----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:23:18]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.043551788498753 0.000000000000000 0.000000000000000 b -4.521775894249377 7.831945589280115 0.000000000000000 c 0.000000000000000 0.000000000000000 4.923504140000000 Atomic positions (fractional): *1 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 2 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 *3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 *4 I 0.40561634206088 0.40561634206088 0.00000000000000 126.904 *5 I 0.74983244523124 0.74983244523124 0.50000000000000 126.904 6 I 0.59438365793912 0.00000000000000 0.00000000000000 126.904 7 I 0.00000000000000 0.25016755476876 0.50000000000000 126.904 8 I 0.25016755476876 0.00000000000000 0.50000000000000 126.904 9 I 0.00000000000000 0.59438365793912 0.00000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.043551788498753 0.000000000000000 0.000000000000000 b -4.521775894249377 7.831945589280115 0.000000000000000 c 0.000000000000000 0.000000000000000 4.923504140000000 Atomic positions (fractional): *1 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 1 2 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 2 *3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 *4 I 0.40561634206088 0.40561634206088 0.00000000000000 126.904 > 4 *5 I 0.74983244523124 0.74983244523124 0.50000000000000 126.904 > 5 6 I 0.59438365793912 0.00000000000000 0.00000000000000 126.904 > 6 7 I 0.00000000000000 0.25016755476876 0.50000000000000 126.904 > 7 8 I 0.25016755476876 0.00000000000000 0.50000000000000 126.904 > 8 9 I 0.00000000000000 0.59438365793912 0.00000000000000 126.904 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.087103576997507 0.000000000000000 0.000000000000000 b -9.043551788498753 15.663891178560229 0.000000000000000 c 0.000000000000000 0.000000000000000 19.694016560000001 Atomic positions (fractional): *1 Ba 0.16666666666667 0.33333333333333 0.12500000000000 137.327 > 1 2 Ba 0.66666666666667 0.33333333333333 0.12500000000000 137.327 > 1 3 Ba 0.16666666666667 0.83333333333333 0.12500000000000 137.327 > 1 4 Ba 0.66666666666667 0.83333333333333 0.12500000000000 137.327 > 1 5 Ba 0.16666666666667 0.33333333333333 0.37500000000000 137.327 > 1 6 Ba 0.66666666666667 0.33333333333333 0.37500000000000 137.327 > 1 7 Ba 0.16666666666667 0.83333333333333 0.37500000000000 137.327 > 1 8 Ba 0.66666666666667 0.83333333333333 0.37500000000000 137.327 > 1 9 Ba 0.16666666666667 0.33333333333333 0.62500000000000 137.327 > 1 10 Ba 0.66666666666667 0.33333333333333 0.62500000000000 137.327 > 1 11 Ba 0.16666666666667 0.83333333333333 0.62500000000000 137.327 > 1 12 Ba 0.66666666666667 0.83333333333333 0.62500000000000 137.327 > 1 13 Ba 0.16666666666667 0.33333333333333 0.87500000000000 137.327 > 1 14 Ba 0.66666666666667 0.33333333333333 0.87500000000000 137.327 > 1 15 Ba 0.16666666666667 0.83333333333333 0.87500000000000 137.327 > 1 16 Ba 0.66666666666667 0.83333333333333 0.87500000000000 137.327 > 1 17 Ba 0.33333333333333 0.16666666666667 0.12500000000000 137.327 > 2 18 Ba 0.83333333333333 0.16666666666667 0.12500000000000 137.327 > 2 19 Ba 0.33333333333333 0.66666666666667 0.12500000000000 137.327 > 2 20 Ba 0.83333333333333 0.66666666666667 0.12500000000000 137.327 > 2 21 Ba 0.33333333333333 0.16666666666667 0.37500000000000 137.327 > 2 22 Ba 0.83333333333333 0.16666666666667 0.37500000000000 137.327 > 2 23 Ba 0.33333333333333 0.66666666666667 0.37500000000000 137.327 > 2 24 Ba 0.83333333333333 0.66666666666667 0.37500000000000 137.327 > 2 25 Ba 0.33333333333333 0.16666666666667 0.62500000000000 137.327 > 2 26 Ba 0.83333333333333 0.16666666666667 0.62500000000000 137.327 > 2 27 Ba 0.33333333333333 0.66666666666667 0.62500000000000 137.327 > 2 28 Ba 0.83333333333333 0.66666666666667 0.62500000000000 137.327 > 2 29 Ba 0.33333333333333 0.16666666666667 0.87500000000000 137.327 > 2 30 Ba 0.83333333333333 0.16666666666667 0.87500000000000 137.327 > 2 31 Ba 0.33333333333333 0.66666666666667 0.87500000000000 137.327 > 2 32 Ba 0.83333333333333 0.66666666666667 0.87500000000000 137.327 > 2 *33 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 34 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 3 35 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 3 36 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 3 37 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 3 38 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 3 39 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 3 40 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 3 41 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 3 42 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 3 43 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 3 44 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 3 45 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 3 46 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 3 47 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 3 48 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 3 *49 I 0.20280817103044 0.20280817103044 0.00000000000000 126.904 > 4 50 I 0.70280817103044 0.20280817103044 0.00000000000000 126.904 > 4 51 I 0.20280817103044 0.70280817103044 0.00000000000000 126.904 > 4 52 I 0.70280817103044 0.70280817103044 0.00000000000000 126.904 > 4 53 I 0.20280817103044 0.20280817103044 0.25000000000000 126.904 > 4 54 I 0.70280817103044 0.20280817103044 0.25000000000000 126.904 > 4 55 I 0.20280817103044 0.70280817103044 0.25000000000000 126.904 > 4 56 I 0.70280817103044 0.70280817103044 0.25000000000000 126.904 > 4 57 I 0.20280817103044 0.20280817103044 0.50000000000000 126.904 > 4 58 I 0.70280817103044 0.20280817103044 0.50000000000000 126.904 > 4 59 I 0.20280817103044 0.70280817103044 0.50000000000000 126.904 > 4 60 I 0.70280817103044 0.70280817103044 0.50000000000000 126.904 > 4 61 I 0.20280817103044 0.20280817103044 0.75000000000000 126.904 > 4 62 I 0.70280817103044 0.20280817103044 0.75000000000000 126.904 > 4 63 I 0.20280817103044 0.70280817103044 0.75000000000000 126.904 > 4 64 I 0.70280817103044 0.70280817103044 0.75000000000000 126.904 > 4 *65 I 0.37491622261562 0.37491622261562 0.12500000000000 126.904 > 5 66 I 0.87491622261562 0.37491622261562 0.12500000000000 126.904 > 5 67 I 0.37491622261562 0.87491622261562 0.12500000000000 126.904 > 5 68 I 0.87491622261562 0.87491622261562 0.12500000000000 126.904 > 5 69 I 0.37491622261562 0.37491622261562 0.37500000000000 126.904 > 5 70 I 0.87491622261562 0.37491622261562 0.37500000000000 126.904 > 5 71 I 0.37491622261562 0.87491622261562 0.37500000000000 126.904 > 5 72 I 0.87491622261562 0.87491622261562 0.37500000000000 126.904 > 5 73 I 0.37491622261562 0.37491622261562 0.62500000000000 126.904 > 5 74 I 0.87491622261562 0.37491622261562 0.62500000000000 126.904 > 5 75 I 0.37491622261562 0.87491622261562 0.62500000000000 126.904 > 5 76 I 0.87491622261562 0.87491622261562 0.62500000000000 126.904 > 5 77 I 0.37491622261562 0.37491622261562 0.87500000000000 126.904 > 5 78 I 0.87491622261562 0.37491622261562 0.87500000000000 126.904 > 5 79 I 0.37491622261562 0.87491622261562 0.87500000000000 126.904 > 5 80 I 0.87491622261562 0.87491622261562 0.87500000000000 126.904 > 5 81 I 0.29719182896956 0.00000000000000 0.00000000000000 126.904 > 6 82 I 0.79719182896956 0.00000000000000 0.00000000000000 126.904 > 6 83 I 0.29719182896956 0.50000000000000 0.00000000000000 126.904 > 6 84 I 0.79719182896956 0.50000000000000 0.00000000000000 126.904 > 6 85 I 0.29719182896956 0.00000000000000 0.25000000000000 126.904 > 6 86 I 0.79719182896956 0.00000000000000 0.25000000000000 126.904 > 6 87 I 0.29719182896956 0.50000000000000 0.25000000000000 126.904 > 6 88 I 0.79719182896956 0.50000000000000 0.25000000000000 126.904 > 6 89 I 0.29719182896956 0.00000000000000 0.50000000000000 126.904 > 6 90 I 0.79719182896956 0.00000000000000 0.50000000000000 126.904 > 6 91 I 0.29719182896956 0.50000000000000 0.50000000000000 126.904 > 6 92 I 0.79719182896956 0.50000000000000 0.50000000000000 126.904 > 6 93 I 0.29719182896956 0.00000000000000 0.75000000000000 126.904 > 6 94 I 0.79719182896956 0.00000000000000 0.75000000000000 126.904 > 6 95 I 0.29719182896956 0.50000000000000 0.75000000000000 126.904 > 6 96 I 0.79719182896956 0.50000000000000 0.75000000000000 126.904 > 6 97 I 0.00000000000000 0.12508377738438 0.12500000000000 126.904 > 7 98 I 0.50000000000000 0.12508377738438 0.12500000000000 126.904 > 7 99 I 0.00000000000000 0.62508377738438 0.12500000000000 126.904 > 7 100 I 0.50000000000000 0.62508377738438 0.12500000000000 126.904 > 7 101 I 0.00000000000000 0.12508377738438 0.37500000000000 126.904 > 7 102 I 0.50000000000000 0.12508377738438 0.37500000000000 126.904 > 7 103 I 0.00000000000000 0.62508377738438 0.37500000000000 126.904 > 7 104 I 0.50000000000000 0.62508377738438 0.37500000000000 126.904 > 7 105 I 0.00000000000000 0.12508377738438 0.62500000000000 126.904 > 7 106 I 0.50000000000000 0.12508377738438 0.62500000000000 126.904 > 7 107 I 0.00000000000000 0.62508377738438 0.62500000000000 126.904 > 7 108 I 0.50000000000000 0.62508377738438 0.62500000000000 126.904 > 7 109 I 0.00000000000000 0.12508377738438 0.87500000000000 126.904 > 7 110 I 0.50000000000000 0.12508377738438 0.87500000000000 126.904 > 7 111 I 0.00000000000000 0.62508377738438 0.87500000000000 126.904 > 7 112 I 0.50000000000000 0.62508377738438 0.87500000000000 126.904 > 7 113 I 0.12508377738438 0.00000000000000 0.12500000000000 126.904 > 8 114 I 0.62508377738438 0.00000000000000 0.12500000000000 126.904 > 8 115 I 0.12508377738438 0.50000000000000 0.12500000000000 126.904 > 8 116 I 0.62508377738438 0.50000000000000 0.12500000000000 126.904 > 8 117 I 0.12508377738438 0.00000000000000 0.37500000000000 126.904 > 8 118 I 0.62508377738438 0.00000000000000 0.37500000000000 126.904 > 8 119 I 0.12508377738438 0.50000000000000 0.37500000000000 126.904 > 8 120 I 0.62508377738438 0.50000000000000 0.37500000000000 126.904 > 8 121 I 0.12508377738438 0.00000000000000 0.62500000000000 126.904 > 8 122 I 0.62508377738438 0.00000000000000 0.62500000000000 126.904 > 8 123 I 0.12508377738438 0.50000000000000 0.62500000000000 126.904 > 8 124 I 0.62508377738438 0.50000000000000 0.62500000000000 126.904 > 8 125 I 0.12508377738438 0.00000000000000 0.87500000000000 126.904 > 8 126 I 0.62508377738438 0.00000000000000 0.87500000000000 126.904 > 8 127 I 0.12508377738438 0.50000000000000 0.87500000000000 126.904 > 8 128 I 0.62508377738438 0.50000000000000 0.87500000000000 126.904 > 8 129 I 0.00000000000000 0.29719182896956 0.00000000000000 126.904 > 9 130 I 0.50000000000000 0.29719182896956 0.00000000000000 126.904 > 9 131 I 0.00000000000000 0.79719182896956 0.00000000000000 126.904 > 9 132 I 0.50000000000000 0.79719182896956 