( -8.604 -14.903 0.383) 17.213 4.418 ( -5.162 -8.941 2.584) 10.642 4.502 ( -5.998 -10.389 3.839) 12.596 4.952 ( -1.814 -3.142 -10.066) 10.700 5.057 ( 5.076 8.792 2.306) 10.411 5.160 ( 7.863 13.619 4.749) 16.427 5.249 ( -3.940 -6.825 -6.984) 10.530 5.440 ( 2.787 4.827 -10.027) 11.472 5.553 ( -0.730 -1.264 -6.486) 6.648 5.668 ( -1.612 -2.791 -9.771) 10.289 6.246 ( 0.012 0.021 12.479) 12.479 6.529 ( -1.551 -2.687 10.580) 11.025 7.010 ( 2.575 4.460 12.519) 13.537 7.013 ( -0.188 -0.326 12.145) 12.151 7.431 ( -0.638 -1.105 13.516) 13.576 7.483 ( 0.081 0.141 11.084) 11.086 7.523 ( -1.875 -3.247 14.069) 14.560 7.777 ( -3.294 -5.705 11.234) 13.023 7.846 ( -1.315 -2.277 5.128) 5.763 8.342 ( -2.054 -3.558 13.141) 13.769 8.375 ( -3.376 -5.848 11.997) 13.766 8.757 ( 1.763 3.053 -2.325) 4.223 8.764 ( 3.848 6.666 9.571) 12.282 9.152 ( -1.909 -3.307 -2.919) 4.806 9.350 ( -1.663 -2.881 7.415) 8.127 9.503 ( -1.321 -2.288 -0.913) 2.796 9.588 ( 0.305 0.529 6.573) 6.601 10.109 ( 7.200 12.471 -9.776) 17.405 10.186 ( 7.068 12.242 -9.469) 17.014 10.909 ( -0.686 -1.187 -22.485) 22.527 24.539 ( 0.319 0.552 1.855) 1.962 24.585 ( -0.358 -0.621 1.587) 1.742 26.099 ( -0.006 -0.010 1.290) 1.290 ======================= Grid point 295 (47/72) ======================= q-point: ( 0.33 0.22 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( 12.574 10.388 10.078) 19.172 3.577 ( 6.523 8.246 12.245) 16.140 3.757 ( -7.935 -11.911 5.823) 15.452 3.922 ( -7.665 -7.176 6.542) 12.371 4.158 ( -11.109 -5.399 8.106) 14.774 4.403 ( 7.223 -15.043 4.166) 17.199 4.894 ( -0.757 -2.730 -6.726) 7.298 5.024 ( -2.430 0.569 -11.046) 11.324 5.155 ( 0.480 -4.870 -10.930) 11.976 5.491 ( 2.124 4.551 -15.576) 16.366 5.547 ( 0.179 2.425 -7.472) 7.858 5.564 ( 0.406 1.174 -6.864) 6.975 5.796 ( 12.796 19.498 7.085) 24.374 6.175 ( -10.450 -1.116 9.823) 14.386 6.439 ( -4.093 -1.616 10.686) 11.557 7.033 ( 0.032 4.860 18.399) 19.030 7.097 ( 1.271 3.647 13.355) 13.902 7.282 ( -9.142 -1.171 12.971) 15.912 7.411 ( -2.866 -1.370 10.749) 11.209 7.547 ( 5.130 -5.125 14.279) 16.015 7.692 ( -2.408 2.132 16.497) 16.808 7.877 ( 7.899 -11.601 5.762) 15.172 8.282 ( 0.099 -3.232 12.639) 13.046 8.294 ( 0.449 -4.816 12.937) 13.812 8.816 ( 0.850 2.773 -3.411) 4.477 8.883 ( 0.863 5.224 5.096) 7.349 9.103 ( 0.327 -1.385 0.093) 1.426 9.266 ( -2.510 -3.894 8.467) 9.651 9.469 ( 0.124 -1.892 -1.994) 2.752 9.595 ( 0.532 -0.579 6.835) 6.880 10.230 ( -6.720 16.443 -9.759) 20.267 10.489 ( 11.618 3.717 -13.998) 18.567 10.828 ( -3.069 -5.923 -18.969) 20.108 24.550 ( 0.189 0.529 1.792) 1.878 24.573 ( -0.200 -0.544 1.670) 1.768 26.098 ( -0.001 0.003 1.294) 1.294 ======================= Grid point 304 (48/72) ======================= q-point: ( 0.33 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.425 ( -0.000 -0.000 5.279) 5.279 3.593 ( -2.046 -3.544 8.314) 9.266 3.593 ( 2.046 3.544 8.314) 9.266 3.993 ( -0.000 -0.000 9.013) 9.013 4.125 ( -2.756 -4.773 9.742) 11.193 4.125 ( 2.756 4.773 9.742) 11.193 4.858 ( -0.000 -0.000 -7.150) 7.150 5.067 ( -1.658 -2.871 -11.470) 11.939 5.067 ( 1.658 2.871 -11.470) 11.939 5.534 ( 0.000 0.000 -18.562) 18.562 5.567 ( -0.174 -0.302 -9.910) 9.916 5.567 ( 0.174 0.302 -9.910) 9.916 6.127 ( -3.426 -5.934 9.761) 11.925 6.127 ( 3.426 5.934 9.761) 11.925 6.392 ( -0.000 -0.000 10.710) 10.710 7.150 ( -0.365 -0.632 15.174) 15.192 7.150 ( 0.365 0.632 15.174) 15.192 7.192 ( -0.000 -0.000 21.269) 21.269 7.417 ( -1.299 -2.250 9.013) 9.380 7.417 ( 1.299 2.250 9.013) 9.380 7.746 ( -1.563 -2.707 13.819) 14.168 7.746 ( 1.563 2.707 13.819) 14.168 8.239 ( -0.000 -0.000 12.092) 12.092 8.253 ( -0.000 -0.000 13.722) 13.722 8.887 ( -1.708 -2.958 -4.256) 5.457 8.887 ( 1.708 2.958 -4.256) 5.457 9.161 ( -2.798 -4.846 8.525) 10.197 9.161 ( 2.798 4.846 8.525) 10.197 9.449 ( -0.000 -0.000 -2.427) 2.427 9.587 ( -0.000 -0.000 7.414) 7.414 10.488 ( -3.047 -5.278 -13.299) 14.629 10.488 ( 3.047 5.278 -13.299) 14.629 10.723 ( 0.000 0.000 -16.702) 16.702 24.561 ( -0.282 -0.488 1.735) 1.824 24.561 ( 0.282 0.488 1.735) 1.824 26.098 ( -0.000 -0.000 1.297) 1.297 ======================= Grid point 364 (49/72) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 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| 2.611 ( 0.000 0.000 29.564) 29.564 2.611 ( 0.000 0.000 29.564) 29.564 4.413 ( -0.000 0.000 -15.354) 15.354 4.413 ( -0.000 0.000 -15.354) 15.354 4.647 ( -0.000 0.000 -9.027) 9.027 4.647 ( 0.000 0.000 -9.027) 9.027 4.676 ( -0.000 0.000 45.465) 45.465 4.866 ( -0.000 0.000 -13.618) 13.618 4.866 ( 0.000 0.000 -13.618) 13.618 5.941 ( 0.000 -0.000 7.908) 7.908 5.942 ( 0.000 0.000 6.919) 6.919 6.502 ( 0.000 0.000 19.798) 19.798 6.741 ( 0.000 0.000 -8.937) 8.937 6.777 ( 0.000 0.000 5.399) 5.399 6.777 ( 0.000 0.000 5.399) 5.399 6.920 ( -0.000 0.000 0.610) 0.610 6.920 ( 0.000 0.000 0.610) 0.610 7.464 ( 0.000 0.000 -7.878) 7.878 7.639 ( 0.000 0.000 -10.520) 10.520 7.762 ( 0.000 0.000 9.913) 9.913 7.762 ( -0.000 0.000 9.913) 9.913 8.098 ( 0.000 -0.000 -2.687) 2.687 8.098 ( 0.000 0.000 -2.687) 2.687 8.555 ( 0.000 -0.000 21.093) 21.093 8.947 ( 0.000 0.000 3.697) 3.697 8.947 ( 0.000 0.000 3.697) 3.697 9.025 ( 0.000 0.000 1.689) 1.689 9.025 ( 0.000 0.000 1.689) 1.689 9.648 ( 0.000 0.000 6.573) 6.573 9.648 ( 0.000 0.000 6.573) 6.573 9.769 ( -0.000 0.000 0.369) 0.369 9.769 ( -0.000 0.000 0.369) 0.369 9.947 ( 0.000 0.000 -15.951) 15.951 24.548 ( 0.000 -0.000 1.534) 1.534 24.648 ( 0.000 -0.000 0.940) 0.940 26.125 ( 0.000 -0.000 0.947) 0.947 ======================= Grid point 365 (50/72) ======================= q-point: ( 0.11 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( 6.283 3.628 28.157) 29.077 2.779 ( 12.878 7.435 28.315) 31.982 4.383 ( -0.512 -0.296 -6.903) 6.928 4.425 ( 0.783 0.452 -13.788) 13.818 4.592 ( -2.860 -1.651 -4.208) 5.349 4.621 ( -1.962 -1.133 -9.006) 9.286 4.786 ( 4.022 2.322 14.214) 14.953 4.863 ( -0.400 -0.231 -13.898) 13.906 4.929 ( 6.365 3.675 2.517) 7.768 5.769 ( -12.987 -7.498 5.572) 15.998 5.822 ( -9.184 -5.302 5.702) 12.041 6.430 ( -19.138 -11.049 6.642) 23.075 6.469 ( -13.286 -7.671 1.878) 15.456 6.564 ( -6.440 -3.718 8.094) 10.992 6.742 ( -3.265 -1.885 -0.369) 3.788 6.914 ( 3.570 2.061 3.777) 5.591 7.060 ( 7.305 4.217 -0.272) 8.439 7.433 ( -5.553 -3.206 -2.425) 6.855 7.651 ( 5.431 3.136 3.284) 7.079 7.784 ( 1.870 1.080 10.397) 10.619 7.900 ( 4.913 2.836 0.720) 5.718 8.157 ( 3.912 2.259 -1.625) 4.801 8.258 ( 11.588 6.690 -1.997) 13.529 8.550 ( -0.486 -0.281 17.916) 17.925 8.918 ( -2.705 -1.562 7.686) 8.296 8.941 ( -1.761 -1.017 6.746) 7.046 9.051 ( 2.725 1.573 -0.731) 3.230 9.098 ( 7.202 4.158 -1.251) 8.410 9.643 ( -1.111 -0.641 5.280) 5.433 9.659 ( -1.020 -0.589 3.273) 3.479 9.706 ( -0.101 -0.058 2.121) 2.124 9.749 ( -1.234 -0.713 0.229) 1.443 10.087 ( 8.616 4.974 -16.922) 19.630 24.551 ( 0.209 0.121 1.528) 1.547 24.644 ( -0.319 -0.184 1.005) 1.070 26.125 ( -0.035 -0.020 0.971) 0.972 ======================= Grid point 366 (51/72) ======================= q-point: ( 0.22 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( 11.242 6.490 24.358) 27.601 3.142 ( 15.807 9.126 25.705) 31.526 4.395 ( -3.830 -2.211 -6.670) 8.003 4.442 ( 3.130 1.807 -4.795) 6.004 4.535 ( -1.414 -0.816 -7.980) 8.146 4.571 ( -0.785 -0.453 -11.634) 11.669 4.818 ( -0.564 -0.325 -6.534) 6.566 4.840 ( -1.444 -0.834 -14.103) 14.201 5.145 ( 9.667 5.581 21.213) 23.971 5.413 ( -14.561 -8.407 2.618) 17.016 5.552 ( -12.234 -7.063 3.291) 14.505 5.840 ( -23.477 -13.554 -1.296) 27.139 6.085 ( -16.795 -9.697 -0.759) 19.408 6.542 ( -0.260 -0.150 13.989) 13.992 6.696 ( -1.803 -1.041 -7.351) 7.641 7.034 ( 5.923 3.419 7.271) 9.982 7.093 ( -5.060 -2.921 4.910) 7.632 7.355 ( 1.805 1.042 4.789) 5.223 7.778 ( 3.364 1.942 10.623) 11.311 7.835 ( 1.752 1.011 11.465) 11.643 8.000 ( 3.832 2.212 2.136) 4.914 8.248 ( 2.823 1.630 0.842) 3.367 8.501 ( 7.679 4.433 -0.015) 8.866 8.536 ( 0.234 0.135 10.003) 10.007 8.849 ( -2.276 -1.314 8.662) 9.052 8.877 ( -2.797 -1.615 8.566) 9.155 9.110 ( 1.481 0.855 0.930) 1.947 9.323 ( 8.400 4.850 -2.722) 10.075 9.586 ( -2.117 -1.222 2.202) 3.290 9.624 ( -2.127 -1.228 1.079) 2.682 9.747 ( 3.997 2.308 -2.106) 5.073 9.777 ( 3.295 1.902 4.541) 5.925 10.294 ( 7.981 4.608 -20.440) 22.422 24.558 ( 0.375 0.216 1.511) 1.571 24.634 ( -0.492 -0.284 1.143) 1.276 26.124 ( -0.031 -0.018 1.019) 1.020 ======================= Grid point 367 (52/72) ======================= q-point: ( 0.33 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.204 ( 13.550 7.823 18.921) 24.552 3.495 ( 13.873 8.009 21.099) 26.491 4.206 ( -10.540 -6.085 0.400) 12.177 4.377 ( -8.475 -4.893 -2.716) 10.156 4.487 ( -5.077 -2.931 -4.231) 7.229 4.648 ( 5.010 2.892 -10.817) 12.266 4.774 ( -2.589 -1.495 -11.216) 11.608 4.853 ( 2.666 1.539 -11.581) 11.983 5.078 ( -7.899 -4.560 -2.404) 9.432 5.258 ( -8.580 -4.954 0.774) 9.938 5.419 ( -9.253 -5.342 -4.329) 11.528 5.483 ( 10.890 6.287 19.104) 22.871 5.716 ( -13.644 -7.877 -3.835) 16.215 6.490 ( -6.134 -3.541 9.176) 11.591 6.607 ( -4.250 -2.454 -3.247) 5.884 6.996 ( -1.095 -0.632 3.844) 4.046 7.192 ( 6.802 3.927 9.476) 12.307 7.427 ( 3.126 1.805 12.364) 12.880 7.776 ( -3.348 -1.933 11.833) 12.448 7.871 ( 1.226 0.708 12.598) 12.677 8.063 ( 1.286 0.743 12.551) 12.639 8.263 ( -1.271 -0.734 1.995) 2.477 8.556 ( 2.207 1.274 4.248) 4.954 8.673 ( 6.269 3.620 -0.486) 7.255 8.793 ( -2.722 -1.571 6.923) 7.603 8.860 ( 1.365 0.788 8.854) 8.993 9.119 ( -0.328 -0.189 1.177) 1.236 9.421 ( 1.454 0.839 -1.799) 2.461 9.521 ( -3.443 -1.988 5.127) 6.488 9.570 ( -2.336 -1.349 -0.793) 2.811 9.849 ( 2.601 1.501 4.776) 5.642 9.963 ( 11.668 6.737 -10.012) 16.786 10.442 ( 3.994 2.306 -20.772) 21.277 24.568 ( 0.439 0.253 1.480) 1.564 24.622 ( -0.498 -0.288 1.272) 1.396 26.124 ( -0.008 -0.004 1.058) 1.058 ======================= Grid point 368 (53/72) ======================= q-point: ( 0.44 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.500 ( 9.441 5.451 12.130) 16.309 3.825 ( 13.855 7.999 13.749) 21.095 3.960 ( -7.983 -4.609 6.712) 11.403 4.138 ( -10.956 -6.325 6.243) 14.108 4.292 ( -8.019 -4.630 -0.341) 9.266 4.720 ( 0.567 0.327 -3.867) 3.922 4.763 ( -1.291 -0.745 -9.045) 9.167 4.827 ( 2.230 1.288 -5.916) 6.452 5.001 ( -5.704 -3.293 -9.551) 11.602 5.180 ( 4.958 2.863 -13.121) 14.316 5.301 ( -1.492 -0.861 -10.776) 10.912 5.444 ( -8.740 -5.046 -7.551) 12.604 5.836 ( 16.407 9.472 17.936) 26.088 6.219 ( -14.740 -8.510 9.579) 19.531 6.559 ( -0.665 -0.384 5.023) 5.081 7.005 ( 0.745 0.430 -2.473) 2.619 7.330 ( 3.694 2.133 12.300) 13.019 7.507 ( 4.228 2.441 17.011) 17.698 7.651 ( -6.241 -3.603 12.077) 14.064 7.887 ( 0.220 0.127 12.771) 12.774 8.078 ( 0.217 0.126 19.598) 19.600 8.225 ( -1.197 -0.691 -0.068) 1.384 8.612 ( 1.855 1.071 6.386) 6.735 8.735 ( -1.795 -1.036 5.166) 5.566 8.797 ( 3.269 1.887 -1.622) 4.108 8.894 ( 0.863 0.498 5.063) 5.160 9.112 ( -0.120 -0.069 1.496) 1.502 9.439 ( -1.138 -0.657 5.585) 5.737 9.458 ( 0.301 0.174 -0.785) 0.858 9.515 ( -2.020 -1.166 -1.720) 2.898 9.892 ( 0.936 0.541 4.601) 