----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:07:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.202234720000000 -8.376030879999998 0.000000000000000 b 2.202234720000000 8.376030879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.509684669999999 Atomic positions (fractional): *1 Cd 0.53937685815160 0.46062314184840 0.25000000000000 112.411 2 Cd 0.46062314184840 0.53937685815160 0.75000000000000 112.411 *3 Te 0.62189239078283 0.37810760921717 0.04152889421607 127.600 4 Te 0.37810760921717 0.62189239078283 0.95847110578393 127.600 *5 Te 0.06615552379732 0.93384447620268 0.75000000000000 127.600 6 Te 0.93384447620268 0.06615552379732 0.25000000000000 127.600 7 Te 0.62189239078283 0.37810760921717 0.45847110578393 127.600 8 Te 0.37810760921717 0.62189239078283 0.54152889421607 127.600 *9 Cs 0.24817353150413 0.75182646849587 0.25000000000000 132.905 10 Cs 0.75182646849587 0.24817353150413 0.75000000000000 132.905 *11 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 12 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.404469440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.752061759999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.509684669999999 Atomic positions (fractional): *1 Cd 0.00000000000000 0.46062314184840 0.25000000000000 112.411 > 1 2 Cd 0.50000000000000 0.03937685815160 0.75000000000000 112.411 > 2 3 Cd 0.50000000000000 0.96062314184840 0.25000000000000 112.411 > 1 4 Cd 0.00000000000000 0.53937685815160 0.75000000000000 112.411 > 2 *5 Te 0.00000000000000 0.37810760921717 0.04152889421607 127.600 > 3 6 Te 0.50000000000000 0.12189239078283 0.95847110578393 127.600 > 4 *7 Te 0.50000000000000 0.43384447620268 0.75000000000000 127.600 > 5 8 Te 0.00000000000000 0.06615552379732 0.25000000000000 127.600 > 6 9 Te 0.00000000000000 0.37810760921717 0.45847110578393 127.600 > 7 10 Te 0.50000000000000 0.12189239078283 0.54152889421607 127.600 > 8 11 Te 0.50000000000000 0.87810760921717 0.04152889421607 127.600 > 3 12 Te 0.00000000000000 0.62189239078283 0.95847110578393 127.600 > 4 13 Te 0.00000000000000 0.93384447620268 0.75000000000000 127.600 > 5 14 Te 0.50000000000000 0.56615552379732 0.25000000000000 127.600 > 6 15 Te 0.50000000000000 0.87810760921717 0.45847110578393 127.600 > 7 16 Te 0.00000000000000 0.62189239078283 0.54152889421607 127.600 > 8 *17 Cs 0.50000000000000 0.25182646849587 0.25000000000000 132.905 > 9 18 Cs 0.00000000000000 0.24817353150413 0.75000000000000 132.905 > 10 19 Cs 0.00000000000000 0.75182646849587 0.25000000000000 132.905 > 9 20 Cs 0.50000000000000 0.74817353150413 0.75000000000000 132.905 > 10 *21 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 11 22 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 12 23 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 11 24 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.213408319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.752061759999997 0.000000000000000 c 0.000000000000000 0.000000000000000 23.019369339999997 Atomic positions (fractional): *1 Cd 0.00000000000000 0.46062314184840 0.12500000000000 112.411 > 1 2 Cd 0.33333333333333 0.46062314184840 0.12500000000000 112.411 > 1 3 Cd 0.66666666666667 0.46062314184840 0.12500000000000 112.411 > 1 4 Cd 0.00000000000000 0.46062314184840 0.62500000000000 112.411 > 1 5 Cd 0.33333333333333 0.46062314184840 0.62500000000000 112.411 > 1 6 Cd 0.66666666666667 0.46062314184840 0.62500000000000 112.411 > 1 7 Cd 0.16666666666667 0.03937685815160 0.37500000000000 112.411 > 2 8 Cd 0.50000000000000 0.03937685815160 0.37500000000000 112.411 > 2 9 Cd 0.83333333333333 0.03937685815160 0.37500000000000 112.411 > 2 10 Cd 0.16666666666667 0.03937685815160 0.87500000000000 112.411 > 2 11 Cd 0.50000000000000 0.03937685815160 0.87500000000000 112.411 > 2 12 Cd 0.83333333333333 0.03937685815160 0.87500000000000 112.411 > 2 13 Cd 0.16666666666667 0.96062314184840 0.12500000000000 112.411 > 1 14 Cd 0.50000000000000 0.96062314184840 0.12500000000000 112.411 > 1 15 Cd 0.83333333333333 0.96062314184840 0.12500000000000 112.411 > 1 16 Cd 0.16666666666667 0.96062314184840 0.62500000000000 112.411 > 1 17 Cd 0.50000000000000 0.96062314184840 0.62500000000000 112.411 > 1 18 Cd 0.83333333333333 0.96062314184840 0.62500000000000 112.411 > 1 19 Cd 0.00000000000000 0.53937685815160 0.37500000000000 112.411 > 2 20 Cd 0.33333333333333 0.53937685815160 0.37500000000000 112.411 > 2 21 Cd 0.66666666666667 0.53937685815160 0.37500000000000 112.411 > 2 22 Cd 0.00000000000000 0.53937685815160 0.87500000000000 112.411 > 2 23 Cd 0.33333333333333 0.53937685815160 0.87500000000000 112.411 > 2 24 Cd 0.66666666666667 0.53937685815160 0.87500000000000 112.411 > 2 *25 Te 0.00000000000000 0.37810760921717 0.02076444710803 127.600 > 3 26 Te 0.33333333333333 0.37810760921717 0.02076444710803 127.600 > 3 27 Te 0.66666666666667 0.37810760921717 0.02076444710803 127.600 > 3 28 Te 0.00000000000000 0.37810760921717 0.52076444710803 127.600 > 3 29 Te 0.33333333333333 0.37810760921717 0.52076444710803 127.600 > 3 30 Te 0.66666666666667 0.37810760921717 0.52076444710803 127.600 > 3 31 Te 0.16666666666667 0.12189239078283 0.47923555289197 127.600 > 4 32 Te 0.50000000000000 0.12189239078283 0.47923555289197 127.600 > 4 33 Te 0.83333333333333 0.12189239078283 0.47923555289197 127.600 > 4 34 Te 0.16666666666667 0.12189239078283 0.97923555289197 127.600 > 4 35 Te 0.50000000000000 0.12189239078283 0.97923555289197 127.600 > 4 36 Te 0.83333333333333 0.12189239078283 0.97923555289197 127.600 > 4 *37 Te 0.16666666666667 0.43384447620268 0.37500000000000 127.600 > 5 38 Te 0.50000000000000 0.43384447620268 0.37500000000000 127.600 > 5 39 Te 0.83333333333333 0.43384447620268 0.37500000000000 127.600 > 5 40 Te 0.16666666666667 0.43384447620268 0.87500000000000 127.600 > 5 41 Te 0.50000000000000 0.43384447620268 0.87500000000000 127.600 > 5 42 Te 0.83333333333333 0.43384447620268 0.87500000000000 127.600 > 5 43 Te 0.00000000000000 0.06615552379732 0.12500000000000 127.600 > 6 44 Te 0.33333333333333 0.06615552379732 0.12500000000000 127.600 > 6 45 Te 0.66666666666667 0.06615552379732 0.12500000000000 127.600 > 6 46 Te 0.00000000000000 0.06615552379732 0.62500000000000 127.600 > 6 47 Te 0.33333333333333 0.06615552379732 0.62500000000000 127.600 > 6 48 Te 0.66666666666667 0.06615552379732 0.62500000000000 127.600 > 6 49 Te 0.00000000000000 0.37810760921717 0.22923555289197 127.600 > 7 50 Te 0.33333333333333 0.37810760921717 0.22923555289197 127.600 > 7 51 Te 0.66666666666667 0.37810760921717 0.22923555289197 127.600 > 7 52 Te 0.00000000000000 0.37810760921717 0.72923555289197 127.600 > 7 53 Te 0.33333333333333 0.37810760921717 0.72923555289197 127.600 > 7 54 Te 0.66666666666667 0.37810760921717 0.72923555289197 127.600 > 7 55 Te 0.16666666666667 0.12189239078283 0.27076444710803 127.600 > 8 56 Te 0.50000000000000 0.12189239078283 0.27076444710803 127.600 > 8 57 Te 0.83333333333333 0.12189239078283 0.27076444710803 127.600 > 8 58 Te 0.16666666666667 0.12189239078283 0.77076444710803 127.600 > 8 59 Te 0.50000000000000 0.12189239078283 0.77076444710803 127.600 > 8 60 Te 0.83333333333333 0.12189239078283 0.77076444710803 127.600 > 8 61 Te 0.16666666666667 0.87810760921717 0.02076444710803 127.600 > 3 62 Te 0.50000000000000 0.87810760921717 0.02076444710803 127.600 > 3 63 Te 0.83333333333333 0.87810760921717 0.02076444710803 127.600 > 3 64 Te 0.16666666666667 0.87810760921717 0.52076444710803 127.600 > 3 65 Te 0.50000000000000 0.87810760921717 0.52076444710803 127.600 > 3 66 Te 0.83333333333333 0.87810760921717 0.52076444710803 127.600 > 3 67 Te 0.00000000000000 0.62189239078283 0.47923555289197 127.600 > 4 68 Te 0.33333333333333 0.62189239078283 0.47923555289197 127.600 > 4 69 Te 0.66666666666667 0.62189239078283 0.47923555289197 127.600 > 4 70 Te 0.00000000000000 0.62189239078283 0.97923555289197 127.600 > 4 71 Te 0.33333333333333 0.62189239078283 0.97923555289197 127.600 > 4 72 Te 0.66666666666667 0.62189239078283 0.97923555289197 127.600 > 4 73 Te 0.00000000000000 0.93384447620268 0.37500000000000 127.600 > 5 74 Te 0.33333333333333 0.93384447620268 0.37500000000000 127.600 > 5 75 Te 0.66666666666667 0.93384447620268 0.37500000000000 127.600 > 5 76 Te 0.00000000000000 0.93384447620268 0.87500000000000 127.600 > 5 77 Te 0.33333333333333 0.93384447620268 0.87500000000000 127.600 > 5 78 Te 0.66666666666667 0.93384447620268 0.87500000000000 127.600 > 5 79 Te 0.16666666666667 0.56615552379732 0.12500000000000 127.600 > 6 80 Te 0.50000000000000 0.56615552379732 0.12500000000000 127.600 > 6 81 Te 0.83333333333333 0.56615552379732 0.12500000000000 127.600 > 6 82 Te 0.16666666666667 0.56615552379732 0.62500000000000 127.600 > 6 83 Te 0.50000000000000 0.56615552379732 0.62500000000000 127.600 > 6 84 Te 0.83333333333333 0.56615552379732 0.62500000000000 127.600 > 6 85 Te 0.16666666666667 0.87810760921717 0.22923555289197 127.600 > 7 86 Te 0.50000000000000 0.87810760921717 0.22923555289197 127.600 > 7 87 Te 0.83333333333333 0.87810760921717 0.22923555289197 127.600 > 7 88 Te 0.16666666666667 0.87810760921717 0.72923555289197 127.600 > 7 89 Te 0.50000000000000 0.87810760921717 0.72923555289197 127.600 > 7 90 Te 0.83333333333333 0.87810760921717 0.72923555289197 127.600 > 7 91 Te 0.00000000000000 0.62189239078283 0.27076444710803 127.600 > 8 92 Te 0.33333333333333 0.62189239078283 0.27076444710803 127.600 > 8 93 Te 0.66666666666667 0.62189239078283 0.27076444710803 127.600 > 8 94 Te 0.00000000000000 0.62189239078283 0.77076444710803 127.600 > 8 95 Te 0.33333333333333 0.62189239078283 0.77076444710803 127.600 > 8 96 Te 0.66666666666667 0.62189239078283 0.77076444710803 127.600 > 8 *97 Cs 0.16666666666667 0.25182646849587 0.12500000000000 132.905 > 9 98 Cs 0.50000000000000 0.25182646849587 0.12500000000000 132.905 > 9 99 Cs 0.83333333333333 0.25182646849587 0.12500000000000 132.905 > 9 100 Cs 0.16666666666667 0.25182646849587 0.62500000000000 132.905 > 9 101 Cs 0.50000000000000 0.25182646849587 0.62500000000000 132.905 > 9 102 Cs 0.83333333333333 0.25182646849587 0.62500000000000 132.905 > 9 103 Cs 0.00000000000000 0.24817353150413 0.37500000000000 132.905 > 10 104 Cs 0.33333333333333 0.24817353150413 0.37500000000000 132.905 > 10 105 Cs 0.66666666666667 0.24817353150413 0.37500000000000 132.905 > 10 106 Cs 0.00000000000000 0.24817353150413 0.87500000000000 132.905 > 10 107 Cs 0.33333333333333 0.24817353150413 0.87500000000000 132.905 > 10 108 Cs 0.66666666666667 0.24817353150413 0.87500000000000 132.905 > 10 109 Cs 0.00000000000000 0.75182646849587 0.12500000000000 132.905 > 9 110 Cs 0.33333333333333 0.75182646849587 0.12500000000000 132.905 > 9 111 Cs 0.66666666666667 0.75182646849587 0.12500000000000 132.905 > 9 112 Cs 0.00000000000000 0.75182646849587 0.62500000000000 132.905 > 9 113 Cs 0.33333333333333 0.75182646849587 0.62500000000000 132.905 > 9 114 Cs 0.66666666666667 0.75182646849587 0.62500000000000 132.905 > 9 115 Cs 0.16666666666667 0.74817353150413 0.37500000000000 132.905 > 10 116 Cs 0.50000000000000 0.74817353150413 0.37500000000000 132.905 > 10 117 Cs 0.83333333333333 0.74817353150413 0.37500000000000 132.905 > 10 118 Cs 0.16666666666667 0.74817353150413 0.87500000000000 132.905 > 10 119 Cs 0.50000000000000 0.74817353150413 0.87500000000000 132.905 > 10 120 Cs 0.83333333333333 0.74817353150413 0.87500000000000 132.905 > 10 *121 Lu 0.00000000000000 0.00000000000000 0.25000000000000 174.967 > 11 122 Lu 0.33333333333333 0.00000000000000 0.25000000000000 174.967 > 11 123 Lu 0.66666666666667 0.00000000000000 0.25000000000000 174.967 > 11 124 Lu 0.00000000000000 0.00000000000000 0.75000000000000 174.967 > 11 125 Lu 0.33333333333333 0.00000000000000 0.75000000000000 174.967 > 11 126 Lu 0.66666666666667 0.00000000000000 0.75000000000000 174.967 > 11 127 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 12 128 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 12 129 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 12 130 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 12 131 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 12 132 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 12 133 Lu 0.16666666666667 0.50000000000000 0.25000000000000 174.967 > 11 134 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 11 135 Lu 0.83333333333333 0.50000000000000 0.25000000000000 174.967 > 11 136 Lu 0.16666666666667 0.50000000000000 0.75000000000000 174.967 > 11 137 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 11 138 Lu 0.83333333333333 0.50000000000000 0.75000000000000 174.967 > 11 139 Lu 0.16666666666667 0.50000000000000 0.00000000000000 174.967 > 12 140 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 12 141 Lu 0.83333333333333 0.50000000000000 0.00000000000000 174.967 > 12 142 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 12 143 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 12 144 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8782729 0.0000000 0.0000000 0.0000000 5.3632803 0.0000000 0.0000000 0.0000000 8.3834582 -------------------------- Born effective charges -------------------------- 1 Cd 1.9226919 0.0000000 0.0000000 0.0000000 0.7543997 0.0000000 0.0000000 0.0000000 2.0038470 2 Cd 1.9226919 0.0000000 0.0000000 0.0000000 0.7543997 0.0000000 0.0000000 0.0000000 2.0038470 3 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 0.0341935 0.0000000 0.0325550 -2.2327860 4 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 0.0341935 0.0000000 0.0325550 -2.2327860 5 Te -2.1428288 0.0000000 0.0000000 0.0000000 -1.1967212 0.0000000 0.0000000 0.0000000 -3.3950852 6 Te -2.1428288 0.0000000 0.0000000 0.0000000 -1.1967212 0.0000000 0.0000000 0.0000000 -3.3950852 7 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 -0.0341935 0.0000000 -0.0325550 -2.2327860 8 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 -0.0341935 0.0000000 -0.0325550 -2.2327860 9 Cs 1.2338617 0.0000000 0.0000000 0.0000000 1.9780348 0.0000000 0.0000000 0.0000000 1.3701408 10 Cs 1.2338617 0.0000000 0.0000000 0.0000000 1.9780348 0.0000000 0.0000000 0.0000000 1.3701408 11 Lu 5.1689419 0.0000000 0.0000000 0.0000000 1.6548888 0.2309078 0.0000000 0.1516626 4.4866695 12 Lu 5.1689419 0.0000000 0.0000000 0.0000000 1.6548888 -0.2309078 0.0000000 -0.1516626 4.4866695 ---------------------------------------------------------------------------- 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: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.612 Solver_block: 200 / 240 - Time: 1.641 Solver_block: 240 / 240 - Time: 0.730 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:07:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:07:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.202234720000000 -8.376030879999998 0.000000000000000 b 2.202234720000000 8.376030879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.509684669999999 Atomic positions (fractional): 1 Cd 0.53937685815160 0.46062314184840 0.25000000000000 112.411 2 Cd 0.46062314184840 0.53937685815160 0.75000000000000 112.411 3 Te 0.62189239078283 0.37810760921717 0.04152889421607 127.600 4 Te 0.37810760921717 0.62189239078283 0.95847110578393 127.600 5 Te 0.06615552379732 0.93384447620268 0.75000000000000 127.600 6 Te 0.93384447620268 0.06615552379732 0.25000000000000 127.600 7 Te 0.62189239078283 0.37810760921717 0.45847110578393 127.600 8 Te 0.37810760921717 0.62189239078283 0.54152889421607 127.600 9 Cs 0.24817353150413 0.75182646849587 0.25000000000000 132.905 10 Cs 0.75182646849587 0.24817353150413 0.75000000000000 132.905 11 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 12 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.213408319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.752061759999997 0.000000000000000 c 0.000000000000000 0.000000000000000 23.019369339999997 Atomic positions (fractional): 1 Cd 0.00000000000000 0.46062314184840 0.12500000000000 112.411 > 1 2 Cd 0.33333333333333 0.46062314184840 0.12500000000000 112.411 > 1 3 Cd 0.66666666666667 0.46062314184840 0.12500000000000 112.411 > 1 4 Cd 0.00000000000000 0.46062314184840 0.62500000000000 112.411 > 1 5 Cd 0.33333333333333 0.46062314184840 0.62500000000000 112.411 > 1 6 Cd 0.66666666666667 0.46062314184840 0.62500000000000 112.411 > 1 7 Cd 0.16666666666667 0.03937685815160 0.37500000000000 112.411 > 7 8 Cd 0.50000000000000 0.03937685815160 0.37500000000000 112.411 > 7 9 Cd 0.83333333333333 0.03937685815160 0.37500000000000 112.411 > 7 10 Cd 0.16666666666667 0.03937685815160 0.87500000000000 112.411 > 7 11 Cd 0.50000000000000 0.03937685815160 0.87500000000000 112.411 > 7 12 Cd 0.83333333333333 0.03937685815160 0.87500000000000 112.411 > 7 13 Cd 0.16666666666667 0.96062314184840 0.12500000000000 112.411 > 1 14 Cd 0.50000000000000 0.96062314184840 0.12500000000000 112.411 > 1 15 Cd 0.83333333333333 0.96062314184840 0.12500000000000 112.411 > 1 16 Cd 0.16666666666667 0.96062314184840 0.62500000000000 112.411 > 1 17 Cd 0.50000000000000 0.96062314184840 0.62500000000000 112.411 > 1 18 Cd 0.83333333333333 0.96062314184840 0.62500000000000 112.411 > 1 19 Cd 0.00000000000000 0.53937685815160 0.37500000000000 112.411 > 7 20 Cd 0.33333333333333 0.53937685815160 0.37500000000000 112.411 > 7 21 Cd 0.66666666666667 0.53937685815160 0.37500000000000 112.411 > 7 22 Cd 0.00000000000000 0.53937685815160 0.87500000000000 112.411 > 7 23 Cd 0.33333333333333 0.53937685815160 0.87500000000000 112.411 > 7 24 Cd 0.66666666666667 0.53937685815160 0.87500000000000 112.411 > 7 25 Te 0.00000000000000 0.37810760921717 0.02076444710803 127.600 > 25 26 Te 0.33333333333333 0.37810760921717 0.02076444710803 127.600 > 25 27 Te 0.66666666666667 0.37810760921717 0.02076444710803 127.600 > 25 28 Te 0.00000000000000 0.37810760921717 0.52076444710803 127.600 > 25 29 Te 0.33333333333333 0.37810760921717 0.52076444710803 127.600 > 25 30 Te 0.66666666666667 0.37810760921717 0.52076444710803 127.600 > 25 31 Te 0.16666666666667 0.12189239078283 0.47923555289197 127.600 > 31 32 Te 0.50000000000000 0.12189239078283 0.47923555289197 127.600 > 31 33 Te 0.83333333333333 0.12189239078283 0.47923555289197 127.600 > 31 34 Te 0.16666666666667 0.12189239078283 0.97923555289197 127.600 > 31 35 Te 0.50000000000000 0.12189239078283 0.97923555289197 127.600 > 31 36 Te 0.83333333333333 0.12189239078283 0.97923555289197 127.600 > 31 37 Te 0.16666666666667 0.43384447620268 0.37500000000000 127.600 > 37 38 Te 0.50000000000000 0.43384447620268 0.37500000000000 127.600 > 37 39 Te 0.83333333333333 0.43384447620268 0.37500000000000 127.600 > 37 40 Te 0.16666666666667 0.43384447620268 0.87500000000000 127.600 > 37 41 Te 0.50000000000000 0.43384447620268 0.87500000000000 127.600 > 37 42 Te 0.83333333333333 0.43384447620268 0.87500000000000 127.600 > 37 43 Te 0.00000000000000 0.06615552379732 0.12500000000000 127.600 > 43 44 Te 0.33333333333333 0.06615552379732 0.12500000000000 127.600 > 43 45 Te 0.66666666666667 0.06615552379732 0.12500000000000 127.600 > 43 46 Te 0.00000000000000 0.06615552379732 0.62500000000000 127.600 > 43 47 Te 0.33333333333333 0.06615552379732 0.62500000000000 127.600 > 43 48 Te 0.66666666666667 0.06615552379732 0.62500000000000 127.600 > 43 49 Te 0.00000000000000 0.37810760921717 0.22923555289197 127.600 > 49 50 Te 0.33333333333333 0.37810760921717 0.22923555289197 127.600 > 49 51 Te 0.66666666666667 0.37810760921717 0.22923555289197 127.600 > 49 52 Te 0.00000000000000 0.37810760921717 0.72923555289197 127.600 > 49 53 Te 0.33333333333333 0.37810760921717 0.72923555289197 127.600 > 49 54 Te 0.66666666666667 0.37810760921717 0.72923555289197 127.600 > 49 55 Te 0.16666666666667 0.12189239078283 0.27076444710803 127.600 > 55 56 Te 0.50000000000000 0.12189239078283 0.27076444710803 127.600 > 55 57 Te 0.83333333333333 0.12189239078283 0.27076444710803 127.600 > 55 58 Te 0.16666666666667 0.12189239078283 0.77076444710803 127.600 > 55 59 Te 0.50000000000000 0.12189239078283 0.77076444710803 127.600 > 55 60 Te 0.83333333333333 0.12189239078283 0.77076444710803 127.600 > 55 61 Te 0.16666666666667 0.87810760921717 0.02076444710803 127.600 > 25 62 Te 0.50000000000000 0.87810760921717 0.02076444710803 127.600 > 25 63 Te 0.83333333333333 0.87810760921717 0.02076444710803 127.600 > 25 64 Te 0.16666666666667 0.87810760921717 0.52076444710803 127.600 > 25 65 Te 0.50000000000000 0.87810760921717 0.52076444710803 127.600 > 25 66 Te 0.83333333333333 0.87810760921717 0.52076444710803 127.600 > 25 67 Te 0.00000000000000 0.62189239078283 0.47923555289197 127.600 > 31 68 Te 0.33333333333333 0.62189239078283 0.47923555289197 127.600 > 31 69 Te 0.66666666666667 0.62189239078283 0.47923555289197 127.600 > 31 70 Te 0.00000000000000 0.62189239078283 0.97923555289197 127.600 > 31 71 Te 0.33333333333333 0.62189239078283 0.97923555289197 127.600 > 31 72 Te 0.66666666666667 0.62189239078283 0.97923555289197 127.600 > 31 73 Te 0.00000000000000 0.93384447620268 0.37500000000000 127.600 > 37 74 Te 0.33333333333333 0.93384447620268 0.37500000000000 127.600 > 