0.00000000000000 126.904 > 9 133 I 0.00000000000000 0.29719182896956 0.25000000000000 126.904 > 9 134 I 0.50000000000000 0.29719182896956 0.25000000000000 126.904 > 9 135 I 0.00000000000000 0.79719182896956 0.25000000000000 126.904 > 9 136 I 0.50000000000000 0.79719182896956 0.25000000000000 126.904 > 9 137 I 0.00000000000000 0.29719182896956 0.50000000000000 126.904 > 9 138 I 0.50000000000000 0.29719182896956 0.50000000000000 126.904 > 9 139 I 0.00000000000000 0.79719182896956 0.50000000000000 126.904 > 9 140 I 0.50000000000000 0.79719182896956 0.50000000000000 126.904 > 9 141 I 0.00000000000000 0.29719182896956 0.75000000000000 126.904 > 9 142 I 0.50000000000000 0.29719182896956 0.75000000000000 126.904 > 9 143 I 0.00000000000000 0.79719182896956 0.75000000000000 126.904 > 9 144 I 0.50000000000000 0.79719182896956 0.75000000000000 126.904 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8429883 -0.0000000 0.0000000 0.0000000 4.8429883 0.0000000 0.0000000 0.0000000 4.6034315 -------------------------- Born effective charges -------------------------- 1 Ba 2.9171600 -0.0416666 0.0000000 0.0416666 2.9171600 0.0000000 0.0000000 0.0000000 2.4136632 2 Ba 2.9171600 0.0416666 0.0000000 -0.0416666 2.9171600 0.0000000 0.0000000 0.0000000 2.4136632 3 Sr 2.5284757 -0.0000000 0.0000000 0.0000000 2.5284757 0.0000000 0.0000000 0.0000000 2.9379396 4 I -1.5258991 0.2389390 0.0000000 0.2389390 -1.2499961 0.0000000 0.0000000 0.0000000 -1.4156243 5 I -1.3428642 -0.0983577 0.0000000 -0.0983577 -1.4564379 0.0000000 0.0000000 0.0000000 -1.1727976 6 I -1.1120446 0.0000000 0.0000000 0.0000000 -1.6638506 0.0000000 0.0000000 0.0000000 -1.4156243 7 I -1.3428642 0.0983577 0.0000000 0.0983577 -1.4564379 0.0000000 0.0000000 0.0000000 -1.1727976 8 I -1.5132247 -0.0000000 0.0000000 0.0000000 -1.2860774 0.0000000 0.0000000 0.0000000 -1.1727976 9 I -1.5258991 -0.2389390 0.0000000 -0.2389390 -1.2499961 0.0000000 0.0000000 0.0000000 -1.4156243 ---------------------------------------------------------------------------- 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: 6426/6426 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 582 Number of blocks in projector: 312 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 27 --- Eigsh_solver_block: 1 / 27 --- Block_size: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 27 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 3 / 27 --- Block_size: 107 Use standard eigh solver. --- Eigsh_solver_block: 4 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 17 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 18 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 19 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 20 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 21 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 22 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 23 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 24 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 25 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 26 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 27 / 27 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (582, 571), 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 |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (107, 103), data: True |-- (133, 133), data: True |-- (318, 311), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.019 Solver_block: 100 / 160 - Time: 0.570 Solver_block: 160 / 160 - Time: 0.383 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.977 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 6426/6426 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 582 Number of blocks in projector: 312 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 27 --- Eigsh_solver_block: 1 / 27 --- Block_size: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 27 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 3 / 27 --- Block_size: 107 Use standard eigh solver. --- Eigsh_solver_block: 4 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 17 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 18 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 19 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 20 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 21 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 22 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 23 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 24 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 25 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 26 / 27 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 27 / 27 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (582, 571), 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 |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (107, 103), data: True |-- (133, 133), data: True |-- (318, 311), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 00:23:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:23:29]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.043551788498753 0.000000000000000 0.000000000000000 b -4.521775894249377 7.831945589280115 0.000000000000000 c 0.000000000000000 0.000000000000000 4.923504140000000 Atomic positions (fractional): 1 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 2 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 4 I 0.40561634206088 0.40561634206088 0.00000000000000 126.904 5 I 0.74983244523124 0.74983244523124 0.50000000000000 126.904 6 I 0.59438365793912 0.00000000000000 0.00000000000000 126.904 7 I 0.00000000000000 0.25016755476876 0.50000000000000 126.904 8 I 0.25016755476876 0.00000000000000 0.50000000000000 126.904 9 I 0.00000000000000 0.59438365793912 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.087103576997507 0.000000000000000 0.000000000000000 b -9.043551788498753 15.663891178560229 0.000000000000000 c 0.000000000000000 0.000000000000000 19.694016560000001 Atomic positions (fractional): 1 Ba 0.16666666666667 0.33333333333333 0.12500000000000 137.327 > 1 2 Ba 0.66666666666667 0.33333333333333 0.12500000000000 137.327 > 1 3 Ba 0.16666666666667 0.83333333333333 0.12500000000000 137.327 > 1 4 Ba 0.66666666666667 0.83333333333333 0.12500000000000 137.327 > 1 5 Ba 0.16666666666667 0.33333333333333 0.37500000000000 137.327 > 1 6 Ba 0.66666666666667 0.33333333333333 0.37500000000000 137.327 > 1 7 Ba 0.16666666666667 0.83333333333333 0.37500000000000 137.327 > 1 8 Ba 0.66666666666667 0.83333333333333 0.37500000000000 137.327 > 1 9 Ba 0.16666666666667 0.33333333333333 0.62500000000000 137.327 > 1 10 Ba 0.66666666666667 0.33333333333333 0.62500000000000 137.327 > 1 11 Ba 0.16666666666667 0.83333333333333 0.62500000000000 137.327 > 1 12 Ba 0.66666666666667 0.83333333333333 0.62500000000000 137.327 > 1 13 Ba 0.16666666666667 0.33333333333333 0.87500000000000 137.327 > 1 14 Ba 0.66666666666667 0.33333333333333 0.87500000000000 137.327 > 1 15 Ba 0.16666666666667 0.83333333333333 0.87500000000000 137.327 > 1 16 Ba 0.66666666666667 0.83333333333333 0.87500000000000 137.327 > 1 17 Ba 0.33333333333333 0.16666666666667 0.12500000000000 137.327 > 17 18 Ba 0.83333333333333 0.16666666666667 0.12500000000000 137.327 > 17 19 Ba 0.33333333333333 0.66666666666667 0.12500000000000 137.327 > 17 20 Ba 0.83333333333333 0.66666666666667 0.12500000000000 137.327 > 17 21 Ba 0.33333333333333 0.16666666666667 0.37500000000000 137.327 > 17 22 Ba 0.83333333333333 0.16666666666667 0.37500000000000 137.327 > 17 23 Ba 0.33333333333333 0.66666666666667 0.37500000000000 137.327 > 17 24 Ba 0.83333333333333 0.66666666666667 0.37500000000000 137.327 > 17 25 Ba 0.33333333333333 0.16666666666667 0.62500000000000 137.327 > 17 26 Ba 0.83333333333333 0.16666666666667 0.62500000000000 137.327 > 17 27 Ba 0.33333333333333 0.66666666666667 0.62500000000000 137.327 > 17 28 Ba 0.83333333333333 0.66666666666667 0.62500000000000 137.327 > 17 29 Ba 0.33333333333333 0.16666666666667 0.87500000000000 137.327 > 17 30 Ba 0.83333333333333 0.16666666666667 0.87500000000000 137.327 > 17 31 Ba 0.33333333333333 0.66666666666667 0.87500000000000 137.327 > 17 32 Ba 0.83333333333333 0.66666666666667 0.87500000000000 137.327 > 17 33 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 33 34 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 33 35 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 33 36 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 33 37 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 33 38 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 33 39 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 33 40 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 33 41 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 33 42 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 33 43 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 33 44 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 33 45 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 33 46 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 33 47 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 33 48 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 33 49 I 0.20280817103044 0.20280817103044 0.00000000000000 126.904 > 49 50 I 0.70280817103044 0.20280817103044 0.00000000000000 126.904 > 49 51 I 0.20280817103044 0.70280817103044 0.00000000000000 126.904 > 49 52 I 0.70280817103044 0.70280817103044 0.00000000000000 126.904 > 49 53 I 0.20280817103044 0.20280817103044 0.25000000000000 126.904 > 49 54 I 0.70280817103044 0.20280817103044 0.25000000000000 126.904 > 49 55 I 0.20280817103044 0.70280817103044 0.25000000000000 126.904 > 49 56 I 0.70280817103044 0.70280817103044 0.25000000000000 126.904 > 49 57 I 0.20280817103044 0.20280817103044 0.50000000000000 126.904 > 49 58 I 0.70280817103044 0.20280817103044 0.50000000000000 126.904 > 49 59 I 0.20280817103044 0.70280817103044 0.50000000000000 126.904 > 49 60 I 0.70280817103044 0.70280817103044 0.50000000000000 126.904 > 49 61 I 0.20280817103044 0.20280817103044 0.75000000000000 126.904 > 49 62 I 0.70280817103044 0.20280817103044 0.75000000000000 126.904 > 49 63 I 0.20280817103044 0.70280817103044 0.75000000000000 126.904 > 49 64 I 0.70280817103044 0.70280817103044 0.75000000000000 126.904 > 49 65 I 0.37491622261562 0.37491622261562 0.12500000000000 126.904 > 65 66 I 0.87491622261562 0.37491622261562 0.12500000000000 126.904 > 65 67 I 0.37491622261562 0.87491622261562 0.12500000000000 126.904 > 65 68 I 0.87491622261562 0.87491622261562 0.12500000000000 126.904 > 65 69 I 0.37491622261562 0.37491622261562 0.37500000000000 126.904 > 65 70 I 0.87491622261562 0.37491622261562 0.37500000000000 126.904 > 65 71 I 0.37491622261562 0.87491622261562 0.37500000000000 126.904 > 65 72 I 0.87491622261562 0.87491622261562 0.37500000000000 126.904 > 65 73 I 0.37491622261562 