4.726 10.196 ( 6.211 3.586 -14.247) 15.951 10.483 ( -0.022 -0.013 -18.563) 18.563 24.577 ( 0.256 0.148 1.440) 1.470 24.612 ( -0.270 -0.156 1.361) 1.396 26.123 ( 0.001 0.001 1.077) 1.077 ======================= Grid point 374 (54/72) ======================= q-point: ( 0.11 0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.823 ( 5.381 9.321 25.677) 27.841 3.046 ( 9.415 16.308 26.471) 32.486 4.408 ( 1.676 2.903 -5.446) 6.395 4.434 ( -0.133 -0.231 -10.329) 10.333 4.542 ( -1.501 -2.600 -6.050) 6.754 4.573 ( -1.569 -2.717 -9.561) 10.063 4.832 ( 0.768 1.330 -4.735) 4.977 4.835 ( -1.472 -2.550 -13.799) 14.109 5.084 ( 5.880 10.184 18.975) 22.323 5.514 ( -8.763 -15.177 3.289) 17.831 5.623 ( -7.361 -12.749 3.780) 15.199 6.050 ( -13.616 -23.584 -0.044) 27.232 6.130 ( -11.731 -20.319 -1.280) 23.497 6.540 ( 0.080 0.139 14.786) 14.787 6.676 ( -1.289 -2.233 -5.104) 5.718 6.995 ( 3.284 5.688 6.953) 9.565 7.151 ( 1.890 3.274 4.920) 6.204 7.535 ( 1.997 3.459 1.116) 4.147 7.610 ( 0.212 0.367 3.444) 3.470 7.814 ( 0.988 1.711 11.115) 11.290 7.937 ( 1.015 1.759 3.350) 3.917 8.213 ( 0.561 0.972 5.022) 5.146 8.459 ( 5.457 9.451 -1.912) 11.079 8.550 ( 0.167 0.289 12.035) 12.040 8.877 ( -1.113 -1.927 9.246) 9.510 8.878 ( -2.599 -4.502 7.589) 9.199 9.162 ( 1.893 3.280 0.018) 3.787 9.213 ( 6.170 10.687 -2.716) 12.636 9.618 ( -0.433 -0.750 -0.283) 0.911 9.634 ( -0.884 -1.530 3.945) 4.323 9.717 ( -0.662 -1.147 0.341) 1.368 9.758 ( 2.335 4.045 3.476) 5.822 10.241 ( 4.958 8.588 -19.690) 22.046 24.556 ( 0.196 0.340 1.517) 1.567 24.637 ( -0.268 -0.464 1.104) 1.227 26.124 ( -0.020 -0.035 1.006) 1.007 ======================= Grid point 375 (55/72) ======================= q-point: ( 0.22 0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.063 ( 10.330 9.007 21.312) 25.338 3.383 ( 10.469 12.854 23.096) 28.430 4.329 ( -8.784 -4.279 -2.530) 10.093 4.411 ( -2.092 -6.801 -4.037) 8.181 4.516 ( -2.198 -2.151 -6.854) 7.512 4.582 ( 3.813 1.522 -9.522) 10.369 4.760 ( -1.353 -4.556 -12.573) 13.441 4.857 ( 1.015 2.941 -11.457) 11.872 5.163 ( -7.437 -8.313 2.499) 11.430 5.334 ( -5.438 -3.485 6.374) 9.075 5.391 ( 4.609 2.834 14.508) 15.484 5.575 ( -14.913 -11.370 -4.022) 19.180 5.762 ( -7.251 -17.788 -3.058) 19.451 6.533 ( -1.415 -0.489 12.622) 12.711 6.639 ( -1.344 -2.222 -6.060) 6.593 7.119 ( 0.975 6.067 9.122) 10.999 7.168 ( -2.585 5.534 7.825) 9.927 7.464 ( -6.294 7.431 5.664) 11.266 7.766 ( 10.729 -5.645 6.651) 13.829 7.822 ( -1.951 0.549 11.817) 11.990 7.998 ( 4.535 -0.379 6.780) 8.165 8.199 ( 1.253 -5.049 10.140) 11.397 8.540 ( -1.491 0.682 5.311) 5.559 8.607 ( 4.256 1.961 0.615) 4.727 8.782 ( -1.706 -4.701 7.035) 8.631 8.870 ( 0.568 1.757 9.284) 9.466 9.160 ( -2.526 0.471 0.379) 2.598 9.428 ( 3.824 6.242 0.118) 7.321 9.568 ( -3.191 -2.571 1.434) 4.342 9.619 ( -2.834 3.300 0.690) 4.404 9.780 ( 7.116 2.158 -0.864) 7.486 9.872 ( 5.563 6.410 -2.286) 8.790 10.401 ( 4.219 4.931 -21.038) 22.016 24.564 ( 0.331 0.400 1.494) 1.582 24.626 ( -0.392 -0.468 1.229) 1.372 26.124 ( -0.011 -0.011 1.047) 1.047 ======================= Grid point 376 (56/72) ======================= q-point: ( 0.33 0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.357 ( 12.370 6.904 15.349) 20.887 3.685 ( 10.657 9.365 17.276) 22.355 4.075 ( -10.887 -7.213 3.291) 13.468 4.217 ( -7.598 -9.943 1.847) 12.649 4.376 ( -7.847 -6.513 0.181) 10.200 4.633 ( 4.537 -5.328 -2.834) 7.549 4.739 ( 2.382 -0.465 -13.413) 13.631 4.859 ( -4.938 -2.337 -6.474) 8.471 5.050 ( -1.255 0.400 -11.333) 11.409 5.139 ( -1.910 -4.830 -6.949) 8.675 5.341 ( -4.359 -2.054 -9.636) 10.774 5.501 ( -5.453 -9.691 -7.180) 13.236 5.711 ( 12.522 15.257 21.409) 29.119 6.422 ( -11.232 -1.897 8.190) 14.030 6.589 ( -2.032 0.322 2.197) 3.010 7.086 ( -6.129 6.999 1.505) 9.424 7.290 ( 4.740 5.085 11.077) 13.078 7.482 ( 1.158 3.244 14.128) 14.542 7.725 ( -5.290 -3.605 11.691) 13.329 7.868 ( 3.427 -0.994 10.837) 11.409 8.053 ( 2.268 -0.806 14.601) 14.798 8.176 ( 2.405 -6.593 5.724) 9.057 8.534 ( 2.857 -2.375 5.051) 6.270 8.639 ( 2.013 -6.669 6.373) 9.442 8.761 ( 2.435 -0.804 0.176) 2.570 8.903 ( -0.213 1.646 3.982) 4.314 9.130 ( -0.671 1.329 3.113) 3.450 9.474 ( -1.811 -0.110 6.170) 6.431 9.489 ( -1.411 -2.285 -0.728) 2.783 9.604 ( -4.693 8.013 -1.251) 9.370 9.886 ( 1.547 3.241 1.825) 4.028 10.106 ( 9.703 6.423 -11.729) 16.522 10.476 ( 0.846 0.520 -19.558) 19.583 24.575 ( 0.312 0.397 1.460) 1.545 24.614 ( -0.338 -0.413 1.330) 1.433 26.124 ( -0.001 0.005 1.073) 1.073 ======================= Grid point 377 (57/72) ======================= q-point: ( 0.44 0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.555 ( 0.482 -0.834 9.265) 9.315 3.882 ( 1.648 -2.854 10.483) 10.989 3.940 ( 1.555 -2.693 5.081) 5.957 4.016 ( -0.862 1.493 14.627) 14.729 4.221 ( 0.638 -1.105 1.391) 1.887 4.650 ( 4.212 -7.295 -0.059) 8.424 4.745 ( -0.393 0.681 -10.419) 10.449 4.830 ( 1.425 -2.468 -4.720) 5.514 4.955 ( 0.381 -0.660 -11.798) 11.823 5.186 ( 1.574 -2.727 -16.461) 16.760 5.306 ( -0.471 0.816 -11.245) 11.284 5.375 ( 0.225 -0.390 -8.037) 8.050 6.104 ( -3.135 5.430 15.038) 16.293 6.114 ( -4.631 8.021 11.882) 15.065 6.574 ( -0.850 1.471 5.269) 5.536 7.071 ( -3.241 5.613 -2.552) 6.966 7.370 ( -0.899 1.556 13.571) 13.690 7.562 ( -0.365 0.631 19.962) 19.975 7.594 ( -0.068 0.118 8.769) 8.770 7.891 ( 0.405 -0.702 11.597) 11.625 8.076 ( 0.136 -0.236 20.165) 20.167 8.150 ( 3.540 -6.131 0.748) 7.119 8.576 ( 2.216 -3.838 8.383) 9.482 8.598 ( 4.894 -8.476 5.120) 11.046 8.788 ( 1.194 -2.069 -1.542) 2.843 8.899 ( 0.486 -0.841 -0.829) 1.277 9.146 ( -1.982 3.433 5.532) 6.805 9.435 ( -0.137 0.238 8.408) 8.413 9.471 ( 1.382 -2.393 -1.843) 3.322 9.607 ( -5.548 9.610 -1.699) 11.226 9.916 ( -1.510 2.616 1.615) 3.425 10.249 ( -0.606 1.050 -14.664) 14.714 10.469 ( 0.703 -1.218 -17.558) 17.614 24.580 ( -0.110 0.191 1.432) 1.448 24.608 ( 0.106 -0.184 1.380) 1.397 26.124 ( -0.004 0.006 1.081) 1.081 ======================= Grid point 385 (58/72) ======================= q-point: ( 0.22 0.22 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.269 ( 6.188 10.717 16.788) 20.856 3.640 ( 6.743 11.679 18.564) 22.945 4.155 ( -8.019 -13.890 0.764) 16.057 4.221 ( -5.334 -9.239 1.389) 10.759 4.438 ( -2.638 -4.570 -0.032) 5.277 4.529 ( -3.306 -5.726 -1.291) 6.737 4.707 ( -0.073 -0.127 -13.098) 13.099 4.898 ( -1.816 -3.145 -10.618) 11.222 5.063 ( 1.309 2.267 -11.327) 11.626 5.133 ( -6.254 -10.833 -4.231) 13.205 5.385 ( -3.508 -6.076 -8.499) 11.021 5.478 ( -4.458 -7.722 -7.577) 11.701 5.681 ( 10.257 17.766 22.574) 30.503 6.516 ( -1.026 -1.778 11.651) 11.830 6.611 ( -0.574 -0.995 -2.534) 2.782 7.252 ( 1.440 2.494 9.226) 9.665 7.260 ( 3.692 6.395 11.129) 13.356 7.603 ( -0.601 -1.040 1.450) 1.883 7.618 ( -0.321 -0.556 7.100) 7.129 7.807 ( -1.641 -2.843 12.889) 13.300 8.020 ( 1.262 2.185 10.797) 11.088 8.104 ( -1.710 -2.962 17.277) 17.612 8.520 ( -1.477 -2.558 4.845) 5.674 8.580 ( -2.041 -3.535 6.497) 7.672 8.721 ( -0.221 -0.384 -0.240) 0.504 8.916 ( 0.370 0.640 3.181) 3.265 9.146 ( 0.454 0.787 4.157) 4.255 9.472 ( -1.204 -2.085 0.477) 2.455 9.507 ( -1.415 -2.451 5.115) 5.846 9.706 ( 1.181 2.045 4.567) 5.141 9.916 ( 5.779 10.010 -8.787) 14.519 10.015 ( 4.536 7.856 -6.702) 11.279 10.470 ( 0.746 1.292 -19.894) 19.950 24.574 ( 0.294 0.509 1.470) 1.583 24.615 ( -0.310 -0.537 1.316) 1.454 26.124 ( 0.002 0.004 1.071) 1.071 ======================= Grid point 386 (59/72) ======================= q-point: ( 0.33 0.22 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.483 ( 7.096 4.878 10.059) 13.241 3.826 ( 2.141 1.219 12.092) 12.340 3.889 ( -3.675 -8.531 7.254) 11.786 4.078 ( -1.626 0.363 8.572) 8.732 4.282 ( -9.182 -2.258 4.109) 10.310 4.468 ( 5.241 -9.924 2.592) 11.518 4.728 ( 1.948 -0.690 -9.986) 10.197 4.812 ( -2.142 -1.260 -8.796) 9.140 4.937 ( -3.055 -7.635 -9.569) 12.617 5.138 ( 2.062 1.311 -17.246) 17.419 5.324 ( -0.846 0.167 -11.118) 11.151 5.376 ( -1.455 -2.896 -9.481) 10.020 6.084 ( 11.133 18.709 16.031) 27.037 6.408 ( -11.385 -0.126 10.773) 15.675 6.596 ( -0.228 -0.166 4.112) 4.122 7.234 ( -6.643 6.759 1.671) 9.623 7.385 ( 2.818 3.452 12.457) 13.230 7.545 ( 0.173 2.098 11.682) 11.870 7.627 ( -1.759 -5.282 8.595) 10.240 7.769 ( 5.358 -8.384 10.794) 14.680 8.057 ( 0.779 1.230 13.961) 14.037 8.080 ( 0.214 -1.384 16.945) 17.003 8.477 ( 0.762 -2.859 4.972) 5.786 8.512 ( -0.080 -4.598 8.867) 9.988 8.743 ( 1.959 -0.088 -3.779) 4.258 8.871 ( -1.201 -4.260 -4.509) 6.318 9.218 ( 0.990 6.493 8.934) 11.089 9.426 ( -0.015 -2.576 -1.100) 2.802 9.445 ( -1.996 -2.857 7.735) 8.484 9.725 ( -0.777 2.047 5.564) 5.980 10.041 ( -3.403 10.735 -8.323) 14.003 10.212 ( 7.561 3.481 -12.612) 15.111 10.450 ( -1.339 -3.114 -17.401) 17.728 24.584 ( 0.160 0.492 1.438) 1.529 24.605 ( -0.166 -0.490 1.380) 1.474 26.124 ( 0.001 0.009 1.083) 1.083 ======================= Grid point 395 (60/72) ======================= q-point: ( 0.33 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.535 ( -0.000 -0.000 5.072) 5.072 3.796 ( -0.964 -1.670 11.267) 11.431 3.796 ( 0.964 1.670 11.267) 11.431 4.187 ( -0.000 -0.000 10.412) 10.412 4.275 ( -1.968 -3.408 5.040) 6.394 4.275 ( 1.968 3.408 5.040) 6.394 4.718 ( -0.000 -0.000 -6.125) 6.125 4.824 ( -1.393 -2.413 -11.838) 12.161 4.824 ( 1.393 2.413 -11.838) 12.161 5.152 ( -0.000 -0.000 -18.303) 18.303 5.339 ( -0.585 -1.013 -10.800) 10.863 5.339 ( 0.585 1.013 -10.800) 10.863 6.368 ( -3.188 -5.522 11.748) 13.367 6.368 ( 3.188 5.522 11.748) 13.367 6.579 ( -0.000 -0.000 6.968) 6.968 7.365 ( -2.838 -4.915 4.450) 7.212 7.365 ( 2.838 4.915 4.450) 7.212 7.559 ( -0.809 -1.402 6.639) 6.833 7.559 ( 0.809 1.402 6.639) 6.833 7.664 ( -0.000 -0.000 23.625) 23.625 8.076 ( -0.100 -0.172 17.001) 17.002 8.076 ( 0.100 0.172 17.001) 17.002 8.443 ( -0.000 -0.000 4.328) 4.328 8.463 ( -0.000 -0.000 9.217) 9.217 8.779 ( -1.799 -3.116 -6.083) 7.067 8.779 ( 1.799 3.116 -6.083) 7.067 9.353 ( -2.881 -4.990 9.482) 11.095 9.353 ( 2.881 4.990 9.482) 11.095 9.399 ( -0.000 -0.000 -2.253) 2.253 9.738 ( -0.000 -0.000 7.316) 7.316 10.221 ( -2.125 -3.680 -12.429) 13.136 10.221 ( 2.125 3.680 -12.429) 13.136 10.387 ( 0.000 0.000 -15.575) 15.575 24.594 ( -0.260 -0.451 1.414) 1.507 24.594 ( 0.260 0.451 1.414) 1.507 26.124 ( -0.000 -0.000 1.087) 1.087 ======================= Grid point 455 (61/72) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 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| 3.131 ( 0.000 0.000 18.010) 18.010 3.131 ( -0.000 0.000 18.010) 18.010 4.095 ( 0.000 0.000 -13.020) 13.020 4.095 ( -0.000 0.000 -13.020) 13.020 4.521 ( -0.000 0.000 -3.166) 3.166 4.521 ( -0.000 0.000 -3.166) 3.166 4.671 ( 0.000 -0.000 -4.865) 4.865 4.671 ( 0.000 0.000 -4.865) 4.865 5.461 ( 0.000 0.000 27.384) 27.384 6.040 ( 0.000 0.000 2.566) 2.566 6.092 ( 0.000 -0.000 7.840) 7.840 6.405 ( 0.000 0.000 -20.505) 20.505 6.791 ( 0.000 -0.000 7.567) 7.567 6.864 ( -0.000 0.000 3.176) 3.176 6.864 ( -0.000 0.000 3.176) 3.176 6.911 ( -0.000 0.000 -1.341) 1.341 6.911 ( 0.000 0.000 -1.341) 1.341 7.322 ( -0.000 