37 75 Te 0.66666666666667 0.93384447620268 0.37500000000000 127.600 > 37 76 Te 0.00000000000000 0.93384447620268 0.87500000000000 127.600 > 37 77 Te 0.33333333333333 0.93384447620268 0.87500000000000 127.600 > 37 78 Te 0.66666666666667 0.93384447620268 0.87500000000000 127.600 > 37 79 Te 0.16666666666667 0.56615552379732 0.12500000000000 127.600 > 43 80 Te 0.50000000000000 0.56615552379732 0.12500000000000 127.600 > 43 81 Te 0.83333333333333 0.56615552379732 0.12500000000000 127.600 > 43 82 Te 0.16666666666667 0.56615552379732 0.62500000000000 127.600 > 43 83 Te 0.50000000000000 0.56615552379732 0.62500000000000 127.600 > 43 84 Te 0.83333333333333 0.56615552379732 0.62500000000000 127.600 > 43 85 Te 0.16666666666667 0.87810760921717 0.22923555289197 127.600 > 49 86 Te 0.50000000000000 0.87810760921717 0.22923555289197 127.600 > 49 87 Te 0.83333333333333 0.87810760921717 0.22923555289197 127.600 > 49 88 Te 0.16666666666667 0.87810760921717 0.72923555289197 127.600 > 49 89 Te 0.50000000000000 0.87810760921717 0.72923555289197 127.600 > 49 90 Te 0.83333333333333 0.87810760921717 0.72923555289197 127.600 > 49 91 Te 0.00000000000000 0.62189239078283 0.27076444710803 127.600 > 55 92 Te 0.33333333333333 0.62189239078283 0.27076444710803 127.600 > 55 93 Te 0.66666666666667 0.62189239078283 0.27076444710803 127.600 > 55 94 Te 0.00000000000000 0.62189239078283 0.77076444710803 127.600 > 55 95 Te 0.33333333333333 0.62189239078283 0.77076444710803 127.600 > 55 96 Te 0.66666666666667 0.62189239078283 0.77076444710803 127.600 > 55 97 Cs 0.16666666666667 0.25182646849587 0.12500000000000 132.905 > 97 98 Cs 0.50000000000000 0.25182646849587 0.12500000000000 132.905 > 97 99 Cs 0.83333333333333 0.25182646849587 0.12500000000000 132.905 > 97 100 Cs 0.16666666666667 0.25182646849587 0.62500000000000 132.905 > 97 101 Cs 0.50000000000000 0.25182646849587 0.62500000000000 132.905 > 97 102 Cs 0.83333333333333 0.25182646849587 0.62500000000000 132.905 > 97 103 Cs 0.00000000000000 0.24817353150413 0.37500000000000 132.905 > 103 104 Cs 0.33333333333333 0.24817353150413 0.37500000000000 132.905 > 103 105 Cs 0.66666666666667 0.24817353150413 0.37500000000000 132.905 > 103 106 Cs 0.00000000000000 0.24817353150413 0.87500000000000 132.905 > 103 107 Cs 0.33333333333333 0.24817353150413 0.87500000000000 132.905 > 103 108 Cs 0.66666666666667 0.24817353150413 0.87500000000000 132.905 > 103 109 Cs 0.00000000000000 0.75182646849587 0.12500000000000 132.905 > 97 110 Cs 0.33333333333333 0.75182646849587 0.12500000000000 132.905 > 97 111 Cs 0.66666666666667 0.75182646849587 0.12500000000000 132.905 > 97 112 Cs 0.00000000000000 0.75182646849587 0.62500000000000 132.905 > 97 113 Cs 0.33333333333333 0.75182646849587 0.62500000000000 132.905 > 97 114 Cs 0.66666666666667 0.75182646849587 0.62500000000000 132.905 > 97 115 Cs 0.16666666666667 0.74817353150413 0.37500000000000 132.905 > 103 116 Cs 0.50000000000000 0.74817353150413 0.37500000000000 132.905 > 103 117 Cs 0.83333333333333 0.74817353150413 0.37500000000000 132.905 > 103 118 Cs 0.16666666666667 0.74817353150413 0.87500000000000 132.905 > 103 119 Cs 0.50000000000000 0.74817353150413 0.87500000000000 132.905 > 103 120 Cs 0.83333333333333 0.74817353150413 0.87500000000000 132.905 > 103 121 Lu 0.00000000000000 0.00000000000000 0.25000000000000 174.967 > 121 122 Lu 0.33333333333333 0.00000000000000 0.25000000000000 174.967 > 121 123 Lu 0.66666666666667 0.00000000000000 0.25000000000000 174.967 > 121 124 Lu 0.00000000000000 0.00000000000000 0.75000000000000 174.967 > 121 125 Lu 0.33333333333333 0.00000000000000 0.75000000000000 174.967 > 121 126 Lu 0.66666666666667 0.00000000000000 0.75000000000000 174.967 > 121 127 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 127 128 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 127 129 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 127 130 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 127 131 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 127 132 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 127 133 Lu 0.16666666666667 0.50000000000000 0.25000000000000 174.967 > 121 134 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 121 135 Lu 0.83333333333333 0.50000000000000 0.25000000000000 174.967 > 121 136 Lu 0.16666666666667 0.50000000000000 0.75000000000000 174.967 > 121 137 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 121 138 Lu 0.83333333333333 0.50000000000000 0.75000000000000 174.967 > 121 139 Lu 0.16666666666667 0.50000000000000 0.00000000000000 174.967 > 127 140 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 127 141 Lu 0.83333333333333 0.50000000000000 0.00000000000000 174.967 > 127 142 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 127 143 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 127 144 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.8782729 0.0000000 0.0000000 0.0000000 5.3632803 0.0000000 0.0000000 0.0000000 8.3834582 -------------------------- Born effective charges -------------------------- 1 Cd 1.9226919 0.0000000 0.0000000 0.0000000 0.7543997 0.0000000 0.0000000 0.0000000 2.0038470 2 Cd 1.9226919 0.0000000 0.0000000 0.0000000 0.7543997 0.0000000 0.0000000 0.0000000 2.0038470 3 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 0.0341935 0.0000000 0.0325550 -2.2327860 4 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 0.0341935 0.0000000 0.0325550 -2.2327860 5 Te -2.1428288 0.0000000 0.0000000 0.0000000 -1.1967212 0.0000000 0.0000000 0.0000000 -3.3950852 6 Te -2.1428288 0.0000000 0.0000000 0.0000000 -1.1967212 0.0000000 0.0000000 0.0000000 -3.3950852 7 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 -0.0341935 0.0000000 -0.0325550 -2.2327860 8 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 -0.0341935 0.0000000 -0.0325550 -2.2327860 9 Cs 1.2338617 0.0000000 0.0000000 0.0000000 1.9780348 0.0000000 0.0000000 0.0000000 1.3701408 10 Cs 1.2338617 0.0000000 0.0000000 0.0000000 1.9780348 0.0000000 0.0000000 0.0000000 1.3701408 11 Lu 5.1689419 0.0000000 0.0000000 0.0000000 1.6548888 0.2309078 0.0000000 0.1516626 4.4866695 12 Lu 5.1689419 0.0000000 0.0000000 0.0000000 1.6548888 -0.2309078 0.0000000 -0.1516626 4.4866695 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:07:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:07:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.202234720000000 -8.376030879999998 0.000000000000000 b 2.202234720000000 8.376030879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.509684669999999 Atomic positions (fractional): 1 Cd 0.53937685815160 0.46062314184840 0.25000000000000 112.411 2 Cd 0.46062314184840 0.53937685815160 0.75000000000000 112.411 3 Te 0.62189239078283 0.37810760921717 0.04152889421607 127.600 4 Te 0.37810760921717 0.62189239078283 0.95847110578393 127.600 5 Te 0.06615552379732 0.93384447620268 0.75000000000000 127.600 6 Te 0.93384447620268 0.06615552379732 0.25000000000000 127.600 7 Te 0.62189239078283 0.37810760921717 0.45847110578393 127.600 8 Te 0.37810760921717 0.62189239078283 0.54152889421607 127.600 9 Cs 0.24817353150413 0.75182646849587 0.25000000000000 132.905 10 Cs 0.75182646849587 0.24817353150413 0.75000000000000 132.905 11 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 12 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.213408319999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.752061759999997 0.000000000000000 c 0.000000000000000 0.000000000000000 23.019369339999997 Atomic positions (fractional): 1 Cd 0.00000000000000 0.46062314184840 0.12500000000000 112.411 > 1 2 Cd 0.33333333333333 0.46062314184840 0.12500000000000 112.411 > 1 3 Cd 0.66666666666667 0.46062314184840 0.12500000000000 112.411 > 1 4 Cd 0.00000000000000 0.46062314184840 0.62500000000000 112.411 > 1 5 Cd 0.33333333333333 0.46062314184840 0.62500000000000 112.411 > 1 6 Cd 0.66666666666667 0.46062314184840 0.62500000000000 112.411 > 1 7 Cd 0.16666666666667 0.03937685815160 0.37500000000000 112.411 > 7 8 Cd 0.50000000000000 0.03937685815160 0.37500000000000 112.411 > 7 9 Cd 0.83333333333333 0.03937685815160 0.37500000000000 112.411 > 7 10 Cd 0.16666666666667 0.03937685815160 0.87500000000000 112.411 > 7 11 Cd 0.50000000000000 0.03937685815160 0.87500000000000 112.411 > 7 12 Cd 0.83333333333333 0.03937685815160 0.87500000000000 112.411 > 7 13 Cd 0.16666666666667 0.96062314184840 0.12500000000000 112.411 > 1 14 Cd 0.50000000000000 0.96062314184840 0.12500000000000 112.411 > 1 15 Cd 0.83333333333333 0.96062314184840 0.12500000000000 112.411 > 1 16 Cd 0.16666666666667 0.96062314184840 0.62500000000000 112.411 > 1 17 Cd 0.50000000000000 0.96062314184840 0.62500000000000 112.411 > 1 18 Cd 0.83333333333333 0.96062314184840 0.62500000000000 112.411 > 1 19 Cd 0.00000000000000 0.53937685815160 0.37500000000000 112.411 > 7 20 Cd 0.33333333333333 0.53937685815160 0.37500000000000 112.411 > 7 21 Cd 0.66666666666667 0.53937685815160 0.37500000000000 112.411 > 7 22 Cd 0.00000000000000 0.53937685815160 0.87500000000000 112.411 > 7 23 Cd 0.33333333333333 0.53937685815160 0.87500000000000 112.411 > 7 24 Cd 0.66666666666667 0.53937685815160 0.87500000000000 112.411 > 7 25 Te 0.00000000000000 0.37810760921717 0.02076444710803 127.600 > 25 26 Te 0.33333333333333 0.37810760921717 0.02076444710803 127.600 > 25 27 Te 0.66666666666667 0.37810760921717 0.02076444710803 127.600 > 25 28 Te 0.00000000000000 0.37810760921717 0.52076444710803 127.600 > 25 29 Te 0.33333333333333 0.37810760921717 0.52076444710803 127.600 > 25 30 Te 0.66666666666667 0.37810760921717 0.52076444710803 127.600 > 25 31 Te 0.16666666666667 0.12189239078283 0.47923555289197 127.600 > 31 32 Te 0.50000000000000 0.12189239078283 0.47923555289197 127.600 > 31 33 Te 0.83333333333333 0.12189239078283 0.47923555289197 127.600 > 31 34 Te 0.16666666666667 0.12189239078283 0.97923555289197 127.600 > 31 35 Te 0.50000000000000 0.12189239078283 0.97923555289197 127.600 > 31 36 Te 0.83333333333333 0.12189239078283 0.97923555289197 127.600 > 31 37 Te 0.16666666666667 0.43384447620268 0.37500000000000 127.600 > 37 38 Te 0.50000000000000 0.43384447620268 0.37500000000000 127.600 > 37 39 Te 0.83333333333333 0.43384447620268 0.37500000000000 127.600 > 37 40 Te 0.16666666666667 0.43384447620268 0.87500000000000 127.600 > 37 41 Te 0.50000000000000 0.43384447620268 0.87500000000000 127.600 > 37 42 Te 0.83333333333333 0.43384447620268 0.87500000000000 127.600 > 37 43 Te 0.00000000000000 0.06615552379732 0.12500000000000 127.600 > 43 44 Te 0.33333333333333 0.06615552379732 0.12500000000000 127.600 > 43 45 Te 0.66666666666667 0.06615552379732 0.12500000000000 127.600 > 43 46 Te 0.00000000000000 0.06615552379732 0.62500000000000 127.600 > 43 47 Te 0.33333333333333 0.06615552379732 0.62500000000000 127.600 > 43 48 Te 0.66666666666667 0.06615552379732 0.62500000000000 127.600 > 43 49 Te 0.00000000000000 0.37810760921717 0.22923555289197 127.600 > 49 50 Te 0.33333333333333 0.37810760921717 0.22923555289197 127.600 > 49 51 Te 0.66666666666667 0.37810760921717 0.22923555289197 127.600 > 49 52 Te 0.00000000000000 0.37810760921717 0.72923555289197 127.600 > 49 53 Te 0.33333333333333 0.37810760921717 0.72923555289197 127.600 > 49 54 Te 0.66666666666667 0.37810760921717 0.72923555289197 127.600 > 49 55 Te 0.16666666666667 0.12189239078283 0.27076444710803 127.600 > 55 56 Te 0.50000000000000 0.12189239078283 0.27076444710803 127.600 > 55 57 Te 0.83333333333333 0.12189239078283 0.27076444710803 127.600 > 55 58 Te 0.16666666666667 0.12189239078283 0.77076444710803 127.600 > 55 59 Te 0.50000000000000 0.12189239078283 0.77076444710803 127.600 > 55 60 Te 0.83333333333333 0.12189239078283 0.77076444710803 127.600 > 55 61 Te 0.16666666666667 0.87810760921717 0.02076444710803 127.600 > 25 62 Te 0.50000000000000 0.87810760921717 0.02076444710803 127.600 > 25 63 Te 0.83333333333333 0.87810760921717 0.02076444710803 127.600 > 25 64 Te 0.16666666666667 0.87810760921717 0.52076444710803 127.600 > 25 65 Te 0.50000000000000 0.87810760921717 0.52076444710803 127.600 > 25 66 Te 0.83333333333333 0.87810760921717 0.52076444710803 127.600 > 25 67 Te 0.00000000000000 0.62189239078283 0.47923555289197 127.600 > 31 68 Te 0.33333333333333 0.62189239078283 0.47923555289197 127.600 > 31 69 Te 0.66666666666667 0.62189239078283 0.47923555289197 127.600 > 31 70 Te 0.00000000000000 0.62189239078283 0.97923555289197 127.600 > 31 71 Te 0.33333333333333 0.62189239078283 0.97923555289197 127.600 > 31 72 Te 0.66666666666667 0.62189239078283 0.97923555289197 127.600 > 31 73 Te 0.00000000000000 0.93384447620268 0.37500000000000 127.600 > 37 74 Te 0.33333333333333 0.93384447620268 0.37500000000000 127.600 > 37 75 Te 0.66666666666667 0.93384447620268 0.37500000000000 127.600 > 37 76 Te 0.00000000000000 0.93384447620268 0.87500000000000 127.600 > 37 77 Te 0.33333333333333 0.93384447620268 0.87500000000000 127.600 > 37 78 Te 0.66666666666667 0.93384447620268 0.87500000000000 127.600 > 37 79 Te 0.16666666666667 0.56615552379732 0.12500000000000 127.600 > 43 80 Te 0.50000000000000 0.56615552379732 0.12500000000000 127.600 > 43 81 Te 0.83333333333333 0.56615552379732 0.12500000000000 127.600 > 43 82 Te 0.16666666666667 0.56615552379732 0.62500000000000 127.600 > 43 83 Te 0.50000000000000 0.56615552379732 0.62500000000000 127.600 > 43 84 Te 0.83333333333333 0.56615552379732 0.62500000000000 127.600 > 43 85 Te 0.16666666666667 0.87810760921717 0.22923555289197 127.600 > 49 86 Te 0.50000000000000 0.87810760921717 0.22923555289197 127.600 > 49 87 Te 0.83333333333333 0.87810760921717 0.22923555289197 127.600 > 49 88 Te 0.16666666666667 0.87810760921717 0.72923555289197 127.600 > 49 89 Te 0.50000000000000 0.87810760921717 0.72923555289197 127.600 > 49 90 Te 0.83333333333333 0.87810760921717 0.72923555289197 127.600 > 49 91 Te 0.00000000000000 0.62189239078283 0.27076444710803 127.600 > 55 92 Te 0.33333333333333 0.62189239078283 0.27076444710803 127.600 > 55 93 Te 0.66666666666667 0.62189239078283 0.27076444710803 127.600 > 55 94 Te 0.00000000000000 0.62189239078283 0.77076444710803 127.600 > 55 95 Te 0.33333333333333 0.62189239078283 0.77076444710803 127.600 > 55 96 Te 0.66666666666667 0.62189239078283 0.77076444710803 127.600 > 55 97 Cs 0.16666666666667 0.25182646849587 0.12500000000000 132.905 > 97 98 Cs 0.50000000000000 0.25182646849587 0.12500000000000 132.905 > 97 99 Cs 0.83333333333333 0.25182646849587 0.12500000000000 132.905 > 97 100 Cs 0.16666666666667 0.25182646849587 0.62500000000000 132.905 > 97 101 Cs 0.50000000000000 0.25182646849587 0.62500000000000 132.905 > 97 102 Cs 0.83333333333333 0.25182646849587 0.62500000000000 132.905 > 97 103 Cs 0.00000000000000 0.24817353150413 0.37500000000000 132.905 > 103 104 Cs 0.33333333333333 0.24817353150413 0.37500000000000 132.905 > 103 105 Cs 0.66666666666667 0.24817353150413 0.37500000000000 132.905 > 103 106 Cs 0.00000000000000 0.24817353150413 0.87500000000000 132.905 > 103 107 Cs 0.33333333333333 0.24817353150413 0.87500000000000 132.905 > 103 108 Cs 0.66666666666667 0.24817353150413 0.87500000000000 132.905 > 103 109 Cs 0.00000000000000 0.75182646849587 0.12500000000000 132.905 > 97 110 Cs 0.33333333333333 0.75182646849587 0.12500000000000 132.905 > 97 111 Cs 0.66666666666667 0.75182646849587 0.12500000000000 132.905 > 97 112 Cs 0.00000000000000 0.75182646849587 0.62500000000000 132.905 > 97 113 Cs 0.33333333333333 0.75182646849587 0.62500000000000 132.905 > 97 114 Cs 0.66666666666667 0.75182646849587 0.62500000000000 132.905 > 97 115 Cs 0.16666666666667 0.74817353150413 0.37500000000000 132.905 > 103 116 Cs 0.50000000000000 0.74817353150413 0.37500000000000 132.905 > 103 117 Cs 0.83333333333333 0.74817353150413 0.37500000000000 132.905 > 103 118 Cs 0.16666666666667 0.74817353150413 0.87500000000000 132.905 > 103 119 Cs 0.50000000000000 0.74817353150413 0.87500000000000 132.905 > 103 120 Cs 0.83333333333333 0.74817353150413 0.87500000000000 132.905 > 103 121 Lu 0.00000000000000 0.00000000000000 0.25000000000000 174.967 > 121 122 Lu 0.33333333333333 0.00000000000000 0.25000000000000 174.967 > 121 123 Lu 0.66666666666667 0.00000000000000 0.25000000000000 174.967 > 121 124 Lu 0.00000000000000 0.00000000000000 0.75000000000000 174.967 > 121 125 Lu 0.33333333333333 0.00000000000000 0.75000000000000 174.967 > 121 126 Lu 0.66666666666667 0.00000000000000 0.75000000000000 174.967 > 121 127 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 127 128 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 127 129 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 127 130 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 127 131 Lu 0.33333333333333 0.00000000000000 0.50000000000000 174.967 > 127 132 Lu 0.66666666666667 0.00000000000000 0.50000000000000 174.967 > 127 133 Lu 0.16666666666667 0.50000000000000 0.25000000000000 174.967 > 121 134 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 121 135 Lu 0.83333333333333 0.50000000000000 0.25000000000000 174.967 > 121 136 Lu 0.16666666666667 0.50000000000000 0.75000000000000 174.967 > 121 137 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 121 138 Lu 0.83333333333333 0.50000000000000 0.75000000000000 174.967 > 121 139 Lu 0.16666666666667 0.50000000000000 0.00000000000000 174.967 > 127 140 Lu 0.50000000000000 0.50000000000000 0.00000000000000 174.967 > 127 141 Lu 0.83333333333333 0.50000000000000 0.00000000000000 174.967 > 127 142 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 127 143 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 127 144 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.8782729 0.0000000 0.0000000 0.0000000 5.3632803 0.0000000 0.0000000 0.0000000 8.3834582 -------------------------- Born effective charges -------------------------- 1 Cd 1.9226919 0.0000000 0.0000000 0.0000000 0.7543997 0.0000000 0.0000000 0.0000000 2.0038470 2 Cd 1.9226919 0.0000000 0.0000000 0.0000000 0.7543997 0.0000000 0.0000000 0.0000000 2.0038470 3 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 0.0341935 0.0000000 0.0325550 -2.2327860 4 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 0.0341935 0.0000000 0.0325550 -2.2327860 5 Te -2.1428288 0.0000000 0.0000000 0.0000000 -1.1967212 0.0000000 0.0000000 0.0000000 -3.3950852 6 Te -2.1428288 0.0000000 0.0000000 0.0000000 -1.1967212 0.0000000 0.0000000 0.0000000 -3.3950852 7 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 -0.0341935 0.0000000 -0.0325550 -2.2327860 8 Te -3.0913333 0.0000000 0.0000000 0.0000000 -1.5953011 -0.0341935 0.0000000 -0.0325550 -2.2327860 9 Cs 1.2338617 0.0000000 0.0000000 0.0000000 1.9780348 0.0000000 0.0000000 0.0000000 1.3701408 10 Cs 1.2338617 0.0000000 0.0000000 0.0000000 1.9780348 0.0000000 0.0000000 0.0000000 1.3701408 11 Lu 5.1689419 0.0000000 0.0000000 0.0000000 1.6548888 0.2309078 0.0000000 0.1516626 4.4866695 12 Lu 5.1689419 0.0000000 0.0000000 0.0000000 1.6548888 -0.2309078 0.0000000 -0.1516626 4.4866695 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/129) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 129 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 0.850 ( 0.000 0.000 0.000) 0.000 1.045 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 5.027 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/129) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 14.199 1.215 0.000) 14.251 0.305 ( 15.578 -1.143 0.000) 15.620 0.498 ( 23.862 -5.710 0.000) 24.536 0.888 ( 3.913 0.460 0.000) 3.940 1.068 ( 1.531 0.405 0.000) 1.583 1.129 ( 3.458 0.864 0.000) 3.564 1.178 ( 3.507 -1.438 0.000) 3.791 1.372 ( 5.779 2.172 0.000) 6.173 1.412 ( 4.680 1.181 0.000) 4.827 1.491 ( -2.228 -0.822 0.000) 2.374 1.540 ( 2.352 0.926 0.000) 2.527 1.559 ( 1.775 -0.687 0.000) 1.903 1.644 ( 1.891 2.256 0.000) 2.944 1.687 ( -1.787 -0.744 0.000) 1.935 1.802 ( 0.919 -1.516 0.000) 1.773 1.863 ( -0.600 0.193 0.000) 0.630 1.917 ( -2.260 -1.269 0.000) 2.592 2.514 ( -1.659 -0.421 0.000) 1.711 2.516 ( 3.786 -0.021 0.000) 3.786 2.663 ( 4.460 -0.025 0.000) 4.460 2.722 ( -3.445 -0.019 0.000) 3.445 2.941 ( -0.642 0.311 0.000) 0.713 2.986 ( 9.123 0.043 0.000) 9.123 3.152 ( -2.841 -0.096 0.000) 2.843 3.482 ( -0.964 0.259 0.000) 0.998 3.526 ( -3.578 -0.193 0.000) 3.584 3.617 ( 2.449 9.602 0.000) 9.910 3.667 ( -0.660 -1.080 0.000) 1.266 3.765 ( -4.593 -2.076 0.000) 5.040 3.853 ( -0.581 -0.158 0.000) 0.602 4.083 ( 4.919 0.044 0.000) 4.919 4.319 ( -2.816 1.750 0.000) 3.316 4.470 ( 4.871 9.276 0.000) 10.477 4.908 ( -5.551 -5.323 0.000) 7.691 5.033 ( 0.776 0.686 0.000) 1.036 5.098 ( -1.794 -0.664 0.000) 1.913 ======================= Grid point 2 (3/129) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 14.935 3.165 0.000) 15.267 0.595 ( 14.228 -1.337 0.000) 14.291 0.932 ( 18.163 -4.447 0.000) 18.700 0.981 ( 5.905 0.947 0.000) 5.980 1.075 ( -0.019 1.358 0.000) 1.359 1.199 ( 4.724 1.551 0.000) 4.972 1.294 ( 7.820 -1.813 0.000) 8.027 1.436 ( -2.675 -0.000 0.000) 2.675 1.469 ( 1.900 3.397 0.000) 3.892 1.514 ( 5.940 -0.032 0.000) 5.940 1.557 ( 0.399 3.473 0.000) 3.496 1.605 ( 1.581 -2.255 0.000) 2.753 1.679 ( 3.006 -0.213 0.000) 3.014 1.699 ( 4.461 0.980 0.000) 4.568 1.847 ( -0.954 0.159 0.000) 0.967 1.862 ( 3.645 -0.749 0.000) 3.721 1.895 ( 1.183 -3.107 0.000) 3.325 2.486 ( -1.334 -0.712 0.000) 1.512 2.602 ( 4.812 -0.042 0.000) 4.812 2.676 ( -1.605 -0.053 0.000) 1.606 2.771 ( 6.163 -0.383 0.000) 6.174 2.921 ( -1.234 0.360 0.000) 1.285 3.092 ( -3.107 -0.125 0.000) 3.109 3.152 ( 7.535 0.069 0.000) 7.535 3.432 ( -6.135 -0.249 0.000) 6.140 3.465 ( -0.243 0.356 0.000) 0.431 3.521 ( -8.935 0.644 0.000) 8.958 3.694 ( 2.949 3.237 0.000) 4.379 3.726 ( 0.102 -0.389 0.000) 0.402 3.832 ( -1.813 0.173 0.000) 1.821 4.183 ( 5.297 0.207 0.000) 5.301 4.259 ( -2.527 0.615 0.000) 2.601 4.513 ( 3.196 4.523 0.000) 5.538 4.802 ( -7.327 -2.287 0.000) 7.676 5.041 ( -0.503 1.146 0.000) 1.252 5.065 ( -0.970 -1.057 0.000) 1.435 ======================= Grid point 3 (4/129) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 13.644 5.069 0.000) 14.555 0.841 ( 10.373 -1.099 0.000) 10.431 1.074 ( 0.831 0.058 0.000) 0.833 1.086 ( 5.356 1.523 0.000) 5.568 1.176 ( 6.733 1.130 0.000) 6.827 1.293 ( 4.368 -1.487 0.000) 4.614 1.389 ( -1.556 0.085 0.000) 1.558 1.435 ( 2.907 6.013 0.000) 6.679 1.467 ( 2.053 4.470 0.000) 4.919 1.535 ( -2.288 -2.494 0.000) 3.385 1.569 ( 2.862 -0.297 0.000) 2.877 1.664 ( 6.047 -4.478 0.000) 7.524 1.759 ( 0.776 -4.593 0.000) 4.658 1.815 ( 1.366 1.302 0.000) 1.887 1.861 ( 9.793 0.506 0.000) 9.806 1.931 ( 4.630 -2.565 0.000) 5.293 2.005 ( 5.677 -1.188 0.000) 5.800 2.476 ( -0.026 -0.646 0.000) 0.646 2.660 ( 0.095 -0.034 0.000) 0.101 2.675 ( 2.012 -0.066 0.000) 2.013 2.868 ( 2.809 -0.354 0.000) 2.832 2.894 ( -1.244 0.108 0.000) 1.248 3.055 ( -0.463 -0.088 0.000) 0.471 3.246 ( 2.547 0.060 0.000) 2.547 3.312 ( -6.095 -0.150 0.000) 6.097 3.330 ( -9.660 -0.022 0.000) 9.660 3.482 ( 2.002 0.269 0.000) 2.020 3.725 ( 1.641 1.508 0.000) 2.229 3.757 ( 1.742 1.191 0.000) 2.111 3.780 ( -2.396 0.011 0.000) 2.396 4.224 ( -1.050 0.082 0.000) 1.054 4.270 ( 3.845 0.321 0.000) 3.859 4.543 ( 1.941 3.060 0.000) 3.624 4.668 ( -7.309 -1.223 0.000) 7.411 5.000 ( -2.606 -0.348 0.000) 2.629 5.078 ( 1.252 0.508 0.000) 1.351 ======================= Grid point 4 (5/129) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 2.825 0.315 0.000) 2.843 0.971 ( 9.257 6.067 0.000) 11.068 1.086 ( -0.920 -2.040 0.000) 2.238 1.189 ( 6.497 1.217 0.000) 6.610 1.210 ( -0.614 6.023 0.000) 6.054 1.327 ( 0.481 1.985 0.000) 2.042 1.401 ( 3.045 0.136 0.000) 3.048 1.436 ( 2.893 4.553 0.000) 5.395 1.500 ( -2.338 -2.607 0.000) 3.502 1.531 ( 2.940 -1.625 0.000) 3.359 1.597 ( 2.373 -0.993 0.000) 2.572 1.751 ( -1.898 -5.734 0.000) 6.040 1.793 ( -1.682 0.359 0.000) 1.720 1.909 ( 10.564 -5.128 0.000) 11.743 2.028 ( 2.924 -1.675 0.000) 3.369 2.061 ( 9.199 1.311 0.000) 9.292 2.086 ( 3.087 -1.002 0.000) 3.246 2.486 ( 0.641 -0.123 0.000) 0.652 2.661 ( -3.265 0.035 0.000) 3.265 2.682 ( 2.232 -0.042 0.000) 2.232 2.845 ( -5.185 -0.285 0.000) 5.192 2.886 ( 0.416 -0.165 0.000) 0.448 3.085 ( 3.630 0.064 0.000) 3.631 3.208 ( -2.737 0.160 0.000) 2.742 3.221 ( -3.329 0.039 0.000) 3.330 3.275 ( 1.311 0.012 0.000) 1.311 3.512 ( 0.587 0.067 0.000) 0.591 3.663 ( -5.623 1.078 0.000) 5.726 3.783 ( 3.033 -0.117 0.000) 3.035 3.819 ( 3.233 0.505 0.000) 3.272 4.210 ( -0.633 0.052 0.000) 0.635 4.322 ( 1.869 0.325 0.000) 1.897 4.532 ( -4.168 0.294 0.000) 4.178 4.572 ( -0.660 1.211 0.000) 1.380 4.957 ( -2.003 -0.440 0.000) 2.050 5.097 ( 1.014 0.607 0.000) 1.182 ======================= Grid point 5 (6/129) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -1.012 0.201 0.000) 1.032 1.033 ( 0.146 5.288 0.000) 5.290 1.072 ( -0.734 -1.223 0.000) 1.426 1.190 ( 2.706 2.438 0.000) 3.642 1.288 ( 3.712 0.699 0.000) 3.777 1.309 ( -0.759 4.362 0.000) 4.428 1.460 ( 0.469 -0.836 0.000) 0.958 1.497 ( 3.436 2.736 0.000) 4.392 1.501 ( 3.198 -1.369 0.000) 3.478 1.544 ( -0.113 -4.484 0.000) 4.486 1.684 ( 2.420 0.532 0.000) 2.478 1.744 ( 0.411 -4.964 0.000) 4.981 1.752 ( -2.311 0.439 0.000) 2.353 2.024 ( -2.314 -0.845 0.000) 2.464 2.058 ( 2.810 -1.331 0.000) 3.109 2.176 ( 3.716 0.754 0.000) 3.792 2.177 ( 4.809 -1.766 0.000) 5.123 2.497 ( 0.535 0.282 0.000) 0.605 2.584 ( -3.792 0.029 0.000) 3.793 2.738 ( -4.776 -0.693 0.000) 4.826 2.739 ( 3.047 0.046 0.000) 3.048 2.899 ( 0.605 -0.171 0.000) 0.628 3.175 ( 5.157 0.273 0.000) 5.164 3.182 ( -1.023 0.090 0.000) 1.027 3.191 ( 0.185 0.409 0.000) 0.449 3.311 ( 2.500 0.019 0.000) 2.500 3.496 ( -2.041 -0.073 0.000) 2.043 3.550 ( -5.466 0.274 0.000) 5.473 3.842 ( 2.670 -0.176 0.000) 2.676 3.875 ( 2.515 0.195 0.000) 2.523 4.195 ( -0.816 0.076 0.000) 0.819 4.341 ( 0.431 0.171 0.000) 0.464 4.453 ( -3.202 -0.088 0.000) 3.203 4.569 ( 0.252 1.057 0.000) 1.087 4.930 ( -1.037 -0.273 0.000) 1.073 5.109 ( 0.503 0.374 0.000) 0.627 ======================= Grid point 6 (7/129) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 0.000 -0.000 0.000) 0.000 1.007 ( 0.000 -0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.246 ( -0.000 0.000 0.000) 0.000 1.262 ( 0.000 -0.000 0.000) 0.000 1.319 ( 0.000 -0.000 0.000) 0.000 1.461 ( 0.000 -0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 -0.000 0.000) 0.000 1.576 ( 0.000 -0.000 0.000) 0.000 1.685 ( 0.000 -0.000 0.000) 0.000 1.720 ( -0.000 -0.000 0.000) 0.000 1.783 ( 0.000 -0.000 0.000) 0.000 1.993 ( 0.000 -0.000 0.000) 0.000 2.080 ( 0.000 -0.000 0.000) 0.000 2.207 ( 0.000 -0.000 0.000) 0.000 2.232 ( 0.000 -0.000 0.000) 0.000 2.502 ( 0.000 -0.000 0.000) 0.000 2.544 ( 0.000 -0.000 0.000) 0.000 2.695 ( 0.000 -0.000 0.000) 0.000 2.771 ( 0.000 -0.000 0.000) 0.000 2.906 ( 0.000 -0.000 0.000) 0.000 3.173 ( 0.000 -0.000 0.000) 0.000 3.192 ( 0.000 -0.000 0.000) 0.000 3.237 ( 0.000 -0.000 0.000) 0.000 3.347 ( 0.000 -0.000 0.000) 0.000 3.464 ( 0.000 -0.000 0.000) 0.000 3.486 ( 0.000 -0.000 0.000) 0.000 3.871 ( 0.000 -0.000 0.000) 0.000 3.900 ( 0.000 -0.000 0.000) 0.000 4.186 ( 0.000 -0.000 0.000) 0.000 4.344 ( 0.000 -0.000 0.000) 0.000 4.422 ( 0.000 -0.000 0.000) 0.000 4.569 ( 0.000 -0.000 0.000) 0.000 4.921 ( 0.000 -0.000 0.000) 0.000 5.113 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 14 (8/129) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 15.207 -0.000 0.000) 15.207 0.588 ( 14.364 -0.000 0.000) 14.364 0.907 ( 19.263 -0.000 0.000) 19.263 0.986 ( 5.921 -0.000 0.000) 5.921 1.082 ( -0.152 0.000 0.000) 0.152 1.208 ( 3.897 -0.000 0.000) 3.897 1.284 ( 8.958 -0.000 0.000) 8.958 1.436 ( -2.981 0.000 0.000) 2.981 1.489 ( 2.403 -0.000 0.000) 2.403 1.513 ( 5.216 -0.000 0.000) 5.216 1.581 ( 0.639 -0.000 0.000) 0.639 1.587 ( 1.256 -0.000 0.000) 1.256 1.678 ( 3.885 -0.000 0.000) 3.885 1.704 ( 3.082 -0.000 0.000) 3.082 1.848 ( -1.042 0.000 0.000) 1.042 1.863 ( 6.266 -0.000 0.000) 6.266 1.874 ( -1.383 0.000 0.000) 1.383 2.482 ( -1.288 0.000 0.000) 1.288 2.602 ( 4.819 -0.000 0.000) 4.819 2.676 ( -1.615 0.000 0.000) 1.615 2.769 ( 6.142 -0.000 0.000) 6.142 2.923 ( -1.309 0.000 0.000) 1.309 3.091 ( -3.093 0.000 0.000) 3.093 3.152 ( 7.529 -0.000 0.000) 7.529 3.431 ( -6.113 0.000 0.000) 6.113 3.467 ( -0.270 0.000 0.000) 0.270 3.524 ( -9.505 0.000 0.000) 9.505 3.716 ( 2.984 -0.000 0.000) 2.984 3.718 ( -0.255 0.000 0.000) 0.255 3.833 ( -1.690 0.000 0.000) 1.690 4.184 ( 5.321 -0.000 0.000) 5.321 4.262 ( -2.842 0.000 0.000) 2.842 4.538 ( 2.055 -0.000 0.000) 2.055 4.789 ( -6.641 0.000 0.000) 6.641 5.051 ( -2.785 0.000 0.000) 2.785 5.056 ( 1.324 -0.000 0.000) 1.324 ======================= Grid point 15 (9/129) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 13.890 2.274 0.000) 14.075 0.833 ( 10.836 -0.371 0.000) 10.842 1.074 ( -0.352 0.020 0.000) 0.353 1.097 ( 5.590 0.515 0.000) 5.614 1.179 ( 9.038 -0.151 0.000) 9.039 1.279 ( 3.615 -0.950 0.000) 3.737 1.390 ( -1.320 0.180 0.000) 1.333 1.493 ( 8.330 3.932 0.000) 9.211 1.500 ( 0.846 2.410 0.000) 2.554 1.516 ( -2.430 -1.022 0.000) 2.636 1.574 ( -0.650 0.333 0.000) 0.730 1.623 ( 5.811 -2.532 0.000) 6.339 1.716 ( -2.287 -3.208 0.000) 3.940 1.824 ( -0.963 0.511 0.000) 1.091 1.864 ( 12.027 0.124 0.000) 12.028 1.913 ( 4.975 -0.931 0.000) 5.061 1.997 ( 6.245 -0.419 0.000) 6.259 2.472 ( 0.160 -0.232 0.000) 0.282 2.660 ( 0.046 -0.008 0.000) 0.046 2.674 ( 2.091 -0.029 0.000) 2.091 2.865 ( 2.940 -0.119 0.000) 2.943 2.895 ( -1.380 0.039 0.000) 1.381 3.054 ( -0.416 -0.033 0.000) 0.417 3.247 ( 2.531 0.023 0.000) 2.531 3.311 ( -6.012 -0.055 0.000) 6.012 3.330 ( -9.696 -0.004 0.000) 9.696 3.484 ( 1.908 0.098 0.000) 1.910 3.733 ( 1.762 0.370 0.000) 1.801 3.766 ( 1.505 0.578 0.000) 1.612 3.780 ( -2.897 0.013 0.000) 2.897 4.225 ( -1.144 0.031 0.000) 1.145 4.272 ( 3.853 0.114 0.000) 3.854 4.567 ( 1.378 1.405 0.000) 1.968 4.658 ( -7.046 -0.705 0.000) 7.082 4.997 ( -2.695 -0.117 0.000) 2.697 5.082 ( 1.342 0.176 0.000) 1.354 ======================= Grid point 16 (10/129) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 3.131 0.208 0.000) 3.138 1.023 ( 8.972 4.004 0.000) 9.825 1.069 ( -0.784 -1.194 0.000) 1.429 1.199 ( 6.008 0.817 0.000) 6.064 1.256 ( 0.024 2.847 0.000) 2.847 1.338 ( 2.036 0.474 0.000) 2.090 1.402 ( 2.767 0.135 0.000) 2.770 1.478 ( -1.998 -1.655 0.000) 2.594 1.487 ( 1.185 5.394 0.000) 5.523 1.531 ( -0.283 1.592 0.000) 1.617 1.585 ( 4.255 -1.324 0.000) 4.457 1.685 ( -3.251 -6.909 0.000) 7.635 1.795 ( -1.728 0.207 0.000) 1.740 1.866 ( 12.195 -3.292 0.000) 12.632 2.015 ( 4.113 -0.906 0.000) 4.212 2.071 ( 8.983 0.722 0.000) 9.012 2.078 ( 2.570 -0.524 0.000) 2.623 2.485 ( 0.914 -0.054 0.000) 0.916 2.661 ( -3.296 0.025 0.000) 3.296 2.682 ( 2.308 -0.031 0.000) 2.308 2.843 ( -5.330 -0.181 0.000) 5.333 2.884 ( 0.369 -0.095 0.000) 0.381 3.086 ( 3.708 0.031 0.000) 3.708 3.209 ( -2.556 0.102 0.000) 2.558 3.221 ( -3.272 0.023 0.000) 3.272 3.275 ( 1.293 0.007 0.000) 1.293 3.512 ( 0.502 0.039 0.000) 0.504 3.672 ( -6.108 0.618 0.000) 6.139 3.782 ( 3.042 -0.084 0.000) 3.044 3.823 ( 3.040 0.298 0.000) 3.055 4.210 ( -0.611 0.030 0.000) 0.612 4.325 ( 1.807 0.181 0.000) 1.816 4.534 ( -5.291 0.075 0.000) 5.292 4.582 ( 0.202 0.806 0.000) 0.830 4.954 ( -1.941 -0.239 0.000) 1.956 5.102 ( 0.927 0.335 0.000) 0.986 ======================= Grid point 17 (11/129) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -0.808 0.606 0.000) 1.010 1.058 ( -0.677 -1.447 0.000) 1.597 1.086 ( -0.499 4.966 0.000) 4.991 1.213 ( -0.374 2.155 0.000) 2.188 1.295 ( 3.623 0.674 0.000) 3.685 1.344 ( -1.444 2.342 0.000) 2.751 1.455 ( 0.293 -0.324 0.000) 0.437 1.487 ( 3.944 -1.336 0.000) 4.164 1.507 ( -1.099 -1.884 0.000) 2.181 1.528 ( 4.478 2.315 0.000) 5.041 1.663 ( -1.361 -4.415 0.000) 4.620 1.714 ( 6.103 -0.912 0.000) 6.171 1.756 ( -2.289 0.317 0.000) 2.311 2.005 ( -0.112 -2.351 0.000) 2.354 2.057 ( 1.934 0.764 0.000) 2.079 2.161 ( 5.476 -1.433 0.000) 5.661 2.183 ( 3.363 0.538 0.000) 3.406 2.499 ( 0.452 0.128 0.000) 0.470 2.584 ( -3.799 0.019 0.000) 3.800 2.732 ( -4.753 -0.515 0.000) 4.781 2.739 ( 3.055 0.031 0.000) 3.056 2.898 ( 0.663 -0.121 0.000) 0.674 3.177 ( 5.219 0.197 0.000) 5.223 3.183 ( -1.043 0.066 0.000) 1.045 3.195 ( 0.092 0.295 0.000) 0.309 3.311 ( 2.519 0.012 0.000) 2.519 3.495 ( -2.070 -0.053 0.000) 2.071 3.553 ( -5.765 0.200 0.000) 5.768 3.841 ( 2.694 -0.126 0.000) 2.697 3.876 ( 2.398 0.144 0.000) 2.402 4.196 ( -0.832 0.057 0.000) 0.834 4.343 ( 0.330 0.110 0.000) 0.348 4.452 ( -3.107 -0.049 0.000) 3.108 4.579 ( -0.215 0.771 0.000) 0.800 4.928 ( -0.920 -0.193 0.000) 0.940 5.113 ( 0.340 0.268 0.000) 0.433 ======================= Grid point 18 (12/129) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.341 1.277 0.000) 1.322 1.020 ( -2.456 2.534 0.000) 3.529 1.061 ( 0.123 -1.685 0.000) 1.689 1.229 ( 0.754 -3.089 0.000) 3.180 1.267 ( -5.158 0.599 0.000) 5.193 1.322 ( -0.327 0.408 0.000) 0.523 1.464 ( 0.889 0.585 0.000) 1.064 1.498 ( -0.986 -1.767 0.000) 2.023 1.551 ( 0.635 -0.669 0.000) 0.922 1.596 ( 2.917 3.024 0.000) 4.202 1.672 ( 0.395 -1.726 0.000) 1.771 1.720 ( -0.439 0.116 0.000) 0.454 1.788 ( 1.107 0.263 0.000) 1.138 1.995 ( 0.557 0.585 0.000) 0.807 2.080 ( 0.770 -0.096 0.000) 0.776 2.207 ( -0.386 -0.000 0.000) 0.386 2.233 ( 1.016 0.177 0.000) 1.032 2.500 ( -0.339 -0.363 0.000) 0.497 2.544 ( -0.021 -0.003 0.000) 0.021 2.695 ( 0.594 0.068 0.000) 0.597 2.771 ( -0.045 -0.007 0.000) 0.045 2.906 ( 0.106 0.010 0.000) 0.107 3.173 ( -0.059 -0.001 0.000) 0.059 3.192 ( -0.299 -0.006 0.000) 0.299 3.237 ( -0.276 0.012 0.000) 0.276 3.347 ( -0.056 -0.005 0.000) 0.057 3.464 ( 0.103 0.003 0.000) 0.103 3.486 ( 0.006 -0.002 0.000) 0.006 3.871 ( 0.135 0.007 0.000) 0.135 3.900 ( -0.086 0.003 0.000) 0.086 4.186 ( -0.050 0.002 0.000) 0.050 4.344 ( -0.085 -0.024 0.000) 0.088 4.422 ( 0.010 0.018 0.000) 0.021 4.569 ( -0.558 0.003 0.000) 0.558 4.921 ( 0.146 0.000 0.000) 0.146 5.113 ( -0.200 0.000 0.000) 0.200 ======================= Grid point 19 (13/129) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.537 0.245 0.000) 0.590 0.987 ( -2.213 -3.740 0.000) 4.345 1.081 ( 1.756 0.610 0.000) 1.859 1.163 ( -5.185 -3.150 0.000) 6.067 1.265 ( 0.732 -4.165 0.000) 4.229 1.282 ( -3.957 -0.461 0.000) 3.984 1.471 ( -1.177 1.195 0.000) 1.677 1.474 ( -3.293 -1.951 0.000) 3.827 1.513 ( -1.894 0.973 0.000) 2.129 1.595 ( 0.671 5.698 0.000) 5.737 1.670 ( -3.112 -1.842 0.000) 3.616 1.747 ( 2.302 -0.440 0.000) 2.343 1.787 ( 1.138 2.860 0.000) 3.078 2.028 ( 2.486 0.729 0.000) 2.591 2.078 ( -1.393 2.065 0.000) 2.491 2.169 ( -4.147 -0.777 0.000) 4.219 2.195 ( -4.178 1.749 0.000) 4.529 2.494 ( -0.472 -0.433 0.000) 0.640 2.583 ( 3.785 -0.032 0.000) 3.785 2.738 ( -3.036 -0.050 0.000) 3.037 2.745 ( 4.760 0.679 0.000) 4.809 2.901 ( -0.541 0.178 0.000) 0.570 3.172 ( -5.125 -0.277 0.000) 5.132 3.181 ( 1.001 -0.090 0.000) 1.005 3.187 ( -0.260 -0.418 0.000) 0.492 3.311 ( -2.476 -0.020 0.000) 2.476 3.497 ( 2.008 0.074 0.000) 2.010 3.547 ( 5.122 -0.276 0.000) 5.129 3.844 ( -2.646 0.184 0.000) 2.652 3.873 ( -2.654 -0.196 0.000) 2.661 4.195 ( 0.796 -0.074 0.000) 0.800 4.339 ( -0.542 -0.195 0.000) 0.576 4.454 ( 3.323 0.113 0.000) 3.325 4.559 ( -0.808 -1.064 0.000) 1.336 4.933 ( 1.185 0.284 0.000) 1.218 5.105 ( -0.703 -0.385 0.000) 0.801 ======================= Grid point 20 (14/129) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -9.265 -6.413 0.000) 11.268 0.963 ( -2.328 -0.319 0.000) 2.350 1.108 ( 0.951 2.302 0.000) 2.490 1.145 ( 0.052 -6.748 0.000) 6.748 1.177 ( -7.145 -1.134 0.000) 7.234 1.299 ( 0.848 -3.313 0.000) 3.420 1.400 ( -4.503 -2.753 0.000) 5.278 1.400 ( -3.184 -0.091 0.000) 3.186 1.527 ( 2.645 2.773 0.000) 3.833 1.553 ( -5.821 1.991 0.000) 6.152 1.612 ( 0.339 2.473 0.000) 2.496 1.789 ( 1.655 -0.405 0.000) 1.704 1.794 ( -0.171 2.910 0.000) 2.915 1.962 ( -8.453 5.337 0.000) 9.997 2.046 ( -9.554 -1.626 0.000) 9.691 2.047 ( -1.402 2.097 0.000) 2.523 2.097 ( -3.962 1.345 0.000) 4.184 2.487 ( -0.238 0.194 0.000) 0.307 2.660 ( 3.262 -0.029 0.000) 3.262 2.683 ( -2.167 0.032 0.000) 2.167 2.848 ( 4.995 0.281 0.000) 5.003 2.888 ( -0.483 0.192 0.000) 0.520 3.084 ( -3.510 -0.089 0.000) 3.511 3.206 ( 2.989 -0.159 0.000) 2.993 3.221 ( 3.407 -0.044 0.000) 3.408 3.275 ( -1.335 -0.013 0.000) 1.335 3.511 ( -0.704 -0.077 0.000) 0.708 3.651 ( 4.942 -1.266 0.000) 5.102 3.784 ( -3.085 0.099 0.000) 3.086 3.814 ( -3.454 -0.568 0.000) 3.500 4.209 ( 0.663 -0.060 0.000) 0.666 4.319 ( -1.953 -0.393 0.000) 1.992 4.527 ( 1.527 -0.812 0.000) 1.729 4.561 ( 2.966 -0.895 0.000) 3.098 4.962 ( 2.112 0.560 0.000) 2.184 5.091 ( -1.157 -0.752 0.000) 1.379 ======================= Grid point 21 (15/129) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -12.656 -5.062 0.000) 13.631 0.855 ( -9.495 1.784 0.000) 9.661 1.066 ( -4.583 -2.384 0.000) 5.166 1.073 ( -3.378 -0.111 0.000) 3.380 1.151 ( -3.986 -4.107 0.000) 5.723 1.292 ( -4.250 -2.105 0.000) 4.743 1.387 ( 0.427 -4.254 0.000) 4.276 1.390 ( 1.988 0.510 0.000) 2.052 1.431 ( -4.879 -1.401 0.000) 5.076 1.563 ( 2.144 3.038 0.000) 3.718 1.583 ( -4.038 2.225 0.000) 4.610 1.702 ( -6.199 3.141 0.000) 6.950 1.800 ( -4.255 -1.642 0.000) 4.561 1.801 ( -4.614 3.695 0.000) 5.911 1.854 ( -7.138 -1.024 0.000) 7.211 1.961 ( -4.453 3.372 0.000) 5.586 2.019 ( -4.626 1.702 0.000) 4.929 2.484 ( 0.322 0.909 0.000) 0.965 2.661 ( -0.139 0.075 0.000) 0.158 2.676 ( -1.914 0.060 0.000) 1.914 2.872 ( -2.515 0.566 0.000) 2.578 2.893 ( 1.006 -0.150 0.000) 1.017 3.056 ( 0.532 0.110 0.000) 0.543 3.246 ( -2.573 -0.077 0.000) 2.574 3.314 ( 6.238 0.202 0.000) 6.241 3.331 ( 9.614 0.061 0.000) 9.614 3.479 ( -2.168 -0.370 0.000) 2.199 3.702 ( -2.234 -3.059 0.000) 3.788 3.746 ( -2.054 -0.840 0.000) 2.219 3.780 ( 2.119 -0.021 0.000) 2.119 4.223 ( 0.892 -0.108 0.000) 0.898 4.266 ( -3.840 -0.461 0.000) 3.868 4.510 ( -2.799 -3.384 0.000) 4.392 4.680 ( 7.777 1.048 0.000) 7.847 5.004 ( 2.443 0.564 0.000) 2.508 5.072 ( -1.085 -0.780 0.000) 1.337 ======================= Grid point 22 (16/129) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -13.134 -1.941 0.000) 13.277 0.614 ( -13.872 2.502 0.000) 14.096 0.968 ( -5.925 -1.651 0.000) 6.150 0.980 ( -15.407 4.332 0.000) 16.005 1.055 ( -0.303 -2.579 0.000) 2.597 1.182 ( -5.592 -1.836 0.000) 5.886 1.314 ( -5.872 1.968 0.000) 6.193 1.431 ( -1.367 -4.104 0.000) 4.326 1.437 ( 1.697 0.299 0.000) 1.723 1.513 ( -7.452 -0.156 0.000) 7.454 1.521 ( -0.399 -3.366 0.000) 3.390 1.625 ( -2.559 1.258 0.000) 2.852 1.682 ( -0.960 0.360 0.000) 1.025 1.687 ( -6.828 -1.169 0.000) 6.928 1.845 ( 0.768 -0.313 0.000) 0.829 1.878 ( -3.115 2.118 0.000) 3.767 1.928 ( -1.990 3.308 0.000) 3.860 2.495 ( 1.437 1.186 0.000) 1.863 2.603 ( -4.796 0.084 0.000) 4.796 2.677 ( 1.583 0.084 0.000) 1.585 2.777 ( -6.221 0.796 0.000) 6.272 2.916 ( 1.028 -0.627 0.000) 1.205 3.094 ( 3.143 0.198 0.000) 3.149 3.151 ( -7.553 -0.114 0.000) 7.554 3.435 ( 6.174 0.421 0.000) 6.189 3.460 ( 0.185 -0.619 0.000) 0.646 3.510 ( 6.752 -1.421 0.000) 6.900 3.652 ( -3.657 -5.017 0.000) 6.208 3.727 ( 0.403 -0.123 0.000) 0.422 3.831 ( 2.086 -0.109 0.000) 2.089 4.180 ( -5.234 -0.365 0.000) 5.247 4.250 ( 1.517 -1.192 0.000) 1.929 4.461 ( -4.682 -5.200 0.000) 6.997 4.826 ( 8.362 2.408 0.000) 8.702 5.030 ( -0.352 -1.088 0.000) 1.144 5.075 ( 1.857 0.939 0.000) 2.081 ======================= Grid point 23 (17/129) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( -10.256 3.873 0.000) 10.963 0.326 ( -14.707 3.114 0.000) 15.033 0.584 ( -20.529 10.301 0.000) 22.968 0.879 ( -3.892 -1.350 0.000) 4.119 1.060 ( -0.861 -1.287 0.000) 1.549 1.119 ( -2.319 -1.000 0.000) 2.525 1.199 ( -4.411 2.602 0.000) 5.121 1.337 ( -6.773 -4.391 0.000) 8.072 1.391 ( -4.246 -2.698 0.000) 5.031 1.502 ( 2.150 1.128 0.000) 2.428 1.524 ( -1.517 -2.203 0.000) 2.675 1.569 ( -2.444 1.277 0.000) 2.758 1.605 ( -2.191 -5.103 0.000) 5.554 1.700 ( 1.869 1.734 0.000) 2.549 1.826 ( -0.554 3.018 0.000) 3.068 1.860 ( 0.535 -0.495 0.000) 0.729 1.936 ( 3.856 2.122 0.000) 4.401 2.516 ( -3.795 0.060 0.000) 3.795 2.522 ( 1.626 1.036 0.000) 1.927 2.664 ( -4.695 0.095 0.000) 4.696 2.723 ( 3.450 0.049 0.000) 3.450 2.935 ( 0.534 -0.849 0.000) 1.003 2.985 ( -9.119 -0.119 0.000) 9.120 3.154 ( 2.874 0.258 0.000) 2.885 3.477 ( 0.926 -0.696 0.000) 1.158 3.481 ( -14.384 -16.415 0.000) 21.826 3.529 ( 3.605 0.506 0.000) 3.640 3.671 ( 1.778 -0.075 0.000) 1.780 3.783 ( 5.710 1.102 0.000) 5.815 3.856 ( 0.780 0.417 0.000) 0.885 4.082 ( -4.831 -0.120 0.000) 4.833 4.268 ( -4.546 -8.420 0.000) 9.569 4.384 ( -5.245 -4.473 0.000) 6.893 4.967 ( 8.687 5.105 0.000) 10.076 5.022 ( -0.732 -1.408 0.000) 1.587 5.108 ( 1.773 1.353 0.000) 2.231 ======================= Grid point 24 (18/129) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.080 ( -0.000 7.963 0.000) 7.963 0.138 ( -0.000 13.700 0.000) 13.700 0.197 ( -0.000 19.555 0.000) 19.555 0.846 ( 0.000 -0.883 0.000) 0.883 1.045 ( -0.000 0.011 0.000) 0.011 1.094 ( -0.000 0.408 0.000) 0.408 1.149 ( -0.000 0.773 0.000) 0.773 1.302 ( 0.000 -4.796 0.000) 4.796 1.342 ( 0.000 -1.075 0.000) 1.075 1.508 ( 0.000 -1.123 0.000) 1.123 1.518 ( -0.000 1.110 0.000) 1.110 1.541 ( -0.000 0.523 0.000) 0.523 1.637 ( 0.000 -5.550 0.000) 5.550 1.712 ( -0.000 1.391 0.000) 1.391 1.814 ( -0.000 3.291 0.000) 3.291 1.868 ( 0.000 -0.426 0.000) 0.426 2.210 ( 0.000 -2.772 0.000) 2.772 2.477 ( -0.000 0.029 0.000) 0.029 2.531 ( 0.000 -0.054 0.000) 0.054 2.622 ( 0.000 -0.137 0.000) 0.137 2.792 ( -0.000 0.148 0.000) 0.148 2.792 ( -0.000 0.167 0.000) 0.167 2.857 ( 0.000 -0.218 0.000) 0.218 2.944 ( 0.000 -0.673 0.000) 0.673 3.183 ( -0.000 0.228 0.000) 0.228 3.490 ( 0.000 -0.534 0.000) 0.534 3.562 ( -0.000 0.392 0.000) 0.392 3.688 ( 0.000 -0.082 0.000) 0.082 3.860 ( -0.000 0.478 0.000) 0.478 3.895 ( 0.000 -1.152 0.000) 1.152 4.026 ( -0.000 0.061 0.000) 0.061 4.052 ( -0.000 0.074 0.000) 0.074 4.361 ( -0.000 0.077 0.000) 0.077 5.021 ( 0.000 -1.130 0.000) 1.130 5.111 ( -0.000 0.002 0.000) 0.002 5.120 ( -0.000 1.113 0.000) 1.113 ======================= Grid point 27 (19/129) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 3.225 -0.000 0.000) 3.225 1.044 ( 8.800 -0.000 0.000) 8.800 1.063 ( -0.713 0.000 0.000) 0.713 1.204 ( 5.839 -0.000 0.000) 5.839 1.269 ( 0.370 -0.000 0.000) 0.370 1.340 ( 3.063 -0.000 0.000) 3.063 1.403 ( 2.596 -0.000 0.000) 2.596 1.469 ( -1.823 0.000 0.000) 1.823 1.527 ( -0.258 0.000 0.000) 0.258 1.541 ( -1.601 0.000 0.000) 1.601 1.578 ( 5.056 -0.000 0.000) 5.056 1.638 ( -3.386 0.000 0.000) 3.386 1.796 ( -1.748 0.000 0.000) 1.748 1.848 ( 12.751 -0.000 0.000) 12.751 2.010 ( 4.543 -0.000 0.000) 4.543 2.075 ( 8.912 -0.000 0.000) 8.912 2.075 ( 2.418 -0.000 0.000) 2.418 2.485 ( 1.010 -0.000 0.000) 1.010 2.661 ( -3.314 0.000 0.000) 3.314 2.682 ( 2.343 -0.000 0.000) 2.343 2.842 ( -5.384 0.000 0.000) 5.384 2.884 ( 0.352 -0.000 0.000) 0.352 3.086 ( 3.734 -0.000 0.000) 3.734 3.210 ( -2.491 0.000 0.000) 2.491 3.221 ( -3.252 0.000 0.000) 3.252 3.275 ( 1.286 -0.000 0.000) 1.286 3.512 ( 0.472 -0.000 0.000) 0.472 3.675 ( -6.285 0.000 0.000) 6.285 3.782 ( 3.058 -0.000 0.000) 3.058 3.825 ( 2.964 -0.000 0.000) 2.964 4.211 ( -0.603 0.000 0.000) 0.603 4.326 ( 1.784 -0.000 0.000) 1.784 4.534 ( -5.564 0.000 0.000) 5.564 4.586 ( 0.375 -0.000 0.000) 0.375 4.953 ( -1.921 0.000 0.000) 1.921 5.104 ( 0.898 -0.000 0.000) 0.898 ======================= Grid point 28 (20/129) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.200 0.424 0.000) 0.469 1.046 ( -1.218 -0.749 0.000) 1.430 1.123 ( -0.007 2.085 0.000) 2.085 1.230 ( -2.829 1.062 0.000) 3.021 1.300 ( 3.605 0.284 0.000) 3.616 1.356 ( -2.288 0.425 0.000) 2.327 1.453 ( 0.244 0.020 0.000) 0.245 1.477 ( 4.362 -0.642 0.000) 4.409 1.501 ( -1.240 0.389 0.000) 1.300 1.538 ( 2.227 -0.551 0.000) 2.294 1.631 ( 1.934 -1.160 0.000) 2.255 1.708 ( 6.548 -0.502 0.000) 6.567 1.758 ( -2.266 0.115 0.000) 2.269 1.987 ( 1.244 -1.022 0.000) 1.610 2.064 ( 1.348 0.445 0.000) 1.419 2.150 ( 5.994 -0.587 0.000) 6.023 2.187 ( 3.167 0.194 0.000) 3.173 2.500 ( 0.350 0.032 0.000) 0.351 2.584 ( -3.804 0.006 0.000) 3.804 2.728 ( -4.723 -0.190 0.000) 4.726 2.739 ( 3.060 0.011 0.000) 3.060 2.897 ( 0.697 -0.043 0.000) 0.699 3.178 ( 5.266 0.071 0.000) 5.266 3.183 ( -1.055 0.024 0.000) 1.055 3.197 ( 0.031 0.107 0.000) 0.111 3.311 ( 2.530 0.004 0.000) 2.530 3.495 ( -2.087 -0.019 0.000) 2.087 3.554 ( -5.937 0.073 0.000) 5.937 3.840 ( 2.709 -0.045 0.000) 2.710 3.877 ( 2.331 0.053 0.000) 2.332 4.196 ( -0.841 0.021 0.000) 0.841 4.343 ( 0.271 0.037 0.000) 0.273 4.452 ( -3.056 -0.015 0.000) 3.056 4.584 ( -0.481 0.282 0.000) 0.557 4.926 ( -0.856 -0.070 0.000) 0.858 5.114 ( 0.250 0.097 0.000) 0.268 ======================= Grid point 29 (21/129) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 0.689 2.281 0.000) 2.383 1.039 ( 0.118 -2.661 0.000) 2.663 1.053 ( -4.221 3.754 0.000) 5.649 1.191 ( -2.523 -4.034 0.000) 4.758 1.272 ( -4.911 0.405 0.000) 4.927 1.326 ( -0.589 0.371 0.000) 0.696 1.471 ( 1.622 0.725 0.000) 1.777 1.483 ( -1.004 -1.118 0.000) 1.503 1.543 ( 1.007 -0.797 0.000) 1.284 1.612 ( 4.210 -0.255 0.000) 4.218 1.674 ( 1.570 2.555 0.000) 2.999 1.721 ( -0.733 0.112 0.000) 0.741 1.780 ( 0.413 -1.831 0.000) 1.877 2.006 ( 2.188 1.442 0.000) 2.621 2.076 ( 0.616 -0.624 0.000) 0.877 2.207 ( -0.669 -0.000 0.000) 0.669 2.235 ( 1.833 0.217 0.000) 1.846 2.496 ( -0.612 -0.370 0.000) 0.715 2.544 ( -0.036 -0.003 0.000) 0.037 2.696 ( 1.021 0.067 0.000) 1.023 2.771 ( -0.078 -0.006 0.000) 0.078 2.906 ( 0.184 0.010 0.000) 0.184 3.173 ( -0.103 -0.001 0.000) 0.103 3.192 ( -0.516 -0.006 0.000) 0.516 3.238 ( -0.477 0.011 0.000) 0.477 3.347 ( -0.098 -0.005 0.000) 0.098 3.464 ( 0.179 0.003 0.000) 0.179 3.486 ( 0.011 -0.002 0.000) 0.011 3.871 ( 0.234 0.007 0.000) 0.234 3.900 ( -0.149 0.003 0.000) 0.149 4.186 ( -0.087 0.002 0.000) 0.087 4.343 ( -0.146 -0.024 0.000) 0.148 4.422 ( 0.016 0.018 0.000) 0.025 4.569 ( -0.967 0.003 0.000) 0.967 4.921 ( 0.253 0.000 0.000) 0.253 5.113 ( -0.346 0.000 0.000) 0.346 ======================= Grid point 30 (22/129) ======================= q-point: (-0.58 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -5.132 -1.579 0.000) 5.369 0.979 ( -0.462 0.422 0.000) 0.626 1.084 ( 3.431 0.093 0.000) 3.432 1.127 ( -5.450 -3.784 0.000) 6.635 1.233 ( 0.182 -2.085 0.000) 2.093 1.279 ( -4.296 -0.198 0.000) 4.301 1.458 ( -2.919 -1.175 0.000) 3.147 1.483 ( -2.653 1.194 0.000) 2.909 1.520 ( 0.070 0.381 0.000) 0.388 1.649 ( -1.158 0.972 0.000) 1.512 1.657 ( -0.737 3.435 0.000) 3.514 1.744 ( 2.249 -0.317 0.000) 2.271 1.795 ( 1.294 -1.245 0.000) 1.796 2.044 ( 2.505 2.384 0.000) 3.458 2.092 ( -0.157 0.599 0.000) 0.619 2.162 ( -4.543 -0.585 0.000) 4.581 2.211 ( -3.734 1.382 0.000) 3.981 2.489 ( -0.260 -0.440 0.000) 0.511 2.583 ( 3.779 -0.026 0.000) 3.779 2.738 ( -3.025 -0.039 0.000) 3.026 2.751 ( 4.711 0.487 0.000) 4.736 2.902 ( -0.489 0.134 0.000) 0.507 3.169 ( -5.148 -0.203 0.000) 5.152 3.180 ( 0.982 -0.066 0.000) 0.984 3.183 ( -0.282 -0.313 0.000) 0.421 3.311 ( -2.454 -0.016 0.000) 2.454 3.497 ( 1.979 0.055 0.000) 1.980 3.545 ( 4.824 -0.202 0.000) 4.828 3.846 ( -2.626 0.141 0.000) 2.630 3.871 ( -2.779 -0.146 0.000) 2.783 4.194 ( 0.779 -0.053 0.000) 0.780 4.338 ( -0.635 -0.156 0.000) 0.654 4.455 ( 3.446 0.100 0.000) 3.447 4.549 ( -1.311 -0.786 0.000) 1.528 4.936 ( 1.323 0.216 0.000) 1.341 5.102 ( -0.887 -0.290 0.000) 0.933 ======================= Grid point 31 (23/129) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -8.936 -5.376 0.000) 10.428 0.960 ( -1.770 -0.249 0.000) 1.787 1.083 ( -1.352 -5.366 0.000) 5.534 1.129 ( 0.418 1.777 0.000) 1.825 1.168 ( -7.337 -0.607 0.000) 7.362 1.266 ( 1.515 -3.211 0.000) 3.551 1.380 ( -5.413 -1.406 0.000) 5.593 1.399 ( -3.159 -0.049 0.000) 3.160 1.553 ( 2.865 2.270 0.000) 3.655 1.564 ( -6.088 0.459 0.000) 6.105 1.647 ( 0.911 4.296 0.000) 4.391 1.785 ( 1.699 -0.322 0.000) 1.729 1.809 ( -1.230 0.290 0.000) 1.264 2.010 ( -7.163 4.127 0.000) 8.267 2.030 ( -10.006 -1.529 0.000) 10.122 2.067 ( -0.261 1.858 0.000) 1.876 2.111 ( -4.741 1.447 0.000) 4.957 2.489 ( 0.199 0.222 0.000) 0.299 2.660 ( 3.295 -0.018 0.000) 3.295 2.683 ( -2.137 0.015 0.000) 2.137 2.850 ( 4.819 0.197 0.000) 4.823 2.889 ( -0.553 0.167 0.000) 0.578 3.084 ( -3.370 -0.091 0.000) 3.372 3.205 ( 3.244 -0.114 0.000) 3.246 3.220 ( 3.486 -0.037 0.000) 3.486 3.275 ( -1.357 -0.011 0.000) 1.357 3.510 ( -0.820 -0.065 0.000) 0.823 3.639 ( 4.220 -1.122 0.000) 4.367 3.785 ( -3.202 0.062 0.000) 3.203 3.808 ( -3.619 -0.483 0.000) 3.652 4.209 ( 0.693 -0.052 0.000) 0.695 4.315 ( -2.038 -0.355 0.000) 2.068 4.517 ( -1.171 -1.129 0.000) 1.627 4.555 ( 5.353 -0.322 0.000) 5.362 4.968 ( 2.263 0.545 0.000) 2.328 5.083 ( -1.342 -0.711 0.000) 1.518 ======================= Grid point 32 (24/129) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -10.566 -3.224 0.000) 11.047 0.876 ( -8.256 2.393 0.000) 8.596 1.039 ( -5.130 -3.095 0.000) 5.991 1.073 ( -5.148 -0.039 0.000) 5.148 1.095 ( -2.002 -6.723 0.000) 7.015 1.267 ( -4.947 -2.265 0.000) 5.440 1.339 ( 1.528 -4.832 0.000) 5.068 1.398 ( 2.555 1.020 0.000) 2.751 1.441 ( -5.805 2.268 0.000) 6.232 1.593 ( 2.126 2.824 0.000) 3.535 1.610 ( -4.181 3.187 0.000) 5.258 1.725 ( -6.227 1.332 0.000) 6.368 1.784 ( -7.195 -1.457 0.000) 7.341 1.833 ( -7.842 2.726 0.000) 8.303 1.841 ( -4.634 -1.466 0.000) 4.860 1.994 ( -4.826 3.136 0.000) 5.755 2.037 ( -3.476 1.725 0.000) 3.880 2.494 ( 0.623 0.938 0.000) 1.126 2.662 ( -0.134 0.108 0.000) 0.172 2.676 ( -1.853 0.025 0.000) 1.853 2.879 ( -2.050 0.688 0.000) 2.162 2.891 ( 0.731 -0.153 0.000) 0.746 3.057 ( 0.592 0.092 0.000) 0.599 3.245 ( -2.601 -0.071 0.000) 2.602 3.316 ( 6.402 0.200 0.000) 6.405 3.331 ( 9.607 0.109 0.000) 9.607 3.475 ( -2.363 -0.372 0.000) 2.392 3.667 ( -3.724 -3.633 0.000) 5.203 3.740 ( -2.037 -0.533 0.000) 2.106 3.780 ( 2.027 -0.033 0.000) 2.027 4.222 ( 0.716 -0.103 0.000) 0.723 4.261 ( -3.849 -0.489 0.000) 3.880 4.478 ( -3.480 -2.886 0.000) 4.521 4.689 ( 8.194 0.742 0.000) 8.228 5.011 ( 2.251 0.753 0.000) 2.374 5.063 ( -0.886 -0.966 0.000) 1.311 ======================= Grid point 33 (25/129) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -9.168 2.108 0.000) 9.408 0.644 ( -13.440 3.307 0.000) 13.841 0.950 ( -6.076 -1.896 0.000) 6.365 1.005 ( -11.525 0.257 0.000) 11.528 1.025 ( -0.663 -3.470 0.000) 3.533 1.164 ( -5.375 -1.676 0.000) 5.630 1.333 ( -4.722 1.810 0.000) 5.058 1.390 ( -0.213 -3.970 0.000) 3.976 1.442 ( -0.009 0.790 0.000) 0.790 1.501 ( -2.708 -0.303 0.000) 2.725 1.510 ( -8.430 -0.491 0.000) 8.444 1.622 ( -5.435 -1.771 0.000) 5.716 1.685 ( -6.904 0.817 0.000) 6.952 1.686 ( 1.042 0.385 0.000) 1.111 1.841 ( 0.654 -0.420 0.000) 0.777 1.900 ( -3.219 2.173 0.000) 3.884 1.958 ( -2.751 2.657 0.000) 3.824 2.508 ( 1.532 1.309 0.000) 2.015 2.604 ( -4.780 0.115 0.000) 4.782 2.677 ( 1.562 0.084 0.000) 1.564 2.787 ( -6.308 1.174 0.000) 6.417 2.909 ( 0.746 -0.731 0.000) 1.044 3.096 ( 3.196 0.197 0.000) 3.202 3.150 ( -7.579 -0.125 0.000) 7.580 3.440 ( 6.083 0.453 0.000) 6.100 3.453 ( 0.246 -0.701 0.000) 0.743 3.491 ( 1.179 -2.670 0.000) 2.919 3.600 ( -1.306 -5.174 0.000) 5.337 3.725 ( 0.553 -0.309 0.000) 0.634 3.831 ( 2.376 0.050 0.000) 2.377 4.176 ( -5.152 -0.432 0.000) 5.170 4.237 ( -0.069 -1.496 0.000) 1.497 4.416 ( -4.656 -3.705 0.000) 5.950 4.847 ( 8.996 1.748 0.000) 9.164 5.020 ( -0.957 -0.920 0.000) 1.327 5.083 ( 2.509 0.756 0.000) 2.621 ======================= Grid point 34 (26/129) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( -3.754 10.061 0.000) 10.738 0.364 ( -13.473 4.316 0.000) 14.147 0.685 ( -16.902 9.418 0.000) 19.349 0.862 ( -3.900 -2.067 0.000) 4.414 1.042 ( 0.289 -2.288 0.000) 2.307 1.112 ( -1.281 -0.395 0.000) 1.340 1.226 ( -4.951 2.784 0.000) 5.680 1.293 ( -8.549 -4.317 0.000) 9.577 1.362 ( -3.638 -2.982 0.000) 4.704 1.498 ( -0.843 -3.107 0.000) 3.219 1.512 ( 2.064 0.835 0.000) 2.226 1.549 ( -3.003 -5.897 0.000) 6.618 1.583 ( -3.082 1.389 0.000) 3.380 1.718 ( 2.031 1.703 0.000) 2.651 1.854 ( 0.451 -0.551 0.000) 0.712 1.857 ( -0.123 2.900 0.000) 2.903 1.952 ( 4.373 0.921 0.000) 4.469 2.517 ( -3.812 0.088 0.000) 3.813 2.533 ( 1.429 1.201 0.000) 1.866 2.665 ( -5.155 0.184 0.000) 5.159 2.723 ( 3.457 0.063 0.000) 3.457 2.924 ( 0.367 -1.164 0.000) 1.220 2.984 ( -9.132 -0.165 0.000) 9.133 3.157 ( 2.925 0.336 0.000) 2.944 3.318 ( -22.329 -15.304 0.000) 27.070 3.469 ( 0.855 -0.941 0.000) 1.271 3.535 ( 3.654 0.655 0.000) 3.712 3.668 ( 2.135 -0.345 0.000) 2.163 3.786 ( 5.655 -0.368 0.000) 5.667 3.861 ( 1.048 0.591 0.000) 1.203 4.080 ( -4.673 -0.161 0.000) 4.676 4.191 ( -8.215 -6.082 0.000) 10.221 4.364 ( -1.167 -0.745 0.000) 1.385 5.004 ( 8.592 2.603 0.000) 8.978 5.008 ( -0.785 -1.457 0.000) 1.655 5.122 ( 1.868 1.396 0.000) 2.332 ======================= Grid point 35 (27/129) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.158 ( -0.000 7.665 0.000) 7.665 0.270 ( -0.000 12.760 0.000) 12.760 0.387 ( -0.000 18.436 0.000) 18.436 0.833 ( 0.000 -1.732 0.000) 1.732 1.045 ( -0.000 0.019 0.000) 0.019 1.100 ( -0.000 0.775 0.000) 0.775 1.161 ( -0.000 1.564 0.000) 1.564 1.242 ( 0.000 -6.908 0.000) 6.908 1.326 ( 0.000 -1.926 0.000) 1.926 1.493 ( 0.000 -1.973 0.000) 1.973 1.529 ( -0.000 0.851 0.000) 0.851 1.548 ( -0.000 0.783 0.000) 0.783 1.571 ( 0.000 -7.381 0.000) 7.381 1.730 ( -0.000 1.966 0.000) 1.966 1.848 ( -0.000 3.164 0.000) 3.164 1.862 ( 0.000 -0.645 0.000) 0.645 2.170 ( 0.000 -5.086 0.000) 5.086 2.477 ( -0.000 0.052 0.000) 0.052 2.530 ( 0.000 -0.090 0.000) 0.090 2.620 ( 0.000 -0.143 0.000) 0.143 2.794 ( -0.000 0.255 0.000) 0.255 2.794 ( -0.000 0.287 0.000) 0.287 2.854 ( 0.000 -0.371 0.000) 0.371 2.935 ( 0.000 -1.180 0.000) 1.180 3.186 ( -0.000 0.402 0.000) 0.402 3.483 ( 0.000 -0.916 0.000) 0.916 3.567 ( -0.000 0.648 0.000) 0.648 3.687 ( 0.000 -0.174 0.000) 0.174 3.867 ( -0.000 0.803 0.000) 0.803 3.879 ( 0.000 -2.008 0.000) 2.008 4.027 ( -0.000 0.105 0.000) 0.105 4.053 ( -0.000 0.128 0.000) 0.128 4.362 ( -0.000 0.136 0.000) 0.136 5.007 ( 0.000 -1.537 0.000) 1.537 5.111 ( -0.000 0.005 0.000) 0.005 5.133 ( -0.000 1.520 0.000) 1.520 ======================= Grid point 40 (28/129) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 2.622 -0.000 0.000) 2.622 1.014 ( -1.687 0.000 0.000) 1.687 1.078 ( -4.823 0.000 0.000) 4.823 1.165 ( -3.838 0.000 0.000) 3.838 1.274 ( -4.690 0.000 0.000) 4.690 1.328 ( -0.691 0.000 0.000) 0.691 1.475 ( 1.942 -0.000 0.000) 1.942 1.478 ( -0.995 0.000 0.000) 0.995 1.539 ( 1.088 -0.000 0.000) 1.088 1.608 ( 4.392 -0.000 0.000) 4.392 1.695 ( 3.089 -0.000 0.000) 3.089 1.722 ( -0.831 0.000 0.000) 0.831 1.765 ( -0.826 0.000 0.000) 0.826 2.016 ( 3.424 -0.000 0.000) 3.424 2.072 ( 0.030 -0.000 0.000) 0.030 2.207 ( -0.773 0.000 0.000) 0.773 2.236 ( 2.156 -0.000 0.000) 2.156 2.494 ( -0.721 0.000 0.000) 0.721 2.544 ( -0.042 0.000 0.000) 0.042 2.696 ( 1.174 -0.000 0.000) 1.174 2.771 ( -0.089 0.000 0.000) 0.089 2.906 ( 0.212 -0.000 0.000) 0.212 3.173 ( -0.119 0.000 0.000) 0.119 3.192 ( -0.596 0.000 0.000) 0.596 3.238 ( -0.551 0.000 0.000) 0.551 3.347 ( -0.113 0.000 0.000) 0.113 3.464 ( 0.207 -0.000 0.000) 0.207 3.486 ( 0.012 -0.000 0.000) 0.012 3.871 ( 0.271 -0.000 0.000) 0.271 3.900 ( -0.172 0.000 0.000) 0.172 4.186 ( -0.100 0.000 0.000) 0.100 4.343 ( -0.169 0.000 0.000) 0.169 4.422 ( 0.019 -0.000 0.000) 0.019 4.569 ( -1.117 0.000 0.000) 1.117 4.921 ( 0.292 -0.000 0.000) 0.292 5.113 ( -0.400 0.000 0.000) 0.400 ======================= Grid point 41 (29/129) ======================= q-point: (-0.67 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -7.742 -0.204 0.000) 7.745 0.983 ( -1.370 0.208 0.000) 1.386 1.084 ( 4.801 -0.043 0.000) 4.801 1.096 ( -4.059 -1.860 0.000) 4.465 1.221 ( -0.726 -0.530 0.000) 0.899 1.278 ( -4.534 -0.045 0.000) 4.534 1.450 ( -2.695 -0.404 0.000) 2.725 1.492 ( -4.631 0.571 0.000) 4.666 1.521 ( 2.327 0.004 0.000) 2.327 1.641 ( -1.995 -0.571 0.000) 2.075 1.710 ( -0.415 4.852 0.000) 4.870 1.741 ( 2.195 -0.114 0.000) 2.198 1.769 ( 2.313 -3.479 0.000) 4.177 2.070 ( 1.905 2.491 0.000) 3.136 2.089 ( 0.966 -1.192 0.000) 1.534 2.158 ( -4.783 -0.218 0.000) 4.788 2.221 ( -3.545 0.544 0.000) 3.586 2.486 ( -0.059 -0.193 0.000) 0.202 2.583 ( 3.776 -0.010 0.000) 3.776 2.737 ( -3.019 -0.015 0.000) 3.019 2.754 ( 4.667 0.176 0.000) 4.670 2.903 ( -0.460 0.050 0.000) 0.463 3.168 ( -5.193 -0.074 0.000) 5.193 3.180 ( 0.971 -0.024 0.000) 0.971 3.181 ( -0.267 -0.116 0.000) 0.291 3.311 ( -2.442 -0.006 0.000) 2.442 3.498 ( 1.962 0.020 0.000) 1.963 3.544 ( 4.651 -0.074 0.000) 4.652 3.847 ( -2.614 0.053 0.000) 2.614 3.870 ( -2.855 -0.055 0.000) 2.856 4.194 ( 0.768 -0.019 0.000) 0.768 4.337 ( -0.687 -0.060 0.000) 0.690 4.456 ( 3.529 0.041 0.000) 3.529 4.544 ( -1.615 -0.289 0.000) 1.641 4.937 ( 1.409 0.081 0.000) 1.412 5.100 ( -0.999 -0.108 0.000) 1.004 ======================= Grid point 42 (30/129) ======================= q-point: (-0.58 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -8.556 -3.097 0.000) 9.099 0.959 ( -1.333 -0.135 0.000) 1.340 1.041 ( -2.580 -2.910 0.000) 3.889 1.141 ( -2.122 0.554 0.000) 2.193 1.166 ( -5.385 0.182 0.000) 5.388 1.240 ( 1.619 -1.859 0.000) 2.465 1.370 ( -5.722 -0.635 0.000) 5.757 1.399 ( -3.059 -0.019 0.000) 3.059 1.566 ( -5.235 0.037 0.000) 5.235 1.571 ( 2.983 1.266 0.000) 3.241 1.689 ( 0.065 3.626 0.000) 3.627 1.782 ( 1.813 -0.161 0.000) 1.820 1.804 ( -1.037 -1.139 0.000) 1.540 2.017 ( -10.427 -0.946 0.000) 10.470 2.042 ( -6.777 2.171 0.000) 7.116 2.081 ( -0.130 0.971 0.000) 0.980 2.125 ( -4.772 1.060 0.000) 4.888 2.491 ( 0.541 0.154 0.000) 0.562 2.660 ( 3.337 -0.007 0.000) 3.337 2.683 ( -2.133 0.004 0.000) 2.133 2.852 ( 4.701 0.091 0.000) 4.702 2.891 ( -0.605 0.097 0.000) 0.613 3.083 ( -3.256 -0.059 0.000) 3.256 3.204 ( 3.433 -0.055 0.000) 3.433 3.220 ( 3.544 -0.021 0.000) 3.544 3.275 ( -1.372 -0.006 0.000) 1.372 3.510 ( -0.906 -0.037 0.000) 0.907 3.630 ( 3.656 -0.661 0.000) 3.716 3.786 ( -3.335 0.029 0.000) 3.335 3.805 ( -3.695 -0.277 0.000) 3.706 4.208 ( 0.715 -0.030 0.000) 0.716 4.312 ( -2.100 -0.211 0.000) 2.110 4.507 ( -2.356 -0.754 0.000) 2.473 4.553 ( 6.327 -0.073 0.000) 6.327 4.973 ( 2.419 0.349 0.000) 2.444 5.077 ( -1.521 -0.445 0.000) 1.585 ======================= Grid point 43 (31/129) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -7.615 -0.986 0.000) 7.679 0.902 ( -6.601 2.863 0.000) 7.195 1.006 ( -6.112 -3.392 0.000) 6.990 1.028 ( -1.863 -6.284 0.000) 6.554 1.073 ( -6.755 -0.020 0.000) 6.755 1.251 ( -5.453 -0.932 0.000) 5.532 1.297 ( 1.236 -3.588 0.000) 3.795 1.409 ( 3.112 1.025 0.000) 3.277 1.463 ( -4.829 1.879 0.000) 5.182 1.617 ( 2.289 1.952 0.000) 3.009 1.643 ( -4.332 3.134 0.000) 5.347 1.730 ( -6.394 -0.155 0.000) 6.396 1.773 ( -10.409 -0.745 0.000) 10.436 1.826 ( -2.036 -1.546 0.000) 2.557 1.855 ( -9.728 1.716 0.000) 9.878 2.021 ( -5.351 2.209 0.000) 5.789 2.052 ( -2.732 1.198 0.000) 2.984 2.502 ( 0.847 0.701 0.000) 1.099 2.663 ( -0.077 0.103 0.000) 0.129 2.676 ( -1.851 -0.007 0.000) 1.851 2.885 ( -1.512 0.604 0.000) 1.628 2.890 ( 0.491 -0.113 0.000) 0.503 3.057 ( 0.619 0.050 0.000) 0.621 3.244 ( -2.624 -0.048 0.000) 2.625 3.318 ( 6.541 0.145 0.000) 6.543 3.333 ( 9.676 0.126 0.000) 9.676 3.472 ( -2.535 -0.274 0.000) 2.550 3.634 ( -5.355 -2.924 0.000) 6.101 3.735 ( -1.975 -0.323 0.000) 2.002 3.779 ( 2.025 -0.031 0.000) 2.025 4.221 ( 0.572 -0.071 0.000) 0.576 4.257 ( -3.875 -0.378 0.000) 3.893 4.454 ( -3.841 -1.891 0.000) 4.281 4.695 ( 8.472 0.438 0.000) 8.483 5.019 ( 2.151 0.884 0.000) 2.326 5.053 ( -0.779 -1.039 0.000) 1.298 ======================= Grid point 44 (32/129) ======================= q-point: (-0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( -4.229 5.772 0.000) 7.156 0.678 ( -13.159 3.474 0.000) 13.609 0.932 ( -6.296 -1.539 0.000) 6.482 0.982 ( -7.957 -4.581 0.000) 9.182 0.988 ( -0.923 -3.761 0.000) 3.873 1.151 ( -4.389 -0.899 0.000) 4.480 1.332 ( -1.595 -3.015 0.000) 3.411 1.376 ( -2.342 2.257 0.000) 3.252 1.453 ( -2.524 1.205 0.000) 2.797 1.504 ( -7.856 -0.828 0.000) 7.900 1.510 ( -5.135 1.671 0.000) 5.400 1.597 ( -8.537 -2.964 0.000) 9.037 1.689 ( 2.196 0.295 0.000) 2.216 1.697 ( -6.194 1.385 0.000) 6.347 1.837 ( 0.721 -0.414 0.000) 0.831 1.919 ( -3.674 1.502 0.000) 3.969 1.980 ( -3.437 1.754 0.000) 3.859 2.520 ( 1.591 1.094 0.000) 1.931 2.605 ( -4.772 0.114 0.000) 4.774 2.678 ( 1.552 0.061 0.000) 1.553 2.800 ( -6.407 1.306 0.000) 6.538 2.902 ( 0.460 -0.639 0.000) 0.787 3.097 ( 3.257 0.135 0.000) 3.260 3.149 ( -7.606 -0.103 0.000) 7.607 3.443 ( 3.417 0.010 0.000) 3.417 3.448 ( 2.874 -0.241 0.000) 2.884 3.457 ( -7.858 -4.009 0.000) 8.821 3.557 ( 4.974 -3.138 0.000) 5.881 3.721 ( 0.546 -0.301 0.000) 0.623 3.832 ( 2.631 0.133 0.000) 2.634 4.172 ( -5.076 -0.382 0.000) 5.091 4.222 ( -1.567 -1.296 0.000) 2.033 4.388 ( -3.648 -2.053 0.000) 4.186 4.861 ( 9.291 1.073 0.000) 9.353 5.012 ( -1.388 -0.667 0.000) 1.540 5.090 ( 2.991 0.532 0.000) 3.038 ======================= Grid point 45 (33/129) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -12.371 4.530 0.000) 13.174 0.449 ( -0.380 12.219 0.000) 12.225 0.762 ( -12.454 5.597 0.000) 13.654 0.839 ( -4.005 -2.313 0.000) 4.625 1.015 ( 1.434 -3.064 0.000) 3.383 1.111 ( -0.436 0.343 0.000) 0.555 1.253 ( -4.784 2.470 0.000) 5.384 1.255 ( -10.268 -3.126 0.000) 10.733 1.336 ( -3.522 -2.135 0.000) 4.118 1.462 ( -1.961 -4.237 0.000) 4.669 1.495 ( -2.943 -4.580 0.000) 5.444 1.519 ( 1.894 0.717 0.000) 2.025 1.596 ( -3.636 1.242 0.000) 3.843 1.732 ( 2.131 0.935 0.000) 2.327 1.850 ( 0.449 -0.305 0.000) 0.543 1.882 ( 0.148 2.191 0.000) 2.197 1.953 ( 3.167 -0.621 0.000) 3.227 2.518 ( -3.837 0.096 0.000) 3.838 2.544 ( 1.028 1.027 0.000) 1.453 2.667 ( -5.802 0.226 0.000) 5.806 2.724 ( 3.463 0.058 0.000) 3.463 2.913 ( 0.187 -1.173 0.000) 1.188 2.982 ( -9.161 -0.164 0.000) 9.163 3.160 ( 1.962 -0.143 0.000) 1.967 3.188 ( -22.511 -10.349 0.000) 24.776 3.459 ( 0.770 -0.941 0.000) 1.216 3.542 ( 3.708 0.624 0.000) 3.760 3.664 ( 2.469 -0.502 0.000) 2.519 3.779 ( 5.091 -0.966 0.000) 5.182 3.867 ( 1.303 0.627 0.000) 1.446 4.079 ( -4.481 -0.161 0.000) 4.484 4.147 ( -7.142 -2.998 0.000) 7.745 4.360 ( -0.048 -0.180 0.000) 0.187 4.994 ( -0.879 -1.195 0.000) 1.483 5.023 ( 7.933 1.274 0.000) 8.034 5.135 ( 2.013 1.148 0.000) 2.318 ======================= Grid point 46 (34/129) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( -0.000 6.962 0.000) 6.962 0.390 ( -0.000 11.060 0.000) 11.060 0.560 ( -0.000 16.330 0.000) 16.330 0.812 ( 0.000 -2.345 0.000) 2.345 1.045 ( -0.000 0.022 0.000) 0.022 1.109 ( -0.000 1.087 0.000) 1.087 1.171 ( 0.000 -7.072 0.000) 7.072 1.180 ( -0.000 2.383 0.000) 2.383 1.304 ( 0.000 -2.533 0.000) 2.533 1.471 ( 0.000 -2.295 0.000) 2.295 1.494 ( 0.000 -7.857 0.000) 7.857 1.535 ( -0.000 0.531 0.000) 0.531 1.556 ( -0.000 0.758 0.000) 0.758 1.748 ( -0.000 1.448 0.000) 1.448 1.856 ( 0.000 -0.458 0.000) 0.458 1.875 ( -0.000 2.272 0.000) 2.272 2.112 ( 0.000 -6.448 0.000) 6.448 2.478 ( -0.000 0.062 0.000) 0.062 2.529 ( 0.000 -0.099 0.000) 0.099 2.620 ( 0.000 -0.022 0.000) 0.022 2.797 ( -0.000 0.292 0.000) 0.292 2.797 ( -0.000 0.328 0.000) 0.328 2.850 ( 0.000 -0.413 0.000) 0.413 2.922 ( 0.000 -1.393 0.000) 1.393 3.191 ( -0.000 0.485 0.000) 0.485 3.473 ( 0.000 -1.055 0.000) 1.055 3.574 ( -0.000 0.709 0.000) 0.709 3.684 ( 0.000 -0.273 0.000) 0.273 3.857 ( 0.000 -2.336 0.000) 2.336 3.875 ( -0.000 0.900 0.000) 0.900 4.028 ( -0.000 0.122 0.000) 0.122 4.054 ( -0.000 0.147 0.000) 0.147 4.364 ( -0.000 0.161 0.000) 0.161 4.992 ( 0.000 -1.437 0.000) 1.437 5.111 ( -0.000 0.008 0.000) 0.008 5.148 ( -0.000 1.436 0.000) 1.436 ======================= Grid point 53 (35/129) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -8.399 0.000 0.000) 8.399 0.958 ( -1.168 0.000 0.000) 1.168 1.027 ( -3.044 0.000 0.000) 3.044 1.143 ( -3.945 0.000 0.000) 3.945 1.168 ( -3.788 0.000 0.000) 3.788 1.230 ( 1.600 -0.000 0.000) 1.600 1.366 ( -5.791 0.000 0.000) 5.791 1.399 ( -3.005 0.000 0.000) 3.005 1.566 ( -4.897 0.000 0.000) 4.897 1.577 ( 3.016 -0.000 0.000) 3.016 1.709 ( -0.528 0.000 0.000) 0.528 1.782 ( 1.881 -0.000 0.000) 1.881 1.796 ( -0.589 0.000 0.000) 0.589 2.012 ( -10.607 0.000 0.000) 10.607 2.053 ( -6.700 0.000 0.000) 6.700 2.086 ( -0.360 0.000 0.000) 0.360 2.130 ( -4.564 0.000 0.000) 4.564 2.492 ( 0.670 -0.000 0.000) 0.670 2.660 ( 3.356 -0.000 0.000) 3.356 2.683 ( -2.135 0.000 0.000) 2.135 2.852 ( 4.661 -0.000 0.000) 4.661 2.891 ( -0.625 0.000 0.000) 0.625 3.082 ( -3.211 0.000 0.000) 3.211 3.204 ( 3.502 -0.000 0.000) 3.502 3.220 ( 3.565 -0.000 0.000) 3.565 3.275 ( -1.378 0.000 0.000) 1.378 3.509 ( -0.938 0.000 0.000) 0.938 3.627 ( 3.442 -0.000 0.000) 3.442 3.786 ( -3.395 0.000 0.000) 3.395 3.803 ( -3.711 0.000 0.000) 3.711 4.208 ( 0.723 -0.000 0.000) 0.723 4.311 ( -2.122 0.000 0.000) 2.122 4.503 ( -2.653 0.000 0.000) 2.653 4.553 ( 6.550 -0.000 0.000) 6.550 4.974 ( 2.490 -0.000 0.000) 2.490 5.075 ( -1.601 0.000 0.000) 1.601 ======================= Grid point 55 (36/129) ======================= q-point: (-0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -5.128 0.043 0.000) 5.129 0.931 ( -3.485 2.718 0.000) 4.419 0.973 ( -8.884 -2.913 0.000) 9.349 0.981 ( -2.635 -2.637 0.000) 3.727 1.072 ( -7.629 -0.006 0.000) 7.629 1.247 ( -6.074 -0.010 0.000) 6.074 1.270 ( 1.529 -1.533 0.000) 2.166 1.417 ( 3.473 0.434 0.000) 3.500 1.476 ( -4.109 0.676 0.000) 4.164 1.630 ( 2.467 0.669 0.000) 2.556 1.668 ( -4.419 1.601 0.000) 4.700 1.725 ( -6.657 -0.562 0.000) 6.681 1.769 ( -13.617 -0.068 0.000) 13.618 1.813 ( 0.688 -0.783 0.000) 1.042 1.867 ( -10.487 0.587 0.000) 10.503 2.037 ( -5.653 0.820 0.000) 5.712 2.060 ( -2.455 0.397 0.000) 2.487 2.507 ( 0.960 0.259 0.000) 0.995 2.664 ( -0.013 0.044 0.000) 0.046 2.676 ( -1.880 -0.009 0.000) 1.880 2.889 ( 0.351 -0.042 0.000) 0.354 2.890 ( -1.130 0.247 0.000) 1.157 3.058 ( 0.621 0.013 0.000) 0.621 3.244 ( -2.637 -0.017 0.000) 2.637 3.319 ( 6.621 0.053 0.000) 6.622 3.334 ( 9.772 0.060 0.000) 9.772 3.470 ( -2.636 -0.101 0.000) 2.638 3.613 ( -6.436 -1.126 0.000) 6.534 3.733 ( -1.942 -0.111 0.000) 1.945 3.779 ( 2.045 -0.013 0.000) 2.045 4.221 ( 0.494 -0.025 0.000) 0.495 4.254 ( -3.900 -0.143 0.000) 3.903 4.442 ( -3.968 -0.653 0.000) 4.022 4.697 ( 8.606 0.145 0.000) 8.608 5.028 ( 2.696 0.741 0.000) 2.796 5.043 ( -1.319 -0.797 0.000) 1.541 ======================= Grid point 56 (37/129) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 0.167 6.127 0.000) 6.129 0.709 ( -13.244 2.490 0.000) 13.476 0.921 ( -6.506 -0.545 0.000) 6.529 0.927 ( -6.598 -5.717 0.000) 8.730 0.954 ( -0.848 -3.014 0.000) 3.131 1.146 ( -3.692 -0.196 0.000) 3.697 1.301 ( 0.061 -2.496 0.000) 2.497 1.407 ( -2.952 3.127 0.000) 4.300 1.465 ( -6.456 1.337 0.000) 6.593 1.494 ( -4.921 -1.070 0.000) 5.036 1.524 ( -7.261 0.521 0.000) 7.279 1.571 ( -9.961 -1.770 0.000) 10.117 1.691 ( 2.529 0.151 0.000) 2.534 1.709 ( -6.051 0.860 0.000) 6.112 1.833 ( 0.904 -0.261 0.000) 0.941 1.929 ( -4.209 0.683 0.000) 4.264 1.993 ( -3.878 0.864 0.000) 3.973 2.529 ( 1.620 0.618 0.000) 1.734 2.606 ( -4.771 0.073 0.000) 4.772 2.679 ( 1.551 0.030 0.000) 1.551 2.811 ( -6.484 0.917 0.000) 6.549 2.897 ( 0.248 -0.371 0.000) 0.447 3.098 ( 3.309 0.056 0.000) 3.309 3.148 ( -7.628 -0.057 0.000) 7.628 3.419 ( -13.493 -3.024 0.000) 13.828 3.440 ( -0.169 -0.334 0.000) 0.374 3.449 ( 6.429 0.194 0.000) 6.432 3.536 ( 8.845 -1.255 0.000) 8.933 3.719 ( 0.510 -0.177 0.000) 0.540 3.833 ( 2.809 0.104 0.000) 2.811 4.169 ( -5.025 -0.223 0.000) 5.030 4.212 ( -2.453 -0.719 0.000) 2.556 4.374 ( -2.766 -0.875 0.000) 2.901 4.869 ( 9.407 0.504 0.000) 9.420 5.007 ( -1.649 -0.350 0.000) 1.686 5.094 ( 3.292 0.275 0.000) 3.303 ======================= Grid point 57 (38/129) ======================= q-point: (-0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -11.649 3.565 0.000) 12.182 0.570 ( -0.269 11.753 0.000) 11.756 0.790 ( -6.762 -0.089 0.000) 6.762 0.818 ( -4.210 -1.810 0.000) 4.582 0.984 ( 2.155 -2.861 0.000) 3.581 1.118 ( 0.246 0.792 0.000) 0.829 1.231 ( -11.313 -1.727 0.000) 11.444 1.274 ( -3.586 1.771 0.000) 3.999 1.323 ( -4.193 -0.397 0.000) 4.211 1.415 ( -5.583 -4.920 0.000) 7.442 1.462 ( -1.548 -2.043 0.000) 2.563 1.526 ( 1.722 0.603 0.000) 1.824 1.607 ( -4.069 0.867 0.000) 4.161 1.737 ( 2.068 0.168 0.000) 2.075 1.849 ( 0.581 -0.009 0.000) 0.581 1.900 ( 0.642 1.365 0.000) 1.508 1.942 ( 0.900 -1.319 0.000) 1.597 2.518 ( -3.862 0.075 0.000) 3.863 2.553 ( 0.558 0.677 0.000) 0.878 2.669 ( -6.492 0.178 0.000) 6.494 2.725 ( 3.468 0.041 0.000) 3.468 2.902 ( 0.033 -0.867 0.000) 0.868 2.981 ( -9.190 -0.119 0.000) 9.191 3.101 ( -21.657 -6.165 0.000) 22.518 3.165 ( 2.862 0.217 0.000) 2.870 3.451 ( 0.697 -0.692 0.000) 0.982 3.547 ( 3.751 0.440 0.000) 3.777 3.659 ( 2.773 -0.487 0.000) 2.816 3.770 ( 4.466 -0.833 0.000) 4.543 3.873 ( 1.491 0.478 0.000) 1.566 4.077 ( -4.310 -0.119 0.000) 4.311 4.126 ( -6.058 -1.345 0.000) 6.205 4.359 ( 0.374 -0.042 0.000) 0.376 4.984 ( -0.961 -0.771 0.000) 1.232 5.032 ( 7.461 0.595 0.000) 7.485 5.145 ( 2.143 0.746 0.000) 2.269 ======================= Grid point 58 (39/129) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( -0.000 5.556 0.000) 5.556 0.487 ( -0.000 8.402 0.000) 8.402 0.707 ( -0.000 12.824 0.000) 12.824 0.788 ( 0.000 -2.335 0.000) 2.335 1.046 ( -0.000 0.019 0.000) 0.019 1.106 ( 0.000 -5.854 0.000) 5.854 1.121 ( -0.000 1.327 0.000) 1.327 1.208 ( -0.000 3.201 0.000) 3.201 1.277 ( 0.000 -2.828 0.000) 2.828 1.417 ( 0.000 -7.517 0.000) 7.517 1.449 ( 0.000 -1.955 0.000) 1.955 1.540 ( -0.000 0.457 0.000) 0.457 1.563 ( -0.000 0.558 0.000) 0.558 1.757 ( -0.000 0.412 0.000) 0.412 1.854 ( -0.000 0.017 0.000) 0.017 1.893 ( -0.000 1.395 0.000) 1.395 2.047 ( 0.000 -6.300 0.000) 6.300 2.479 ( -0.000 0.056 0.000) 0.056 2.528 ( 0.000 -0.081 0.000) 0.081 2.620 ( -0.000 0.103 0.000) 0.103 2.799 ( -0.000 0.251 0.000) 0.251 2.801 ( -0.000 0.282 0.000) 0.282 2.846 ( 0.000 -0.336 0.000) 0.336 2.908 ( 0.000 -1.241 0.000) 1.241 3.195 ( -0.000 0.451 0.000) 0.451 3.463 ( 0.000 -0.916 0.000) 0.916 3.581 ( -0.000 0.586 0.000) 0.586 3.681 ( 0.000 -0.333 0.000) 0.333 3.834 ( 0.000 -2.014 0.000) 2.014 3.884 ( -0.000 0.756 0.000) 0.756 4.030 ( -0.000 0.106 0.000) 0.106 4.056 ( -0.000 0.126 0.000) 0.126 4.365 ( -0.000 0.143 0.000) 0.143 4.980 ( 0.000 -1.071 0.000) 1.071 5.111 ( -0.000 0.008 0.000) 0.008 5.161 ( -0.000 1.086 0.000) 1.086 ======================= Grid point 67 (40/129) ======================= q-point: (-0.58 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 2.506 -0.000 0.000) 2.506 0.722 ( -13.442 0.000 0.000) 13.442 0.892 ( -7.018 0.000 0.000) 7.018 0.921 ( -7.584 0.000 0.000) 7.584 0.936 ( 0.331 -0.000 0.000) 0.331 1.145 ( -3.459 0.000 0.000) 3.459 1.288 ( 0.264 -0.000 0.000) 0.264 1.425 ( -1.854 0.000 0.000) 1.854 1.475 ( -14.815 0.000 0.000) 14.815 1.485 ( 3.158 -0.000 0.000) 3.158 1.523 ( -10.042 0.000 0.000) 10.042 1.564 ( -9.193 0.000 0.000) 9.193 1.692 ( 2.544 -0.000 0.000) 2.544 1.713 ( -6.040 0.000 0.000) 6.040 1.832 ( 1.004 -0.000 0.000) 1.004 1.933 ( -4.453 0.000 0.000) 4.453 1.997 ( -4.022 0.000 0.000) 4.022 2.532 ( 1.630 -0.000 0.000) 1.630 2.607 ( -4.772 0.000 0.000) 4.772 2.679 ( 1.552 -0.000 0.000) 1.552 2.816 ( -6.513 0.000 0.000) 6.513 2.895 ( 0.170 -0.000 0.000) 0.170 3.099 ( 3.329 -0.000 0.000) 3.329 3.148 ( -7.636 0.000 0.000) 7.636 3.403 ( -14.946 0.000 0.000) 14.946 3.438 ( -0.345 0.000 0.000) 0.345 3.450 ( 6.592 -0.000 0.000) 6.592 3.530 ( 9.701 -0.000 0.000) 9.701 3.718 ( 0.495 -0.000 0.000) 0.495 3.833 ( 2.874 -0.000 0.000) 2.874 4.167 ( -5.008 0.000 0.000) 5.008 4.208 ( -2.724 0.000 0.000) 2.724 4.370 ( -2.451 0.000 0.000) 2.451 4.871 ( 9.436 -0.000 0.000) 9.436 5.005 ( -1.737 0.000 0.000) 1.737 5.095 ( 3.394 -0.000 0.000) 3.394 ======================= Grid point 69 (41/129) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -11.335 1.382 0.000) 11.419 0.676 ( -4.323 8.933 0.000) 9.924 0.762 ( 0.694 -5.013 0.000) 5.061 0.805 ( -4.398 -0.670 0.000) 4.449 0.963 ( 2.477 -1.211 0.000) 2.758 1.124 ( 0.701 0.425 0.000) 0.820 1.220 ( -11.717 -0.536 0.000) 11.729 1.286 ( -0.713 0.437 0.000) 0.836 1.331 ( -6.698 1.940 0.000) 6.973 1.370 ( -6.995 -3.753 0.000) 7.938 1.451 ( -2.015 -0.470 0.000) 2.069 1.530 ( 1.623 0.252 0.000) 1.643 1.613 ( -4.314 0.312 0.000) 4.325 1.737 ( 1.958 -0.051 0.000) 1.959 1.849 ( 0.718 0.045 0.000) 0.719 1.909 ( 2.053 0.536 0.000) 2.122 1.931 ( -1.833 -0.740 0.000) 1.976 2.519 ( -3.878 0.029 0.000) 3.878 2.558 ( 0.238 0.236 0.000) 0.335 2.671 ( -6.955 0.066 0.000) 6.955 2.725 ( 3.470 0.015 0.000) 3.471 2.896 ( -0.057 -0.320 0.000) 0.325 2.980 ( -9.207 -0.043 0.000) 9.208 3.061 ( -20.293 -2.003 0.000) 20.392 3.166 ( 3.092 0.096 0.000) 3.093 3.446 ( 0.655 -0.254 0.000) 0.703 3.550 ( 3.774 0.158 0.000) 3.777 3.655 ( 2.955 -0.209 0.000) 2.963 3.764 ( 4.077 -0.312 0.000) 4.089 3.876 ( 1.587 0.178 0.000) 1.597 4.076 ( -4.209 -0.044 0.000) 4.210 4.118 ( -5.521 -0.385 0.000) 5.534 4.359 ( 0.540 -0.006 0.000) 0.540 4.979 ( -1.007 -0.265 0.000) 1.041 5.036 ( 7.237 0.176 0.000) 7.239 5.150 ( 2.217 0.258 0.000) 2.232 ======================= Grid point 70 (42/129) ======================= q-point: (-0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( -0.000 3.179 0.000) 3.179 0.553 ( -0.000 4.631 0.000) 4.631 0.769 ( 0.000 -1.462 0.000) 1.462 0.809 ( -0.000 7.369 0.000) 7.369 1.046 ( -0.000 0.011 0.000) 0.011 1.059 ( 0.000 -3.401 0.000) 3.401 1.134 ( -0.000 1.217 0.000) 1.217 1.244 ( -0.000 4.021 0.000) 4.021 1.251 ( 0.000 -2.259 0.000) 2.259 1.347 ( 0.000 -6.486 0.000) 6.486 1.434 ( 0.000 -1.089 0.000) 1.089 1.544 ( -0.000 0.332 0.000) 0.332 1.567 ( -0.000 0.288 0.000) 0.288 1.758 ( 0.000 -0.137 0.000) 0.137 1.856 ( -0.000 0.206 0.000) 0.206 1.903 ( -0.000 0.722 0.000) 0.722 1.993 ( 0.000 -4.132 0.000) 4.132 2.479 ( -0.000 0.033 0.000) 0.033 2.527 ( 0.000 -0.045 0.000) 0.045 2.621 ( -0.000 0.111 0.000) 0.111 2.801 ( -0.000 0.144 0.000) 0.144 2.803 ( -0.000 0.162 0.000) 0.162 2.843 ( 0.000 -0.179 0.000) 0.179 2.898 ( 0.000 -0.738 0.000) 0.738 3.199 ( -0.000 0.278 0.000) 0.278 3.455 ( 0.000 -0.531 0.000) 0.531 3.585 ( -0.000 0.328 0.000) 0.328 3.678 ( 0.000 -0.252 0.000) 0.252 3.818 ( 0.000 -1.145 0.000) 1.145 3.890 ( -0.000 0.426 0.000) 0.426 4.030 ( -0.000 0.061 0.000) 0.061 4.057 ( -0.000 0.073 0.000) 0.073 4.367 ( -0.000 0.084 0.000) 0.084 4.971 ( 0.000 -0.566 0.000) 0.566 5.111 ( -0.000 0.005 0.000) 0.005 5.169 ( -0.000 0.581 0.000) 0.581 ======================= Grid point 82 (43/129) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( -0.000 0.000 0.000) 0.000 0.577 ( -0.000 0.000 0.000) 0.000 0.761 ( -0.000 0.000 0.000) 0.000 0.847 ( -0.000 0.000 0.000) 0.000 1.041 ( -0.000 0.000 0.000) 0.000 1.046 ( -0.000 0.000 0.000) 0.000 1.141 ( -0.000 0.000 0.000) 0.000 1.238 ( 0.000 -0.000 0.000) 0.000 1.288 ( -0.000 0.000 0.000) 0.000 1.290 ( 0.000 -0.000 0.000) 0.000 1.428 ( -0.000 0.000 0.000) 0.000 1.546 ( -0.000 0.000 0.000) 0.000 1.568 ( -0.000 0.000 0.000) 0.000 1.757 ( -0.000 0.000 0.000) 0.000 1.857 ( -0.000 0.000 0.000) 0.000 1.907 ( -0.000 0.000 0.000) 0.000 1.971 ( -0.000 0.000 0.000) 0.000 2.479 ( -0.000 0.000 0.000) 0.000 2.527 ( -0.000 0.000 0.000) 0.000 2.622 ( -0.000 0.000 0.000) 0.000 2.802 ( -0.000 0.000 0.000) 0.000 2.804 ( -0.000 0.000 0.000) 0.000 2.842 ( -0.000 0.000 0.000) 0.000 2.894 ( -0.000 0.000 0.000) 0.000 3.201 ( -0.000 0.000 0.000) 0.000 3.453 ( -0.000 0.000 0.000) 0.000 3.587 ( -0.000 0.000 0.000) 0.000 3.677 ( -0.000 0.000 0.000) 0.000 3.813 ( -0.000 0.000 0.000) 0.000 3.892 ( -0.000 0.000 0.000) 0.000 4.031 ( -0.000 0.000 0.000) 0.000 4.057 ( -0.000 0.000 0.000) 0.000 4.367 ( -0.000 0.000 0.000) 0.000 4.969 ( -0.000 0.000 0.000) 0.000 5.111 ( -0.000 0.000 0.000) 0.000 5.172 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 151 (44/129) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 0.000 0.000 11.422) 11.422 0.348 ( 0.000 0.000 15.372) 15.372 0.619 ( 0.000 0.000 21.968) 21.968 0.754 ( 0.000 0.000 -3.893) 3.893 0.895 ( 0.000 0.000 -9.311) 9.311 1.189 ( 0.000 0.000 4.460) 4.460 1.213 ( 0.000 0.000 6.222) 6.222 1.272 ( 0.000 0.000 -5.172) 5.172 1.327 ( 0.000 0.000 -1.820) 1.820 1.518 ( 0.000 0.000 0.304) 0.304 1.535 ( 0.000 0.000 -0.340) 0.340 1.567 ( 0.000 0.000 2.742) 2.742 1.604 ( 0.000 0.000 -2.882) 2.882 1.678 ( 0.000 0.000 -2.354) 2.354 1.772 ( 0.000 0.000 -1.288) 1.288 1.897 ( 0.000 0.000 -3.747) 3.747 1.998 ( 0.000 0.000 2.394) 2.394 2.375 ( 0.000 0.000 -16.299) 16.299 2.484 ( 0.000 0.000 0.600) 0.600 2.521 ( 0.000 0.000 -0.784) 0.784 2.796 ( 0.000 0.000 0.327) 0.327 2.796 ( 0.000 0.000 0.328) 0.328 2.942 ( 0.000 0.000 4.326) 4.326 3.130 ( 0.000 0.000 -4.088) 4.088 3.528 ( 0.000 0.000 2.658) 2.658 3.562 ( 0.000 0.000 1.657) 1.657 3.693 ( 0.000 0.000 1.997) 1.997 3.816 ( 0.000 0.000 0.380) 0.380 3.821 ( 0.000 0.000 -3.116) 3.116 3.879 ( 0.000 0.000 -1.789) 1.789 4.029 ( 0.000 0.000 0.299) 0.299 4.047 ( 0.000 0.000 -0.351) 0.351 4.424 ( 0.000 0.000 5.643) 5.643 4.793 ( 0.000 0.000 -8.991) 8.991 5.112 ( 0.000 0.000 4.215) 4.215 5.236 ( 0.000 0.000 -1.607) 1.607 ======================= Grid point 152 (45/129) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 10.649 -0.196 8.590) 13.683 0.454 ( 9.357 -2.843 11.270) 14.921 0.753 ( 9.147 -0.979 2.468) 9.525 0.845 ( 11.562 -0.682 10.676) 15.751 0.935 ( 3.337 -0.517 -8.662) 9.297 1.209 ( 1.685 1.702 3.973) 4.639 1.233 ( 2.087 -1.677 4.864) 5.552 1.336 ( 6.930 0.713 -3.109) 7.629 1.379 ( 3.864 0.732 -2.336) 4.574 1.537 ( -0.925 1.543 2.162) 2.812 1.539 ( 1.764 0.800 0.374) 1.973 1.552 ( 1.358 -1.159 0.091) 1.788 1.611 ( 0.872 0.545 -2.587) 2.784 1.671 ( 0.004 0.801 -1.834) 2.001 1.778 ( 0.720 -1.373 -1.383) 2.077 1.885 ( -0.766 0.645 -2.582) 2.770 1.950 ( -2.878 -0.990 4.530) 5.457 2.349 ( -2.183 -0.306 -14.865) 15.027 2.524 ( 3.935 -0.017 0.677) 3.993 2.574 ( 4.697 -0.132 -2.163) 5.173 2.748 ( -2.574 -0.242 0.231) 2.595 2.795 ( 0.072 -0.229 -4.793) 4.799 3.044 ( 7.710 0.087 3.552) 8.490 3.180 ( 1.706 0.315 -1.615) 2.371 3.521 ( -0.554 0.027 2.846) 2.900 3.541 ( -2.253 0.026 1.725) 2.838 3.659 ( -3.680 2.431 1.814) 4.769 3.715 ( -4.100 1.416 1.956) 4.758 3.766 ( -3.832 -0.985 0.208) 3.962 3.828 ( -0.737 -0.168 -1.991) 2.129 4.095 ( 5.497 0.073 1.186) 5.624 4.245 ( 7.867 2.257 -6.862) 10.681 4.425 ( 0.915 0.136 4.200) 4.300 4.773 ( -2.446 -0.781 -8.654) 9.027 5.103 ( -0.902 -0.315 3.617) 3.741 5.174 ( -4.477 0.403 1.725) 4.815 ======================= Grid point 153 (46/129) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 13.419 2.760 6.337) 15.095 0.674 ( 11.186 -2.939 6.036) 13.046 0.916 ( 8.977 0.646 -5.077) 10.333 0.997 ( 2.661 -0.379 -6.214) 6.770 1.139 ( 14.501 -1.664 15.117) 21.014 1.236 ( 2.590 2.081 2.907) 4.415 1.301 ( 3.632 -3.029 1.084) 4.852 1.413 ( 1.775 2.324 -0.659) 2.998 1.469 ( 2.661 2.061 -2.496) 4.190 1.537 ( 2.346 1.637 3.484) 4.508 1.571 ( 2.806 1.569 0.597) 3.270 1.598 ( 2.448 -1.500 -0.850) 2.994 1.632 ( 2.999 -0.319 -2.508) 3.923 1.703 ( 3.876 0.919 -1.257) 4.177 1.837 ( 4.608 -1.069 -0.609) 4.769 1.879 ( 0.504 -0.774 0.186) 0.942 1.922 ( -0.428 -1.791 3.066) 3.577 2.317 ( -1.121 -0.676 -13.948) 14.009 2.615 ( 5.037 -0.069 0.967) 5.129 2.658 ( 2.653 -0.450 -1.091) 2.903 2.745 ( 2.807 -0.571 -1.320) 3.154 2.802 ( 0.429 -0.454 -5.783) 5.816 3.163 ( -2.441 0.178 2.480) 3.484 3.172 ( 4.931 0.159 1.018) 5.037 3.464 ( -5.659 -0.333 2.413) 6.161 3.509 ( -3.328 0.080 1.385) 3.606 3.544 ( -4.418 0.539 3.592) 5.720 3.691 ( 1.908 2.549 -0.855) 3.297 3.734 ( -0.283 -0.214 0.923) 0.989 3.808 ( -1.587 -0.001 -1.970) 2.530 4.202 ( 5.440 0.275 1.744) 5.720 4.286 ( -0.539 0.933 1.131) 1.562 4.466 ( 2.956 1.592 -1.408) 3.640 4.706 ( -5.044 -0.995 -7.190) 8.839 5.088 ( -0.778 0.285 2.306) 2.450 5.096 ( -3.327 0.064 2.122) 3.947 ======================= Grid point 154 (47/129) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 12.212 4.170 4.380) 13.628 0.872 ( 8.027 -0.649 2.381) 8.398 1.043 ( 2.631 -0.214 -2.943) 3.953 1.084 ( 8.842 2.002 -2.895) 9.517 1.266 ( 3.418 1.643 5.768) 6.903 1.328 ( 2.902 -1.500 5.058) 6.021 1.357 ( 0.368 -2.002 -0.888) 2.221 1.444 ( 1.884 7.151 1.302) 7.509 1.458 ( 0.787 3.017 -1.265) 3.365 1.541 ( -1.891 -0.057 0.583) 1.979 1.606 ( 1.210 -0.854 2.164) 2.622 1.684 ( 8.662 -2.849 1.933) 9.321 1.752 ( 3.176 -3.553 -0.491) 4.791 1.834 ( 11.041 0.625 -0.395) 11.066 1.865 ( -0.409 -0.457 2.310) 2.390 1.939 ( 3.982 -2.343 0.894) 4.706 1.992 ( 5.474 -1.051 -1.072) 5.676 2.317 ( 0.639 -0.746 -12.883) 12.920 2.688 ( 1.619 -0.235 1.682) 2.346 2.693 ( 2.199 -0.123 1.472) 2.649 2.817 ( 2.121 -0.380 -3.598) 4.194 2.818 ( 1.803 -0.448 -3.880) 4.302 3.107 ( -2.709 0.017 2.763) 3.870 3.212 ( -1.193 0.125 -2.377) 2.662 3.358 ( -4.962 -0.195 3.213) 5.915 3.367 ( -6.191 -0.091 2.361) 6.626 3.555 ( 1.628 0.396 5.111) 5.379 3.717 ( 0.515 2.334 -1.590) 2.871 3.749 ( 1.394 -0.027 0.042) 1.395 3.773 ( -0.614 0.048 -0.512) 0.801 4.264 ( -1.028 0.165 3.367) 3.524 4.289 ( 3.772 0.383 1.671) 4.143 4.502 ( 1.698 1.799 -2.845) 3.770 4.602 ( -6.043 -0.843 -5.336) 8.106 5.034 ( -2.684 0.154 2.414) 3.613 5.085 ( 0.196 0.562 0.296) 0.665 ======================= Grid point 155 (48/129) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 2.549 0.494 0.156) 2.601 0.987 ( 5.570 3.723 1.106) 6.791 1.105 ( 3.644 0.576 1.386) 3.941 1.206 ( 4.238 4.057 0.280) 5.873 1.308 ( -1.045 3.307 0.346) 3.485 1.346 ( 3.604 2.370 -0.412) 4.333 1.355 ( 2.168 1.593 6.120) 6.685 1.459 ( 2.760 1.286 0.724) 3.130 1.498 ( -0.148 -2.494 0.515) 2.550 1.530 ( 2.788 -0.052 -0.228) 2.798 1.615 ( 0.823 -1.293 1.761) 2.335 1.740 ( -1.823 -3.610 -0.645) 4.096 1.819 ( -2.499 0.202 2.517) 3.552 1.952 ( 9.703 -4.424 3.399) 11.192 1.998 ( 2.537 -2.354 -2.526) 4.285 2.060 ( 8.480 0.685 0.131) 8.509 2.084 ( 4.306 -0.864 -0.200) 4.397 2.338 ( 1.017 -0.129 -11.542) 11.588 2.682 ( -3.297 0.172 1.855) 3.787 2.729 ( 2.544 0.087 2.756) 3.752 2.809 ( -3.573 -0.134 -2.497) 4.361 2.857 ( 2.604 -0.117 -2.228) 3.429 3.081 ( 0.273 0.021 0.371) 0.461 3.158 ( -2.028 0.113 -2.800) 3.459 3.297 ( -1.318 0.014 4.877) 5.052 3.324 ( 0.293 -0.072 2.804) 2.820 3.565 ( -0.595 0.294 3.549) 3.611 3.652 ( -4.994 1.058 -0.999) 5.202 3.789 ( 3.026 0.011 0.488) 3.065 3.813 ( 3.197 0.384 -0.485) 3.257 4.245 ( -1.021 0.061 3.169) 3.330 4.341 ( 1.896 0.431 1.497) 2.454 4.489 ( -4.362 -0.036 -3.587) 5.648 4.524 ( -0.135 0.944 -3.731) 3.851 4.992 ( -1.750 0.110 2.666) 3.191 5.087 ( 0.344 0.679 -1.006) 1.262 ======================= Grid point 156 (49/129) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.221 -0.317 0.718) 0.816 1.032 ( 1.054 -0.435 -1.320) 1.745 1.103 ( -2.369 5.234 4.107) 7.062 1.222 ( 0.974 2.421 1.150) 2.851 1.302 ( 1.732 4.026 0.326) 4.395 1.368 ( 2.297 2.045 0.290) 3.089 1.466 ( 3.161 -0.551 4.223) 5.304 1.486 ( 3.858 -0.704 0.373) 3.940 1.527 ( -0.063 -0.048 0.789) 0.793 1.565 ( 2.204 -2.948 1.646) 4.032 1.677 ( 3.035 1.399 0.102) 3.344 1.706 ( -3.125 -2.826 -0.258) 4.221 1.769 ( -1.705 -1.181 0.410) 2.114 2.013 ( -1.115 -0.868 -1.465) 2.036 2.063 ( 1.159 -2.713 0.507) 2.993 2.176 ( 4.392 -0.772 -0.494) 4.487 2.190 ( 4.390 0.247 1.041) 4.519 2.352 ( 0.579 0.333 -10.426) 10.448 2.603 ( -3.855 0.185 1.682) 4.210 2.706 ( -3.885 -0.188 -2.130) 4.435 2.802 ( 2.802 0.168 3.594) 4.560 2.902 ( 1.771 0.022 -0.277) 1.793 3.105 ( 1.564 0.160 -1.605) 2.246 3.150 ( 0.515 0.236 -2.567) 2.628 3.308 ( 2.295 0.151 5.995) 6.421 3.348 ( 1.957 0.000 2.473) 3.153 3.531 ( -2.578 0.071 2.041) 3.289 3.545 ( -5.493 0.280 -0.323) 5.510 3.846 ( 2.587 -0.062 0.364) 2.614 3.869 ( 2.514 0.170 -0.486) 2.566 4.224 ( -1.013 0.084 2.681) 2.867 4.361 ( 0.567 0.318 1.505) 1.640 4.414 ( -3.025 -0.155 -3.088) 4.326 4.522 ( 0.071 0.732 -3.763) 3.834 4.967 ( -0.854 0.071 2.903) 3.027 5.090 ( 0.179 0.441 -1.782) 1.845 ======================= Grid point 157 (50/129) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -0.000 0.000 1.941) 1.941 1.039 ( 0.000 -0.000 -1.107) 1.107 1.055 ( 0.000 -0.000 3.353) 3.353 1.218 ( 0.000 -0.000 -2.365) 2.365 1.316 ( 0.000 -0.000 3.866) 3.866 1.384 ( 0.000 -0.000 1.094) 1.094 1.482 ( 0.000 -0.000 2.110) 2.110 1.517 ( 0.000 0.000 0.286) 0.286 1.578 ( 0.000 -0.000 2.728) 2.728 1.607 ( 0.000 -0.000 4.815) 4.815 1.639 ( 0.000 -0.000 -5.546) 5.546 1.696 ( 0.000 -0.000 1.979) 1.979 1.778 ( 0.000 -0.000 -1.136) 1.136 1.997 ( 0.000 -0.000 -0.339) 0.339 2.076 ( 0.000 -0.000 -0.170) 0.170 2.218 ( 0.000 -0.000 -2.467) 2.467 2.228 ( 0.000 -0.000 1.560) 1.560 2.358 ( 0.000 -0.000 -9.378) 9.378 2.563 ( 0.000 -0.000 1.635) 1.635 2.668 ( 0.000 -0.000 -2.225) 2.225 2.833 ( 0.000 -0.000 3.787) 3.787 2.919 ( 0.000 -0.000 0.510) 0.510 3.121 ( 0.000 -0.000 -1.878) 1.878 3.157 ( 0.000 -0.000 -2.403) 2.403 3.349 ( 0.000 -0.000 6.920) 6.920 3.377 ( 0.000 -0.000 2.424) 2.424 3.474 ( 0.000 -0.000 -1.148) 