0.37491622261562 0.62500000000000 126.904 > 65 74 I 0.87491622261562 0.37491622261562 0.62500000000000 126.904 > 65 75 I 0.37491622261562 0.87491622261562 0.62500000000000 126.904 > 65 76 I 0.87491622261562 0.87491622261562 0.62500000000000 126.904 > 65 77 I 0.37491622261562 0.37491622261562 0.87500000000000 126.904 > 65 78 I 0.87491622261562 0.37491622261562 0.87500000000000 126.904 > 65 79 I 0.37491622261562 0.87491622261562 0.87500000000000 126.904 > 65 80 I 0.87491622261562 0.87491622261562 0.87500000000000 126.904 > 65 81 I 0.29719182896956 0.00000000000000 0.00000000000000 126.904 > 81 82 I 0.79719182896956 0.00000000000000 0.00000000000000 126.904 > 81 83 I 0.29719182896956 0.50000000000000 0.00000000000000 126.904 > 81 84 I 0.79719182896956 0.50000000000000 0.00000000000000 126.904 > 81 85 I 0.29719182896956 0.00000000000000 0.25000000000000 126.904 > 81 86 I 0.79719182896956 0.00000000000000 0.25000000000000 126.904 > 81 87 I 0.29719182896956 0.50000000000000 0.25000000000000 126.904 > 81 88 I 0.79719182896956 0.50000000000000 0.25000000000000 126.904 > 81 89 I 0.29719182896956 0.00000000000000 0.50000000000000 126.904 > 81 90 I 0.79719182896956 0.00000000000000 0.50000000000000 126.904 > 81 91 I 0.29719182896956 0.50000000000000 0.50000000000000 126.904 > 81 92 I 0.79719182896956 0.50000000000000 0.50000000000000 126.904 > 81 93 I 0.29719182896956 0.00000000000000 0.75000000000000 126.904 > 81 94 I 0.79719182896956 0.00000000000000 0.75000000000000 126.904 > 81 95 I 0.29719182896956 0.50000000000000 0.75000000000000 126.904 > 81 96 I 0.79719182896956 0.50000000000000 0.75000000000000 126.904 > 81 97 I 0.00000000000000 0.12508377738438 0.12500000000000 126.904 > 97 98 I 0.50000000000000 0.12508377738438 0.12500000000000 126.904 > 97 99 I 0.00000000000000 0.62508377738438 0.12500000000000 126.904 > 97 100 I 0.50000000000000 0.62508377738438 0.12500000000000 126.904 > 97 101 I 0.00000000000000 0.12508377738438 0.37500000000000 126.904 > 97 102 I 0.50000000000000 0.12508377738438 0.37500000000000 126.904 > 97 103 I 0.00000000000000 0.62508377738438 0.37500000000000 126.904 > 97 104 I 0.50000000000000 0.62508377738438 0.37500000000000 126.904 > 97 105 I 0.00000000000000 0.12508377738438 0.62500000000000 126.904 > 97 106 I 0.50000000000000 0.12508377738438 0.62500000000000 126.904 > 97 107 I 0.00000000000000 0.62508377738438 0.62500000000000 126.904 > 97 108 I 0.50000000000000 0.62508377738438 0.62500000000000 126.904 > 97 109 I 0.00000000000000 0.12508377738438 0.87500000000000 126.904 > 97 110 I 0.50000000000000 0.12508377738438 0.87500000000000 126.904 > 97 111 I 0.00000000000000 0.62508377738438 0.87500000000000 126.904 > 97 112 I 0.50000000000000 0.62508377738438 0.87500000000000 126.904 > 97 113 I 0.12508377738438 0.00000000000000 0.12500000000000 126.904 > 113 114 I 0.62508377738438 0.00000000000000 0.12500000000000 126.904 > 113 115 I 0.12508377738438 0.50000000000000 0.12500000000000 126.904 > 113 116 I 0.62508377738438 0.50000000000000 0.12500000000000 126.904 > 113 117 I 0.12508377738438 0.00000000000000 0.37500000000000 126.904 > 113 118 I 0.62508377738438 0.00000000000000 0.37500000000000 126.904 > 113 119 I 0.12508377738438 0.50000000000000 0.37500000000000 126.904 > 113 120 I 0.62508377738438 0.50000000000000 0.37500000000000 126.904 > 113 121 I 0.12508377738438 0.00000000000000 0.62500000000000 126.904 > 113 122 I 0.62508377738438 0.00000000000000 0.62500000000000 126.904 > 113 123 I 0.12508377738438 0.50000000000000 0.62500000000000 126.904 > 113 124 I 0.62508377738438 0.50000000000000 0.62500000000000 126.904 > 113 125 I 0.12508377738438 0.00000000000000 0.87500000000000 126.904 > 113 126 I 0.62508377738438 0.00000000000000 0.87500000000000 126.904 > 113 127 I 0.12508377738438 0.50000000000000 0.87500000000000 126.904 > 113 128 I 0.62508377738438 0.50000000000000 0.87500000000000 126.904 > 113 129 I 0.00000000000000 0.29719182896956 0.00000000000000 126.904 > 129 130 I 0.50000000000000 0.29719182896956 0.00000000000000 126.904 > 129 131 I 0.00000000000000 0.79719182896956 0.00000000000000 126.904 > 129 132 I 0.50000000000000 0.79719182896956 0.00000000000000 126.904 > 129 133 I 0.00000000000000 0.29719182896956 0.25000000000000 126.904 > 129 134 I 0.50000000000000 0.29719182896956 0.25000000000000 126.904 > 129 135 I 0.00000000000000 0.79719182896956 0.25000000000000 126.904 > 129 136 I 0.50000000000000 0.79719182896956 0.25000000000000 126.904 > 129 137 I 0.00000000000000 0.29719182896956 0.50000000000000 126.904 > 129 138 I 0.50000000000000 0.29719182896956 0.50000000000000 126.904 > 129 139 I 0.00000000000000 0.79719182896956 0.50000000000000 126.904 > 129 140 I 0.50000000000000 0.79719182896956 0.50000000000000 126.904 > 129 141 I 0.00000000000000 0.29719182896956 0.75000000000000 126.904 > 129 142 I 0.50000000000000 0.29719182896956 0.75000000000000 126.904 > 129 143 I 0.00000000000000 0.79719182896956 0.75000000000000 126.904 > 129 144 I 0.50000000000000 0.79719182896956 0.75000000000000 126.904 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8429883 -0.0000000 0.0000000 0.0000000 4.8429883 0.0000000 0.0000000 0.0000000 4.6034315 -------------------------- Born effective charges -------------------------- 1 Ba 2.9171600 -0.0416666 0.0000000 0.0416666 2.9171600 0.0000000 0.0000000 0.0000000 2.4136632 2 Ba 2.9171600 0.0416666 0.0000000 -0.0416666 2.9171600 0.0000000 0.0000000 0.0000000 2.4136632 3 Sr 2.5284757 -0.0000000 0.0000000 0.0000000 2.5284757 0.0000000 0.0000000 0.0000000 2.9379396 4 I -1.5258991 0.2389390 0.0000000 0.2389390 -1.2499961 0.0000000 0.0000000 0.0000000 -1.4156243 5 I -1.3428642 -0.0983577 0.0000000 -0.0983577 -1.4564379 0.0000000 0.0000000 0.0000000 -1.1727976 6 I -1.1120446 0.0000000 0.0000000 0.0000000 -1.6638506 0.0000000 0.0000000 0.0000000 -1.4156243 7 I -1.3428642 0.0983577 0.0000000 0.0983577 -1.4564379 0.0000000 0.0000000 0.0000000 -1.1727976 8 I -1.5132247 -0.0000000 0.0000000 0.0000000 -1.2860774 0.0000000 0.0000000 0.0000000 -1.1727976 9 I -1.5258991 -0.2389390 0.0000000 -0.2389390 -1.2499961 0.0000000 0.0000000 0.0000000 -1.4156243 ---------------------------------------------------------------------------- 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[ 33, 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[ 65, 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: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) 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 2026-01-09 00:23:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:23:39]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.043551788498753 0.000000000000000 0.000000000000000 b -4.521775894249377 7.831945589280115 0.000000000000000 c 0.000000000000000 0.000000000000000 4.923504140000000 Atomic positions (fractional): 1 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 2 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 4 I 0.40561634206088 0.40561634206088 0.00000000000000 126.904 5 I 0.74983244523124 0.74983244523124 0.50000000000000 126.904 6 I 0.59438365793912 0.00000000000000 0.00000000000000 126.904 7 I 0.00000000000000 0.25016755476876 0.50000000000000 126.904 8 I 0.25016755476876 0.00000000000000 0.50000000000000 126.904 9 I 0.00000000000000 0.59438365793912 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.087103576997507 0.000000000000000 0.000000000000000 b -9.043551788498753 15.663891178560229 0.000000000000000 c 0.000000000000000 0.000000000000000 19.694016560000001 Atomic positions (fractional): 1 Ba 0.16666666666667 0.33333333333333 0.12500000000000 137.327 > 1 2 Ba 0.66666666666667 0.33333333333333 0.12500000000000 137.327 > 1 3 Ba 0.16666666666667 0.83333333333333 0.12500000000000 137.327 > 1 4 Ba 0.66666666666667 0.83333333333333 0.12500000000000 137.327 > 1 5 Ba 0.16666666666667 0.33333333333333 0.37500000000000 137.327 > 1 6 Ba 0.66666666666667 0.33333333333333 0.37500000000000 137.327 > 1 7 Ba 0.16666666666667 0.83333333333333 0.37500000000000 137.327 > 1 8 Ba 0.66666666666667 0.83333333333333 0.37500000000000 137.327 > 1 9 Ba 0.16666666666667 0.33333333333333 0.62500000000000 137.327 > 1 10 Ba 0.66666666666667 0.33333333333333 0.62500000000000 137.327 > 1 11 Ba 0.16666666666667 0.83333333333333 0.62500000000000 137.327 > 1 12 Ba 0.66666666666667 0.83333333333333 0.62500000000000 137.327 > 1 13 Ba 0.16666666666667 0.33333333333333 0.87500000000000 137.327 > 1 14 Ba 0.66666666666667 0.33333333333333 0.87500000000000 137.327 > 1 15 Ba 0.16666666666667 0.83333333333333 0.87500000000000 137.327 > 1 16 Ba 0.66666666666667 0.83333333333333 0.87500000000000 137.327 > 1 17 Ba 0.33333333333333 0.16666666666667 0.12500000000000 137.327 > 17 18 Ba 0.83333333333333 0.16666666666667 0.12500000000000 137.327 > 17 19 Ba 0.33333333333333 0.66666666666667 0.12500000000000 137.327 > 17 20 Ba 0.83333333333333 0.66666666666667 0.12500000000000 137.327 > 17 21 Ba 0.33333333333333 0.16666666666667 0.37500000000000 137.327 > 17 22 Ba 0.83333333333333 0.16666666666667 0.37500000000000 137.327 > 17 23 Ba 0.33333333333333 0.66666666666667 0.37500000000000 137.327 > 17 24 Ba 0.83333333333333 0.66666666666667 0.37500000000000 137.327 > 17 25 Ba 0.33333333333333 0.16666666666667 0.62500000000000 137.327 > 17 26 Ba 0.83333333333333 0.16666666666667 0.62500000000000 137.327 > 17 27 Ba 0.33333333333333 0.66666666666667 0.62500000000000 137.327 > 17 28 Ba 0.83333333333333 0.66666666666667 0.62500000000000 137.327 > 17 29 Ba 0.33333333333333 0.16666666666667 0.87500000000000 137.327 > 17 30 Ba 0.83333333333333 0.16666666666667 0.87500000000000 137.327 > 17 31 Ba 0.33333333333333 0.66666666666667 0.87500000000000 137.327 > 17 32 Ba 0.83333333333333 0.66666666666667 0.87500000000000 137.327 > 17 33 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 33 34 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 33 35 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 33 36 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 33 37 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 33 38 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 33 39 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 33 40 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 33 41 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 33 42 Sr 0.50000000000000 0.00000000000000 0.50000000000000 87.620 > 33 43 Sr 0.00000000000000 0.50000000000000 0.50000000000000 87.620 > 33 44 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 33 45 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 33 46 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 33 47 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 33 48 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 33 49 I 0.20280817103044 0.20280817103044 0.00000000000000 126.904 > 49 50 I 