0.000 -4.452) 4.452 7.477 ( 0.000 0.000 -4.511) 4.511 7.917 ( 0.000 0.000 4.899) 4.899 7.917 ( -0.000 0.000 4.899) 4.899 8.047 ( 0.000 -0.000 -2.210) 2.210 8.047 ( 0.000 0.000 -2.210) 2.210 8.963 ( -0.000 0.000 -0.166) 0.166 8.963 ( -0.000 0.000 -0.166) 0.166 9.052 ( 0.000 0.000 24.306) 24.306 9.085 ( 0.000 0.000 2.109) 2.109 9.085 ( -0.000 0.000 2.109) 2.109 9.571 ( 0.000 0.000 -20.184) 20.184 9.745 ( -0.000 0.000 2.819) 2.819 9.745 ( 0.000 0.000 2.819) 2.819 9.772 ( -0.000 0.000 -0.265) 0.265 9.772 ( -0.000 0.000 -0.265) 0.265 24.570 ( 0.000 0.000 0.575) 0.575 24.662 ( 0.000 -0.000 0.353) 0.353 26.139 ( 0.000 0.000 0.357) 0.357 ======================= Grid point 456 (62/72) ======================= q-point: ( 0.11 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( 4.455 2.572 17.283) 18.032 3.296 ( 12.807 7.394 19.163) 24.205 4.097 ( 0.509 0.294 -14.172) 14.184 4.126 ( 2.630 1.519 -12.477) 12.841 4.493 ( -2.282 -1.317 -2.590) 3.695 4.501 ( -1.601 -0.924 -2.792) 3.348 4.659 ( -1.138 -0.657 -5.243) 5.406 4.668 ( -0.240 -0.139 -5.000) 5.008 5.544 ( 6.451 3.724 26.836) 27.850 5.865 ( -16.431 -9.487 3.919) 19.374 5.909 ( -10.109 -5.837 2.526) 11.943 6.287 ( -7.696 -4.443 -14.352) 16.880 6.467 ( -26.172 -15.110 -0.968) 30.236 6.661 ( -13.158 -7.597 -3.139) 15.514 6.761 ( -1.432 -0.827 5.017) 5.282 6.990 ( 6.587 3.803 3.005) 8.178 7.113 ( 13.319 7.690 3.616) 15.799 7.356 ( -2.172 -1.254 -3.793) 4.547 7.639 ( 9.619 5.553 -1.725) 11.240 7.952 ( 3.011 1.738 5.469) 6.481 7.956 ( 1.930 1.114 2.729) 3.523 8.101 ( 3.599 2.078 -3.001) 5.126 8.218 ( 12.410 7.165 -1.323) 14.390 8.935 ( -2.994 -1.729 9.384) 10.000 9.021 ( 3.003 1.734 1.633) 3.833 9.055 ( -0.324 -0.187 0.879) 0.955 9.058 ( -1.811 -1.046 2.954) 3.620 9.134 ( 6.134 3.542 13.371) 15.132 9.534 ( -2.106 -1.216 -15.335) 15.527 9.725 ( -2.190 -1.264 1.469) 2.924 9.755 ( -0.662 -0.382 1.064) 1.310 9.778 ( 2.439 1.408 2.156) 3.546 9.827 ( 4.118 2.378 -5.484) 7.258 24.573 ( 0.204 0.118 0.573) 0.620 24.659 ( -0.245 -0.141 0.378) 0.472 26.139 ( -0.007 -0.004 0.367) 0.367 ======================= Grid point 457 (63/72) ======================= q-point: ( 0.22 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.336 ( 7.918 4.571 15.157) 17.701 3.653 ( 14.598 8.428 23.225) 28.698 4.150 ( 4.821 2.783 -18.166) 19.000 4.220 ( 5.150 2.973 -10.698) 12.240 4.413 ( -4.369 -2.522 -1.839) 5.370 4.446 ( -3.053 -1.762 -2.111) 4.109 4.613 ( -2.648 -1.529 -6.342) 7.040 4.661 ( -0.298 -0.172 -4.580) 4.593 5.432 ( -17.848 -10.305 1.631) 20.674 5.610 ( -13.973 -8.068 2.749) 16.368 5.737 ( 7.940 4.584 23.643) 25.359 5.800 ( -25.180 -14.537 -1.546) 29.116 6.038 ( -14.718 -8.497 -4.110) 17.485 6.440 ( -4.865 -2.809 -13.548) 14.666 6.727 ( -1.717 -0.991 4.119) 4.571 7.161 ( 6.897 3.982 4.021) 8.921 7.177 ( -6.349 -3.666 2.021) 7.605 7.456 ( 10.806 6.239 4.267) 13.187 7.865 ( 8.243 4.759 -2.214) 9.772 7.984 ( 0.113 0.065 2.657) 2.660 8.054 ( 4.978 2.874 7.400) 9.370 8.196 ( 4.305 2.486 -5.071) 7.102 8.491 ( 9.429 5.444 -0.611) 10.904 8.830 ( -5.355 -3.092 11.404) 12.972 8.959 ( -3.583 -2.069 2.012) 4.601 9.008 ( -2.116 -1.222 2.521) 3.511 9.184 ( 4.384 2.531 6.146) 7.963 9.284 ( 5.134 2.964 1.241) 6.057 9.539 ( 4.184 2.416 -6.631) 8.204 9.647 ( -3.755 -2.168 0.284) 4.345 9.735 ( -1.055 -0.609 0.546) 1.335 9.851 ( 3.251 1.877 2.150) 4.327 9.951 ( 5.972 3.448 -10.589) 12.636 24.580 ( 0.362 0.209 0.569) 0.706 24.651 ( -0.399 -0.230 0.435) 0.633 26.139 ( 0.002 0.001 0.389) 0.389 ======================= Grid point 458 (64/72) ======================= q-point: ( 0.33 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.546 ( 9.113 5.261 11.864) 15.858 3.902 ( 6.384 3.686 16.804) 18.350 4.224 ( -5.234 -3.022 0.261) 6.049 4.338 ( -2.571 -1.484 -2.991) 4.215 4.379 ( 2.967 1.713 -4.432) 5.602 4.384 ( 6.607 3.814 -9.608) 12.268 4.561 ( 0.863 0.498 -11.499) 11.542 4.656 ( 0.012 0.007 -2.735) 2.735 5.060 ( -12.513 -7.224 0.037) 14.449 5.270 ( -13.358 -7.712 1.024) 15.458 5.314 ( -14.683 -8.477 -3.527) 17.317 5.625 ( -14.913 -8.610 -2.261) 17.368 5.979 ( 8.054 4.650 21.640) 23.554 6.377 ( -1.243 -0.718 -13.924) 13.998 6.672 ( -2.858 -1.650 3.674) 4.939 7.018 ( -5.521 -3.188 -0.184) 6.378 7.345 ( 7.610 4.394 4.366) 9.812 7.666 ( 6.192 3.575 8.523) 11.125 7.953 ( -2.396 -1.383 4.929) 5.652 8.013 ( 4.028 2.325 -1.068) 4.772 8.151 ( 2.592 1.497 4.686) 5.560 8.320 ( 5.963 3.443 -1.904) 7.144 8.669 ( 4.410 2.546 1.601) 5.338 8.709 ( -2.774 -1.601 7.823) 8.453 8.877 ( -3.513 -2.028 0.257) 4.064 8.961 ( -1.805 -1.042 1.436) 2.531 9.216 ( -0.125 -0.072 6.694) 6.695 9.368 ( 2.344 1.353 -2.697) 3.821 9.537 ( -3.782 -2.183 -1.189) 4.526 9.645 ( -1.196 -0.690 5.426) 5.599 9.795 ( 8.270 4.775 -6.226) 11.400 9.921 ( 2.402 1.387 1.942) 3.386 10.090 ( 5.039 2.909 -11.425) 12.821 24.589 ( 0.418 0.241 0.561) 0.740 24.641 ( -0.424 -0.245 0.491) 0.694 26.139 ( 0.014 0.008 0.409) 0.410 ======================= Grid point 459 (65/72) ======================= q-point: ( 0.44 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.728 ( 4.831 2.789 8.261) 9.968 4.006 ( 2.496 1.441 3.142) 4.264 4.083 ( -3.669 -2.118 4.221) 5.980 4.235 ( -3.254 -1.879 -0.296) 3.769 4.352 ( -2.969 -1.714 9.330) 9.940 4.546 ( 4.117 2.377 -6.299) 7.891 4.683 ( 5.251 3.032 -3.835) 7.175 4.710 ( 4.225 2.439 -7.221) 8.714 4.858 ( -4.994 -2.883 -2.184) 6.167 4.987 ( -8.314 -4.800 -4.241) 10.495 5.113 ( -3.167 -1.828 -6.124) 7.133 5.321 ( -8.873 -5.123 -3.523) 10.835 6.164 ( 6.550 3.782 12.141) 