1.148 3.495 ( 0.000 -0.000 1.443) 1.443 3.873 ( 0.000 -0.000 0.262) 0.262 3.894 ( 0.000 -0.000 -0.500) 0.500 4.213 ( 0.000 -0.000 2.525) 2.525 4.365 ( 0.000 -0.000 2.015) 2.015 4.384 ( 0.000 -0.000 -3.356) 3.356 4.520 ( 0.000 -0.000 -3.839) 3.839 4.959 ( 0.000 -0.000 2.986) 2.986 5.090 ( 0.000 -0.000 -2.040) 2.040 ======================= Grid point 165 (51/129) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 14.023 -0.000 5.927) 15.224 0.655 ( 11.630 -0.000 6.084) 13.125 0.919 ( 9.338 -0.000 -4.608) 10.413 0.995 ( 2.783 -0.000 -6.635) 7.195 1.130 ( 14.800 -0.000 15.183) 21.203 1.254 ( 1.950 -0.000 2.490) 3.162 1.279 ( 3.748 -0.000 1.166) 3.925 1.425 ( 2.348 -0.000 -0.113) 2.351 1.479 ( 3.823 -0.000 -2.480) 4.557 1.548 ( 1.075 -0.000 3.842) 3.989 1.582 ( 3.730 -0.000 -0.366) 3.748 1.585 ( 1.160 -0.000 -0.004) 1.160 1.630 ( 3.088 -0.000 -2.764) 4.144 1.708 ( 3.268 -0.000 -1.274) 3.508 1.832 ( 5.158 -0.000 -0.840) 5.226 1.874 ( 0.136 -0.000 -0.289) 0.320 1.913 ( -0.592 0.000 3.725) 3.772 2.313 ( -1.118 0.000 -14.035) 14.080 2.614 ( 5.042 -0.000 0.949) 5.130 2.656 ( 2.667 -0.000 -1.149) 2.904 2.742 ( 2.826 -0.000 -1.381) 3.145 2.799 ( 0.462 -0.000 -5.973) 5.991 3.164 ( -2.621 0.000 2.516) 3.633 3.173 ( 5.030 -0.000 1.046) 5.137 3.462 ( -5.620 0.000 2.389) 6.107 3.509 ( -3.332 0.000 1.307) 3.579 3.547 ( -4.748 0.000 3.569) 5.940 3.705 ( 1.793 -0.000 -1.326) 2.230 3.732 ( -0.288 0.000 1.165) 1.200 3.808 ( -1.513 0.000 -2.034) 2.535 4.203 ( 5.461 -0.000 1.783) 5.745 4.290 ( -1.043 0.000 1.282) 1.653 4.475 ( 3.004 -0.000 -2.371) 3.827 4.701 ( -4.939 0.000 -6.899) 8.484 5.089 ( -0.348 0.000 2.104) 2.133 5.097 ( -3.681 0.000 2.448) 4.421 ======================= Grid point 166 (52/129) ======================= q-point: ( 0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 10.122 1.457 2.830) 10.611 0.869 ( 11.189 0.069 3.610) 11.757 1.041 ( 2.426 -0.097 -3.036) 3.887 1.098 ( 9.316 0.763 -1.878) 9.534 1.284 ( 2.930 1.945 3.692) 5.099 1.307 ( 3.754 -2.152 6.113) 7.490 1.338 ( 1.444 -1.269 -1.259) 2.298 1.476 ( -1.320 0.683 -1.933) 2.438 1.515 ( 2.645 5.804 2.117) 6.720 1.550 ( -0.305 1.242 2.033) 2.401 1.591 ( -1.104 -2.380 0.796) 2.742 1.658 ( 10.846 -1.718 3.587) 11.553 1.722 ( -0.113 -1.991 -0.320) 2.019 1.836 ( 11.114 -0.035 -1.953) 11.285 1.862 ( -1.391 -0.083 3.166) 3.459 1.924 ( 4.967 -0.742 0.924) 5.106 1.985 ( 5.950 -0.374 -1.030) 6.050 2.312 ( 0.817 -0.264 -13.030) 13.058 2.687 ( 1.581 -0.097 1.589) 2.244 2.692 ( 2.439 -0.037 1.469) 2.848 2.814 ( 2.786 -0.139 -3.304) 4.324 2.815 ( 1.445 -0.162 -4.369) 4.605 3.108 ( -2.757 0.006 2.770) 3.908 3.213 ( -1.220 0.046 -2.377) 2.672 3.356 ( -4.862 -0.071 3.191) 5.816 3.366 ( -6.221 -0.031 2.345) 6.648 3.558 ( 1.599 0.147 5.223) 5.464 3.735 ( 0.042 1.338 -1.809) 2.251 3.746 ( 1.163 -0.520 -0.014) 1.274 3.773 ( -0.352 0.021 -0.465) 0.584 4.265 ( -1.202 0.059 3.445) 3.649 4.292 ( 3.811 0.136 1.711) 4.179 4.516 ( 1.533 0.771 -3.534) 3.929 4.595 ( -5.949 -0.409 -5.108) 7.852 5.036 ( -2.723 0.071 2.632) 3.788 5.089 ( 0.260 0.200 0.325) 0.462 ======================= Grid point 167 (53/129) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 2.655 0.408 0.176) 2.692 1.012 ( 3.025 1.329 -0.486) 3.340 1.117 ( 6.076 1.709 3.132) 7.046 1.237 ( 4.882 2.027 0.581) 5.318 1.330 ( 0.555 0.968 -0.098) 1.120 1.360 ( 3.992 1.181 7.575) 8.643 1.367 ( 1.728 0.299 -1.794) 2.508 1.462 ( -0.771 -1.545 -0.860) 1.929 1.501 ( 1.507 3.907 1.584) 4.477 1.541 ( 0.042 1.875 0.262) 1.894 1.600 ( 2.446 -1.779 1.665) 3.453 1.698 ( -2.819 -4.360 0.855) 5.262 1.819 ( -2.906 -0.055 2.379) 3.755 1.915 ( 10.873 -2.795 4.110) 11.955 1.979 ( 3.461 -1.295 -2.993) 4.755 2.066 ( 6.830 0.495 -0.225) 6.851 2.077 ( 5.506 -0.589 -0.191) 5.540 2.337 ( 1.377 -0.048 -11.609) 11.691 2.683 ( -3.237 0.099 1.931) 3.771 2.729 ( 2.734 0.048 2.845) 3.946 2.808 ( -3.576 -0.086 -2.423) 4.321 2.856 ( 2.708 -0.071 -2.176) 3.475 3.082 ( 0.339 0.016 0.348) 0.486 3.159 ( -1.988 0.065 -2.833) 3.462 3.297 ( -1.250 0.006 4.857) 5.015 3.323 ( 0.332 -0.042 2.787) 2.807 3.568 ( -0.702 0.173 3.685) 3.756 3.660 ( -5.444 0.610 -1.041) 5.576 3.789 ( 3.023 -0.004 0.568) 3.076 3.816 ( 3.091 0.224 -0.557) 3.149 4.245 ( -1.007 0.034 3.182) 3.338 4.344 ( 1.848 0.243 1.581) 2.444 4.488 ( -4.877 -0.050 -3.734) 6.142 4.532 ( 0.246 0.571 -3.922) 3.971 4.993 ( -1.765 0.085 2.949) 3.438 5.093 ( 0.265 0.382 -0.966) 1.072 ======================= Grid point 168 (54/129) ======================= q-point: ( 0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -0.268 0.180 0.295) 0.438 1.027 ( 0.054 -0.516 -1.405) 1.498 1.157 ( -1.734 5.141 4.528) 7.067 1.244 ( -0.114 2.056 1.857) 2.772 1.330 ( 0.053 1.659 -0.100) 1.663 1.387 ( 1.207 1.759 0.848) 2.296 1.460 ( 1.965 -0.641 2.712) 3.410 1.478 ( 4.953 -0.920 1.034) 5.142 1.520 ( -1.081 -1.071 1.285) 1.992 1.551 ( 3.445 -0.315 1.528) 3.782 1.674 ( -1.117 -2.921 0.989) 3.280 1.691 ( 3.927 1.169 0.009) 4.097 1.759 ( -2.450 -0.903 0.314) 2.629 2.006 ( -0.473 -0.557 -1.143) 1.356 2.036 ( 1.742 -2.357 -0.631) 2.998 2.172 ( 5.338 -0.143 0.582) 5.371 2.191 ( 4.138 -0.006 0.386) 4.156 2.354 ( 0.363 0.140 -10.431) 10.439 2.604 ( -3.927 0.139 1.777) 4.312 2.704 ( -4.008 -0.150 -1.899) 4.438 2.804 ( 2.849 0.127 3.727) 4.693 2.902 ( 1.789 0.011 -0.129) 1.793 3.106 ( 1.559 0.119 -1.643) 2.269 3.152 ( 0.499 0.172 -2.656) 2.708 3.309 ( 2.339 0.107 5.979) 6.421 3.348 ( 1.977 -0.004 2.466) 3.161 3.532 ( -2.664 0.055 2.124) 3.408 3.548 ( -5.799 0.207 -0.324) 5.812 3.846 ( 2.576 -0.041 0.439) 2.613 3.870 ( 2.417 0.126 -0.504) 2.472 4.225 ( -1.028 0.062 2.689) 2.879 4.363 ( 0.461 0.214 1.683) 1.758 4.413 ( -2.952 -0.096 -3.201) 4.355 4.529 ( -0.247 0.529 -3.960) 4.003 4.968 ( -0.886 0.063 3.102) 3.227 5.094 ( -0.007 0.319 -1.745) 1.773 ======================= Grid point 169 (55/129) ======================= q-point: ( 0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 1.136 -0.289 1.402) 1.827 1.034 ( 0.059 -1.293 -1.486) 1.971 1.073 ( -2.925 3.596 4.163) 6.230 1.225 ( -1.252 1.186 -1.669) 2.400 1.300 ( -3.395 -3.051 3.542) 5.778 1.384 ( -0.979 0.000 0.644) 1.172 1.480 ( 0.159 -0.601 1.432) 1.561 1.509 ( 0.204 -1.111 1.061) 1.550 1.584 ( 1.951 0.709 3.555) 4.116 1.607 ( 1.218 -0.139 3.408) 3.622 1.641 ( -0.798 0.516 -5.171) 5.258 1.696 ( 0.318 0.350 2.241) 2.290 1.781 ( 0.863 0.253 -1.017) 1.358 2.000 ( 0.725 0.715 -0.321) 1.068 2.070 ( 1.332 -1.111 -0.494) 1.803 2.220 ( 0.448 0.183 -1.290) 1.378 2.232 ( -0.093 0.917 0.780) 1.208 2.354 ( -0.335 -0.646 -9.561) 9.589 2.563 ( -0.106 -0.022 1.634) 1.638 2.668 ( 0.245 0.015 -2.237) 2.251 2.833 ( -0.163 -0.018 3.784) 3.787 2.919 ( -0.024 0.004 0.506) 0.506 3.121 ( -0.130 -0.009 -1.878) 1.882 3.157 ( -0.181 0.007 -2.399) 2.405 3.349 ( -0.233 0.009 6.918) 6.922 3.377 ( -0.027 -0.006 2.423) 2.424 3.474 ( 0.044 -0.002 -1.149) 1.150 3.495 ( 0.013 0.003 1.444) 1.444 3.873 ( 0.063 0.004 0.261) 0.268 3.894 ( -0.076 0.003 -0.500) 0.506 4.213 ( -0.058 0.002 2.525) 2.526 4.365 ( -0.276 -0.077 1.905) 1.927 4.384 ( 0.157 0.073 -3.246) 3.250 4.520 ( -0.389 0.003 -3.839) 3.859 4.959 ( -0.039 0.000 2.986) 2.986 5.090 ( -0.240 0.000 -2.040) 2.054 ======================= Grid point 170 (56/129) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -1.323 1.116 1.274) 2.149 1.032 ( -2.522 -0.813 0.910) 2.801 1.060 ( 2.859 -2.909 1.826) 4.469 1.198 ( -2.221 -2.388 0.645) 3.324 1.255 ( -2.244 -4.980 0.389) 5.477 1.347 ( -3.505 -2.034 -0.765) 4.124 1.470 ( -4.605 0.225 5.609) 7.261 1.492 ( -1.527 0.380 -0.434) 1.632 1.526 ( -1.125 -0.058 1.027) 1.524 1.603 ( -0.577 4.235 0.226) 4.280 1.666 ( -2.154 -0.591 0.857) 2.392 1.724 ( 3.785 0.816 0.098) 3.873 1.781 ( 0.937 0.871 -0.558) 1.396 2.024 ( 1.726 1.505 -0.991) 2.495 2.086 ( -0.218 1.788 0.657) 1.917 2.185 ( -4.512 0.074 0.809) 4.585 2.189 ( -3.819 1.094 -0.445) 3.998 2.347 ( -0.596 -0.600 -10.503) 10.537 2.601 ( 3.785 -0.180 1.580) 4.106 2.708 ( 3.710 0.168 -2.378) 4.409 2.801 ( -2.718 -0.160 3.430) 4.379 2.902 ( -1.760 -0.032 -0.457) 1.819 3.103 ( -1.559 -0.158 -1.552) 2.206 3.148 ( -0.538 -0.238 -2.464) 2.533 3.306 ( -2.254 -0.158 6.011) 6.422 3.348 ( -1.932 -0.007 2.477) 3.141 3.531 ( 2.481 -0.065 1.946) 3.153 3.542 ( 5.142 -0.279 -0.319) 5.160 3.847 ( -2.601 0.069 0.277) 2.617 3.867 ( -2.627 -0.168 -0.463) 2.673 4.223 ( 0.994 -0.084 2.671) 2.851 4.357 ( -0.674 -0.343 1.312) 1.514 4.416 ( 3.102 0.178 -2.971) 4.299 4.515 ( -0.456 -0.743 -3.533) 3.639 4.966 ( 0.834 -0.054 2.672) 2.800 5.085 ( -0.401 -0.449 -1.823) 1.920 ======================= Grid point 171 (57/129) ======================= q-point: (-0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -7.142 -4.964 2.626) 9.086 0.958 ( -3.114 -0.130 0.408) 3.143 1.105 ( -1.143 0.362 -0.279) 1.231 1.160 ( -3.483 -4.957 0.797) 6.111 1.271 ( -0.219 -3.921 -0.397) 3.947 1.307 ( 0.161 -4.583 -3.289) 5.643 1.346 ( -6.171 -0.653 8.878) 10.831 1.456 ( -3.672 0.503 1.378) 3.954 1.518 ( 1.324 1.150 -0.143) 1.759 1.545 ( -4.608 2.751 -0.705) 5.412 1.629 ( 0.273 1.869 1.669) 2.520 1.767 ( 0.784 1.872 -1.308) 2.415 1.815 ( 1.928 -0.611 2.173) 2.969 1.997 ( -8.527 4.211 2.264) 9.776 2.024 ( -1.522 2.890 -1.757) 3.709 2.053 ( -9.245 -0.851 0.687) 9.310 2.094 ( -4.153 1.153 -0.286) 4.319 2.339 ( -0.471 0.237 -11.409) 11.421 2.680 ( 3.368 -0.201 1.746) 3.799 2.728 ( -2.284 -0.108 2.628) 3.483 2.811 ( 3.564 0.131 -2.584) 4.405 2.858 ( -2.456 0.124 -2.294) 3.363 3.081 ( -0.187 -0.016 0.406) 0.447 3.157 ( 2.087 -0.131 -2.763) 3.465 3.297 ( 1.416 -0.023 4.905) 5.106 3.325 ( -0.234 0.084 2.823) 2.834 3.562 ( 0.452 -0.328 3.367) 3.413 3.640 ( 4.371 -1.228 -0.933) 4.635 3.789 ( -3.072 -0.035 0.389) 3.097 3.809 ( -3.327 -0.438 -0.391) 3.378 4.244 ( 1.038 -0.073 3.147) 3.315 4.336 ( -1.963 -0.514 1.386) 2.457 4.489 ( 2.934 -0.147 -3.247) 4.378 4.514 ( 1.386 -0.907 -3.620) 3.981 4.991 ( 1.754 -0.063 2.271) 2.871 5.080 ( -0.466 -0.818 -1.049) 1.410 ======================= Grid point 172 (58/129) ======================= q-point: (-0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -11.634 -4.672 4.886) 13.456 0.881 ( -6.337 1.120 1.988) 6.735 1.038 ( -5.676 -1.836 -3.489) 6.911 1.068 ( -5.759 -0.596 -2.939) 6.493 1.251 ( -3.695 -1.263 7.549) 8.500 1.312 ( -0.779 -5.393 4.528) 7.085 1.365 ( 1.685 -2.139 -0.954) 2.885 1.397 ( -2.057 -0.624 0.310) 2.172 1.437 ( -4.022 -0.202 0.152) 4.030 1.551 ( 2.078 1.576 -0.929) 2.769 1.615 ( -2.483 1.147 2.117) 3.459 1.707 ( -6.773 1.605 0.108) 6.961 1.785 ( -5.975 2.871 -0.024) 6.629 1.825 ( -11.925 -1.039 0.657) 11.989 1.869 ( -0.385 0.308 2.029) 2.088 1.968 ( -3.646 3.415 0.880) 5.072 2.005 ( -4.510 1.483 -1.195) 4.896 2.326 ( -0.365 1.073 -12.594) 12.645 2.691 ( -1.896 0.198 1.723) 2.569 2.695 ( -1.569 0.270 1.580) 2.243 2.822 ( -1.460 0.518 -3.676) 3.989 2.824 ( -1.908 0.633 -3.486) 4.024 3.107 ( 2.628 -0.022 2.753) 3.806 3.211 ( 1.148 -0.167 -2.378) 2.646 3.360 ( 5.136 0.268 3.249) 6.083 3.368 ( 6.148 0.139 2.380) 6.594 3.550 ( -1.674 -0.523 4.927) 5.230 3.689 ( -1.384 -3.037 -1.341) 3.597 3.747 ( -1.604 -0.261 0.287) 1.651 3.772 ( 0.851 -0.074 -0.576) 1.030 4.262 ( 0.727 -0.234 3.222) 3.311 4.284 ( -3.725 -0.552 1.598) 4.091 4.483 ( -1.980 -2.068 -1.868) 3.419 4.611 ( 6.286 0.844 -5.543) 8.423 5.033 ( 2.626 -0.107 2.030) 3.321 5.078 ( -0.081 -0.816 0.265) 0.862 ======================= Grid point 173 (59/129) ======================= q-point: (-0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -11.602 -1.643 6.677) 13.487 0.707 ( -9.978 3.658 6.086) 12.246 0.904 ( -8.069 -1.668 -5.689) 10.013 1.002 ( -2.473 0.563 -4.983) 5.591 1.156 ( -12.687 1.034 14.586) 19.359 1.220 ( -3.840 -1.201 3.753) 5.502 1.328 ( -3.788 2.018 1.156) 4.445 1.386 ( -1.178 -2.624 -1.602) 3.292 1.442 ( -0.311 -2.861 -2.865) 4.061 1.519 ( -4.202 -1.863 3.116) 5.554 1.557 ( -4.506 -0.951 1.313) 4.789 1.607 ( -2.547 0.309 -1.987) 3.245 1.638 ( -3.132 0.989 -1.784) 3.738 1.691 ( -4.660 -1.448 -1.353) 5.064 1.852 ( -3.279 1.744 0.160) 3.718 1.888 ( -1.623 1.002 0.742) 2.046 1.945 ( -0.054 2.461 1.953) 3.142 2.326 ( 1.108 1.141 -13.703) 13.795 2.616 ( -5.028 0.137 1.022) 5.132 2.665 ( -2.588 0.779 -0.949) 2.865 2.753 ( -2.769 1.025 -1.170) 3.176 2.808 ( -0.339 0.776 -5.265) 5.332 3.160 ( 2.052 -0.289 2.380) 3.156 3.170 ( -4.761 -0.276 0.937) 4.860 3.469 ( 5.761 0.573 2.483) 6.299 3.507 ( 3.335 -0.160 1.579) 3.693 3.536 ( 3.214 -1.038 3.724) 5.027 3.657 ( -2.040 -4.201 -0.104) 4.671 3.735 ( 0.370 -0.000 0.858) 0.934 3.808 ( 1.775 0.063 -1.855) 2.568 4.198 ( -5.385 -0.476 1.640) 5.649 4.272 ( -0.823 -1.699 0.810) 2.054 4.448 ( -2.503 -1.867 0.652) 3.190 4.718 ( 5.228 1.304 -7.705) 9.402 5.083 ( 1.503 -0.528 2.632) 3.077 5.096 ( 2.835 0.013 1.485) 3.200 ======================= Grid point 174 (60/129) ======================= q-point: (-0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -7.177 3.275 8.815) 11.829 0.499 ( -8.668 5.703 10.340) 14.648 0.767 ( -7.240 1.418 -2.790) 7.887 0.861 ( -12.546 2.501 14.736) 19.514 0.945 ( -3.187 1.414 -7.762) 8.509 1.190 ( -1.118 -1.933 4.388) 4.923 1.251 ( -3.046 1.758 4.169) 5.455 1.323 ( -6.466 -1.857 -1.633) 6.922 1.365 ( -4.024 -1.924 -2.283) 5.011 1.517 ( 0.947 -2.247 0.715) 2.541 1.528 ( -0.787 -1.568 1.050) 2.045 1.562 ( -2.201 0.936 -0.395) 2.424 1.592 ( -1.576 -3.181 -1.371) 3.806 1.668 ( 0.625 0.632 -2.849) 2.984 1.799 ( -0.488 2.403 -1.685) 2.976 1.876 ( -0.012 -1.131 -1.319) 1.737 1.965 ( 2.803 1.714 3.314) 4.667 2.354 ( 2.093 0.785 -14.649) 14.818 2.524 ( -3.967 0.052 0.689) 4.027 2.577 ( -4.909 0.375 -2.171) 5.380 2.752 ( 2.428 0.660 0.398) 2.547 2.799 ( -0.175 0.621 -4.465) 4.511 3.042 ( -7.594 -0.205 3.455) 8.345 3.174 ( -2.233 -0.950 -1.887) 3.074 3.520 ( 0.562 -0.112 3.124) 3.176 3.537 ( 1.134 -1.296 2.504) 3.040 3.613 ( 2.499 -5.721 4.782) 7.864 3.702 ( 3.146 -0.919 2.099) 3.892 3.775 ( 4.579 0.448 -0.663) 4.649 3.831 ( 0.876 0.456 -1.986) 2.218 4.094 ( -5.386 -0.194 1.121) 5.505 4.209 ( -8.576 -4.436 -4.230) 10.542 4.424 ( -0.227 -0.022 4.999) 5.004 4.785 ( 2.531 1.429 -9.475) 9.911 5.108 ( 1.307 0.771 3.199) 3.541 5.167 ( 4.023 -0.840 1.799) 4.487 ======================= Grid point 175 (61/129) ======================= q-point: (-0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( -0.000 7.759 9.179) 12.019 0.373 ( -0.000 4.814 14.214) 15.008 0.635 ( -0.000 3.240 20.198) 20.456 0.757 ( -0.000 0.613 -2.320) 2.399 0.900 ( -0.000 1.017 -9.074) 9.131 1.187 ( 0.000 -0.376 4.332) 4.348 1.211 ( 0.000 -0.524 4.939) 4.967 1.270 ( 0.000 -0.471 -3.046) 3.083 1.321 ( 0.000 -1.020 -1.789) 2.059 1.513 ( 0.000 -0.937 0.391) 1.016 1.536 ( -0.000 0.238 -0.467) 0.524 1.556 ( 0.000 -2.012 2.235) 3.007 1.596 ( 0.000 -1.908 -2.243) 2.944 1.676 ( -0.000 0.087 -2.946) 2.948 1.788 ( -0.000 2.619 -1.721) 3.134 1.886 ( 0.000 -1.810 -2.531) 3.112 2.006 ( -0.000 1.254 0.889) 1.537 2.378 ( -0.000 0.451 -16.098) 16.104 2.484 ( -0.000 0.003 0.589) 0.589 2.521 ( 0.000 -0.055 -0.783) 0.785 2.796 ( -0.000 0.121 0.323) 0.345 2.797 ( -0.000 0.164 0.322) 0.361 2.943 ( -0.000 0.142 4.335) 4.337 3.122 ( 0.000 -1.550 -3.850) 4.151 3.528 ( 0.000 -0.063 2.853) 2.854 3.557 ( 0.000 -1.340 2.569) 2.897 3.675 ( 0.000 -4.329 3.797) 5.759 3.765 ( 0.000 -6.314 3.997) 7.473 3.831 ( -0.000 0.574 -2.609) 2.672 3.873 ( 0.000 -1.051 -1.594) 1.909 4.030 ( -0.000 0.065 0.301) 0.308 4.048 ( -0.000 0.075 -0.351) 0.359 4.426 ( -0.000 0.278 5.719) 5.726 4.801 ( -0.000 1.372 -9.769) 9.864 5.117 ( -0.000 1.027 3.699) 3.839 5.227 ( 0.000 -1.650 -0.714) 1.798 ======================= Grid point 178 (62/129) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 2.674 -0.000 0.194) 2.681 1.018 ( 2.236 -0.000 -0.915) 2.416 1.128 ( 6.777 -0.000 3.660) 7.702 1.247 ( 4.984 -0.000 0.975) 5.078 1.333 ( 1.871 -0.000 -0.083) 1.872 1.364 ( 1.597 -0.000 3.437) 3.790 1.370 ( 4.167 -0.000 1.977) 4.612 1.452 ( -0.623 0.000 -0.836) 1.042 1.536 ( -1.410 0.000 0.956) 1.704 1.549 ( -1.222 0.000 0.298) 1.258 1.587 ( 4.643 -0.000 1.481) 4.873 1.670 ( -3.079 0.000 2.064) 3.707 1.819 ( -2.989 0.000 2.188) 3.704 1.901 ( 11.260 -0.000 4.443) 12.105 1.973 ( 3.809 -0.000 -3.165) 4.952 2.070 ( 3.512 -0.000 -0.350) 3.530 2.073 ( 8.681 -0.000 -0.198) 8.683 2.337 ( 1.499 -0.000 -11.629) 11.725 2.684 ( -3.214 0.000 1.959) 3.763 2.730 ( 2.803 -0.000 2.878) 4.017 2.808 ( -3.577 0.000 -2.395) 4.304 2.856 ( 2.746 -0.000 -2.157) 3.492 3.082 ( 0.363 -0.000 0.339) 0.497 3.160 ( -1.974 0.000 -2.847) 3.464 3.297 ( -1.226 0.000 4.850) 5.003 3.323 ( 0.345 -0.000 2.781) 2.802 3.568 ( -0.741 0.000 3.735) 3.808 3.663 ( -5.608 0.000 -1.056) 5.707 3.789 ( 3.029 -0.000 0.598) 3.088 3.817 ( 3.049 -0.000 -0.585) 3.105 4.245 ( -1.002 0.000 3.187) 3.341 4.345 ( 1.830 -0.000 1.612) 2.439 4.488 ( -5.004 0.000 -3.776) 6.269 4.535 ( 0.324 -0.000 -4.005) 4.018 4.993 ( -1.774 0.000 3.052) 3.530 5.095 ( 0.237 -0.000 -0.950) 0.979 ======================= Grid point 179 (63/129) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -0.274 0.166 0.005) 0.320 1.023 ( -0.707 -0.240 -1.156) 1.376 1.196 ( -0.058 2.327 4.856) 5.385 1.260 ( -1.665 0.934 2.175) 2.894 1.337 ( -1.681 0.093 -0.541) 1.768 1.400 ( 0.995 0.715 1.331) 1.809 1.457 ( 1.394 0.240 1.103) 1.794 1.467 ( 3.873 -1.087 1.572) 4.319 1.516 ( 0.803 0.220 2.293) 2.439 1.545 ( 1.255 -0.913 0.725) 1.713 1.657 ( 2.024 -0.554 2.066) 2.945 1.698 ( 4.768 0.367 0.353) 4.795 1.752 ( -3.277 -0.494 -0.152) 3.318 2.002 ( 0.555 -0.211 1.111) 1.260 2.019 ( 1.426 -0.926 -3.336) 3.744 2.171 ( 6.216 0.050 1.622) 6.424 2.191 ( 3.743 -0.072 -0.393) 3.764 2.355 ( 0.176 0.035 -10.440) 10.441 2.605 ( -3.972 0.052 1.835) 4.376 2.703 ( -4.067 -0.058 -1.760) 4.432 2.805 ( 2.867 0.048 3.800) 4.761 2.902 ( 1.802 0.003 -0.047) 1.802 3.107 ( 1.553 0.044 -1.663) 2.276 3.154 ( 0.493 0.063 -2.708) 2.753 3.310 ( 2.368 0.038 5.970) 6.422 3.348 ( 1.989 -0.002 2.461) 3.164 3.532 ( -2.715 0.021 2.172) 3.477 3.549 ( -5.977 0.076 -0.324) 5.986 3.846 ( 2.570 -0.014 0.482) 2.615 3.871 ( 2.362 0.047 -0.515) 2.418 4.225 ( -1.036 0.023 2.692) 2.885 4.365 ( 0.391 0.073 1.787) 1.831 4.412 ( -2.903 -0.031 -3.269) 4.372 4.532 ( -0.425 0.192 -4.073) 4.099 4.968 ( -0.910 0.025 3.217) 3.343 5.096 ( -0.112 0.116 -1.722) 1.729 ======================= Grid point 180 (64/129) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 1.214 0.564 0.372) 1.389 1.018 ( 0.016 -1.829 -0.981) 2.075 1.119 ( -4.393 5.252 4.698) 8.304 1.231 ( -1.664 -1.174 1.478) 2.516 1.266 ( -5.953 -2.444 1.081) 6.525 1.383 ( -2.069 -0.165 -0.559) 2.149 1.471 ( 0.530 -0.892 0.034) 1.038 1.501 ( 0.841 -0.478 2.617) 2.790 1.589 ( 2.443 0.362 4.983) 5.562 1.602 ( 2.401 -0.755 1.886) 3.145 1.648 ( -1.492 0.700 -5.189) 5.444 1.707 ( 1.408 1.724 2.301) 3.202 1.777 ( 0.509 -0.921 -0.339) 1.105 2.012 ( 1.690 1.766 -0.438) 2.483 2.055 ( 2.058 -1.936 -1.023) 3.005 2.221 ( -0.009 0.057 -0.187) 0.196 2.243 ( 0.899 1.124 0.581) 1.552 2.347 ( -0.782 -0.774 -10.116) 10.176 2.562 ( -0.184 -0.022 1.632) 1.642 2.668 ( 0.424 0.015 -2.262) 2.302 2.833 ( -0.283 -0.018 3.777) 3.788 2.919 ( -0.042 0.004 0.497) 0.499 3.121 ( -0.224 -0.009 -1.877) 1.891 3.157 ( -0.314 0.007 -2.390) 2.411 3.349 ( -0.403 0.009 6.914) 6.926 3.377 ( -0.046 -0.006 2.422) 2.422 3.474 ( 0.075 -0.002 -1.151) 1.154 3.495 ( 0.023 0.003 1.446) 1.446 3.873 ( 0.109 0.004 0.259) 0.281 3.894 ( -0.132 0.003 -0.501) 0.518 4.213 ( -0.100 0.002 2.525) 2.527 4.364 ( -0.449 -0.071 1.724) 1.783 4.385 ( 0.244 0.068 -3.062) 3.072 4.520 ( -0.674 0.003 -3.839) 3.898 4.959 ( -0.068 0.000 2.986) 2.987 5.090 ( -0.415 0.000 -2.040) 2.082 ======================= Grid point 181 (65/129) ======================= q-point: (-0.58 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -1.741 1.437 1.632) 2.785 1.016 ( -4.091 -1.511 4.439) 6.223 1.047 ( 2.358 -0.467 -1.208) 2.690 1.172 ( -4.141 -2.985 1.466) 5.311 1.212 ( -1.067 -3.031 -0.916) 3.342 1.328 ( -4.299 -1.739 -2.200) 5.133 1.472 ( -5.491 0.104 6.771) 8.718 1.494 ( 0.355 0.020 -1.097) 1.153 1.527 ( -1.499 0.158 0.811) 1.712 1.636 ( -0.397 1.603 -1.291) 2.096 1.674 ( -1.034 2.822 2.085) 3.658 1.727 ( 3.855 0.012 0.740) 3.926 1.780 ( 0.427 -1.117 -1.035) 1.581 2.042 ( 1.948 1.941 -1.044) 2.941 2.097 ( 0.923 0.459 0.592) 1.189 2.181 ( -4.690 -0.442 1.453) 4.930 2.207 ( -3.725 1.878 -0.723) 4.234 2.340 ( -0.273 -0.750 -10.802) 10.832 2.599 ( 3.735 -0.131 1.498) 4.026 2.709 ( 3.525 0.110 -2.573) 4.365 2.799 ( -2.618 -0.111 3.276) 4.195 2.901 ( -1.759 -0.030 -0.619) 1.865 3.102 ( -1.548 -0.114 -1.500) 2.158 3.146 ( -0.563 -0.175 -2.375) 2.447 3.305 ( -2.227 -0.120 6.025) 6.424 3.348 ( -1.910 -0.009 2.477) 3.128 3.530 ( 2.396 -0.043 1.866) 3.037 3.540 ( 4.842 -0.204 -0.316) 4.856 3.848 ( -2.613 0.057 0.201) 2.622 3.865 ( -2.729 -0.124 -0.441) 2.767 4.222 ( 0.975 -0.061 2.660) 2.834 4.354 ( -0.758 -0.264 1.157) 1.409 4.417 ( 3.170 0.142 -2.886) 4.289 4.508 ( -0.807 -0.552 -3.332) 3.472 4.966 ( 0.832 -0.028 2.470) 2.606 5.081 ( -0.602 -0.334 -1.855) 1.979 ======================= Grid point 182 (66/129) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -8.498 -4.474 3.796) 10.327 0.961 ( -2.775 0.812 0.654) 2.965 1.092 ( -0.725 -4.179 1.009) 4.360 1.128 ( -2.503 -0.164 -0.820) 2.639 1.234 ( -0.819 -3.330 -1.710) 3.832 1.265 ( -0.236 -3.669 -3.724) 5.233 1.340 ( -6.854 -0.443 8.986) 11.310 1.465 ( -3.407 1.155 1.824) 4.033 1.523 ( 0.009 -0.125 -0.863) 0.872 1.573 ( -3.487 2.434 -0.421) 4.273 1.654 ( 0.575 3.042 1.041) 3.266 1.779 ( 0.255 0.614 -1.312) 1.471 1.806 ( 1.714 -1.075 1.759) 2.681 2.032 ( -7.600 2.704 0.676) 8.095 2.042 ( -9.419 -0.472 0.465) 9.443 2.054 ( -1.441 2.146 -0.085) 2.587 2.107 ( -4.288 1.426 -0.295) 4.529 2.342 ( 0.127 0.298 -11.216) 11.220 2.678 ( 3.425 -0.176 1.631) 3.798 2.727 ( -2.019 -0.101 2.492) 3.209 2.812 ( 3.546 0.091 -2.654) 4.431 2.859 ( -2.302 0.098 -2.354) 3.294 3.081 ( -0.106 -0.006 0.443) 0.456 3.156 ( 2.151 -0.114 -2.735) 3.481 3.297 ( 1.521 -0.027 4.935) 5.164 3.325 ( -0.168 0.073 2.840) 2.846 3.559 ( 0.314 -0.274 3.187) 3.214 3.628 ( 3.730 -1.072 -0.856) 3.974 3.788 ( -3.164 -0.046 0.298) 3.178 3.805 ( -3.433 -0.378 -0.303) 3.467 4.243 ( 1.053 -0.066 3.121) 3.295 4.331 ( -2.030 -0.458 1.279) 2.443 4.485 ( 0.352 -0.482 -2.656) 2.722 4.507 ( 3.800 -0.435 -3.771) 5.371 4.991 ( 1.795 0.010 1.867) 2.589 5.072 ( -0.613 -0.748 -1.075) 1.446 ======================= Grid point 183 (67/129) ======================= q-point: (-0.42 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -10.018 -3.638 4.768) 11.676 0.894 ( -4.736 1.426 1.678) 5.223 1.012 ( -7.787 -2.716 -4.596) 9.441 1.066 ( -3.753 -0.400 -1.109) 3.934 1.238 ( -4.206 -2.810 11.405) 12.477 1.251 ( -0.574 -4.297 0.542) 4.369 1.322 ( 1.682 -4.951 -1.135) 5.351 1.411 ( -0.876 1.993 0.364) 2.207 1.448 ( -4.609 1.502 0.649) 4.891 1.568 ( 1.482 1.727 -1.979) 3.016 1.631 ( -2.873 1.950 1.420) 3.751 1.717 ( -6.171 0.517 -0.904) 6.258 1.803 ( -7.041 0.191 1.442) 7.190 1.818 ( -12.414 0.224 0.056) 12.416 1.871 ( -1.608 0.268 2.076) 2.639 2.003 ( -4.330 3.284 0.988) 5.524 2.020 ( -3.286 1.496 -1.413) 3.877 2.337 ( -0.098 1.128 -12.212) 12.264 2.692 ( -2.079 0.089 1.619) 2.637 2.698 ( -0.975 0.354 1.826) 2.099 2.827 ( -0.979 0.514 -3.527) 3.696 2.831 ( -1.696 0.669 -3.313) 3.782 3.107 ( 2.535 -0.023 2.745) 3.737 3.209 ( 1.101 -0.162 -2.380) 2.628 3.363 ( 5.334 0.270 3.288) 6.272 3.369 ( 6.125 0.163 2.390) 6.577 3.545 ( -1.720 -0.496 4.730) 5.057 3.658 ( -2.602 -3.140 -0.865) 4.169 3.744 ( -1.640 -0.335 0.434) 1.729 3.772 ( 0.990 -0.097 -0.639) 1.182 4.259 ( 0.391 -0.242 3.045) 3.079 4.279 ( -3.717 -0.593 1.500) 4.052 4.463 ( -2.168 -1.795 -0.901) 2.955 4.618 ( 6.554 0.670 -5.663) 8.688 5.033 ( 2.583 0.051 1.562) 3.019 5.069 ( 0.047 -0.918 0.274) 0.959 ======================= Grid point 184 (68/129) ======================= q-point: (-0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -8.408 0.786 6.078) 10.405 0.746 ( -8.661 4.244 6.041) 11.381 0.884 ( -6.946 -2.331 -5.896) 9.405 1.006 ( -2.430 0.332 -2.759) 3.691 1.151 ( -9.665 -2.113 12.868) 16.232 1.208 ( -3.915 -1.379 4.518) 6.135 1.342 ( -3.804 0.828 0.873) 3.990 1.358 ( -1.040 -2.969 -1.317) 3.411 1.429 ( -0.133 0.695 -3.370) 3.443 1.501 ( -5.654 -1.723 2.642) 6.474 1.551 ( -6.720 -0.379 1.446) 6.884 1.606 ( -3.680 -0.488 -1.575) 4.032 1.648 ( -2.482 0.584 -2.046) 3.269 1.679 ( -4.849 -0.675 -1.666) 5.171 1.868 ( -1.189 1.252 1.766) 2.470 1.900 ( -3.663 1.616 0.349) 4.019 1.967 ( -0.826 1.861 1.153) 2.340 2.339 ( 1.056 1.289 -13.351) 13.454 2.617 ( -5.017 0.175 1.104) 5.140 2.673 ( -2.450 0.908 -0.781) 2.727 2.765 ( -2.753 1.263 -1.016) 3.194 2.816 ( -0.215 0.879 -4.560) 4.649 3.157 ( 1.734 -0.304 2.242) 2.851 3.167 ( -4.739 -0.319 0.817) 4.820 3.475 ( 5.874 0.661 2.596) 6.456 3.505 ( 3.300 -0.381 1.749) 3.754 3.524 ( 0.412 -1.415 4.211) 4.461 3.611 ( -0.949 -4.680 0.725) 4.830 3.734 ( 0.464 -0.134 0.940) 1.057 3.809 ( 2.016 0.123 -1.785) 2.696 4.193 ( -5.311 -0.550 1.507) 5.548 4.254 ( -2.413 -1.932 0.580) 3.145 4.432 ( -1.573 -1.295 2.527) 3.246 4.730 ( 5.335 1.126 -8.061) 9.732 5.078 ( 1.869 -0.564 2.792) 3.407 5.096 ( 2.828 0.088 0.959) 2.988 ======================= Grid point 185 (69/129) ======================= q-point: (-0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -3.005 6.937 7.197) 10.438 0.561 ( -7.342 6.533 9.894) 13.946 0.776 ( -5.143 0.365 -5.801) 7.761 0.891 ( -12.253 3.058 15.788) 20.217 0.962 ( -3.120 2.163 -5.426) 6.622 1.172 ( -1.099 -1.724 4.598) 5.032 1.265 ( -4.209 0.873 2.738) 5.096 1.303 ( -5.350 -1.859 0.822) 5.723 1.342 ( -4.155 -2.488 -1.968) 5.228 1.493 ( 0.783 -2.622 0.378) 2.762 1.508 ( -1.016 -2.365 0.230) 2.584 1.554 ( -1.364 -3.119 -0.356) 3.423 1.574 ( -3.014 0.763 -0.734) 3.194 1.679 ( 1.387 1.187 -3.928) 4.331 1.823 ( -0.645 2.473 -1.723) 3.082 1.864 ( -0.837 -1.137 -0.631) 1.546 1.980 ( 2.419 1.087 2.799) 3.856 2.363 ( 1.918 0.984 -14.247) 14.409 2.525 ( -4.027 0.085 0.716) 4.091 2.581 ( -5.295 0.534 -2.173) 5.748 2.760 ( 2.171 0.902 0.676) 2.446 2.807 ( -0.355 0.834 -3.893) 3.997 3.040 ( -7.376 -0.200 3.311) 8.088 3.161 ( -3.318 -1.560 -2.225) 4.289 3.494 ( -2.648 -6.921 8.278) 11.110 3.520 ( 0.660 -0.202 3.654) 3.718 3.578 ( 3.541 -0.951 3.764) 5.255 3.694 ( 3.368 -0.783 1.713) 3.859 3.775 ( 4.339 -0.319 -0.810) 4.426 3.836 ( 1.079 0.610 -2.008) 2.360 4.091 ( -5.188 -0.253 1.018) 5.293 4.167 ( -8.139 -3.612 -1.884) 9.101 4.425 ( 0.377 0.221 5.584) 5.601 4.798 ( 2.427 1.127 -9.877) 10.233 5.117 ( 1.955 0.859 2.797) 3.519 5.159 ( 3.465 -0.685 1.707) 3.923 ======================= Grid point 186 (70/129) ======================= q-point: (-0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( -0.000 10.531 6.273) 12.258 0.437 ( -0.000 7.529 11.866) 14.053 0.677 ( -0.000 4.628 13.328) 14.109 0.768 ( -0.000 1.783 3.874) 4.264 0.915 ( -0.000 1.857 -8.409) 8.612 1.181 ( 0.000 -0.720 3.945) 4.011 1.201 ( 0.000 -1.636 2.117) 2.675 1.265 ( 0.000 -0.288 2.110) 2.130 1.307 ( 0.000 -1.869 -1.724) 2.543 1.500 ( 0.000 -1.635 0.636) 1.754 1.527 ( 0.000 -4.050 0.853) 4.139 1.539 ( -0.000 0.339 -0.792) 0.861 1.570 ( 0.000 -2.692 -1.132) 2.920 1.685 ( -0.000 1.564 -3.723) 4.038 1.814 ( -0.000 2.465 -2.526) 3.529 1.867 ( 0.000 -1.891 -1.542) 2.440 2.017 ( -0.000 0.750 -0.431) 0.865 2.384 ( -0.000 0.666 -15.523) 15.538 2.484 ( -0.000 0.007 0.560) 0.560 2.520 ( 0.000 -0.092 -0.783) 0.788 2.798 ( -0.000 0.230 0.310) 0.386 2.799 ( -0.000 0.260 0.305) 0.400 2.945 ( -0.000 0.317 4.381) 4.393 3.100 ( 0.000 -2.821 -2.811) 3.982 3.513 ( 0.000 -6.838 9.708) 11.874 3.530 ( 0.000 -0.752 3.988) 4.058 3.624 ( 0.000 -3.222 5.745) 6.587 3.729 ( 0.000 -1.543 3.529) 3.852 3.835 ( -0.000 0.234 -2.870) 2.879 3.861 ( 0.000 -1.193 -1.282) 1.751 4.031 ( -0.000 0.113 0.306) 0.326 4.049 ( -0.000 0.129 -0.351) 0.374 4.429 ( -0.000 0.475 5.919) 5.938 4.815 ( -0.000 1.165 -10.362) 10.427 5.130 ( -0.000 1.491 2.735) 3.115 5.209 ( 0.000 -1.725 0.556) 1.813 ======================= Grid point 191 (71/129) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 1.760 -0.000 -0.612) 1.863 1.005 ( -0.684 0.000 -0.218) 0.718 1.159 ( -4.701 0.000 5.840) 7.497 1.206 ( -3.671 0.000 2.788) 4.610 1.260 ( -5.026 0.000 -0.680) 5.071 1.382 ( -2.615 0.000 -1.380) 2.957 1.466 ( 0.901 -0.000 -0.369) 0.974 1.499 ( 1.018 -0.000 3.204) 3.362 1.593 ( 1.442 -0.000 8.100) 8.228 1.596 ( 3.979 -0.000 -0.959) 4.093 1.652 ( -1.894 0.000 -5.293) 5.622 1.720 ( 2.528 -0.000 1.762) 3.082 1.770 ( -0.323 0.000 0.383) 0.501 2.032 ( 3.288 -0.000 1.337) 3.549 2.035 ( 1.129 -0.000 -3.137) 3.334 2.221 ( -0.207 0.000 0.050) 0.213 2.250 ( 1.442 -0.000 0.933) 1.717 2.342 ( -1.076 0.000 -10.560) 10.615 2.562 ( -0.213 0.000 1.630) 1.644 2.668 ( 0.490 -0.000 -2.275) 2.327 2.833 ( -0.327 0.000 3.774) 3.788 2.919 ( -0.049 0.000 0.493) 0.495 3.121 ( -0.259 0.000 -1.877) 1.895 3.157 ( -0.363 0.000 -2.386) 2.414 3.349 ( -0.465 0.000 6.912) 6.928 3.377 ( -0.054 0.000 2.421) 2.421 3.474 ( 0.087 -0.000 -1.152) 1.155 3.495 ( 0.026 -0.000 1.447) 1.448 3.874 ( 0.126 -0.000 0.258) 0.287 3.894 ( -0.153 0.000 -0.501) 0.523 4.213 ( -0.116 0.000 2.524) 2.527 4.364 ( -0.505 0.000 1.648) 1.724 4.385 ( 0.267 -0.000 -2.985) 2.997 4.521 ( -0.779 0.000 -3.840) 3.918 4.959 ( -0.079 0.000 2.986) 2.987 5.090 ( -0.479 0.000 -2.040) 2.095 ======================= Grid point 192 (72/129) ======================= q-point: (-0.67 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -1.096 -0.567 2.784) 3.045 1.022 ( -7.014 1.468 4.116) 8.264 1.042 ( 1.944 -0.542 -0.987) 2.246 1.143 ( -2.958 -2.005 1.658) 3.940 1.196 ( -1.466 -0.561 -1.717) 2.326 1.315 ( -4.594 -0.739 -3.338) 5.727 1.472 ( -6.053 0.034 7.552) 9.679 1.493 ( 1.519 -0.044 -1.578) 2.191 1.528 ( -1.693 0.097 0.601) 1.799 1.642 ( -0.503 0.112 -0.598) 0.789 1.708 ( 0.940 2.531 1.377) 3.030 1.730 ( 2.154 1.160 0.618) 2.524 1.760 ( 0.692 -2.714 -0.593) 2.863 2.059 ( 1.420 1.082 -1.768) 2.512 2.097 ( 2.160 -0.174 0.943) 2.363 2.178 ( -4.768 -0.188 1.423) 4.979 2.222 ( -4.056 0.874 -0.107) 4.151 2.334 ( 0.203 -0.396 -11.271) 11.280 2.598 ( 3.711 -0.048 1.452) 3.985 2.710 ( 3.402 0.037 -2.677) 4.329 2.799 ( -2.547 -0.039 3.181) 4.075 2.901 ( -1.761 -0.012 -0.717) 1.901 3.101 ( -1.538 -0.041 -1.467) 2.126 3.145 ( -0.579 -0.064 -2.325) 2.397 3.304 ( -2.215 -0.045 6.032) 6.426 3.348 ( -1.897 -0.004 2.476) 3.119 3.530 ( 2.346 -0.014 1.822) 2.970 3.538 ( 4.671 -0.075 -0.316) 4.683 3.848 ( -2.619 0.022 0.157) 2.624 3.865 ( -2.790 -0.046 -0.428) 2.823 4.222 ( 0.964 -0.022 2.653) 2.823 4.352 ( -0.804 -0.099 1.074) 1.345 4.418 ( 3.213 0.055 -2.843) 4.291 4.504 ( -1.019 -0.204 -3.214) 3.378 4.966 ( 0.838 -0.008 2.353) 2.497 5.079 ( -0.722 -0.124 -1.873) 2.011 ======================= Grid point 193 (73/129) ======================= q-point: (-0.58 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -9.001 -2.612 4.464) 10.381 0.975 ( -2.539 2.058 1.232) 3.493 1.045 ( -2.052 -4.656 1.597) 5.333 1.135 ( -1.505 0.940 -1.737) 2.483 1.206 ( 0.359 -2.227 -2.564) 3.415 1.237 ( -1.523 -1.844 -4.394) 5.002 1.337 ( -7.092 -0.213 9.070) 11.516 1.477 ( -3.271 1.081 2.671) 4.359 1.518 ( -0.454 -0.636 -1.749) 1.916 1.591 ( -2.580 1.234 -0.152) 2.864 1.685 ( -0.063 2.856 0.303) 2.873 1.780 ( -0.438 -0.502 -1.742) 1.865 1.796 ( 2.582 -0.736 2.207) 3.475 2.034 ( -10.563 -0.592 1.369) 10.668 2.056 ( -5.665 1.763 -0.451) 5.950 2.069 ( -2.667 0.702 -0.333) 2.778 2.121 ( -3.789 1.206 -0.095) 3.978 2.345 ( 0.581 0.217 -11.030) 11.047 2.677 ( 3.460 -0.102 1.543) 3.790 2.726 ( -1.821 -0.063 2.386) 3.002 2.813 ( 3.525 0.043 -2.692) 4.436 2.860 ( -2.183 0.052 -2.394) 3.240 3.081 ( -0.048 -0.000 0.472) 0.475 3.155 ( 2.201 -0.066 -2.721) 3.500 3.296 ( 1.602 -0.019 4.958) 5.211 3.326 ( -0.116 0.043 2.849) 2.852 3.557 ( 0.216 -0.153 3.059) 3.070 3.620 ( 3.244 -0.624 -0.792) 3.397 3.788 ( -3.262 -0.031 0.236) 3.271 3.802 ( -3.491 -0.220 -0.242) 3.506 4.243 ( 1.063 -0.039 3.099) 3.276 4.327 ( -2.081 -0.270 1.203) 2.419 4.480 ( -1.328 -0.434 -2.202) 2.608 4.505 ( 5.364 -0.096 -3.910) 6.639 4.991 ( 1.856 0.038 1.561) 2.425 5.066 ( -0.746 -0.454 -1.080) 1.389 ======================= Grid point 194 (74/129) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -7.972 -2.020 4.170) 9.221 0.908 ( -3.692 1.384 0.853) 4.034 0.990 ( -7.095 -1.520 -3.593) 8.096 1.052 ( -3.998 -2.448 0.302) 4.698 1.196 ( -3.804 -2.975 7.182) 8.654 1.238 ( -1.884 -0.522 3.923) 4.383 1.277 ( 0.993 -3.725 -1.095) 4.008 1.429 ( -0.231 1.524 0.747) 1.713 1.459 ( -4.048 0.715 0.102) 4.112 1.584 ( 0.910 1.375 -2.794) 3.245 1.651 ( -3.252 2.048 0.704) 3.907 1.718 ( -6.130 -0.182 -1.113) 6.233 1.797 ( -11.263 -0.649 1.955) 11.449 1.822 ( -6.830 0.163 0.377) 6.842 1.875 ( -4.291 0.404 1.718) 4.639 2.030 ( -5.205 2.032 0.621) 5.622 2.034 ( -2.364 1.325 -1.137) 2.939 2.348 ( 0.095 0.855 -11.846) 11.877 2.693 ( -2.036 0.033 1.532) 2.548 2.701 ( -0.661 0.274 2.007) 2.131 2.831 ( -0.676 0.373 -3.313) 3.401 2.837 ( -1.347 0.521 -3.294) 3.597 3.107 ( 2.456 -0.018 2.742) 3.681 3.208 ( 1.064 -0.116 -2.384) 2.613 3.365 ( 5.505 0.199 3.316) 6.430 3.371 ( 6.145 0.142 2.382) 6.592 3.541 ( -1.742 -0.337 4.576) 4.908 3.630 ( -3.837 -2.417 -0.331) 4.547 3.741 ( -1.611 -0.261 0.501) 1.707 3.771 ( 1.078 -0.086 -0.693) 1.284 4.257 ( 0.135 -0.176 2.891) 2.899 4.273 ( -3.775 -0.467 1.397) 4.052 4.448 ( -2.198 -1.183 -0.147) 2.501 4.624 ( 6.758 0.425 -5.720) 8.864 5.034 ( 2.618 0.230 1.092) 2.846 5.060 ( 0.100 -0.831 0.366) 0.914 ======================= Grid point 195 (75/129) ======================= q-point: (-0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -4.669 2.821 4.286) 6.937 0.790 ( -7.554 4.466 5.916) 10.584 0.860 ( -5.951 -2.268 -5.864) 8.657 1.006 ( -2.245 -0.403 0.330) 2.304 1.114 ( -7.633 -4.940 10.972) 14.250 1.198 ( -2.664 -0.419 5.014) 5.694 1.308 ( -0.912 -4.725 -1.666) 5.092 1.372 ( -3.487 2.999 0.824) 4.673 1.446 ( -1.747 2.086 -3.089) 4.116 1.486 ( -6.697 -1.186 1.759) 7.025 1.546 ( -8.076 -0.968 0.785) 8.171 1.600 ( -6.573 -0.521 0.611) 6.621 1.648 ( -0.024 -0.181 -3.378) 3.382 1.680 ( -5.304 0.672 -1.713) 5.614 1.876 ( 0.010 0.461 3.055) 3.089 1.919 ( -4.699 2.028 0.278) 5.125 1.980 ( -1.861 0.756 0.435) 2.056 2.351 ( 0.978 1.107 -12.979) 13.062 2.619 ( -5.003 0.157 1.182) 5.143 2.682 ( -2.262 0.797 -0.631) 2.480 2.777 ( -2.779 1.194 -0.942) 3.168 2.825 ( -0.089 0.745 -3.853) 3.926 3.155 ( 1.632 -0.240 2.091) 2.664 3.164 ( -4.932 -0.270 0.691) 4.988 3.481 ( 5.862 0.578 2.772) 6.510 3.496 ( -0.545 -1.741 2.640) 3.209 3.512 ( -1.164 -0.709 4.489) 4.691 3.570 ( 2.946 -3.410 1.126) 4.645 3.732 ( 0.538 -0.158 1.043) 1.184 3.810 ( 2.251 0.131 -1.777) 2.871 4.187 ( -5.238 -0.476 1.384) 5.439 4.236 ( -3.544 -1.553 0.503) 3.902 4.422 ( -0.658 -0.690 3.726) 3.846 4.740 ( 5.348 0.776 -8.226) 9.842 5.073 ( 2.020 -0.436 2.859) 3.528 5.097 ( 3.071 0.110 0.590) 3.129 ======================= Grid point 196 (76/129) ======================= q-point: (-0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.126 8.767 4.536) 9.872 0.626 ( -6.140 6.296 9.227) 12.746 0.776 ( -3.824 -0.193 -4.910) 6.226 0.911 ( -9.653 0.614 13.449) 16.566 0.986 ( -3.150 2.342 -1.950) 4.383 1.158 ( -1.534 -1.044 4.613) 4.972 1.259 ( -5.742 -2.335 0.028) 6.198 1.296 ( -3.404 0.718 3.823) 5.169 1.320 ( -4.387 -1.837 -1.479) 4.980 1.462 ( -2.090 -3.845 0.255) 4.384 1.484 ( -1.044 -1.937 0.213) 2.211 1.532 ( 0.105 -1.273 -0.020) 1.278 1.583 ( -3.453 0.927 -1.242) 3.785 1.688 ( 1.931 0.457 -4.766) 5.163 1.849 ( -1.226 2.464 -0.841) 2.878 1.853 ( -1.432 -0.848 -0.878) 1.882 1.985 ( 1.944 -0.142 2.860) 3.461 2.373 ( 1.690 0.929 -13.755) 13.889 2.526 ( -4.100 0.100 0.752) 4.170 2.587 ( -5.785 0.540 -2.156) 6.197 2.769 ( 1.860 0.909 0.980) 2.290 2.815 ( -0.569 0.811 -3.224) 3.373 3.039 ( -7.095 -0.090 3.183) 7.776 3.143 ( -4.825 -1.962 -2.208) 5.657 3.423 ( -3.486 -6.567 12.674) 14.694 3.518 ( 0.709 -0.174 4.123) 4.187 3.578 ( 3.756 0.482 2.791) 4.704 3.686 ( 3.771 -0.887 1.301) 4.087 3.770 ( 3.712 -0.543 -0.492) 3.783 3.842 ( 1.274 0.596 -2.065) 2.498 4.089 ( -4.951 -0.240 0.912) 5.040 4.139 ( -7.058 -2.177 -0.780) 7.427 4.428 ( 0.759 0.305 5.963) 6.019 4.807 ( 2.203 0.673 -9.792) 10.059 5.124 ( 2.719 0.599 2.787) 3.939 5.155 ( 2.932 -0.227 1.304) 3.217 ======================= Grid point 197 (77/129) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -0.000 10.687 4.959) 11.781 0.516 ( -0.000 8.023 9.731) 12.612 0.716 ( -0.000 2.698 1.258) 2.977 0.796 ( -0.000 3.705 14.833) 15.289 0.936 ( -0.000 2.354 -7.444) 7.807 1.173 ( 0.000 -0.950 3.308) 3.442 1.180 ( 0.000 -2.292 1.497) 2.738 1.266 ( -0.000 0.464 5.549) 5.569 1.285 ( 0.000 -2.467 -1.660) 2.973 1.475 ( 0.000 -6.075 0.027) 6.075 1.482 ( 0.000 -1.889 0.983) 2.129 1.542 ( -0.000 0.298 -1.193) 1.230 1.552 ( 0.000 -0.997 -0.652) 1.191 1.701 ( -0.000 1.421 -4.561) 4.777 1.834 ( -0.000 1.385 -1.980) 2.416 1.851 ( 0.000 -1.211 -2.402) 2.690 2.019 ( 0.000 -0.337 0.084) 0.347 2.390 ( -0.000 0.645 -14.716) 14.730 2.484 ( -0.000 0.012 0.521) 0.521 2.519 ( 0.000 -0.101 -0.782) 0.788 2.801 ( -0.000 0.274 0.293) 0.402 2.802 ( -0.000 0.287 0.281) 0.401 2.949 ( -0.000 0.491 4.495) 4.521 3.069 ( 0.000 -3.180 -0.783) 3.275 3.435 ( 0.000 -7.168 16.098) 17.622 3.528 ( 0.000 -0.128 3.981) 3.983 3.613 ( -0.000 0.122 3.354) 3.356 3.719 ( 0.000 -0.726 2.749) 2.843 3.830 ( 0.000 -1.233 -2.484) 2.773 3.855 ( -0.000 0.160 -1.483) 1.491 4.032 ( -0.000 0.130 0.312) 0.338 4.050 ( -0.000 0.148 -0.351) 0.381 4.435 ( -0.000 0.536 6.177) 6.200 4.824 ( -0.000 0.620 -10.129) 10.148 5.145 ( -0.000 1.468 2.031) 2.506 5.195 ( 0.000 -1.143 1.209) 1.664 ======================= Grid point 204 (78/129) ======================= q-point: (-0.67 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -9.149 0.000 4.696) 10.284 1.000 ( -0.593 0.000 3.589) 3.638 1.007 ( -4.245 0.000 -0.526) 4.278 1.141 ( -1.779 0.000 -1.731) 2.482 1.194 ( 1.319 -0.000 -2.973) 3.253 1.228 ( -2.089 0.000 -4.688) 5.133 1.336 ( -7.146 0.000 9.096) 11.568 1.483 ( -3.378 0.000 3.577) 4.920 1.514 ( -0.406 0.000 -2.651) 2.682 1.597 ( -2.266 0.000 -0.081) 2.268 1.702 ( -0.615 0.000 0.008) 0.615 1.774 ( -0.369 0.000 -1.763) 1.801 1.793 ( 2.904 -0.000 2.308) 3.709 2.031 ( -10.645 0.000 1.508) 10.751 2.068 ( -0.616 0.000 -1.973) 2.067 2.068 ( -8.056 0.000 0.813) 8.097 2.127 ( -3.419 0.000 0.011) 3.419 2.346 ( 0.748 -0.000 -10.952) 10.978 2.676 ( 3.470 -0.000 1.510) 3.785 2.725 ( -1.747 0.000 2.346) 2.925 2.813 ( 3.516 -0.000 -2.703) 4.434 2.861 ( -2.139 0.000 -2.407) 3.220 3.081 ( -0.028 0.000 0.483) 0.484 3.155 ( 2.220 -0.000 -2.717) 3.508 3.296 ( 1.633 -0.000 4.967) 5.228 3.326 ( -0.096 0.000 2.852) 2.854 3.556 ( 0.181 -0.000 3.013) 3.018 3.616 ( 3.062 -0.000 -0.767) 3.156 3.788 ( -3.306 0.000 0.213) 3.313 3.800 ( -3.506 0.000 -0.220) 3.513 4.242 ( 1.066 -0.000 3.090) 3.269 4.326 ( -2.100 0.000 1.175) 2.406 4.478 ( -1.735 0.000 -2.061) 2.693 4.505 ( 5.730 -0.000 -3.938) 6.953 4.991 ( 1.888 -0.000 1.446) 2.378 5.063 ( -0.802 0.000 -1.078) 1.344 ======================= Grid point 206 (79/129) ======================= q-point: (-0.58 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -6.446 -0.592 3.558) 7.387 0.919 ( -4.377 0.552 -1.330) 4.608 0.985 ( -2.705 0.403 1.314) 3.035 1.024 ( -6.910 -2.418 -1.286) 7.433 1.182 ( -5.584 -0.369 8.720) 10.362 1.231 ( 1.101 -0.803 -1.338) 1.909 1.254 ( -1.324 -0.902 2.211) 2.730 1.440 ( 0.056 0.622 1.460) 1.588 1.463 ( -3.609 0.089 -0.925) 3.727 1.593 ( 0.720 0.531 -3.240) 3.361 1.668 ( -3.788 0.998 0.197) 3.923 1.715 ( -6.139 -0.306 -0.903) 6.213 1.793 ( -13.066 -0.207 1.868) 13.201 1.822 ( -3.531 -0.107 1.070) 3.691 1.878 ( -6.200 0.197 1.303) 6.338 2.040 ( -2.417 0.395 -1.691) 2.976 2.047 ( -5.243 0.801 1.114) 5.420 2.354 ( 0.194 0.318 -11.622) 11.628 2.693 ( -1.981 0.008 1.485) 2.476 2.703 ( -0.510 0.101 2.096) 2.159 2.834 ( -0.530 0.136 -3.170) 3.217 2.840 ( -1.088 0.199 -3.325) 3.504 3.107 ( 2.411 -0.007 2.743) 3.652 3.207 ( 1.044 -0.042 -2.387) 2.606 3.367 ( 5.601 0.073 3.329) 6.516 3.372 ( 6.186 0.059 2.368) 6.624 3.538 ( -1.735 -0.114 4.499) 4.823 3.613 ( -4.649 -0.918 0.023) 4.739 3.739 ( -1.585 -0.097 0.525) 1.672 3.770 ( 1.125 -0.034 -0.726) 1.340 4.256 ( 0.028 -0.062 2.810) 2.811 4.270 ( -3.859 -0.180 1.322) 4.083 4.440 ( -2.163 -0.409 0.262) 2.217 4.627 ( 6.864 0.146 -5.741) 8.949 5.037 ( 2.849 0.201 0.708) 2.943 5.054 ( -0.076 -0.415 0.541) 0.686 ======================= Grid point 207 (80/129) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -1.579 2.737 1.943) 3.709 0.832 ( -6.831 3.620 6.187) 9.902 0.841 ( -5.569 -1.470 -5.993) 8.312 0.998 ( -0.902 -1.370 2.582) 3.059 1.067 ( -7.455 -3.871 11.351) 14.121 1.200 ( -2.395 0.729 5.100) 5.682 1.266 ( -0.625 -3.559 -2.220) 4.241 1.400 ( -2.805 2.261 0.026) 3.603 1.464 ( -3.535 1.559 -2.341) 4.517 1.478 ( -6.514 -0.440 0.581) 6.555 1.532 ( -9.180 -1.648 0.132) 9.328 1.596 ( -8.333 -0.236 2.162) 8.612 1.648 ( 1.313 0.157 -3.956) 4.171 1.687 ( -5.573 0.565 -1.760) 5.872 1.878 ( 0.081 0.097 3.522) 3.524 1.938 ( -4.236 1.603 1.172) 4.678 1.983 ( -3.092 -0.135 -0.512) 3.137 2.360 ( 0.912 0.639 -12.694) 12.743 2.620 ( -4.988 0.091 1.232) 5.139 2.688 ( -2.094 0.466 -0.527) 2.209 2.787 ( -2.826 0.748 -0.960) 3.077 2.830 ( 0.005 0.422 -3.333) 3.360 3.153 ( 1.657 -0.133 1.959) 2.569 3.162 ( -5.175 -0.146 0.602) 5.211 3.475 ( -7.433 -1.879 4.583) 8.932 3.486 ( 6.267 0.341 2.738) 6.847 3.508 ( 0.247 -0.151 4.086) 4.096 3.546 ( 6.975 -1.471 0.996) 7.198 3.731 ( 0.588 -0.101 1.116) 1.266 3.811 ( 2.422 0.083 -1.797) 3.017 4.184 ( -5.185 -0.274 1.300) 5.353 4.224 ( -4.100 -0.833 0.488) 4.212 4.417 ( -0.077 -0.284 4.343) 4.353 4.746 ( 5.321 0.389 -8.282) 9.852 5.069 ( 2.097 -0.230 2.893) 3.581 5.098 ( 3.300 0.074 0.371) 3.322 ======================= Grid point 208 (81/129) ======================= q-point: (-0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 2.182 8.304 1.432) 8.704 0.681 ( -5.417 4.584 7.418) 10.265 0.774 ( -3.038 -0.160 -2.454) 3.909 0.903 ( -7.786 -1.858 14.257) 16.351 1.004 ( -1.580 1.038 -0.457) 1.945 1.153 ( -2.138 0.218 3.942) 4.490 1.227 ( -4.941 -3.630 -0.099) 6.132 1.305 ( -4.325 -0.189 1.284) 4.516 1.314 ( -3.975 1.712 1.363) 4.537 1.420 ( -4.564 -4.306 0.523) 6.296 1.473 ( -1.624 -0.393 1.262) 2.094 1.525 ( 1.090 -0.444 -0.970) 1.525 1.591 ( -3.808 0.759 -1.507) 4.165 1.688 ( 2.025 -0.215 -5.213) 5.597 1.842 ( -1.955 -1.028 -0.117) 2.212 