0.70280817103044 0.20280817103044 0.00000000000000 126.904 > 49 51 I 0.20280817103044 0.70280817103044 0.00000000000000 126.904 > 49 52 I 0.70280817103044 0.70280817103044 0.00000000000000 126.904 > 49 53 I 0.20280817103044 0.20280817103044 0.25000000000000 126.904 > 49 54 I 0.70280817103044 0.20280817103044 0.25000000000000 126.904 > 49 55 I 0.20280817103044 0.70280817103044 0.25000000000000 126.904 > 49 56 I 0.70280817103044 0.70280817103044 0.25000000000000 126.904 > 49 57 I 0.20280817103044 0.20280817103044 0.50000000000000 126.904 > 49 58 I 0.70280817103044 0.20280817103044 0.50000000000000 126.904 > 49 59 I 0.20280817103044 0.70280817103044 0.50000000000000 126.904 > 49 60 I 0.70280817103044 0.70280817103044 0.50000000000000 126.904 > 49 61 I 0.20280817103044 0.20280817103044 0.75000000000000 126.904 > 49 62 I 0.70280817103044 0.20280817103044 0.75000000000000 126.904 > 49 63 I 0.20280817103044 0.70280817103044 0.75000000000000 126.904 > 49 64 I 0.70280817103044 0.70280817103044 0.75000000000000 126.904 > 49 65 I 0.37491622261562 0.37491622261562 0.12500000000000 126.904 > 65 66 I 0.87491622261562 0.37491622261562 0.12500000000000 126.904 > 65 67 I 0.37491622261562 0.87491622261562 0.12500000000000 126.904 > 65 68 I 0.87491622261562 0.87491622261562 0.12500000000000 126.904 > 65 69 I 0.37491622261562 0.37491622261562 0.37500000000000 126.904 > 65 70 I 0.87491622261562 0.37491622261562 0.37500000000000 126.904 > 65 71 I 0.37491622261562 0.87491622261562 0.37500000000000 126.904 > 65 72 I 0.87491622261562 0.87491622261562 0.37500000000000 126.904 > 65 73 I 0.37491622261562 0.37491622261562 0.62500000000000 126.904 > 65 74 I 0.87491622261562 0.37491622261562 0.62500000000000 126.904 > 65 75 I 0.37491622261562 0.87491622261562 0.62500000000000 126.904 > 65 76 I 0.87491622261562 0.87491622261562 0.62500000000000 126.904 > 65 77 I 0.37491622261562 0.37491622261562 0.87500000000000 126.904 > 65 78 I 0.87491622261562 0.37491622261562 0.87500000000000 126.904 > 65 79 I 0.37491622261562 0.87491622261562 0.87500000000000 126.904 > 65 80 I 0.87491622261562 0.87491622261562 0.87500000000000 126.904 > 65 81 I 0.29719182896956 0.00000000000000 0.00000000000000 126.904 > 81 82 I 0.79719182896956 0.00000000000000 0.00000000000000 126.904 > 81 83 I 0.29719182896956 0.50000000000000 0.00000000000000 126.904 > 81 84 I 0.79719182896956 0.50000000000000 0.00000000000000 126.904 > 81 85 I 0.29719182896956 0.00000000000000 0.25000000000000 126.904 > 81 86 I 0.79719182896956 0.00000000000000 0.25000000000000 126.904 > 81 87 I 0.29719182896956 0.50000000000000 0.25000000000000 126.904 > 81 88 I 0.79719182896956 0.50000000000000 0.25000000000000 126.904 > 81 89 I 0.29719182896956 0.00000000000000 0.50000000000000 126.904 > 81 90 I 0.79719182896956 0.00000000000000 0.50000000000000 126.904 > 81 91 I 0.29719182896956 0.50000000000000 0.50000000000000 126.904 > 81 92 I 0.79719182896956 0.50000000000000 0.50000000000000 126.904 > 81 93 I 0.29719182896956 0.00000000000000 0.75000000000000 126.904 > 81 94 I 0.79719182896956 0.00000000000000 0.75000000000000 126.904 > 81 95 I 0.29719182896956 0.50000000000000 0.75000000000000 126.904 > 81 96 I 0.79719182896956 0.50000000000000 0.75000000000000 126.904 > 81 97 I 0.00000000000000 0.12508377738438 0.12500000000000 126.904 > 97 98 I 0.50000000000000 0.12508377738438 0.12500000000000 126.904 > 97 99 I 0.00000000000000 0.62508377738438 0.12500000000000 126.904 > 97 100 I 0.50000000000000 0.62508377738438 0.12500000000000 126.904 > 97 101 I 0.00000000000000 0.12508377738438 0.37500000000000 126.904 > 97 102 I 0.50000000000000 0.12508377738438 0.37500000000000 126.904 > 97 103 I 0.00000000000000 0.62508377738438 0.37500000000000 126.904 > 97 104 I 0.50000000000000 0.62508377738438 0.37500000000000 126.904 > 97 105 I 0.00000000000000 0.12508377738438 0.62500000000000 126.904 > 97 106 I 0.50000000000000 0.12508377738438 0.62500000000000 126.904 > 97 107 I 0.00000000000000 0.62508377738438 0.62500000000000 126.904 > 97 108 I 0.50000000000000 0.62508377738438 0.62500000000000 126.904 > 97 109 I 0.00000000000000 0.12508377738438 0.87500000000000 126.904 > 97 110 I 0.50000000000000 0.12508377738438 0.87500000000000 126.904 > 97 111 I 0.00000000000000 0.62508377738438 0.87500000000000 126.904 > 97 112 I 0.50000000000000 0.62508377738438 0.87500000000000 126.904 > 97 113 I 0.12508377738438 0.00000000000000 0.12500000000000 126.904 > 113 114 I 0.62508377738438 0.00000000000000 0.12500000000000 126.904 > 113 115 I 0.12508377738438 0.50000000000000 0.12500000000000 126.904 > 113 116 I 0.62508377738438 0.50000000000000 0.12500000000000 126.904 > 113 117 I 0.12508377738438 0.00000000000000 0.37500000000000 126.904 > 113 118 I 0.62508377738438 0.00000000000000 0.37500000000000 126.904 > 113 119 I 0.12508377738438 0.50000000000000 0.37500000000000 126.904 > 113 120 I 0.62508377738438 0.50000000000000 0.37500000000000 126.904 > 113 121 I 0.12508377738438 0.00000000000000 0.62500000000000 126.904 > 113 122 I 0.62508377738438 0.00000000000000 0.62500000000000 126.904 > 113 123 I 0.12508377738438 0.50000000000000 0.62500000000000 126.904 > 113 124 I 0.62508377738438 0.50000000000000 0.62500000000000 126.904 > 113 125 I 0.12508377738438 0.00000000000000 0.87500000000000 126.904 > 113 126 I 0.62508377738438 0.00000000000000 0.87500000000000 126.904 > 113 127 I 0.12508377738438 0.50000000000000 0.87500000000000 126.904 > 113 128 I 0.62508377738438 0.50000000000000 0.87500000000000 126.904 > 113 129 I 0.00000000000000 0.29719182896956 0.00000000000000 126.904 > 129 130 I 0.50000000000000 0.29719182896956 0.00000000000000 126.904 > 129 131 I 0.00000000000000 0.79719182896956 0.00000000000000 126.904 > 129 132 I 0.50000000000000 0.79719182896956 0.00000000000000 126.904 > 129 133 I 0.00000000000000 0.29719182896956 0.25000000000000 126.904 > 129 134 I 0.50000000000000 0.29719182896956 0.25000000000000 126.904 > 129 135 I 0.00000000000000 0.79719182896956 0.25000000000000 126.904 > 129 136 I 0.50000000000000 0.79719182896956 0.25000000000000 126.904 > 129 137 I 0.00000000000000 0.29719182896956 0.50000000000000 126.904 > 129 138 I 0.50000000000000 0.29719182896956 0.50000000000000 126.904 > 129 139 I 0.00000000000000 0.79719182896956 0.50000000000000 126.904 > 129 140 I 0.50000000000000 0.79719182896956 0.50000000000000 126.904 > 129 141 I 0.00000000000000 0.29719182896956 0.75000000000000 126.904 > 129 142 I 0.50000000000000 0.29719182896956 0.75000000000000 126.904 > 129 143 I 0.00000000000000 0.79719182896956 0.75000000000000 126.904 > 129 144 I 0.50000000000000 0.79719182896956 0.75000000000000 126.904 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8429883 -0.0000000 0.0000000 0.0000000 4.8429883 0.0000000 0.0000000 0.0000000 4.6034315 -------------------------- Born effective charges -------------------------- 1 Ba 2.9171600 -0.0416666 0.0000000 0.0416666 2.9171600 0.0000000 0.0000000 0.0000000 2.4136632 2 Ba 2.9171600 0.0416666 0.0000000 -0.0416666 2.9171600 0.0000000 0.0000000 0.0000000 2.4136632 3 Sr 2.5284757 -0.0000000 0.0000000 0.0000000 2.5284757 0.0000000 0.0000000 0.0000000 2.9379396 4 I -1.5258991 0.2389390 0.0000000 0.2389390 -1.2499961 0.0000000 0.0000000 0.0000000 -1.4156243 5 I -1.3428642 -0.0983577 0.0000000 -0.0983577 -1.4564379 0.0000000 0.0000000 0.0000000 -1.1727976 6 I -1.1120446 0.0000000 0.0000000 0.0000000 -1.6638506 0.0000000 0.0000000 0.0000000 -1.4156243 7 I -1.3428642 0.0983577 0.0000000 0.0983577 -1.4564379 0.0000000 0.0000000 0.0000000 -1.1727976 8 I -1.5132247 -0.0000000 0.0000000 0.0000000 -1.2860774 0.0000000 0.0000000 0.0000000 -1.1727976 9 I -1.5258991 -0.2389390 0.0000000 -0.2389390 -1.2499961 0.0000000 0.0000000 0.0000000 -1.4156243 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 281, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.653 ( -0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.896 ( -0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.898 ( -0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.564 ( -0.000 0.000 0.000) 0.000 2.564 ( -0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 3.021 ( -0.000 0.000 0.000) 0.000 3.021 ( -0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.225 ( -0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-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| 0.321 ( 13.118 7.574 0.000) 15.147 0.360 ( 14.395 8.311 0.000) 16.622 0.591 ( 23.336 13.473 0.000) 26.946 1.328 ( -0.538 -0.311 0.000) 0.621 1.419 ( -2.681 -1.548 0.000) 3.096 1.429 ( -6.779 -3.914 0.000) 7.828 1.619 ( -9.002 -5.197 0.000) 10.395 1.704 ( -0.469 -0.271 0.000) 0.541 1.728 ( 3.585 2.070 0.000) 4.140 1.813 ( -6.170 -3.562 0.000) 7.125 1.854 ( -2.902 -1.676 0.000) 3.351 1.875 ( -1.498 -0.865 0.000) 1.729 1.950 ( -2.743 -1.584 0.000) 3.167 2.071 ( -4.266 -2.463 0.000) 4.926 2.127 ( -1.061 -0.612 0.000) 1.225 2.177 ( 2.158 1.246 0.000) 2.492 2.323 ( -2.961 -1.710 0.000) 3.419 2.326 ( 1.879 1.085 0.000) 2.170 2.521 ( -2.757 -1.592 0.000) 3.184 2.684 ( 7.213 4.164 0.000) 8.328 2.806 ( 9.568 5.524 0.000) 11.049 3.013 ( -0.754 -0.435 0.000) 0.871 3.146 ( -1.212 -0.700 0.000) 1.399 3.219 ( -0.289 -0.167 0.000) 0.334 3.303 ( 4.806 2.775 0.000) 5.549 3.538 ( -0.161 -0.093 0.000) 0.186 3.913 ( -2.569 -1.483 0.000) 2.966 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 13.164 7.600 0.000) 15.200 0.701 ( 13.270 7.661 0.000) 15.323 1.103 ( 13.292 7.674 0.000) 15.349 1.237 ( -7.300 -4.215 0.000) 8.429 1.255 ( -2.065 -1.192 0.000) 2.384 1.327 ( -12.761 -7.368 0.000) 14.735 1.381 ( -0.066 -0.038 0.000) 0.076 1.632 ( -4.216 -2.434 0.000) 4.868 1.717 ( -2.013 -1.162 0.000) 2.324 1.786 ( -2.243 -1.295 0.000) 2.590 1.807 ( 1.923 1.110 0.000) 2.220 1.843 ( -0.892 -0.515 0.000) 1.030 1.920 ( -0.064 -0.037 0.000) 0.074 1.998 ( -2.428 -1.402 0.000) 2.804 2.100 ( -0.959 -0.554 0.000) 1.108 2.208 ( -5.963 -3.442 0.000) 6.885 2.225 ( 1.485 0.858 0.000) 1.715 2.371 ( 1.459 0.842 0.000) 1.684 2.465 ( -1.192 -0.688 0.000) 1.377 2.827 ( 3.624 2.092 0.000) 4.185 2.964 ( -1.548 -0.894 0.000) 1.788 3.006 ( 5.180 2.991 0.000) 5.981 3.146 ( 1.022 0.590 0.000) 1.180 3.211 ( -0.665 -0.384 0.000) 0.768 3.458 ( 7.517 4.340 0.000) 8.680 3.533 ( -0.163 -0.094 0.000) 0.188 3.819 ( -4.990 -2.881 0.000) 5.762 ======================= Grid point 3 (4/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.000 0.000 0.000) 0.000 0.994 ( -0.000 -0.000 0.000) 0.000 0.995 ( -0.000 -0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.585 ( -0.000 -0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.948 ( -0.000 -0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.183 ( -0.000 -0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.702 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 8 (5/42) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-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| 