14.304 6.340 ( -2.554 -1.474 0.531) 2.996 6.609 ( -1.727 -0.997 1.186) 2.320 6.926 ( -1.988 -1.148 -3.481) 4.169 7.509 ( 5.225 3.017 4.646) 7.615 7.727 ( -0.973 -0.562 4.514) 4.651 7.909 ( -0.469 -0.271 10.635) 10.649 8.068 ( 0.885 0.511 2.335) 2.549 8.188 ( 0.789 0.455 0.232) 0.940 8.426 ( 1.894 1.093 10.249) 10.479 8.658 ( 1.370 0.791 -0.103) 1.585 8.778 ( -0.632 -0.365 -0.442) 0.853 8.789 ( -0.809 -0.467 -0.345) 0.996 8.926 ( -0.882 -0.509 0.314) 1.066 9.219 ( 0.258 0.149 5.795) 5.803 9.407 ( 1.064 0.615 -1.253) 1.755 9.466 ( -1.884 -1.088 -2.218) 3.107 9.597 ( -1.607 -0.928 5.452) 5.759 9.960 ( 1.013 0.585 1.542) 1.935 9.966 ( 4.119 2.378 -6.637) 8.165 10.171 ( 1.630 0.941 -10.033) 10.208 24.598 ( 0.237 0.137 0.548) 0.613 24.632 ( -0.233 -0.135 0.529) 0.593 26.139 ( 0.008 0.005 0.420) 0.420 ======================= Grid point 465 (66/72) ======================= q-point: ( 0.11 0.11 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.280 ( 3.734 6.467 15.885) 17.553 3.561 ( 9.242 16.007 22.079) 28.794 4.131 ( 2.163 3.746 -17.274) 17.807 4.182 ( 2.251 3.899 -11.279) 12.144 4.447 ( -1.900 -3.291 -2.001) 4.295 4.456 ( -1.868 -3.235 -2.230) 4.350 4.631 ( -1.241 -2.150 -5.302) 5.854 4.660 ( -0.332 -0.576 -5.405) 5.445 5.553 ( -10.240 -17.736 3.554) 20.786 5.684 ( 4.662 8.075 23.767) 25.531 5.690 ( -8.109 -14.045 2.122) 16.356 6.019 ( -14.940 -25.876 -1.595) 29.922 6.074 ( -9.737 -16.865 -4.970) 20.098 6.446 ( -3.563 -6.171 -12.473) 14.365 6.741 ( -0.621 -1.076 4.538) 4.705 7.118 ( 4.402 7.624 3.970) 9.657 7.307 ( 4.144 7.178 8.654) 11.983 7.469 ( 3.444 5.966 -6.412) 9.411 7.630 ( 0.311 0.538 -0.180) 0.647 7.995 ( 1.570 2.719 6.033) 6.801 8.020 ( 2.211 3.830 3.064) 5.380 8.188 ( 2.368 4.102 -3.566) 5.929 8.421 ( 5.706 9.883 -1.317) 11.488 8.878 ( -2.496 -4.324 12.188) 13.171 8.992 ( -2.337 -4.048 3.093) 5.605 9.011 ( -1.225 -2.122 2.138) 3.251 9.167 ( 6.026 10.437 -1.417) 12.134 9.230 ( 1.982 3.433 10.007) 10.764 9.524 ( 1.059 1.834 -10.296) 10.511 9.667 ( -2.402 -4.160 0.241) 4.810 9.749 ( -0.301 -0.522 1.492) 1.609 9.822 ( 1.650 2.858 2.163) 3.945 9.916 ( 3.308 5.729 -9.573) 11.637 24.578 ( 0.191 0.330 0.571) 0.686 24.653 ( -0.214 -0.372 0.418) 0.599 26.139 ( -0.000 -0.001 0.383) 0.383 ======================= Grid point 466 (67/72) ======================= q-point: ( 0.22 0.11 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.444 ( 7.142 5.633 13.132) 15.975 3.849 ( 6.532 8.758 21.697) 24.292 4.259 ( 1.933 4.987 -9.381) 10.799 4.296 ( 6.121 5.302 -11.684) 14.216 4.356 ( -2.211 -2.073 -4.800) 5.677 4.377 ( -2.260 -4.678 -1.925) 5.541 4.568 ( -2.309 -2.923 -5.489) 6.634 4.649 ( 0.053 -0.836 -5.257) 5.324 5.181 ( -11.649 -12.882 0.486) 17.374 5.372 ( -10.294 -13.802 1.620) 17.294 5.493 ( -16.973 -14.093 -3.007) 22.265 5.679 ( -7.756 -17.685 -0.674) 19.323 5.916 ( 6.174 7.263 21.756) 23.753 6.396 ( -0.232 0.423 -15.326) 15.334 6.709 ( -2.040 -0.855 4.072) 4.634 7.247 ( -13.337 7.571 2.434) 15.529 7.288 ( 4.336 7.017 3.742) 9.057 7.601 ( 5.288 6.320 6.465) 10.474 7.780 ( 14.785 -8.398 -3.094) 17.283 8.013 ( -2.578 3.003 6.094) 7.266 8.132 ( 4.724 3.219 6.256) 8.474 8.254 ( 2.587 1.736 -4.096) 5.146 8.576 ( 4.866 2.139 -0.947) 5.399 8.764 ( -4.605 -4.055 10.711) 12.344 8.892 ( -2.908 -4.871 2.676) 6.272 8.971 ( -1.411 -2.155 0.007) 2.576 9.240 ( -0.922 0.985 6.656) 6.791 9.403 ( 3.826 11.078 -1.761) 11.851 9.563 ( -3.220 -3.556 -0.850) 4.872 9.641 ( 4.909 4.443 0.071) 6.621 9.735 ( 0.708 0.540 -1.577) 1.811 9.888 ( 2.608 1.754 1.420) 3.448 10.045 ( 4.215 5.025 -11.484) 13.225 24.586 ( 0.318 0.388 0.565) 0.756 24.644 ( -0.330 -0.398 0.472) 0.700 26.139 ( 0.009 0.012 0.403) 0.404 ======================= Grid point 467 (68/72) ======================= q-point: ( 0.33 0.11 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.630 ( 7.879 2.530 9.075) 12.282 3.990 ( 2.448 4.535 10.328) 11.542 4.144 ( -6.418 -4.570 2.803) 8.363 4.261 ( -3.255 -4.711 0.893) 5.795 4.383 ( -2.144 -1.341 3.326) 4.178 4.470 ( 6.184 3.379 -8.052) 10.700 4.582 ( 6.298 -0.793 -7.407) 9.754 4.662 ( 2.150 1.110 -8.076) 8.431 4.912 ( -6.364 -6.398 -1.686) 9.180 5.062 ( -9.193 -11.797 -1.382) 15.020 5.181 ( -7.155 -3.888 -4.772) 9.438 5.384 ( -6.683 -11.404 -3.369) 13.641 6.128 ( 6.469 10.062 17.875) 21.508 6.412 ( -2.222 4.270 -8.892) 10.111 6.650 ( -3.180 -0.613 3.212) 4.561 7.074 ( -11.863 6.402 -1.132) 13.528 7.455 ( 5.557 5.779 4.390) 9.140 7.720 ( 2.350 1.316 7.120) 7.612 7.890 ( 6.371 -7.938 2.592) 10.503 8.003 ( -0.121 2.330 4.399) 4.980 8.192 ( -0.280 1.555 3.846) 4.158 8.363 ( 6.649 1.039 3.644) 7.653 8.624 ( 0.467 -3.101 4.778) 5.715 8.691 ( 2.700 -3.456 1.442) 4.616 8.794 ( -2.019 -5.516 0.613) 5.905 8.901 ( -1.591 -5.397 -1.849) 5.922 9.260 ( -0.246 4.635 6.209) 7.752 9.461 ( -1.656 -2.597 -1.047) 3.253 9.531 ( -3.170 10.381 -1.116) 10.911 9.639 ( -3.530 0.317 4.471) 5.706 9.894 ( 7.721 3.754 -4.251) 9.580 9.944 ( 2.054 1.452 -0.536) 2.572 10.145 ( 2.423 1.853 -10.793) 11.215 24.596 ( 0.291 0.385 0.555) 0.735 24.634 ( -0.290 -0.371 0.516) 0.699 26.139 ( 0.010 0.017 0.417) 0.418 ======================= Grid point 468 (69/72) ======================= q-point: ( 0.44 0.11 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.725 ( 1.784 -3.090 5.650) 6.682 4.033 ( -0.656 1.136 3.975) 4.186 4.057 ( 0.344 -0.597 5.565) 5.607 4.206 ( 0.237 -0.411 -2.903) 2.942 4.322 ( 0.376 -0.651 13.510) 13.531 4.562 ( 0.301 -0.521 -5.100) 5.136 4.651 ( 3.319 -5.749 -2.031) 6.942 4.740 ( 