0.492 ( 6.386 11.061 0.000) 12.772 0.613 ( 7.889 13.664 0.000) 15.778 1.029 ( 12.773 22.123 0.000) 25.545 1.274 ( -5.810 -10.064 0.000) 11.620 1.311 ( -1.142 -1.978 0.000) 2.284 1.348 ( -2.692 -4.663 0.000) 5.384 1.414 ( -7.274 -12.598 0.000) 14.547 1.691 ( -3.154 -5.462 0.000) 6.307 1.720 ( 0.451 0.782 0.000) 0.903 1.771 ( 0.575 0.997 0.000) 1.151 1.808 ( -0.966 -1.673 0.000) 1.932 1.854 ( -0.597 -1.034 0.000) 1.193 1.912 ( -0.710 -1.230 0.000) 1.420 2.000 ( -1.343 -2.326 0.000) 2.686 2.086 ( -1.471 -2.549 0.000) 2.943 2.232 ( 1.748 3.028 0.000) 3.497 2.320 ( -0.752 -1.302 0.000) 1.504 2.356 ( 0.779 1.349 0.000) 1.557 2.496 ( -1.234 -2.137 0.000) 2.467 2.670 ( -0.441 -0.764 0.000) 0.882 2.944 ( 0.542 0.939 0.000) 1.084 3.083 ( 4.695 8.132 0.000) 9.390 3.137 ( 0.060 0.104 0.000) 0.120 3.209 ( 0.142 0.245 0.000) 0.283 3.398 ( 3.271 5.665 0.000) 6.541 3.535 ( -0.108 -0.187 0.000) 0.216 3.851 ( -2.481 -4.297 0.000) 4.962 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 12.285 5.235 0.000) 13.354 0.903 ( 9.103 10.578 0.000) 13.956 1.044 ( -6.783 -9.527 0.000) 11.695 1.131 ( -5.501 -9.135 0.000) 10.663 1.159 ( -10.397 -2.809 0.000) 10.770 1.310 ( 3.232 -6.543 0.000) 7.298 1.480 ( 10.020 15.625 0.000) 18.562 1.607 ( -2.183 0.258 0.000) 2.198 1.711 ( -4.351 0.672 0.000) 4.403 1.788 ( 2.583 -2.286 0.000) 3.449 1.794 ( -1.187 2.082 0.000) 2.397 1.836 ( -0.527 -0.226 0.000) 0.574 1.888 ( -1.186 -2.185 0.000) 2.486 1.958 ( -0.818 -1.317 0.000) 1.550 2.041 ( 0.749 -3.918 0.000) 3.989 2.248 ( -7.025 4.425 0.000) 8.303 2.282 ( -0.465 3.428 0.000) 3.460 2.376 ( 0.837 -0.543 0.000) 0.997 2.444 ( -0.454 -1.711 0.000) 1.770 2.686 ( 6.627 -9.597 0.000) 11.662 2.927 ( -0.654 -1.015 0.000) 1.207 3.143 ( -0.216 1.923 0.000) 1.935 3.167 ( 0.157 -0.244 0.000) 0.290 3.280 ( -1.569 9.961 0.000) 10.084 3.531 ( -0.055 -0.094 0.000) 0.108 3.534 ( 6.435 1.811 0.000) 6.685 3.737 ( -4.137 -4.315 0.000) 5.977 ======================= Grid point 15 (7/42) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -0.000 -0.000 0.000) 0.000 0.957 ( -2.609 -4.518 0.000) 5.217 0.957 ( 2.609 4.518 0.000) 5.217 1.127 ( -2.964 -5.134 0.000) 5.928 1.127 ( -2.825 -4.893 0.000) 5.650 1.127 ( 5.789 10.027 0.000) 11.578 1.615 ( -0.000 -0.000 0.000) 0.000 1.699 ( -1.488 -2.577 0.000) 2.975 1.699 ( 1.488 2.577 0.000) 2.975 1.779 ( -0.000 -0.000 0.000) 0.000 1.833 ( -0.061 -0.105 0.000) 0.121 1.833 ( 0.061 0.105 0.000) 0.121 1.894 ( -1.882 -3.260 0.000) 3.764 1.894 ( 1.882 3.260 0.000) 3.764 1.983 ( -0.000 -0.000 0.000) 0.000 2.345 ( -1.158 -2.006 0.000) 2.316 2.345 ( 1.158 2.006 0.000) 2.316 2.359 ( -2.960 -5.126 0.000) 5.919 2.359 ( 2.960 5.126 0.000) 5.919 2.566 ( -0.000 -0.000 0.000) 0.000 2.914 ( -0.000 -0.000 0.000) 0.000 3.159 ( -0.047 -0.082 0.000) 0.094 3.159 ( 0.047 0.082 0.000) 0.094 3.481 ( -3.568 -6.180 0.000) 7.136 3.481 ( 3.568 6.180 0.000) 7.136 3.530 ( -0.000 -0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 43 (8/42) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 0.000 16.644) 16.644 0.344 ( 0.000 -0.000 16.644) 16.644 0.510 ( 0.000 -0.000 24.744) 24.744 1.468 ( 0.000 0.000 1.107) 1.107 1.564 ( 0.000 -0.000 8.804) 8.804 1.572 ( 0.000 -0.000 3.453) 3.453 1.583 ( -0.000 -0.000 -8.467) 8.467 1.583 ( 0.000 0.000 -8.467) 8.467 1.732 ( 0.000 0.000 -6.979) 6.979 1.732 ( 0.000 -0.000 -6.979) 6.979 1.754 ( 0.000 -0.000 0.898) 0.898 1.937 ( 0.000 -0.000 -1.044) 1.044 1.937 ( 0.000 -0.000 -1.044) 1.044 2.131 ( 0.000 0.000 -2.267) 2.267 2.131 ( 0.000 0.000 -2.267) 2.267 2.234 ( -0.000 -0.000 3.867) 3.867 2.234 ( 0.000 0.000 3.867) 3.867 2.589 ( 0.000 -0.000 2.753) 2.753 2.589 ( 0.000 -0.000 2.753) 2.753 2.596 ( 0.000 0.000 -1.753) 1.753 2.738 ( 0.000 -0.000 -1.623) 1.623 3.008 ( 0.000 0.000 -1.233) 1.233 3.008 ( 0.000 0.000 -1.233) 1.233 3.205 ( 0.000 -0.000 -2.431) 2.431 3.216 ( 0.000 0.000 -0.824) 0.824 3.216 ( 0.000 -0.000 -0.824) 0.824 4.124 ( 0.000 0.000 -0.941) 0.941 ======================= Grid point 44 (9/42) ======================= q-point: ( 0.17 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 8.915 5.147 7.374) 12.663 0.456 ( 8.441 4.874 11.529) 15.097 0.824 ( 17.417 10.056 17.218) 26.475 1.427 ( -4.521 -2.610 1.879) 5.548 1.445 ( -5.907 -3.411 2.759) 7.358 1.467 ( -2.986 -1.724 3.865) 5.179 1.578 ( -3.891 -2.247 -1.987) 4.913 1.605 ( -1.771 -1.022 -9.847) 10.057 1.664 ( -2.967 -1.713 -2.230) 4.088 1.732 ( 0.801 0.463 -2.445) 2.614 1.802 ( -0.519 -0.300 -3.424) 3.476 1.942 ( -0.297 -0.171 0.931) 0.992 1.958 ( -1.190 -0.687 -0.169) 1.385 2.013 ( -4.036 -2.330 -3.192) 5.648 2.140 ( 2.919 1.685 -6.380) 7.216 2.211 ( -2.359 -1.362 5.259) 5.922 2.265 ( 1.510 0.872 4.674) 4.988 2.465 ( -7.639 -4.410 3.824) 9.614 2.523 ( -4.312 -2.489 0.422) 4.997 2.678 ( 6.044 3.490 -0.275) 6.985 2.786 ( 9.001 5.196 -1.849) 10.556 3.000 ( -0.789 -0.455 -1.121) 1.444 3.109 ( 0.773 0.446 -3.076) 3.203 3.205 ( -0.585 -0.338 -1.227) 1.400 3.257 ( 3.669 2.118 -3.445) 5.460 3.420 ( 9.227 5.327 -6.012) 12.233 3.987 ( -7.584 -4.378 2.944) 9.239 ======================= Grid point 45 (10/42) ======================= q-point: ( 0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 12.828 7.406 -0.780) 14.833 0.706 ( 11.191 6.461 5.783) 14.157 1.207 ( 2.827 1.632 7.662) 8.328 1.250 ( -8.056 -4.651 1.547) 9.430 1.296 ( 3.092 1.785 2.285) 4.238 1.333 ( -11.002 -6.352 0.724) 12.724 1.449 ( -0.313 -0.181 4.491) 4.506 1.567 ( -1.053 -0.608 -4.599) 4.757 1.669 ( 1.312 0.757 1.224) 1.948 1.711 ( -2.615 -1.510 -4.332) 5.281 1.802 ( 1.239 0.715 -1.439) 2.029 1.916 ( -0.510 -0.294 -0.125) 0.602 1.953 ( -0.179 -0.103 0.794) 0.820 1.966 ( -0.600 -0.347 0.939) 1.167 2.134 ( -3.274 -1.890 3.114) 4.898 2.179 ( -1.767 -1.020 -2.823) 3.483 2.291 ( 0.505 0.292 4.714) 4.750 2.357 ( -1.286 -0.743 -0.325) 1.520 2.420 ( -3.112 -1.797 -3.900) 5.303 2.806 ( 3.349 1.934 -1.731) 4.237 2.961 ( -1.944 -1.122 -1.068) 2.486 2.969 ( 5.412 3.125 -2.639) 6.784 3.132 ( 1.258 0.726 -1.234) 1.906 3.192 ( -0.727 -0.420 -1.678) 1.876 3.391 ( 6.927 3.999 -5.704) 9.824 3.555 ( 2.722 1.572 -0.433) 3.173 3.810 ( -6.915 -3.993 0.336) 7.992 ======================= Grid point 46 (11/42) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 0.000 -3.737) 3.737 0.947 ( 0.000 0.000 1.752) 1.752 1.032 ( -0.000 -0.000 2.668) 2.668 1.069 ( -0.000 -0.000 2.393) 2.393 1.155 ( 0.000 0.000 3.085) 3.085 1.425 ( 0.000 0.000 4.600) 4.600 1.504 ( 0.000 0.000 -1.943) 1.943 1.590 ( -0.000 -0.000 0.810) 0.810 1.641 ( 0.000 0.000 -0.212) 0.212 1.698 ( -0.000 -0.000 3.035) 3.035 1.818 ( 0.000 0.000 -1.392) 1.392 1.919 ( -0.000 -0.000 -1.383) 1.383 1.925 ( 0.000 0.000 -1.087) 1.087 1.974 ( 0.000 0.000 8.862) 8.862 2.084 ( 0.000 0.000 -0.269) 0.269 2.113 ( 0.000 0.000 0.278) 0.278 2.299 ( 0.000 0.000 3.917) 3.917 2.358 ( 0.000 0.000 -2.777) 2.777 2.383 ( 0.000 0.000 -6.561) 6.561 2.843 ( -0.000 -0.000 -2.000) 2.000 2.926 ( 0.000 0.000 0.096) 0.096 3.047 ( 0.000 0.000 -4.045) 4.045 3.161 ( 0.000 0.000 -1.930) 1.930 3.166 ( 0.000 0.000 -0.772) 0.772 3.527 ( -0.000 -0.000 -7.768) 7.768 3.584 ( 0.000 0.000 2.394) 2.394 3.681 ( 0.000 0.000 -0.272) 0.272 ======================= Grid point 51 (12/42) ======================= q-point: ( 0.17 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 5.016 8.687 8.512) 13.156 0.605 ( 7.541 13.062 0.858) 15.107 1.154 ( 9.941 17.218 11.148) 22.794 1.292 ( -5.736 -9.935 1.783) 11.609 1.351 ( -3.767 -6.524 -1.963) 7.784 1.382 ( -2.721 -4.712 2.511) 5.993 1.438 ( -5.018 -8.692 5.135) 11.274 1.575 ( -0.752 -1.302 -8.786) 8.914 1.671 ( 1.742 3.017 -0.825) 3.580 1.747 ( -0.209 -0.361 -1.356) 1.419 1.809 ( -0.553 -0.959 -0.357) 1.163 1.868 ( -1.721 -2.982 -0.614) 3.497 1.931 ( -0.541 -0.937 0.770) 1.328 1.986 ( 0.208 0.360 -1.311) 1.375 2.139 ( -1.101 -1.907 1.170) 2.493 2.243 ( 0.775 1.341 -1.819) 2.389 2.281 ( 0.751 1.300 3.646) 3.943 2.386 ( -1.555 -2.694 0.117) 3.113 2.506 ( -1.096 -1.898 1.124) 2.463 2.630 ( -1.189 -2.060 -3.050) 3.868 2.944 ( 0.854 1.478 -0.130) 1.712 3.046 ( 4.336 7.511 -3.542) 9.368 3.119 ( 0.402 0.697 -1.428) 1.639 3.187 ( -0.272 -0.471 -1.912) 1.988 3.340 ( 2.930 5.076 -4.803) 7.578 3.533 ( 2.250 3.897 -1.811) 4.851 3.856 ( -4.029 -6.978 1.122) 8.135 ======================= Grid point 52 (13/42) ======================= q-point: ( 0.33 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 9.991 5.100 4.193) 11.975 0.893 ( 8.421 10.649 -0.818) 13.601 1.070 ( -6.204 -8.659 2.396) 10.919 1.147 ( -5.033 -6.784 0.589) 8.468 1.192 ( -10.178 -4.412 2.867) 11.457 1.347 ( 3.354 -7.237 3.217) 8.601 1.505 ( 5.555 9.645 1.645) 11.251 1.576 ( 1.276 2.124 -2.385) 3.439 1.678 ( -4.452 -0.458 -1.964) 4.888 1.752 ( 1.234 4.056 2.114) 4.737 1.812 ( 1.650 -0.662 0.643) 1.890 1.833 ( 0.388 -4.050 -0.596) 4.112 1.935 ( 0.415 1.653 0.669) 1.831 1.999 ( 0.144 0.960 3.377) 3.514 2.081 ( -1.711 -2.798 2.577) 4.171 2.216 ( -5.295 2.729 -1.719) 6.200 2.303 ( 0.477 0.147 2.300) 2.354 2.367 ( -0.034 1.236 -1.467) 1.919 2.410 ( -4.732 0.966 -3.146) 5.764 2.649 ( 7.906 -10.922 -2.319) 13.681 2.925 ( -0.639 -1.325 -0.175) 1.481 3.120 ( -1.028 2.831 -2.329) 3.807 3.152 ( 0.773 -0.437 -1.305) 1.579 3.234 ( -1.092 8.422 -4.014) 9.393 3.463 ( 5.704 1.697 -6.215) 8.605 3.582 ( 0.625 0.816 1.982) 2.232 3.709 ( -4.249 -4.728 -0.953) 6.428 ======================= Grid point 58 (14/42) ======================= q-point: ( 0.33 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -0.000 -0.000 3.245) 3.245 0.994 ( -2.271 -3.934 3.216) 5.566 0.994 ( 2.271 3.934 3.216) 5.566 1.107 ( 0.000 0.000 -1.806) 1.806 1.163 ( -2.515 -4.355 2.559) 5.643 1.163 ( 2.515 4.355 2.559) 5.643 1.611 ( 0.000 0.000 -0.303) 0.303 1.644 ( -0.923 -1.599 -2.694) 3.266 1.644 ( 0.923 1.599 -2.694) 3.266 1.783 ( -0.854 -1.479 -1.353) 2.179 1.783 ( 0.854 1.479 -1.353) 2.179 1.824 ( -0.000 -0.000 3.825) 3.825 2.011 ( -0.028 -0.049 4.577) 4.577 2.011 ( 0.028 0.049 4.577) 4.577 2.015 ( -0.000 -0.000 3.349) 3.349 2.276 ( -1.304 -2.259 -1.604) 3.062 2.276 ( 1.304 2.259 -1.604) 3.062 2.422 ( -1.417 -2.454 2.275) 3.633 2.422 ( 1.417 2.454 2.275) 3.633 2.467 ( -0.000 -0.000 -8.773) 8.773 2.907 ( -0.000 -0.000 -0.662) 0.662 3.142 ( -0.101 -0.175 -1.663) 1.675 3.142 ( 0.101 0.175 -1.663) 1.675 3.415 ( -3.222 -5.581 -6.008) 8.810 3.415 ( 3.222 5.581 -6.008) 8.810 3.589 ( -0.000 -0.000 3.702) 3.702 3.652 ( 0.000 0.000 -1.754) 1.754 ======================= Grid point 86 (15/42) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 0.000 14.910) 14.910 0.668 ( 0.000 0.000 14.910) 14.910 0.998 ( 0.000 0.000 23.241) 23.241 1.324 ( 0.000 -0.000 -14.892) 14.892 1.324 ( 0.000 -0.000 -14.892) 14.892 1.498 ( 0.000 -0.000 1.813) 1.813 1.644 ( 0.000 0.000 -2.898) 2.898 1.644 ( 0.000 0.000 -2.898) 2.898 1.668 ( 0.000 0.000 5.720) 5.720 1.759 ( 0.000 0.000 4.573) 4.573 1.817 ( 0.000 0.000 