1.008 -1.747 -7.389) 7.660 4.779 ( 1.309 -2.268 -1.077) 2.831 4.895 ( 2.138 -3.703 -9.253) 10.193 5.111 ( -0.667 1.156 -6.217) 6.358 5.250 ( 0.714 -1.236 -3.493) 3.773 6.310 ( -4.999 8.659 5.950) 11.635 6.358 ( -2.142 3.710 7.858) 8.950 6.615 ( -0.752 1.303 -0.109) 1.509 6.993 ( -4.158 7.202 -3.441) 9.000 7.560 ( -0.827 1.432 4.849) 5.123 7.718 ( -0.071 0.124 3.074) 3.077 7.901 ( 2.644 -4.580 10.215) 11.503 8.026 ( 0.613 -1.062 2.129) 2.457 8.194 ( -0.413 0.715 2.358) 2.499 8.430 ( 0.285 -0.494 13.176) 13.188 8.655 ( 1.001 -1.734 -1.924) 2.777 8.667 ( 4.035 -6.988 2.934) 8.586 8.740 ( 2.303 -3.989 -3.339) 5.689 8.849 ( 3.275 -5.673 -1.539) 6.729 9.290 ( -3.104 5.377 6.081) 8.691 9.430 ( 1.093 -1.893 -2.049) 2.997 9.558 ( -5.688 9.851 -0.102) 11.376 9.600 ( -1.229 2.129 4.344) 4.991 9.956 ( 0.479 -0.830 1.640) 1.900 10.009 ( -0.786 1.362 -7.312) 7.479 10.171 ( 0.549 -0.951 -9.825) 9.886 24.601 ( -0.111 0.193 0.546) 0.590 24.629 ( 0.103 -0.179 0.536) 0.575 26.140 ( -0.005 0.009 0.422) 0.422 ======================= Grid point 476 (70/72) ======================= q-point: ( 0.22 0.22 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.561 ( 3.085 5.344 9.470) 11.303 3.997 ( 3.349 5.800 14.481) 15.955 4.187 ( -4.890 -8.469 2.425) 10.076 4.260 ( -2.884 -4.995 1.411) 5.938 4.390 ( 2.287 3.961 -6.359) 7.833 4.449 ( 2.236 3.873 -5.564) 7.139 4.496 ( -1.689 -2.926 -3.771) 5.063 4.649 ( 0.613 1.061 -10.012) 10.087 4.939 ( -5.472 -9.477 -1.777) 11.087 5.080 ( -8.085 -14.004 -1.034) 16.204 5.246 ( -5.072 -8.785 -4.113) 10.946 5.361 ( -6.132 -10.621 -3.223) 12.681 6.123 ( 6.824 11.820 19.109) 23.483 6.457 ( 2.773 4.803 -11.772) 13.013 6.681 ( -1.190 -2.062 4.117) 4.756 7.360 ( -0.645 -1.117 2.016) 2.393 7.431 ( 4.032 6.983 4.830) 9.399 7.599 ( -1.060 -1.836 -0.824) 2.274 7.734 ( 1.399 2.423 3.251) 4.289 8.064 ( 0.635 1.099 11.609) 11.678 8.215 ( 3.001 5.198 6.434) 8.799 8.270 ( 0.535 0.926 -3.062) 3.243 8.598 ( 0.214 0.371 -1.873) 1.922 8.656 ( -3.340 -5.786 9.150) 11.330 8.776 ( -3.260 -5.647 2.892) 7.133 8.889 ( -3.493 -6.050 -4.177) 8.139 9.289 ( 2.527 4.376 6.384) 8.142 9.457 ( -2.400 -4.158 -0.629) 4.842 9.628 ( 1.819 3.150 5.736) 6.792 9.756 ( 3.097 5.364 -6.682) 9.111 9.763 ( 3.526 6.107 0.944) 7.114 9.929 ( 1.346 2.331 -1.457) 3.060 10.133 ( 1.650 2.858 -11.051) 11.533 24.595 ( 0.284 0.492 0.559) 0.797 24.635 ( -0.277 -0.479 0.509) 0.752 26.139 ( 0.012 0.020 0.416) 0.417 ======================= Grid point 477 (71/72) ======================= q-point: ( 0.33 0.22 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 446 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.641 ( 2.956 -1.324 4.361) 5.433 4.044 ( -1.497 -2.046 7.739) 8.144 4.064 ( -1.194 -1.006 9.381) 9.510 4.208 ( 0.863 1.817 -0.760) 2.150 4.354 ( -5.126 -1.033 5.153) 7.341 4.506 ( 4.945 -4.918 1.264) 7.087 4.537 ( 3.757 2.665 -6.308) 7.811 4.653 ( 1.699 -1.808 -6.981) 7.409 4.800 ( -6.365 -8.057 -4.260) 11.117 4.838 ( -0.870 -5.423 -8.731) 10.315 5.145 ( -1.954 -0.022 -5.251) 5.603 5.229 ( -1.054 -4.114 -4.100) 5.903 6.375 ( 5.756 11.998 11.193) 17.389 6.536 ( -4.477 7.019 -0.574) 8.345 6.634 ( -0.283 -0.971 1.476) 1.789 7.221 ( -12.024 7.191 -1.184) 14.060 7.565 ( 3.737 3.437 5.138) 7.223 7.650 ( 9.867 -10.802 0.102) 14.631 7.731 ( -1.327 -2.333 2.848) 3.913 8.075 ( -1.263 2.878 14.892) 15.220 8.250 ( -2.977 5.343 1.534) 6.306 8.381 ( 6.703 0.925 8.758) 11.068 8.548 ( -0.699 -5.286 6.087) 8.092 8.611 ( 1.903 -2.384 -1.222) 3.286 8.678 ( -1.238 -4.967 -1.163) 5.249 8.754 ( -1.579 -7.787 -6.050) 9.987 9.381 ( -0.667 2.920 3.449) 4.569 9.402 ( 0.981 1.439 1.533) 2.320 9.603 ( -1.721 -2.162 6.162) 6.754 9.795 ( -4.766 10.291 -0.179) 11.342 9.929 ( 3.005 1.234 -0.551) 3.295 9.999 ( 4.141 2.562 -7.145) 8.647 10.150 ( -0.250 -1.541 -10.271) 10.389 24.605 ( 0.145 0.481 0.550) 0.745 24.625 ( -0.144 -0.462 0.535) 0.721 26.140 ( 0.003 0.015 0.423) 0.424 ======================= Grid point 486 (72/72) ======================= q-point: ( 0.33 0.33 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.615 ( -0.000 -0.000 2.259) 2.259 4.030 ( -0.623 -1.079 10.028) 10.105 4.030 ( 0.623 1.079 10.028) 10.105 4.308 ( -2.503 -4.336 -2.592) 5.638 4.308 ( 2.503 4.336 -2.592) 5.638 4.421 ( 0.000 0.000 11.490) 11.490 4.624 ( -0.000 -0.000 -2.583) 2.583 4.630 ( -0.732 -1.268 -5.209) 5.411 4.630 ( 0.732 1.268 -5.209) 5.411 4.804 ( -0.000 -0.000 -14.402) 14.402 5.169 ( -1.061 -1.838 -4.827) 5.273 5.169 ( 1.061 1.838 -4.827) 5.273 6.551 ( -2.508 -4.344 5.083) 7.141 6.551 ( 2.508 4.344 5.083) 7.141 6.673 ( -0.000 -0.000 2.243) 2.243 7.384 ( -4.914 -8.511 -0.556) 9.843 7.384 ( 4.914 8.511 -0.556) 9.843 7.671 ( -1.873 -3.245 3.165) 4.904 7.671 ( 1.873 3.245 3.165) 4.904 8.102 ( -0.000 -0.000 17.295) 17.295 8.393 ( -1.267 -2.194 12.983) 13.228 8.393 ( 1.267 2.194 12.983) 13.228 8.418 ( 0.000 0.000 -6.360) 6.360 8.598 ( -0.000 -0.000 3.529) 3.529 8.634 ( -1.147 -1.987 -8.138) 8.455 8.634 ( 1.147 1.987 -8.138) 8.455 9.364 ( -0.000 -0.000 -1.011) 1.011 9.524 ( -2.697 -4.671 5.994) 8.064 9.524 ( 2.697 4.671 5.994) 8.064 9.889 ( 0.000 0.000 7.384) 7.384 10.005 ( -1.653 -2.863 -7.237) 7.956 10.005 ( 1.653 2.863 -7.237) 7.956 10.108 ( 0.000 0.000 -10.944) 10.944 24.615 ( -0.252 -0.437 0.545) 0.743 24.615 ( 0.252 0.437 0.545) 0.743 26.140 ( -0.000 -0.000 0.425) 0.425 =================== 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 3/32076 10.0 7073.124 7073.124 6145.988 0.000 -0.000 -0.000 3/32076 20.0 1700.453 