10.231) 10.231 1.882 ( 0.000 0.000 -4.175) 4.175 1.882 ( 0.000 -0.000 -4.175) 4.175 2.064 ( -0.000 0.000 -3.908) 3.908 2.064 ( 0.000 0.000 -3.908) 3.908 2.262 ( 0.000 0.000 -1.253) 1.253 2.262 ( 0.000 0.000 -1.253) 1.253 2.545 ( 0.000 -0.000 -3.201) 3.201 2.679 ( 0.000 0.000 5.614) 5.614 2.679 ( 0.000 0.000 5.614) 5.614 2.689 ( 0.000 0.000 -3.224) 3.224 2.974 ( 0.000 0.000 -1.995) 1.995 2.974 ( -0.000 -0.000 -1.995) 1.995 3.131 ( 0.000 -0.000 -4.916) 4.916 3.198 ( 0.000 0.000 -0.756) 0.756 3.198 ( 0.000 0.000 -0.756) 0.756 4.096 ( 0.000 0.000 -1.715) 1.715 ======================= Grid point 87 (16/42) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 0.022 0.013 14.012) 14.012 0.716 ( 3.989 2.303 12.872) 13.672 1.183 ( 10.599 6.120 14.590) 19.044 1.297 ( -1.825 -1.054 -9.222) 9.460 1.325 ( 0.122 0.070 -13.322) 13.323 1.486 ( -2.562 -1.479 2.467) 3.852 1.542 ( -5.121 -2.957 3.034) 6.646 1.635 ( -3.230 -1.865 -1.155) 3.904 1.690 ( 0.459 0.265 -0.332) 0.626 1.739 ( -0.011 -0.006 4.756) 4.756 1.765 ( -0.427 -0.247 3.582) 3.616 1.881 ( -0.726 -0.419 -5.324) 5.389 1.949 ( -1.081 -0.624 0.073) 1.250 1.986 ( -1.050 -0.606 -0.249) 1.238 2.046 ( 1.096 0.633 -3.155) 3.400 2.255 ( -1.473 -0.851 -1.526) 2.286 2.306 ( 2.403 1.387 -1.212) 3.027 2.491 ( -9.863 -5.694 -0.772) 11.415 2.562 ( -2.471 -1.426 2.800) 3.997 2.692 ( 2.709 1.564 1.716) 3.568 2.748 ( 5.379 3.105 -0.613) 6.241 2.972 ( -0.244 -0.141 -1.586) 1.611 3.035 ( 3.203 1.849 -4.222) 5.613 3.178 ( -1.381 -0.797 -1.307) 2.062 3.196 ( 0.858 0.495 -2.352) 2.552 3.311 ( 9.055 5.228 -5.273) 11.710 4.014 ( -5.897 -3.405 0.256) 6.814 ======================= Grid point 88 (17/42) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 7.316 4.224 5.886) 10.296 0.855 ( 6.943 4.008 7.920) 11.269 1.164 ( -6.271 -3.621 -7.726) 10.589 1.281 ( -7.209 -4.162 -3.161) 8.904 1.327 ( -4.650 -2.685 2.346) 5.859 1.446 ( 3.696 2.134 0.525) 4.300 1.508 ( 3.631 2.096 8.587) 9.556 1.548 ( -0.960 -0.554 4.942) 5.065 1.673 ( -3.316 -1.914 -0.146) 3.832 1.749 ( 1.004 0.580 -1.057) 1.569 1.800 ( 3.349 1.933 5.907) 7.060 1.891 ( 2.069 1.195 -3.137) 3.943 1.905 ( -1.188 -0.686 -1.102) 1.759 2.007 ( 2.344 1.353 1.263) 2.987 2.103 ( 1.730 0.999 -2.722) 3.376 2.178 ( -4.550 -2.627 -0.103) 5.255 2.305 ( -3.638 -2.100 -4.998) 6.529 2.357 ( 0.412 0.238 -0.194) 0.513 2.430 ( -6.957 -4.017 6.174) 10.132 2.773 ( 2.740 1.582 -0.968) 3.309 2.879 ( 4.121 2.379 -4.493) 6.544 2.958 ( -0.827 -0.478 -0.480) 1.069 3.101 ( 1.333 0.770 -1.810) 2.376 3.152 ( -0.544 -0.314 -2.187) 2.275 3.249 ( 4.083 2.357 -7.504) 8.862 3.481 ( 4.198 2.424 -6.038) 7.743 3.853 ( -6.291 -3.632 3.176) 7.928 ======================= Grid point 89 (18/42) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.000 0.000 0.245) 0.245 0.981 ( 0.000 0.000 -1.123) 1.123 1.063 ( 0.000 0.000 0.914) 0.914 1.097 ( -0.000 -0.000 2.917) 2.917 1.252 ( 0.000 0.000 6.016) 6.016 1.480 ( 0.000 0.000 -8.508) 8.508 1.556 ( 0.000 0.000 7.168) 7.168 1.565 ( -0.000 -0.000 4.963) 4.963 1.624 ( 0.000 0.000 3.321) 3.321 1.770 ( 0.000 0.000 -2.685) 2.685 1.864 ( -0.000 -0.000 2.400) 2.400 1.871 ( 0.000 0.000 -3.393) 3.393 1.947 ( 0.000 0.000 5.678) 5.678 2.063 ( 0.000 0.000 1.172) 1.172 2.099 ( 0.000 0.000 3.345) 3.345 2.164 ( 0.000 0.000 1.371) 1.371 2.198 ( 0.000 0.000 -9.959) 9.959 2.328 ( 0.000 0.000 2.559) 2.559 2.365 ( 0.000 0.000 0.578) 0.578 2.807 ( 0.000 0.000 -1.416) 1.416 2.922 ( 0.000 0.000 -0.631) 0.631 2.954 ( 0.000 0.000 -4.219) 4.219 3.113 ( 0.000 0.000 -2.700) 2.700 3.144 ( 0.000 0.000 -1.292) 1.292 3.329 ( 0.000 0.000 -10.825) 10.825 3.523 ( 0.000 0.000 -6.235) 6.235 3.762 ( 0.000 0.000 5.687) 5.687 ======================= Grid point 94 (19/42) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 3.898 6.752 7.955) 11.138 0.790 ( 2.880 4.988 10.191) 11.706 1.227 ( -2.171 -3.761 -8.723) 9.744 1.281 ( -2.744 -4.753 -8.192) 9.860 1.375 ( -3.799 -6.580 1.919) 7.836 1.400 ( 4.449 7.705 9.623) 13.106 1.517 ( 0.384 0.665 3.552) 3.634 1.530 ( -2.731 -4.730 5.548) 7.786 1.717 ( 0.280 0.485 -1.525) 1.624 1.756 ( 1.219 2.112 4.339) 4.977 1.813 ( 1.853 3.209 2.800) 4.645 1.821 ( -1.584 -2.744 -3.674) 4.851 1.932 ( -0.612 -1.060 -0.404) 1.289 1.956 ( -0.144 -0.250 -1.413) 1.443 2.078 ( 1.039 1.799 -2.374) 3.155 2.263 ( -1.784 -3.090 -1.235) 3.776 2.319 ( 0.916 1.586 -0.821) 2.007 2.363 ( -1.968 -3.409 -1.711) 4.292 2.556 ( -0.997 -1.727 3.757) 4.253 2.597 ( -2.533 -4.387 1.011) 5.166 2.915 ( 3.430 5.940 -3.728) 7.807 2.973 ( 1.003 1.737 -2.032) 2.855 3.082 ( 1.093 1.893 -2.556) 3.363 3.144 ( -0.844 -1.461 -2.051) 2.656 3.230 ( 1.591 2.756 -5.273) 6.159 3.448 ( 3.327 5.762 -5.923) 8.908 3.896 ( -3.905 -6.764 2.334) 8.152 ======================= Grid point 95 (20/42) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 4.945 8.863 1.732) 10.296 0.931 ( 6.535 3.283 4.916) 8.812 1.093 ( -6.398 -3.290 -2.806) 7.722 1.140 ( -4.394 -6.503 0.724) 7.882 1.262 ( -3.716 -3.333 4.137) 6.483 1.371 ( 2.325 -8.070 -1.054) 8.464 1.558 ( 1.693 2.655 2.581) 4.072 1.607 ( 1.603 4.840 7.170) 8.798 1.666 ( -4.065 0.343 1.002) 4.201 1.774 ( 0.305 0.633 -1.322) 1.497 1.812 ( 2.010 -3.543 -0.979) 4.189 1.877 ( 0.374 0.656 1.722) 1.880 1.948 ( 0.730 3.526 0.895) 3.710 2.014 ( 4.166 0.779 -0.899) 4.332 2.088 ( 0.363 0.174 1.820) 1.864 2.194 ( -0.741 1.244 -5.296) 5.491 2.308 ( -5.364 1.775 -0.766) 5.701 2.360 ( 0.764 -0.101 0.847) 1.145 2.391 ( -8.214 0.819 3.017) 8.789 2.627 ( 7.953 -9.854 0.511) 12.673 2.916 ( -0.608 -1.722 -0.886) 2.030 3.046 ( -1.601 5.004 -4.561) 6.957 3.117 ( 1.604 -0.916 -2.195) 2.868 3.147 ( -0.369 3.819 -3.949) 5.506 3.302 ( 2.874 1.270 -8.755) 9.302 3.521 ( 0.671 0.972 -6.307) 6.417 3.771 ( -2.473 -3.248 5.164) 6.583 ======================= Grid point 101 (21/42) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -0.000 -0.000 5.297) 5.297 1.034 ( -0.180 -0.311 -1.003) 1.065 1.034 ( 0.180 0.311 -1.003) 1.065 1.070 ( 0.000 0.000 -1.299) 1.299 1.223 ( -0.729 -1.262 4.791) 5.008 1.223 ( 0.729 1.262 4.791) 5.008 1.604 ( 0.000 0.000 -0.387) 0.387 1.669 ( -0.415 -0.719 4.674) 4.747 1.669 ( 0.415 0.719 4.674) 4.747 1.763 ( -0.519 -0.899 -0.818) 1.321 1.763 ( 0.519 0.899 -0.818) 1.321 1.889 ( -0.000 -0.000 1.454) 1.454 1.992 ( -0.930 -1.611 -4.768) 5.118 1.992 ( 0.930 1.611 -4.768) 5.118 2.126 ( -0.000 -0.000 6.070) 6.070 2.265 ( 0.000 0.000 -8.613) 8.613 2.330 ( -1.148 -1.988 4.319) 4.891 2.330 ( 1.148 1.988 4.319) 4.891 2.447 ( -2.262 -3.918 1.217) 4.685 2.447 ( 2.262 3.918 1.217) 4.685 2.889 ( -0.000 -0.000 -1.102) 1.102 3.093 ( -0.536 -0.928 -3.158) 3.335 3.093 ( 0.536 0.928 -3.158) 3.335 3.267 ( -2.317 -4.013 -7.725) 9.009 3.267 ( 2.317 4.013 -7.725) 9.009 3.527 ( 0.000 0.000 -6.318) 6.318 3.736 ( -0.000 -0.000 6.168) 6.168 ======================= Grid point 129 (22/42) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 0.000 0.000 -2.729) 2.729 0.869 ( -0.000 0.000 -2.729) 2.729 1.088 ( -0.000 0.000 -0.518) 0.518 1.088 ( 0.000 -0.000 -0.518) 0.518 1.447 ( 0.000 -0.000 20.713) 20.713 1.539 ( 0.000 -0.000 2.100) 2.100 1.602 ( 0.000 0.000 -1.140) 1.140 1.602 ( 0.000 -0.000 -1.140) 1.140 1.775 ( 0.000 -0.000 -6.049) 6.049 1.775 ( 0.000 0.000 -6.049) 6.049 1.791 ( 0.000 0.000 6.017) 6.017 1.809 ( 0.000 0.000 2.132) 2.132 1.988 ( 0.000 -0.000 -3.331) 3.331 1.988 ( 0.000 0.000 -3.331) 3.331 2.074 ( 0.000 0.000 12.386) 12.386 2.195 ( 0.000 0.000 -4.935) 4.935 2.195 ( 0.000 -0.000 -4.935) 4.935 2.471 ( 0.000 0.000 -3.966) 3.966 2.610 ( 0.000 0.000 -4.350) 4.350 2.791 ( 0.000 0.000 4.914) 4.914 2.791 ( 0.000 -0.000 4.914) 4.914 2.935 ( 0.000 0.000 -1.667) 1.667 2.935 ( 0.000 0.000 -1.667) 1.667 3.007 ( 0.000 -0.000 -7.208) 7.208 3.188 ( 0.000 0.000 -0.295) 0.295 3.188 ( 0.000 0.000 -0.295) 0.295 4.057 ( 0.000 -0.000 -2.014) 2.014 ======================= Grid point 130 (23/42) ======================= q-point: ( 0.17 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -0.183 -0.106 3.527) 3.533 0.887 ( 1.522 0.879 -2.273) 2.873 1.055 ( -1.155 -0.667 -3.345) 3.601 1.113 ( 1.885 1.088 -0.762) 2.306 1.493 ( 0.748 0.432 6.787) 6.841 1.550 ( -1.013 -0.585 3.744) 3.922 1.575 ( -0.759 -0.438 0.502) 1.011 1.663 ( 4.479 2.586 6.931) 8.648 1.711 ( -3.394 -1.960 1.282) 4.124 1.733 ( -1.342 -0.775 -0.462) 1.617 1.764 ( -0.944 -0.545 -5.656) 5.760 1.840 ( 0.730 0.421 0.637) 1.057 1.945 ( -3.015 -1.741 -1.165) 3.671 1.982 ( 0.099 0.057 -1.278) 1.283 2.106 ( 2.377 1.372 9.307) 9.703 2.170 ( -2.060 -1.190 -6.173) 6.616 2.225 ( 2.404 1.388 -6.030) 6.638 2.474 ( -8.686 -5.015 -0.151) 10.031 2.562 ( 4.999 2.886 -2.640) 6.347 2.739 ( -2.621 -1.513 2.712) 4.064 2.795 ( 0.378 0.218 3.799) 3.824 2.934 ( 1.485 0.857 -3.572) 3.962 2.943 ( 1.783 1.030 -2.910) 3.565 3.150 ( 1.598 0.923 -2.761) 3.321 3.159 ( -1.425 -0.823 -0.860) 1.857 3.209 ( 4.894 2.825 -3.899) 6.866 4.010 ( -3.516 -2.030 -0.531) 4.094 ======================= Grid point 131 (24/42) ======================= q-point: ( 0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 1.540 0.889 6.055) 6.311 0.937 ( 1.921 1.109 -2.950) 3.690 1.049 ( 0.546 0.315 -1.646) 1.763 1.159 ( 1.054 0.609 -1.462) 1.902 1.428 ( -5.114 -2.953 6.094) 8.486 1.451 ( -3.107 -1.794 0.853) 3.688 1.613 ( 1.195 0.690 2.267) 2.654 1.674 ( -0.123 -0.071 0.739) 0.752 1.706 ( 0.762 0.440 1.919) 2.111 1.716 ( -0.662 -0.382 -0.332) 0.833 1.791 ( 0.037 0.022 -2.002) 2.003 1.868 ( -1.660 -0.958 -3.164) 3.699 1.906 ( 4.317 2.492 2.013) 5.376 1.998 ( 1.341 0.774 -0.758) 1.724 2.113 ( -1.645 -0.950 -4.567) 4.946 2.189 ( 3.831 2.212 6.572) 7.922 2.260 ( -5.938 -3.428 2.675) 7.360 2.286 ( 0.384 0.222 -5.317) 5.335 2.563 ( -5.010 -2.893 5.995) 8.331 2.768 ( 3.910 2.257 -1.152) 4.660 2.813 ( 1.559 0.900 -0.304) 1.826 2.942 ( -0.343 -0.198 -1.118) 1.186 3.034 ( 3.763 2.173 -6.007) 7.414 3.093 ( -2.352 -1.358 -2.622) 3.775 3.146 ( -0.768 -0.443 -1.979) 2.168 3.341 ( 3.579 2.066 -7.226) 8.325 3.914 ( -3.569 -2.060 2.579) 4.862 ======================= Grid point 132 (25/42) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 0.000 -2.099) 2.099 0.941 ( -0.000 -0.000 3.112) 3.112 1.089 ( -0.000 -0.000 -3.295) 3.295 1.139 ( 0.000 0.000 4.607) 4.607 1.375 ( -0.000 -0.000 5.481) 5.481 1.398 ( 0.000 0.000 1.920) 1.920 1.617 ( 0.000 0.000 0.859) 0.859 1.686 ( 0.000 0.000 4.633) 4.633 1.706 ( -0.000 -0.000 2.450) 2.450 1.718 ( 0.000 0.000 -2.204) 2.204 1.787 ( 0.000 0.000 -4.291) 4.291 1.835 ( 0.000 0.000 -4.076) 4.076 1.977 ( -0.000 -0.000 -5.420) 5.420 2.035 ( 0.000 0.000 -1.824) 1.824 2.094 ( 0.000 0.000 -1.934) 1.934 2.145 ( 0.000 0.000 3.421) 3.421 2.273 ( 0.000 0.000 7.381) 7.381 2.314 ( 0.000 0.000 -1.463) 1.463 2.453 ( 0.000 0.000 7.350) 7.350 2.802 ( 0.000 0.000 1.164) 1.164 2.896 ( 0.000 0.000 -1.660) 1.660 2.898 ( -0.000 -0.000 -1.746) 1.746 3.054 ( -0.000 -0.000 -3.066) 3.066 3.095 ( 0.000 0.000 -6.866) 6.866 3.137 ( 0.000 0.000 -4.198) 4.198 3.380 ( 0.000 0.000 -7.380) 7.380 3.866 ( 0.000 0.000 4.288) 4.288 ======================= Grid point 137 (26/42) ======================= q-point: ( 0.17 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.824 1.427 6.335) 6.546 0.917 ( 1.148 1.989 -1.917) 2.991 1.054 ( 0.315 0.546 -4.614) 4.657 1.140 ( 0.517 0.895 -0.097) 1.038 1.459 ( -3.334 -5.775 5.142) 8.421 1.477 ( -1.557 -2.696 0.954) 3.256 1.591 ( 0.224 0.387 2.807) 2.843 1.693 ( 0.482 0.835 -0.715) 1.200 1.696 ( 0.456 0.791 4.356) 4.451 1.738 ( -0.723 -1.253 -3.941) 4.198 1.773 ( 1.246 2.158 1.293) 2.807 1.866 ( 1.688 2.924 -0.172) 3.381 1.921 ( -0.914 -1.583 0.997) 2.082 1.934 ( -0.956 -1.655 -0.761) 2.057 2.141 ( 0.233 0.403 1.121) 1.213 2.177 ( 0.336 0.583 -0.208) 0.704 2.252 ( 1.361 2.357 -5.115) 5.794 2.346 ( -2.946 -5.103 1.139) 6.002 2.623 ( 0.869 1.506 1.736) 2.457 2.662 ( -2.564 -4.441 4.110) 6.572 2.842 ( 1.917 3.321 -1.782) 4.228 2.947 ( 0.387 0.670 -1.246) 1.466 2.998 ( 1.839 3.186 -5.631) 6.726 3.110 ( -1.499 -2.597 -1.241) 3.245 3.153 ( -0.257 -0.445 -2.258) 2.316 3.314 ( 2.806 4.860 -6.893) 8.888 3.939 ( -2.324 -4.026 1.736) 4.962 ======================= Grid point 138 (27/42) ======================= q-point: ( 0.33 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 1.024 2.908 1.343) 3.362 0.960 ( 0.443 1.304 -2.248) 2.636 1.067 ( 0.851 0.923 0.307) 1.293 1.131 ( -0.453 -3.011 1.997) 3.641 1.371 ( -0.548 -1.659 6.685) 6.910 1.402 ( -2.184 -2.838 3.577) 5.061 1.601 ( 0.820 -0.562 0.809) 1.282 1.700 ( -1.110 1.186 0.929) 1.871 1.721 ( -0.071 1.012 1.778) 2.047 1.736 ( 0.220 2.100 -1.157) 2.407 1.780 ( 0.371 -0.853 -2.548) 2.713 1.847 ( -2.150 -0.710 -4.065) 4.653 1.932 ( 2.559 -2.107 -3.062) 4.512 1.972 ( 3.449 -0.593 0.959) 3.629 2.071 ( -2.819 -3.253 -3.953) 5.844 2.254 ( 0.913 5.287 6.067) 8.099 2.281 ( -0.561 4.038 2.438) 4.750 2.316 ( 0.589 1.517 -3.687) 4.031 2.514 ( -6.814 -1.314 7.030) 9.878 2.676 ( 5.333 -6.490 3.735) 9.193 2.883 ( 0.427 -0.186 -2.303) 2.350 2.966 ( -0.994 3.186 -2.817) 4.368 3.049 ( 1.996 -1.122 -5.269) 5.745 3.076 ( -1.050 1.075 -3.182) 3.519 3.152 ( 0.117 0.489 -4.816) 4.842 3.377 ( 0.732 0.989 -7.387) 7.489 3.869 ( -1.225 -1.761 4.123) 4.647 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.33 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -0.531 -0.919 -3.464) 3.623 0.974 ( 0.531 0.919 -3.464) 3.623 1.076 ( -0.000 -0.000 2.285) 2.285 1.085 ( -0.000 -0.000 5.516) 5.516 1.358 ( -0.271 -0.470 7.411) 7.431 1.358 ( 0.271 0.470 7.411) 7.431 1.596 ( -0.000 -0.000 -0.376) 0.376 1.734 ( -0.659 -1.142 -1.530) 2.019 1.734 ( 0.659 1.142 -1.530) 2.019 1.756 ( -0.140 -0.242 0.618) 0.678 1.756 ( 0.140 0.242 0.618) 0.678 1.846 ( -0.000 -0.000 -6.707) 6.707 1.920 ( -1.066 -1.847 -0.055) 2.133 1.920 ( 1.066 1.847 -0.055) 2.133 2.051 ( -0.000 -0.000 -5.019) 5.019 2.326 ( -0.187 -0.324 -3.543) 3.562 2.326 ( 0.187 0.324 -3.543) 3.562 2.356 ( -0.000 -0.000 9.996) 9.996 2.540 ( -2.341 -4.055 6.837) 8.287 2.540 ( 2.341 4.055 6.837) 8.287 2.865 ( -0.000 -0.000 -1.145) 1.145 3.015 ( -0.828 -1.434 -4.364) 4.667 3.015 ( 0.828 1.434 -4.364) 4.667 3.132 ( -1.299 -2.251 -5.223) 5.834 3.132 ( 1.299 2.251 -5.223) 5.834 3.385 ( -0.000 -0.000 -7.224) 7.224 3.849 ( -0.000 -0.000 4.755) 4.755 ======================= Grid point 172 (29/42) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 0.000 -12.588) 12.588 0.635 ( 0.000 0.000 -12.588) 12.588 1.233 ( -0.000 0.000 7.488) 7.488 1.233 ( 0.000 0.000 7.488) 7.488 1.577 ( 0.000 0.000 1.493) 1.493 1.603 ( 0.000 0.000 1.147) 1.147 1.603 ( 0.000 0.000 1.147) 1.147 1.659 ( 0.000 0.000 -4.684) 4.684 1.659 ( 0.000 0.000 -4.684) 4.684 1.816 ( 0.000 -0.000 10.825) 10.825 1.864 ( 0.000 0.000 7.720) 7.720 1.899 ( 0.000 0.000 4.284) 4.284 1.940 ( 0.000 -0.000 -1.005) 1.005 1.940 ( 0.000 0.000 -1.005) 1.005 2.076 ( 0.000 0.000 -6.351) 6.351 2.076 ( 0.000 0.000 -6.351) 6.351 2.254 ( 0.000 0.000 2.567) 2.567 2.394 ( 0.000 0.000 -3.273) 3.273 2.549 ( 0.000 -0.000 0.645) 0.645 2.844 ( 0.000 0.000 -8.637) 8.637 2.859 ( 0.000 0.000 1.395) 1.395 2.859 ( 0.000 0.000 1.395) 1.395 2.920 ( 0.000 0.000 0.457) 0.457 2.920 ( 0.000 0.000 0.457) 0.457 3.184 ( 0.000 -0.000 -0.077) 0.077 3.184 ( 0.000 0.000 -0.077) 0.077 4.021 ( 0.000 -0.000 -1.442) 1.442 ======================= Grid point 173 (30/42) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 4.272 2.467 -10.484) 11.586 0.702 ( 4.922 2.842 -9.998) 11.501 1.211 ( -1.396 -0.806 9.330) 9.469 1.231 ( -0.074 -0.043 6.276) 6.277 1.541 ( -3.913 -2.259 1.281) 4.696 1.589 ( 0.129 0.074 1.191) 1.201 1.613 ( 1.524 0.880 2.268) 2.871 1.652 ( -0.232 -0.134 -3.547) 3.557 1.658 ( 0.005 0.003 -3.958) 3.958 1.781 ( -6.051 -3.493 3.181) 7.677 1.830 ( -0.979 -0.566 3.464) 3.644 1.861 ( -0.118 -0.068 0.663) 0.677 1.947 ( -1.460 -0.843 -0.260) 1.705 1.992 ( 2.231 1.288 4.014) 4.769 2.030 ( -2.073 -1.197 -5.611) 6.100 2.095 ( 2.240 1.293 -5.719) 6.277 2.257 ( 0.833 0.481 4.272) 4.379 2.495 ( 5.142 2.969 -1.404) 6.102 2.519 ( -1.949 -1.125 2.944) 3.706 2.729 ( -1.661 -0.959 -4.610) 4.993 2.859 ( -0.108 -0.062 1.875) 1.879 2.889 ( -0.367 -0.212 0.923) 1.016 2.918 ( -0.003 -0.001 -0.309) 0.309 3.054 ( 6.205 3.583 -5.282) 8.902 3.150 ( -2.624 -1.515 -0.235) 3.039 3.174 ( -0.559 -0.323 -0.523) 0.831 3.998 ( -1.641 -0.948 -0.505) 1.961 ======================= Grid point 174 (31/42) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 4.227 2.440 -7.784) 9.187 0.839 ( 5.390 3.112 -3.735) 7.258 1.182 ( -0.922 -0.532 10.305) 10.360 1.229 ( -0.305 -0.176 4.661) 4.674 1.458 ( -2.175 -1.256 -0.366) 2.538 1.560 ( -3.116 -1.799 5.953) 6.956 1.618 ( -1.057 -0.611 -1.075) 1.627 1.662 ( 0.471 0.272 -3.670) 3.710 1.682 ( 1.594 0.920 -1.254) 2.227 1.687 ( 0.081 0.047 -0.274) 0.289 1.766 ( -3.334 -1.925 -2.705) 4.705 1.820 ( -3.272 -1.889 0.428) 3.803 1.910 ( -1.154 -0.666 -2.410) 2.754 1.998 ( 0.660 0.381 -3.614) 3.693 2.027 ( -0.022 -0.013 0.160) 0.162 2.152 ( 2.009 1.160 -4.711) 5.251 2.310 ( 0.643 0.371 6.264) 6.308 2.431 ( 0.196 0.113 8.973) 8.976 2.640 ( 1.488 0.859 0.849) 1.917 2.736 ( 3.219 1.859 -0.919) 3.829 2.850 ( -0.486 -0.280 2.296) 2.364 2.896 ( 0.926 0.534 -4.513) 4.638 2.923 ( 0.363 0.210 -1.934) 1.979 3.057 ( -4.178 -2.412 -1.399) 5.023 3.120 ( -0.706 -0.407 -1.184) 1.437 3.207 ( 2.733 1.578 -5.203) 6.085 3.954 ( -1.604 -0.926 1.363) 2.299 ======================= Grid point 175 (32/42) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 0.000 0.000 -6.920) 6.920 0.918 ( 0.000 0.000 1.137) 1.137 1.168 ( 0.000 0.000 8.889) 8.889 1.218 ( 0.000 0.000 2.765) 2.765 1.448 ( 0.000 0.000 1.204) 1.204 1.494 ( -0.000 -0.000 5.710) 5.710 1.606 ( 0.000 0.000 -1.261) 1.261 1.674 ( 0.000 0.000 -8.466) 8.466 1.691 ( 0.000 0.000 -1.563) 1.563 1.710 ( 0.000 0.000 -1.006) 1.006 1.730 ( -0.000 -0.000 -0.177) 0.177 1.751 ( 0.000 0.000 0.980) 0.980 1.897 ( 0.000 0.000 -3.164) 3.164 2.018 ( -0.000 -0.000 -3.757) 3.757 2.023 ( 0.000 0.000 -0.661) 0.661 2.186 ( 0.000 0.000 -3.620) 3.620 2.271 ( 0.000 0.000 6.165) 6.165 2.508 ( -0.000 -0.000 9.169) 9.169 2.593 ( 0.000 0.000 6.251) 6.251 2.843 ( 0.000 0.000 2.389) 2.389 2.855 ( 0.000 0.000 -2.525) 2.525 2.874 ( -0.000 -0.000 -0.572) 0.572 2.932 ( 0.000 0.000 -6.830) 6.830 2.987 ( -0.000 -0.000 -3.524) 3.524 3.106 ( 0.000 0.000 -0.767) 0.767 3.242 ( 0.000 0.000 -5.537) 5.537 3.933 ( 0.000 0.000 2.274) 2.274 ======================= Grid point 180 (33/42) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 2.872 4.974 -7.098) 9.131 0.800 ( 3.275 5.672 -6.786) 9.431 1.192 ( -0.532 -0.921 11.068) 11.119 1.222 ( -0.418 -0.724 4.202) 4.284 1.486 ( -1.456 -2.522 -0.041) 2.912 1.567 ( -1.064 -1.843 4.613) 5.080 1.622 ( -0.975 -1.689 0.266) 1.968 1.661 ( 0.182 0.316 -4.585) 4.599 1.669 ( 1.322 2.289 -0.708) 2.736 1.702 ( -1.181 -2.046 0.511) 2.417 1.788 ( -1.787 -3.096 -1.662) 3.942 1.841 ( -1.459 -2.528 0.464) 2.956 1.911 ( -1.050 -1.818 -2.214) 3.051 1.987 ( -0.085 -0.147 -2.217) 2.224 2.030 ( -0.298 -0.516 -0.570) 0.825 2.145 ( 1.775 3.074 -4.378) 5.636 2.301 ( 1.931 3.344 6.023) 7.155 2.445 ( -1.771 -3.068 7.203) 8.027 2.618 ( 3.566 6.177 -1.267) 7.244 2.713 ( -0.564 -0.977 -0.561) 1.260 2.853 ( -0.294 -0.509 1.920) 2.008 2.893 ( 0.500 0.866 -3.035) 3.195 2.920 ( 0.220 0.381 -1.299) 1.371 3.092 ( -2.056 -3.562 -0.609) 4.157 3.114 ( 0.018 0.031 -2.420) 2.420 3.190 ( 1.564 2.709 -4.346) 5.354 3.965 ( -1.061 -1.837 0.885) 2.298 ======================= Grid point 181 (34/42) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 1.345 3.168 -5.003) 6.073 0.906 ( 2.343 2.541 -1.110) 3.631 1.171 ( -0.647 -0.565 8.530) 8.573 1.205 ( 0.046 -1.678 3.365) 3.760 1.457 ( -0.332 0.956 0.857) 1.326 1.510 ( -1.934 -1.935 5.970) 6.567 1.598 ( 0.103 -0.859 -0.690) 1.106 1.666 ( 0.315 -0.340 -7.959) 7.972 1.680 ( 0.557 -0.009 -0.614) 0.830 1.721 ( -1.664 -1.641 -2.005) 3.079 1.730 ( 0.755 1.575 -0.701) 1.882 1.771 ( -2.148 -2.148 0.304) 3.053 1.895 ( 0.119 0.285 -1.958) 1.983 1.990 ( 1.088 -1.527 -1.658) 2.503 2.016 ( -0.124 -0.806 -1.319) 1.551 2.204 ( 0.657 3.196 -3.477) 4.768 2.298 ( -2.306 -1.213 3.047) 4.010 2.485 ( 3.527 4.059 9.154) 10.617 2.643 ( -4.214 0.094 5.256) 6.737 2.748 ( 4.961 -1.707 2.614) 5.861 2.846 ( 0.285 -0.056 -0.552) 0.623 2.914 ( 0.019 0.807 -4.788) 4.855 2.927 ( 0.052 -0.122 -3.548) 3.551 3.020 ( -2.635 -0.087 -2.241) 3.460 3.097 ( 0.069 -1.545 -1.459) 2.126 3.240 ( 0.816 1.089 -5.600) 5.763 3.934 ( -0.539 -0.813 2.215) 2.421 ======================= Grid point 187 (35/42) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -0.567 -0.982 -1.399) 1.801 0.923 ( 0.567 0.982 -1.399) 1.801 1.163 ( -0.000 -0.000 5.763) 5.763 1.182 ( -0.000 -0.000 3.659) 3.659 1.482 ( -0.572 -0.990 3.584) 3.762 1.482 ( 0.572 0.990 3.584) 3.762 1.588 ( -0.000 -0.000 -0.352) 0.352 1.656 ( -0.000 -0.000 -9.970) 9.970 1.687 ( -0.472 -0.818 -0.737) 1.198 1.687 ( 0.472 0.818 -0.737) 1.198 1.749 ( -0.128 -0.222 -0.588) 0.641 1.749 ( 0.128 0.222 -0.588) 0.641 1.937 ( -1.504 -2.605 -0.735) 3.097 1.937 ( 1.504 2.605 -0.735) 3.097 2.004 ( -0.000 -0.000 -0.878) 0.878 2.264 ( -1.079 -1.868 -1.498) 2.627 2.264 ( 1.079 1.868 -1.498) 2.627 2.541 ( -0.000 -0.000 7.438) 7.438 2.679 ( -1.745 -3.023 6.502) 7.380 2.679 ( 1.745 3.023 6.502) 7.380 2.845 ( -0.000 -0.000 -0.732) 0.732 2.921 ( -0.033 -0.057 -4.876) 4.876 2.921 ( 0.033 0.057 -4.876) 4.876 3.055 ( -1.182 -2.047 -2.421) 3.383 3.055 ( 1.182 2.047 -2.421) 3.383 3.250 ( -0.000 -0.000 -5.538) 5.538 3.925 ( -0.000 -0.000 2.579) 2.579 ======================= Grid point 215 (36/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 0.000 0.000) 0.000 0.485 ( 0.000 0.000 0.000) 0.000 1.314 ( -0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.599 ( -0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.632 ( -0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 -0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 -0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 -0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 -0.000 -0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.866 ( -0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.184 ( -0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 217 (37/42) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 5.882 3.396 0.000) 6.792 0.588 ( 7.522 4.343 0.000) 8.686 1.295 ( -1.339 -0.773 0.000) 1.546 1.320 ( 0.810 0.468 0.000) 0.935 1.561 ( -3.388 -1.956 0.000) 3.913 1.596 ( 0.006 0.003 0.000) 0.007 1.613 ( -1.680 -0.970 -0.000) 1.940 1.621 ( 1.879 1.085 0.000) 2.170 1.643 ( 0.895 0.516 0.000) 1.033 1.847 ( -5.682 -3.281 -0.000) 6.561 1.849 ( -6.874 -3.969 -0.000) 7.938 1.879 ( -0.028 -0.016 0.000) 0.032 1.902 ( -0.747 -0.431 0.000) 0.862 1.916 ( -2.540 -1.466 0.000) 2.932 2.036 ( 3.077 1.776 0.000) 3.553 2.097 ( -1.731 -1.000 -0.000) 1.999 2.295 ( 6.596 3.808 0.000) 7.616 2.469 ( 7.140 4.122 0.000) 8.244 2.603 ( -3.469 -2.003 0.000) 4.006 2.631 ( -0.320 -0.184 0.000) 0.369 2.872 ( 0.429 0.248 0.000) 0.496 2.916 ( -1.434 -0.828 0.000) 1.656 2.921 ( -0.760 -0.439 -0.000) 0.877 2.983 ( 6.084 3.513 -0.000) 7.025 3.148 ( -2.808 -1.621 -0.000) 3.242 3.169 ( -1.009 -0.582 0.000) 1.165 3.993 ( -0.906 -0.523 0.000) 1.046 ======================= Grid point 219 (38/42) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 5.063 2.923 0.000) 5.846 0.800 ( 8.681 5.012 0.000) 10.024 1.261 ( -1.215 -0.701 0.000) 1.403 1.370 ( 3.387 1.955 0.000) 3.910 1.427 ( -6.876 -3.970 -0.000) 7.940 1.558 ( -2.283 -1.318 0.000) 2.636 1.595 ( -0.106 -0.061 0.000) 0.122 1.673 ( 1.296 0.748 0.000) 1.497 1.678 ( 2.297 1.326 -0.000) 2.652 1.683 ( -6.105 -3.525 0.000) 7.050 1.739 ( -2.634 -1.521 0.000) 3.042 1.838 ( -3.879 -2.239 0.000) 4.479 1.850 ( -1.040 -0.601 0.000) 1.201 1.943 ( 2.107 1.216 0.000) 2.433 2.035 ( -1.986 -1.147 0.000) 2.293 2.109 ( 2.869 1.657 0.000) 3.313 2.393 ( -0.889 -0.513 0.000) 1.026 2.553 ( 1.805 1.042 0.000) 2.084 2.627 ( 4.407 2.545 0.000) 5.089 2.706 ( 6.109 3.527 0.000) 7.055 2.858 ( -3.059 -1.766 0.000) 3.532 2.883 ( 0.349 0.201 0.000) 0.403 2.900 ( -0.785 -0.453 -0.000) 0.906 3.037 ( -4.487 -2.590 -0.000) 5.181 3.099 ( 0.763 0.440 0.000) 0.881 3.157 ( 0.890 0.514 0.000) 1.028 3.968 ( -0.897 -0.518 0.000) 1.035 ======================= Grid point 221 (39/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 0.000 0.000 0.000) 0.000 0.938 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.862 ( -0.000 -0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 231 (40/42) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 4.059 7.030 0.000) 8.118 0.724 ( 4.645 8.046 0.000) 9.291 1.265 ( -0.978 -1.693 0.000) 1.955 1.350 ( 1.513 2.620 0.000) 3.026 1.472 ( -3.717 -6.437 -0.000) 7.433 1.586 ( -0.986 -1.708 0.000) 1.973 1.593 ( -0.100 -0.173 0.000) 0.200 1.640 ( -0.726 -1.258 0.000) 1.453 1.665 ( 1.534 2.658 0.000) 3.069 1.741 ( -2.505 -4.338 -0.000) 5.009 1.763 ( -2.020 -3.500 0.000) 4.041 1.856 ( -0.830 -1.438 0.000) 1.660 1.862 ( -2.049 -3.548 0.000) 4.097 1.918 ( 1.081 1.872 0.000) 2.161 2.049 ( -1.647 -2.853 0.000) 3.294 2.102 ( 2.098 3.634 0.000) 4.196 2.383 ( 1.162 2.012 0.000) 2.323 2.551 ( -0.598 -1.036 0.000) 1.197 2.602 ( 4.159 7.203 0.000) 8.318 2.659 ( 1.750 3.031 0.000) 3.500 2.883 ( 0.334 0.578 0.000) 0.668 2.883 ( -1.322 -2.289 0.000) 2.643 2.901 ( -0.774 -1.341 -0.000) 1.548 3.069 ( 1.643 2.846 0.000) 3.287 3.086 ( -2.284 -3.956 -0.000) 4.568 3.154 ( -0.103 -0.178 0.000) 0.206 3.974 ( -0.592 -1.025 0.000) 1.184 ======================= Grid point 233 (41/42) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.359 5.444 0.000) 5.455 0.898 ( 5.471 3.405 0.000) 6.444 1.236 ( -0.207 -1.252 0.000) 1.269 1.321 ( -3.854 -5.279 0.000) 6.536 1.431 ( 3.153 3.478 -0.000) 4.694 1.537 ( -2.553 -1.190 0.000) 2.817 1.580 ( -1.273 -3.915 0.000) 4.117 1.589 ( 0.048 -0.360 0.000) 0.363 1.706 ( -0.017 0.533 -0.000) 0.533 1.710 ( -0.170 1.361 0.000) 1.371 1.717 ( -0.184 -0.376 0.000) 0.419 1.780 ( -2.091 -2.701 0.000) 3.416 1.849 ( -0.200 1.430 0.000) 1.444 1.951 ( 1.334 -0.631 0.000) 1.476 2.009 ( -0.284 -1.110 0.000) 1.146 2.174 ( 1.039 3.806 0.000) 3.946 2.340 ( -1.897 -3.734 0.000) 4.189 2.598 ( 2.266 2.313 -0.000) 3.238 2.702 ( -0.128 4.058 0.000) 4.060 2.773 ( 6.337 2.252 0.000) 6.725 2.825 ( -2.306 -0.843 0.000) 2.455 2.876 ( 0.202 -1.752 0.000) 1.763 2.880 ( -1.109 -1.470 -0.000) 1.841 2.994 ( -3.863 -0.177 0.000) 3.867 3.082 ( 0.485 -1.899 0.000) 1.960 3.177 ( 0.827 0.957 0.000) 1.265 3.957 ( -0.304 -0.470 0.000) 0.560 ======================= Grid point 245 (42/42) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -1.288 -2.232 0.000) 2.577 0.911 ( 1.288 2.232 0.000) 2.577 1.221 ( -0.000 -0.000 0.000) 0.000 1.251 ( -0.000 -0.000 0.000) 0.000 1.504 ( -1.345 -2.330 0.000) 2.690 1.504 ( 1.345 2.330 0.000) 2.690 1.524 ( 0.000 0.000 0.000) 0.000 1.584 ( -0.000 -0.000 0.000) 0.000 1.710 ( -0.160 -0.277 0.000) 0.319 1.710 ( 0.160 0.277 0.000) 0.319 1.737 ( -0.684 -1.185 -0.000) 1.368 1.737 ( 0.684 1.185 0.000) 1.368 1.909 ( -1.581 -2.739 0.000) 3.163 1.909 ( 1.581 2.739 0.000) 3.163 1.996 ( -0.000 -0.000 0.000) 0.000 2.257 ( -1.949 -3.376 0.000) 3.898 2.257 ( 1.949 3.376 0.000) 3.898 2.624 ( -0.000 -0.000 0.000) 0.000 2.781 ( -1.203 -2.083 0.000) 2.405 2.781 ( 1.203 2.083 -0.000) 2.405 2.836 ( -0.821 -1.423 -0.000) 1.643 2.836 ( 0.821 1.423 0.000) 1.643 2.837 ( 0.000 0.000 0.000) 0.000 3.031 ( -1.305 -2.261 0.000) 2.611 3.031 ( 1.305 2.261 0.000) 2.611 3.187 ( -0.000 -0.000 0.000) 0.000 3.951 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/9720 10.0 35.587 35.587 36.564 -0.000 -0.000 0.000 3/9720 20.0 6.710 6.710 7.074 -0.000 -0.000 0.000 3/9720 30.0 3.502 3.502 3.885 -0.000 -0.000 0.000 3/9720 40.0 2.413 2.413 2.764 -0.000 -0.000 0.000 3/9720 50.0 1.866 1.866 2.178 -0.000 0.000 0.000 3/9720 60.0 1.531 1.531 1.808 -0.000 0.000 0.000 3/9720 70.0 1.302 1.302 1.549 -0.000 0.000 0.000 3/9720 80.0 1.135 1.135 1.357 -0.000 0.000 0.000 3/9720 90.0 1.006 1.006 1.208 -0.000 0.000 0.000 3/9720 100.0 0.904 0.904 1.088 -0.000 0.000 0.000 3/9720 110.0 0.821 0.821 0.990 -0.000 0.000 0.000 3/9720 120.0 0.752 0.752 0.909 -0.000 0.000 0.000 3/9720 130.0 0.694 0.694 0.839 -0.000 0.000 0.000 3/9720 140.0 0.644 0.644 0.780 -0.000 0.000 0.000 3/9720 150.0 0.601 0.601 0.728 -0.000 0.000 0.000 3/9720 160.0 0.564 0.564 0.683 -0.000 0.000 0.000 3/9720 170.0 0.530 0.530 0.643 -0.000 0.000 0.000 3/9720 180.0 0.501 0.501 0.608 -0.000 0.000 0.000 3/9720 190.0 0.474 0.474 0.576 -0.000 0.000 0.000 3/9720 200.0 0.451 0.451 0.547 -0.000 0.000 0.000 3/9720 210.0 0.429 0.429 0.521 -0.000 0.000 0.000 3/9720 220.0 0.410 0.410 0.498 -0.000 0.000 0.000 3/9720 230.0 0.392 0.392 0.476 -0.000 0.000 0.000 3/9720 240.0 0.376 0.376 0.457 -0.000 0.000 0.000 3/9720 250.0 0.361 0.361 0.438 -0.000 0.000 0.000 3/9720 260.0 0.347 0.347 0.422 -0.000 0.000 0.000 3/9720 270.0 0.334 0.334 0.406 -0.000 0.000 0.000 3/9720 280.0 0.322 0.322 0.391 -0.000 0.000 0.000 3/9720 290.0 0.311 0.311 0.378 -0.000 0.000 0.000 3/9720 300.0 0.300 0.300 0.365 -0.000 0.000 0.000 3/9720 310.0 0.291 0.291 0.354 -0.000 0.000 0.000 3/9720 320.0 0.282 0.282 0.343 -0.000 0.000 0.000 3/9720 330.0 0.273 0.273 0.332 -0.000 0.000 0.000 3/9720 340.0 0.265 0.265 0.323 -0.000 0.000 0.000 3/9720 350.0 0.257 0.257 0.313 -0.000 0.000 0.000 3/9720 360.0 0.250 0.250 0.305 -0.000 0.000 0.000 3/9720 370.0 0.244 0.244 0.296 -0.000 0.000 0.000 3/9720 380.0 0.237 0.237 0.289 -0.000 0.000 0.000 3/9720 390.0 0.231 0.231 0.281 -0.000 0.000 0.000 3/9720 400.0 0.225 0.225 0.274 -0.000 0.000 0.000 3/9720 410.0 0.220 0.220 0.268 -0.000 0.000 0.000 3/9720 420.0 0.215 0.215 0.261 -0.000 0.000 0.000 3/9720 430.0 0.210 0.210 0.255 -0.000 0.000 0.000 3/9720 440.0 0.205 0.205 0.249 -0.000 0.000 0.000 3/9720 450.0 0.200 0.200 0.244 -0.000 0.000 0.000 3/9720 460.0 0.196 0.196 0.239 -0.000 0.000 0.000 3/9720 470.0 0.192 0.192 0.233 -0.000 0.000 0.000 3/9720 480.0 0.188 0.188 0.229 -0.000 0.000 0.000 3/9720 490.0 0.184 0.184 0.224 -0.000 0.000 0.000 3/9720 500.0 0.180 0.180 0.219 -0.000 0.000 0.000 3/9720 510.0 0.177 0.177 0.215 -0.000 0.000 0.000 3/9720 520.0 0.173 0.173 0.211 -0.000 0.000 0.000 3/9720 530.0 0.170 0.170 0.207 -0.000 0.000 0.000 3/9720 540.0 0.167 0.167 0.203 -0.000 0.000 0.000 3/9720 550.0 0.164 0.164 0.200 -0.000 0.000 0.000 3/9720 560.0 0.161 0.161 0.196 -0.000 0.000 0.000 3/9720 570.0 0.158 0.158 0.193 -0.000 0.000 0.000 3/9720 580.0 0.155 0.155 0.189 -0.000 0.000 0.000 3/9720 590.0 0.153 0.153 0.186 -0.000 0.000 0.000 3/9720 600.0 0.150 0.150 0.183 -0.000 0.000 0.000 3/9720 610.0 0.148 0.148 0.180 -0.000 0.000 0.000 3/9720 620.0 0.145 0.145 0.177 -0.000 0.000 0.000 3/9720 630.0 0.143 0.143 0.174 -0.000 0.000 0.000 3/9720 640.0 0.141 0.141 0.172 -0.000 0.000 0.000 3/9720 650.0 0.139 0.139 0.169 -0.000 0.000 0.000 3/9720 660.0 0.137 0.137 0.166 -0.000 0.000 0.000 3/9720 670.0 0.135 0.135 0.164 -0.000 0.000 0.000 3/9720 680.0 0.133 0.133 0.161 -0.000 0.000 0.000 3/9720 690.0 0.131 0.131 0.159 -0.000 0.000 0.000 3/9720 700.0 0.129 0.129 0.157 -0.000 0.000 0.000 3/9720 710.0 0.127 0.127 0.155 -0.000 0.000 0.000 3/9720 720.0 0.125 0.125 0.152 -0.000 0.000 0.000 3/9720 730.0 0.123 0.123 0.150 -0.000 0.000 0.000 3/9720 740.0 0.122 0.122 0.148 -0.000 0.000 0.000 3/9720 750.0 0.120 0.120 0.146 -0.000 0.000 0.000 3/9720 760.0 0.119 0.119 0.144 -0.000 0.000 0.000 3/9720 770.0 0.117 0.117 0.143 -0.000 0.000 0.000 3/9720 780.0 0.116 0.116 0.141 -0.000 0.000 0.000 3/9720 790.0 0.114 0.114 0.139 -0.000 0.000 0.000 3/9720 800.0 0.113 0.113 0.137 -0.000 0.000 0.000 3/9720 810.0 0.111 0.111 0.136 -0.000 0.000 0.000 3/9720 820.0 0.110 0.110 0.134 -0.000 0.000 0.000 3/9720 830.0 0.109 0.109 0.132 -0.000 0.000 0.000 3/9720 840.0 0.107 0.107 0.131 -0.000 0.000 0.000 3/9720 850.0 0.106 0.106 0.129 -0.000 0.000 0.000 3/9720 860.0 0.105 0.105 0.128 -0.000 0.000 0.000 3/9720 870.0 0.104 0.104 0.126 -0.000 0.000 0.000 3/9720 880.0 0.102 0.102 0.125 -0.000 0.000 0.000 3/9720 890.0 0.101 0.101 0.123 -0.000 0.000 0.000 3/9720 900.0 0.100 0.100 0.122 -0.000 0.000 0.000 3/9720 910.0 0.099 0.099 0.121 -0.000 0.000 0.000 3/9720 920.0 0.098 0.098 0.119 -0.000 0.000 0.000 3/9720 930.0 0.097 0.097 0.118 -0.000 0.000 0.000 3/9720 940.0 0.096 0.096 0.117 -0.000 0.000 0.000 3/9720 950.0 0.095 0.095 0.116 -0.000 0.000 0.000 3/9720 960.0 0.094 0.094 0.114 -0.000 0.000 0.000 3/9720 970.0 0.093 0.093 0.113 -0.000 0.000 0.000 3/9720 980.0 0.092 0.092 0.112 -0.000 0.000 0.000 3/9720 990.0 0.091 0.091 0.111 -0.000 0.000 0.000 3/9720 1000.0 0.090 0.090 0.110 -0.000 0.000 0.000 3/9720 Thermal conductivity related properties were written into "kappa-m6610.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:23:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|