1700.453 1523.877 0.000 -0.000 -0.000 3/32076 30.0 378.344 378.344 332.666 0.000 -0.000 -0.000 3/32076 40.0 133.382 133.382 118.443 0.000 -0.000 -0.000 3/32076 50.0 66.225 66.225 59.596 0.000 -0.000 -0.000 3/32076 60.0 40.324 40.324 36.899 -0.000 -0.000 -0.000 3/32076 70.0 27.915 27.915 26.060 -0.000 -0.000 -0.000 3/32076 80.0 21.041 21.041 20.080 -0.000 -0.000 -0.000 3/32076 90.0 16.817 16.817 16.412 -0.000 -0.000 -0.000 3/32076 100.0 14.010 14.010 13.970 -0.000 -0.000 -0.000 3/32076 110.0 12.029 12.029 12.235 -0.000 -0.000 -0.000 3/32076 120.0 10.563 10.563 10.938 -0.000 -0.000 -0.000 3/32076 130.0 9.436 9.436 9.926 -0.000 -0.000 -0.000 3/32076 140.0 8.542 8.542 9.112 -0.000 -0.000 -0.000 3/32076 150.0 7.814 7.814 8.438 -0.000 -0.000 -0.000 3/32076 160.0 7.210 7.210 7.870 -0.000 -0.000 -0.000 3/32076 170.0 6.699 6.699 7.381 -0.000 -0.000 -0.000 3/32076 180.0 6.260 6.260 6.956 -0.000 -0.000 -0.000 3/32076 190.0 5.880 5.880 6.582 -0.000 -0.000 -0.000 3/32076 200.0 5.545 5.545 6.249 -0.000 -0.000 -0.000 3/32076 210.0 5.249 5.249 5.950 -0.000 -0.000 -0.000 3/32076 220.0 4.985 4.985 5.681 -0.000 -0.000 -0.000 3/32076 230.0 4.747 4.747 5.436 -0.000 -0.000 -0.000 3/32076 240.0 4.532 4.532 5.212 -0.000 -0.000 -0.000 3/32076 250.0 4.337 4.337 5.007 -0.000 -0.000 -0.000 3/32076 260.0 4.158 4.158 4.818 -0.000 -0.000 -0.000 3/32076 270.0 3.994 3.994 4.644 -0.000 -0.000 -0.000 3/32076 280.0 3.843 3.843 4.482 -0.000 -0.000 -0.000 3/32076 290.0 3.703 3.703 4.331 -0.000 -0.000 -0.000 3/32076 300.0 3.574 3.574 4.190 -0.000 -0.000 -0.000 3/32076 310.0 3.453 3.453 4.059 -0.000 -0.000 -0.000 3/32076 320.0 3.340 3.340 3.935 -0.000 -0.000 -0.000 3/32076 330.0 3.235 3.235 3.819 -0.000 -0.000 -0.000 3/32076 340.0 3.136 3.136 3.710 -0.000 -0.000 -0.000 3/32076 350.0 3.044 3.044 3.607 -0.000 -0.000 -0.000 3/32076 360.0 2.956 2.956 3.510 -0.000 -0.000 -0.000 3/32076 370.0 2.874 2.874 3.418 -0.000 -0.000 -0.000 3/32076 380.0 2.796 2.796 3.330 -0.000 -0.000 -0.000 3/32076 390.0 2.723 2.723 3.247 -0.000 -0.000 -0.000 3/32076 400.0 2.653 2.653 3.168 -0.000 -0.000 -0.000 3/32076 410.0 2.587 2.587 3.093 -0.000 -0.000 -0.000 3/32076 420.0 2.524 2.524 3.021 -0.000 -0.000 -0.000 3/32076 430.0 2.464 2.464 2.953 -0.000 -0.000 -0.000 3/32076 440.0 2.407 2.407 2.887 -0.000 -0.000 -0.000 3/32076 450.0 2.352 2.352 2.825 -0.000 -0.000 -0.000 3/32076 460.0 2.300 2.300 2.765 -0.000 -0.000 -0.000 3/32076 470.0 2.250 2.250 2.708 -0.000 -0.000 -0.000 3/32076 480.0 2.203 2.203 2.653 -0.000 -0.000 -0.000 3/32076 490.0 2.157 2.157 2.600 -0.000 -0.000 -0.000 3/32076 500.0 2.113 2.113 2.549 -0.000 -0.000 -0.000 3/32076 510.0 2.071 2.071 2.500 -0.000 -0.000 -0.000 3/32076 520.0 2.031 2.031 2.453 -0.000 -0.000 -0.000 3/32076 530.0 1.992 1.992 2.408 -0.000 -0.000 -0.000 3/32076 540.0 1.954 1.954 2.364 -0.000 -0.000 -0.000 3/32076 550.0 1.919 1.919 2.322 -0.000 -0.000 -0.000 3/32076 560.0 1.884 1.884 2.282 -0.000 -0.000 -0.000 3/32076 570.0 1.850 1.850 2.243 -0.000 -0.000 -0.000 3/32076 580.0 1.818 1.818 2.205 -0.000 -0.000 -0.000 3/32076 590.0 1.787 1.787 2.168 -0.000 -0.000 -0.000 3/32076 600.0 1.757 1.757 2.133 -0.000 -0.000 -0.000 3/32076 610.0 1.728 1.728 2.099 -0.000 -0.000 -0.000 3/32076 620.0 1.700 1.700 2.065 -0.000 -0.000 -0.000 3/32076 630.0 1.673 1.673 2.033 -0.000 -0.000 -0.000 3/32076 640.0 1.646 1.646 2.002 -0.000 -0.000 -0.000 3/32076 650.0 1.621 1.621 1.972 -0.000 -0.000 -0.000 3/32076 660.0 1.596 1.596 1.943 -0.000 -0.000 -0.000 3/32076 670.0 1.572 1.572 1.914 -0.000 -0.000 -0.000 3/32076 680.0 1.549 1.549 1.886 -0.000 -0.000 -0.000 3/32076 690.0 1.526 1.526 1.860 -0.000 -0.000 -0.000 3/32076 700.0 1.504 1.504 1.833 -0.000 -0.000 -0.000 3/32076 710.0 1.483 1.483 1.808 -0.000 -0.000 -0.000 3/32076 720.0 1.462 1.462 1.783 -0.000 -0.000 -0.000 3/32076 730.0 1.442 1.442 1.759 -0.000 -0.000 -0.000 3/32076 740.0 1.422 1.422 1.736 -0.000 -0.000 -0.000 3/32076 750.0 1.403 1.403 1.713 -0.000 -0.000 -0.000 3/32076 760.0 1.385 1.385 1.691 -0.000 -0.000 -0.000 3/32076 770.0 1.367 1.367 1.669 -0.000 -0.000 -0.000 3/32076 780.0 1.349 1.349 1.648 -0.000 -0.000 -0.000 3/32076 790.0 1.332 1.332 1.628 -0.000 -0.000 -0.000 3/32076 800.0 1.315 1.315 1.608 -0.000 -0.000 -0.000 3/32076 810.0 1.299 1.299 1.588 -0.000 -0.000 -0.000 3/32076 820.0 1.283 1.283 1.569 -0.000 -0.000 -0.000 3/32076 830.0 1.267 1.267 1.551 -0.000 -0.000 -0.000 3/32076 840.0 1.252 1.252 1.532 -0.000 -0.000 -0.000 3/32076 850.0 1.237 1.237 1.515 -0.000 -0.000 -0.000 3/32076 860.0 1.223 1.223 1.497 -0.000 -0.000 -0.000 3/32076 870.0 1.209 1.209 1.480 -0.000 -0.000 -0.000 3/32076 880.0 1.195 1.195 1.464 -0.000 -0.000 -0.000 3/32076 890.0 1.182 1.182 1.448 -0.000 -0.000 -0.000 3/32076 900.0 1.168 1.168 1.432 -0.000 -0.000 -0.000 3/32076 910.0 1.156 1.156 1.416 -0.000 -0.000 -0.000 3/32076 920.0 1.143 1.143 1.401 -0.000 -0.000 -0.000 3/32076 930.0 1.131 1.131 1.386 -0.000 -0.000 -0.000 3/32076 940.0 1.119 1.119 1.372 -0.000 -0.000 -0.000 3/32076 950.0 1.107 1.107 1.357 -0.000 -0.000 -0.000 3/32076 960.0 1.095 1.095 1.343 -0.000 -0.000 -0.000 3/32076 970.0 1.084 1.084 1.330 -0.000 -0.000 -0.000 3/32076 980.0 1.073 1.073 1.316 -0.000 -0.000 -0.000 3/32076 990.0 1.062 1.062 1.303 -0.000 -0.000 -0.000 3/32076 1000.0 1.051 1.051 1.290 -0.000 -0.000 -0.000 3/32076 Thermal conductivity related properties were written into "kappa-m9911.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:08:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|