1.878 ( -1.763 3.000 -1.066) 3.640 1.977 ( 1.686 -1.327 3.201) 3.854 2.381 ( 1.482 0.668 -13.318) 13.417 2.527 ( -4.165 0.081 0.783) 4.239 2.591 ( -6.262 0.390 -2.123) 6.624 2.777 ( 1.568 0.674 1.225) 2.101 2.822 ( -0.766 0.572 -2.638) 2.806 3.038 ( -6.813 0.031 3.101) 7.486 3.124 ( -6.216 -1.759 -1.589) 6.653 3.370 ( -2.622 -3.914 14.163) 14.926 3.516 ( 0.739 -0.152 4.551) 4.613 3.583 ( 3.784 0.502 2.649) 4.646 3.677 ( 4.074 -0.773 0.955) 4.255 3.765 ( 3.135 -0.405 -0.066) 3.162 3.848 ( 1.420 0.429 -2.131) 2.597 4.087 ( -4.742 -0.168 0.832) 4.817 4.123 ( -6.162 -1.096 -0.373) 6.269 4.431 ( 0.984 0.242 6.215) 6.297 4.812 ( 1.998 0.331 -9.562) 9.774 5.128 ( 3.362 0.243 3.069) 4.559 5.154 ( 2.537 0.119 0.781) 2.657 ======================= Grid point 209 (82/129) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -0.000 9.771 4.471) 10.745 0.591 ( -0.000 6.733 8.253) 10.651 0.732 ( -0.000 0.883 -3.299) 3.415 0.829 ( -0.000 2.253 18.237) 18.376 0.960 ( -0.000 2.324 -6.371) 6.781 1.162 ( 0.000 -1.026 3.404) 3.555 1.163 ( 0.000 -0.909 2.461) 2.624 1.259 ( 0.000 -2.650 -1.567) 3.079 1.274 ( -0.000 1.119 5.890) 5.996 1.413 ( 0.000 -6.045 0.617) 6.077 1.464 ( 0.000 -1.609 1.334) 2.090 1.545 ( -0.000 0.190 -1.561) 1.572 1.547 ( 0.000 -0.044 -1.173) 1.174 1.710 ( -0.000 0.222 -5.313) 5.317 1.833 ( 0.000 -1.246 -1.219) 1.743 1.854 ( -0.000 1.667 -3.000) 3.432 2.011 ( 0.000 -1.245 1.515) 1.961 2.396 ( -0.000 0.502 -13.936) 13.945 2.484 ( -0.000 0.013 0.483) 0.484 2.519 ( 0.000 -0.083 -0.780) 0.785 2.803 ( -0.000 0.242 0.278) 0.369 2.804 ( -0.000 0.240 0.256) 0.351 2.955 ( -0.000 0.566 4.659) 4.694 3.041 ( 0.000 -2.475 1.352) 2.820 3.379 ( 0.000 -4.051 15.814) 16.325 3.526 ( 0.000 -0.141 4.548) 4.551 3.617 ( -0.000 0.567 2.825) 2.881 3.712 ( 0.000 -0.640 2.330) 2.416 3.816 ( 0.000 -1.384 -1.671) 2.170 3.860 ( -0.000 0.534 -1.978) 2.049 4.033 ( -0.000 0.113 0.318) 0.338 4.052 ( -0.000 0.127 -0.350) 0.373 4.440 ( -0.000 0.453 6.418) 6.434 4.828 ( -0.000 0.263 -9.657) 9.660 5.158 ( -0.000 1.160 1.783) 2.127 5.186 ( 0.000 -0.618 1.371) 1.504 ======================= Grid point 218 (83/129) ======================= q-point: (-0.58 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -0.313 0.000 0.718) 0.783 0.833 ( -4.838 0.000 -5.162) 7.075 0.853 ( -7.603 0.000 5.607) 9.447 0.987 ( 0.676 -0.000 2.913) 2.990 1.047 ( -8.316 0.000 12.463) 14.983 1.206 ( -2.332 0.000 5.665) 6.126 1.245 ( -0.628 0.000 -3.155) 3.217 1.412 ( -2.123 0.000 -0.619) 2.212 1.475 ( 2.063 -0.000 -1.334) 2.456 1.475 ( -12.603 0.000 -0.419) 12.610 1.521 ( -9.932 0.000 0.042) 9.932 1.595 ( -8.482 0.000 2.364) 8.805 1.649 ( 1.399 -0.000 -3.902) 4.145 1.690 ( -5.666 0.000 -1.785) 5.940 1.879 ( 0.001 -0.000 3.631) 3.631 1.947 ( -3.597 0.000 2.047) 4.139 1.981 ( -3.920 0.000 -1.334) 4.141 2.363 ( 0.887 -0.000 -12.588) 12.619 2.621 ( -4.982 0.000 1.249) 5.136 2.691 ( -2.027 0.000 -0.489) 2.085 2.791 ( -2.850 0.000 -0.987) 3.016 2.833 ( 0.040 -0.000 -3.141) 3.142 3.152 ( 1.670 -0.000 1.901) 2.530 3.161 ( -5.269 0.000 0.573) 5.300 3.465 ( -9.072 0.000 5.096) 10.405 3.488 ( 6.180 -0.000 2.854) 6.808 3.508 ( 0.432 -0.000 4.089) 4.112 3.539 ( 8.152 -0.000 0.888) 8.201 3.731 ( 0.606 -0.000 1.142) 1.293 3.812 ( 2.485 -0.000 -1.809) 3.073 4.182 ( -5.166 0.000 1.270) 5.320 4.220 ( -4.255 0.000 0.486) 4.283 4.416 ( 0.115 -0.000 4.531) 4.532 4.748 ( 5.305 -0.000 -8.294) 9.846 5.068 ( 2.123 -0.000 2.905) 3.598 5.099 ( 3.389 -0.000 0.299) 3.402 ======================= Grid point 220 (84/129) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 4.078 4.269 -2.173) 6.291 0.712 ( -5.135 1.487 4.690) 7.111 0.772 ( -3.242 -0.231 0.479) 3.285 0.883 ( -7.590 -1.507 17.724) 19.339 1.008 ( 0.391 0.042 0.215) 0.448 1.164 ( -2.617 1.890 2.767) 4.252 1.192 ( -4.310 -3.278 0.051) 5.415 1.302 ( -4.116 -0.156 0.173) 4.122 1.341 ( -4.763 3.236 2.109) 6.132 1.379 ( -5.104 -3.887 1.207) 6.528 1.473 ( -3.068 0.145 1.993) 3.662 1.522 ( 1.762 -0.169 -1.911) 2.605 1.597 ( -4.019 0.313 -1.615) 4.343 1.686 ( 1.894 -0.199 -5.332) 5.662 1.834 ( -2.252 -0.445 -0.025) 2.296 1.905 ( -2.589 1.929 -1.354) 3.501 1.962 ( 2.115 -1.344 3.994) 4.715 2.386 ( 1.359 0.245 -13.066) 13.139 2.528 ( -4.202 0.031 0.799) 4.278 2.594 ( -6.566 0.140 -2.096) 6.894 2.782 ( 1.387 0.249 1.357) 1.956 2.826 ( -0.887 0.203 -2.299) 2.472 3.039 ( -6.623 0.043 3.063) 7.297 3.111 ( -6.954 -0.723 -0.902) 7.050 3.345 ( -1.789 -1.246 14.341) 14.506 3.515 ( 0.754 -0.062 4.793) 4.852 3.587 ( 3.803 0.198 2.644) 4.635 3.672 ( 4.205 -0.312 0.770) 4.286 3.763 ( 2.825 -0.142 0.201) 2.836 3.851 ( 1.498 0.156 -2.175) 2.645 4.086 ( -4.621 -0.060 0.792) 4.689 4.116 ( -5.699 -0.331 -0.246) 5.714 4.432 ( 1.091 0.090 6.345) 6.439 4.814 ( 1.884 0.097 -9.403) 9.590 5.130 ( 3.649 0.054 3.247) 4.885 5.156 ( 2.403 0.094 0.505) 2.457 ======================= Grid point 221 (85/129) ======================= q-point: (-0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -0.000 3.906 7.434) 8.398 0.673 ( -0.000 7.497 3.375) 8.222 0.737 ( -0.000 0.355 -3.464) 3.482 0.832 ( 0.000 -1.583 18.383) 18.451 0.980 ( -0.000 1.539 -5.456) 5.669 1.156 ( 0.000 -0.505 1.571) 1.650 1.161 ( -0.000 0.570 5.491) 5.521 1.235 ( 0.000 -1.947 -1.399) 2.397 1.289 ( -0.000 1.899 4.669) 5.040 1.358 ( 0.000 -4.828 1.920) 5.196 1.451 ( 0.000 -0.905 1.583) 1.824 1.546 ( -0.000 0.084 -1.813) 1.815 1.549 ( -0.000 0.218 -1.730) 1.744 1.708 ( 0.000 -0.426 -5.716) 5.731 1.820 ( 0.000 -1.065 -1.657) 1.970 1.873 ( -0.000 1.770 -2.106) 2.750 1.997 ( 0.000 -1.363 2.827) 3.138 2.400 ( -0.000 0.282 -13.405) 13.408 2.484 ( -0.000 0.009 0.456) 0.456 2.518 ( 0.000 -0.046 -0.779) 0.780 2.805 ( -0.000 0.141 0.269) 0.304 2.806 ( -0.000 0.135 0.235) 0.271 2.960 ( -0.000 0.422 4.806) 4.824 3.022 ( 0.000 -1.302 2.750) 3.043 3.351 ( 0.000 -1.745 14.577) 14.681 3.525 ( 0.000 -0.101 4.961) 4.962 3.622 ( -0.000 0.390 2.723) 2.751 3.707 ( 0.000 -0.446 2.026) 2.074 3.805 ( 0.000 -0.770 -1.152) 1.385 3.864 ( -0.000 0.334 -2.171) 2.197 4.034 ( -0.000 0.065 0.323) 0.329 4.053 ( -0.000 0.073 -0.350) 0.358 4.443 ( -0.000 0.256 6.584) 6.589 4.830 ( -0.000 0.086 -9.290) 9.291 5.168 ( -0.000 0.679 2.032) 2.143 5.182 ( 0.000 -0.295 1.098) 1.137 ======================= Grid point 233 (86/129) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -0.000 0.000 7.180) 7.180 0.717 ( -0.000 0.000 1.772) 1.772 0.741 ( -0.000 0.000 -5.199) 5.199 0.816 ( -0.000 0.000 21.393) 21.393 0.988 ( -0.000 0.000 -5.072) 5.072 1.154 ( -0.000 0.000 1.126) 1.126 1.165 ( -0.000 0.000 6.234) 6.234 1.225 ( 0.000 -0.000 -1.277) 1.277 1.307 ( -0.000 0.000 2.666) 2.666 1.324 ( 0.000 -0.000 3.886) 3.886 1.447 ( -0.000 0.000 1.671) 1.671 1.546 ( -0.000 0.000 -1.903) 1.903 1.550 ( -0.000 0.000 -1.968) 1.968 1.705 ( -0.000 0.000 -5.824) 5.824 1.815 ( -0.000 0.000 -1.587) 1.587 1.883 ( -0.000 0.000 -2.015) 2.015 1.989 ( -0.000 0.000 3.426) 3.426 2.401 ( -0.000 0.000 -13.222) 13.222 2.484 ( -0.000 0.000 0.447) 0.447 2.518 ( -0.000 0.000 -0.779) 0.779 2.806 ( 0.000 -0.000 0.267) 0.267 2.807 ( -0.000 0.000 0.227) 0.227 2.962 ( -0.000 0.000 4.862) 4.862 3.015 ( -0.000 0.000 3.220) 3.220 3.343 ( -0.000 0.000 14.057) 14.057 3.525 ( -0.000 0.000 5.111) 5.111 3.624 ( -0.000 0.000 2.712) 2.712 3.704 ( -0.000 0.000 1.907) 1.907 3.801 ( -0.000 0.000 -0.959) 0.959 3.866 ( -0.000 0.000 -2.225) 2.225 4.034 ( -0.000 0.000 0.324) 0.324 4.053 ( -0.000 0.000 -0.350) 0.350 4.445 ( -0.000 0.000 6.643) 6.643 4.830 ( -0.000 0.000 -9.157) 9.157 5.171 ( -0.000 0.000 2.483) 2.483 5.180 ( -0.000 0.000 0.649) 0.649 ======================= Grid point 302 (87/129) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 0.000 0.000 -11.696) 11.696 0.494 ( 0.000 0.000 11.696) 11.696 0.656 ( 0.000 0.000 -12.704) 12.704 0.656 ( 0.000 0.000 12.704) 12.704 1.092 ( 0.000 0.000 -12.679) 12.679 1.092 ( 0.000 0.000 12.679) 12.679 1.271 ( 0.000 0.000 -3.186) 3.186 1.271 ( 0.000 0.000 3.186) 3.186 1.440 ( 0.000 0.000 -12.932) 12.932 1.440 ( 0.000 0.000 12.932) 12.932 1.526 ( 0.000 0.000 -0.429) 0.429 1.526 ( 0.000 0.000 0.429) 0.429 1.626 ( 0.000 0.000 -2.313) 2.313 1.626 ( 0.000 0.000 2.313) 2.313 1.787 ( 0.000 0.000 -3.835) 3.835 1.787 ( 0.000 0.000 3.835) 3.835 2.095 ( 0.000 0.000 -7.690) 7.690 2.095 ( 0.000 0.000 7.690) 7.690 2.501 ( 0.000 0.000 -0.967) 0.967 2.501 ( 0.000 0.000 0.967) 0.967 2.800 ( 0.000 0.000 -0.004) 0.004 2.800 ( 0.000 0.000 0.004) 0.004 3.033 ( 0.000 0.000 -4.399) 4.399 3.033 ( 0.000 0.000 4.399) 4.399 3.575 ( 0.000 0.000 -0.934) 0.934 3.575 ( 0.000 0.000 0.934) 0.934 3.747 ( 0.000 0.000 -3.099) 3.099 3.747 ( 0.000 0.000 3.099) 3.099 3.838 ( 0.000 0.000 -1.683) 1.683 3.838 ( 0.000 0.000 1.683) 1.683 4.038 ( 0.000 0.000 -0.461) 0.461 4.038 ( 0.000 0.000 0.461) 0.461 4.590 ( 0.000 0.000 -9.099) 9.099 4.590 ( 0.000 0.000 9.099) 9.099 5.188 ( 0.000 0.000 -2.840) 2.840 5.188 ( 0.000 0.000 2.840) 2.840 ======================= Grid point 304 (88/129) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 7.847 -0.370 -10.147) 12.833 0.576 ( 7.847 -0.370 10.147) 12.833 0.713 ( 5.095 -1.305 -11.490) 12.637 0.713 ( 5.095 -1.305 11.490) 12.637 1.169 ( 7.152 -0.554 -8.918) 11.445 1.169 ( 7.152 -0.554 8.918) 11.445 1.323 ( 4.888 0.559 -2.345) 5.450 1.323 ( 4.888 0.559 2.345) 5.450 1.442 ( 0.308 -0.208 -11.474) 11.480 1.442 ( 0.308 -0.208 11.474) 11.480 1.552 ( 2.324 0.436 -1.174) 2.640 1.552 ( 2.324 0.436 1.174) 2.640 1.614 ( -0.070 1.266 -2.903) 3.168 1.614 ( -0.070 1.266 2.903) 3.168 1.792 ( 0.788 -0.886 -3.708) 3.893 1.792 ( 0.788 -0.886 3.708) 3.893 2.072 ( -2.158 -0.383 -8.118) 8.408 2.072 ( -2.158 -0.383 8.118) 8.408 2.543 ( 4.087 -0.059 -1.081) 4.228 2.543 ( 4.087 -0.059 1.081) 4.228 2.750 ( -2.760 -0.362 -0.453) 2.821 2.750 ( -2.760 -0.362 0.453) 2.821 3.118 ( 5.719 0.298 -3.339) 6.629 3.118 ( 5.719 0.298 3.339) 6.629 3.563 ( -1.139 -0.109 -0.366) 1.202 3.563 ( -1.139 -0.109 0.366) 1.202 3.702 ( -4.788 0.489 -2.158) 5.274 3.702 ( -4.788 0.489 2.158) 5.274 3.787 ( -2.012 -0.020 -1.574) 2.555 3.787 ( -2.012 -0.020 1.574) 2.555 4.139 ( 7.283 0.339 -3.107) 7.925 4.139 ( 7.283 0.339 3.107) 7.925 4.577 ( -1.405 -0.265 -8.733) 8.849 4.577 ( -1.405 -0.265 8.733) 8.849 5.165 ( -2.156 0.087 -1.944) 2.904 5.165 ( -2.156 0.087 1.944) 2.904 ======================= Grid point 306 (89/129) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 11.225 1.632 -8.282) 14.044 0.761 ( 11.225 1.632 8.282) 14.044 0.834 ( 6.269 -1.811 -8.145) 10.437 0.834 ( 6.269 -1.811 8.145) 10.437 1.288 ( 3.121 -1.640 -1.609) 3.875 1.288 ( 3.121 -1.640 1.609) 3.875 1.413 ( 2.597 2.032 -2.285) 4.012 1.413 ( 2.597 2.032 2.285) 4.012 1.500 ( 8.157 1.417 -10.076) 13.041 1.500 ( 8.157 1.417 10.076) 13.041 1.581 ( 1.813 1.075 -0.167) 2.114 1.581 ( 1.813 1.075 0.167) 2.114 1.637 ( 2.765 -0.295 -3.444) 4.426 1.637 ( 2.765 -0.295 3.444) 4.426 1.853 ( 5.152 -1.852 -2.125) 5.873 1.853 ( 5.152 -1.852 2.125) 5.873 2.032 ( -2.137 -0.829 -8.695) 8.992 2.032 ( -2.137 -0.829 8.695) 8.992 2.636 ( 5.024 -0.294 -0.963) 5.124 2.636 ( 5.024 -0.294 0.963) 5.124 2.734 ( 0.632 -0.823 -0.733) 1.270 2.734 ( 0.632 -0.823 0.733) 1.270 3.184 ( 1.042 0.240 -0.045) 1.070 3.184 ( 1.042 0.240 0.045) 1.070 3.507 ( -5.727 -0.273 -1.127) 5.843 3.507 ( -5.727 -0.273 1.127) 5.843 3.640 ( 0.175 1.070 -3.865) 4.014 3.640 ( 0.175 1.070 3.865) 4.014 3.764 ( -0.824 -0.054 -1.777) 1.960 3.764 ( -0.824 -0.054 1.777) 1.960 4.255 ( 4.988 0.679 -2.892) 5.805 4.255 ( 4.988 0.679 2.892) 5.805 4.540 ( -2.605 -0.342 -7.031) 7.505 4.540 ( -2.605 -0.342 7.031) 7.505 5.118 ( -2.407 0.307 -0.329) 2.449 5.118 ( -2.407 0.307 0.329) 2.449 ======================= Grid point 308 (90/129) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 5.110 0.339 -1.510) 5.339 0.928 ( 5.110 0.339 1.510) 5.339 0.982 ( 10.698 2.791 -2.386) 11.310 0.982 ( 10.698 2.791 2.386) 11.310 1.332 ( 1.073 -2.082 -1.626) 2.851 1.332 ( 1.073 -2.082 1.626) 2.851 1.424 ( 0.715 2.357 -1.890) 3.105 1.424 ( 0.715 2.357 1.890) 3.105 1.528 ( -0.476 3.643 -2.797) 4.618 1.528 ( -0.476 3.643 2.797) 4.618 1.668 ( 2.359 -0.501 -3.617) 4.347 1.668 ( 2.359 -0.501 3.617) 4.347 1.792 ( 12.426 -2.625 -3.193) 13.095 1.792 ( 12.426 -2.625 3.193) 13.095 1.956 ( 2.517 -0.567 -2.336) 3.481 1.956 ( 2.517 -0.567 2.336) 3.481 2.021 ( 1.973 -1.699 -10.725) 11.037 2.021 ( 1.973 -1.699 10.725) 11.037 2.717 ( 3.297 -0.266 -0.355) 3.327 2.717 ( 3.297 -0.266 0.355) 3.327 2.767 ( 1.650 -0.551 -0.561) 1.828 2.767 ( 1.650 -0.551 0.561) 1.828 3.160 ( -3.037 0.055 -2.336) 3.832 3.160 ( -3.037 0.055 2.336) 3.832 3.399 ( -4.329 -0.164 -0.014) 4.332 3.399 ( -4.329 -0.164 0.014) 4.332 3.655 ( 0.462 1.143 -3.789) 3.984 3.655 ( 0.462 1.143 3.789) 3.984 3.760 ( 0.879 0.094 -0.667) 1.107 3.760 ( 0.879 0.094 0.667) 1.107 4.321 ( 2.265 0.575 -0.285) 2.354 4.321 ( 2.265 0.575 0.285) 2.354 4.488 ( -2.786 -0.128 -3.265) 4.294 4.488 ( -2.786 -0.128 3.265) 4.294 5.077 ( -1.613 0.575 -1.196) 2.089 5.077 ( -1.613 0.575 1.196) 2.089 ======================= Grid point 310 (91/129) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 1.621 0.538 -1.439) 2.233 0.984 ( 1.621 0.538 1.439) 2.233 1.159 ( 8.718 3.813 -3.578) 10.166 1.159 ( 8.718 3.813 3.578) 10.166 1.318 ( -1.813 3.870 -0.709) 4.332 1.318 ( -1.813 3.870 0.709) 4.332 1.456 ( 2.624 -1.160 -1.141) 3.088 1.456 ( 2.624 -1.160 1.141) 3.088 1.522 ( 1.416 0.644 -0.641) 1.682 1.522 ( 1.416 0.644 0.641) 1.682 1.697 ( 0.615 -1.363 -4.040) 4.308 1.697 ( 0.615 -1.363 4.040) 4.308 1.915 ( -1.194 -1.850 -5.212) 5.658 1.915 ( -1.194 -1.850 5.212) 5.658 2.064 ( 10.162 -0.250 -3.159) 10.645 2.064 ( 10.162 -0.250 3.159) 10.645 2.086 ( 2.027 -1.706 -5.699) 6.285 2.086 ( 2.027 -1.706 5.699) 6.285 2.733 ( -2.975 0.283 -2.483) 3.885 2.733 ( -2.975 0.283 2.483) 3.885 2.804 ( 3.368 -0.021 -2.347) 4.105 2.804 ( 3.368 -0.021 2.347) 4.105 3.107 ( -1.458 0.019 -1.863) 2.366 3.107 ( -1.458 0.019 1.863) 2.366 3.360 ( -0.151 -0.040 -0.261) 0.304 3.360 ( -0.151 -0.040 0.261) 0.304 3.623 ( -2.992 0.732 -1.712) 3.524 3.623 ( -2.992 0.732 1.712) 3.524 3.801 ( 3.069 0.203 -0.569) 3.128 3.801 ( 3.069 0.203 0.569) 3.128 4.334 ( -0.633 0.275 -3.835) 3.896 4.334 ( -0.633 0.275 3.835) 3.896 4.448 ( -1.233 0.246 -2.037) 2.393 4.448 ( -1.233 0.246 2.037) 2.393 5.050 ( -0.897 0.649 -2.378) 2.623 5.050 ( -0.897 0.649 2.378) 2.623 ======================= Grid point 312 (92/129) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 0.709 -0.869 -1.361) 1.763 1.004 ( 0.709 -0.869 1.361) 1.763 1.193 ( -2.151 4.821 -3.428) 6.294 1.193 ( -2.151 4.821 3.428) 6.294 1.333 ( 5.261 2.936 -1.865) 6.307 1.333 ( 5.261 2.936 1.865) 6.307 1.487 ( 0.373 -0.681 -1.596) 1.775 1.487 ( 0.373 -0.681 1.596) 1.775 1.564 ( 1.562 -0.889 -1.533) 2.362 1.564 ( 1.562 -0.889 1.533) 2.362 1.717 ( 1.032 -1.037 -0.805) 1.670 1.717 ( 1.032 -1.037 0.805) 1.670 1.895 ( -1.012 -1.174 -10.432) 10.547 1.895 ( -1.012 -1.174 10.432) 10.547 2.102 ( -0.675 -1.146 -4.095) 4.306 2.102 ( -0.675 -1.146 4.095) 4.306 2.215 ( 5.150 -0.048 -1.557) 5.380 2.215 ( 5.150 -0.048 1.557) 5.380 2.651 ( -3.971 0.244 -2.630) 4.769 2.651 ( -3.971 0.244 2.630) 4.769 2.871 ( 3.074 0.319 -2.499) 3.974 2.871 ( 3.074 0.319 2.499) 3.974 3.105 ( 0.723 0.092 -1.333) 1.519 3.105 ( 0.723 0.092 1.333) 1.519 3.383 ( 2.455 0.062 -0.249) 2.469 3.383 ( 2.455 0.062 0.249) 2.469 3.547 ( -4.494 0.235 -0.400) 4.518 3.547 ( -4.494 0.235 0.400) 4.518 3.857 ( 2.487 0.097 -0.548) 2.549 3.857 ( 2.487 0.097 0.548) 2.549 4.308 ( -1.434 0.136 -4.670) 4.887 4.308 ( -1.434 0.136 4.670) 4.887 4.434 ( -0.294 0.270 -3.760) 3.781 4.434 ( -0.294 0.270 3.760) 3.781 5.035 ( -0.423 0.428 -3.063) 3.122 5.035 ( -0.423 0.428 3.063) 3.122 ======================= Grid point 314 (93/129) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.000 0.000 -0.823) 0.823 1.017 ( -0.000 0.000 0.823) 0.823 1.148 ( 0.000 -0.000 -4.121) 4.121 1.148 ( 0.000 -0.000 4.121) 4.121 1.385 ( 0.000 -0.000 -1.382) 1.382 1.385 ( 0.000 -0.000 1.382) 1.382 1.491 ( 0.000 -0.000 -1.601) 1.601 1.491 ( 0.000 -0.000 1.601) 1.601 1.575 ( 0.000 -0.000 -0.310) 0.310 1.575 ( 0.000 -0.000 0.310) 0.310 1.734 ( 0.000 -0.000 -2.758) 2.758 1.734 ( 0.000 -0.000 2.758) 2.758 1.892 ( -0.000 -0.000 -12.046) 12.046 1.892 ( 0.000 -0.000 12.046) 12.046 2.094 ( 0.000 -0.000 -3.258) 3.258 2.094 ( 0.000 -0.000 3.258) 3.258 2.261 ( 0.000 -0.000 -1.543) 1.543 2.261 ( 0.000 -0.000 1.543) 1.543 2.611 ( 0.000 -0.000 -2.675) 2.675 2.611 ( 0.000 -0.000 2.675) 2.675 2.901 ( 0.000 -0.000 -2.191) 2.191 2.901 ( 0.000 -0.000 2.191) 2.191 3.115 ( 0.000 -0.000 -1.136) 1.136 3.115 ( 0.000 -0.000 1.136) 1.136 3.434 ( -0.000 -0.000 -2.461) 2.461 3.434 ( 0.000 -0.000 2.461) 2.461 3.476 ( 0.000 -0.000 -3.707) 3.707 3.476 ( 0.000 -0.000 3.707) 3.707 3.882 ( 0.000 -0.000 -0.530) 0.530 3.882 ( 0.000 -0.000 0.530) 0.530 4.292 ( 0.000 -0.000 -4.487) 4.487 4.292 ( 0.000 -0.000 4.487) 4.487 4.431 ( 0.000 -0.000 -3.893) 3.893 4.431 ( 0.000 -0.000 3.893) 3.893 5.030 ( 0.000 -0.000 -3.278) 3.278 5.030 ( 0.000 -0.000 3.278) 3.278 ======================= Grid point 330 (94/129) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 11.653 -0.000 -7.851) 14.051 0.770 ( 11.653 -0.000 7.851) 14.051 0.824 ( 6.686 -0.000 -8.435) 10.764 0.824 ( 6.686 -0.000 8.435) 10.764 1.279 ( 2.946 -0.000 -0.515) 2.991 1.279 ( 2.946 -0.000 0.515) 2.991 1.423 ( 2.111 -0.000 -3.025) 3.689 1.423 ( 2.111 -0.000 3.025) 3.689 1.508 ( 10.645 -0.000 -9.175) 14.053 1.508 ( 10.645 -0.000 9.175) 14.053 1.588 ( 0.898 -0.000 -0.671) 1.121 1.588 ( 0.898 -0.000 0.671) 1.121 1.634 ( 1.343 -0.000 -4.308) 4.513 1.634 ( 1.343 -0.000 4.308) 4.513 1.843 ( 5.372 -0.000 -2.110) 5.772 1.843 ( 5.372 -0.000 2.110) 5.772 2.028 ( -2.127 0.000 -8.653) 8.910 2.028 ( -2.127 0.000 8.653) 8.910 2.635 ( 5.004 -0.000 -0.876) 5.080 2.635 ( 5.004 -0.000 0.876) 5.080 2.730 ( 0.700 -0.000 -0.703) 0.992 2.730 ( 0.700 -0.000 0.703) 0.992 3.185 ( 0.949 -0.000 -0.018) 0.949 3.185 ( 0.949 -0.000 0.018) 0.949 3.505 ( -5.687 0.000 -1.188) 5.809 3.505 ( -5.687 0.000 1.188) 5.809 3.645 ( 0.138 -0.000 -4.148) 4.150 3.645 ( 0.138 -0.000 4.148) 4.150 3.764 ( -0.789 0.000 -1.761) 1.930 3.764 ( -0.789 0.000 1.761) 1.930 4.259 ( 4.930 -0.000 -3.059) 5.802 4.259 ( 4.930 -0.000 3.059) 5.802 4.539 ( -2.547 0.000 -6.889) 7.345 4.539 ( -2.547 0.000 6.889) 7.345 5.119 ( -2.366 0.000 -0.370) 2.395 5.119 ( -2.366 0.000 0.370) 2.395 ======================= Grid point 332 (95/129) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 5.015 -0.206 -2.852) 5.773 0.927 ( 5.015 -0.206 2.852) 5.773 1.007 ( 11.857 1.624 -4.263) 12.704 1.007 ( 11.857 1.624 4.263) 12.704 1.313 ( 1.312 -1.211 -0.726) 1.928 1.313 ( 1.312 -1.211 0.726) 1.928 1.438 ( 0.387 0.564 -2.309) 2.408 1.438 ( 0.387 0.564 2.309) 2.408 1.566 ( -1.308 2.936 -0.689) 3.287 1.566 ( -1.308 2.936 0.689) 3.287 1.660 ( 1.259 -0.823 -5.003) 5.224 1.660 ( 1.259 -0.823 5.003) 5.224 1.769 ( 13.105 -1.514 -4.733) 14.015 1.769 ( 13.105 -1.514 4.733) 14.015 1.952 ( 3.415 -0.266 -1.470) 3.728 1.952 ( 3.415 -0.266 1.470) 3.728 2.010 ( 1.767 -0.499 -11.311) 11.459 2.010 ( 1.767 -0.499 11.311) 11.459 2.715 ( 3.467 -0.106 -0.510) 3.505 2.715 ( 3.467 -0.106 0.510) 3.505 2.763 ( 1.881 -0.200 -0.665) 2.005 2.763 ( 1.881 -0.200 0.665) 2.005 3.160 ( -3.078 0.020 -2.363) 3.880 3.160 ( -3.078 0.020 2.363) 3.880 3.398 ( -4.268 -0.061 -0.033) 4.269 3.398 ( -4.268 -0.061 0.033) 4.269 3.663 ( 0.272 0.425 -4.166) 4.196 3.663 ( 0.272 0.425 4.166) 4.196 3.761 ( 0.938 0.025 -0.709) 1.176 3.761 ( 0.938 0.025 0.709) 1.176 4.325 ( 2.112 0.210 -0.145) 2.127 4.325 ( 2.112 0.210 0.145) 2.127 4.487 ( -2.642 -0.048 -2.790) 3.842 4.487 ( -2.642 -0.048 2.790) 3.842 5.081 ( -1.592 0.215 -1.234) 2.026 5.081 ( -1.592 0.215 1.234) 2.026 ======================= Grid point 334 (96/129) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 1.552 0.318 -1.597) 2.249 0.988 ( 1.552 0.318 1.597) 2.249 1.194 ( 8.314 2.933 -3.688) 9.556 1.194 ( 8.314 2.933 3.688) 9.556 1.340 ( 0.345 0.671 -0.675) 1.013 1.340 ( 0.345 0.671 0.675) 1.013 1.446 ( 1.281 -0.546 -0.887) 1.651 1.446 ( 1.281 -0.546 0.887) 1.651 1.538 ( 0.430 2.148 -0.649) 2.285 1.538 ( 0.430 2.148 0.649) 2.285 1.682 ( 0.520 -1.589 -3.485) 3.865 1.682 ( 0.520 -1.589 3.485) 3.865 1.898 ( -0.639 -1.504 -4.266) 4.568 1.898 ( -0.639 -1.504 4.266) 4.568 2.061 ( 9.691 -0.281 -6.323) 11.575 2.061 ( 9.691 -0.281 6.323) 11.575 2.074 ( 2.563 -0.702 -4.432) 5.168 2.074 ( 2.563 -0.702 4.432) 5.168 2.735 ( -2.882 0.154 -2.478) 3.804 2.735 ( -2.882 0.154 2.478) 3.804 2.804 ( 3.657 -0.008 -2.366) 4.356 2.804 ( 3.657 -0.008 2.366) 4.356 3.107 ( -1.445 0.010 -1.888) 2.378 3.107 ( -1.445 0.010 1.888) 2.378 3.360 ( -0.096 -0.024 -0.240) 0.260 3.360 ( -0.096 -0.024 0.240) 0.260 3.629 ( -3.251 0.426 -1.886) 3.783 3.629 ( -3.251 0.426 1.886) 3.783 3.803 ( 3.044 0.115 -0.633) 3.111 3.803 ( 3.044 0.115 0.633) 3.111 4.336 ( -0.761 0.147 -4.044) 4.118 4.336 ( -0.761 0.147 4.044) 4.118 4.450 ( -1.132 0.148 -2.412) 2.669 4.450 ( -1.132 0.148 2.412) 2.669 5.056 ( -0.969 0.379 -2.463) 2.674 5.056 ( -0.969 0.379 2.463) 2.674 ======================= Grid point 336 (97/129) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.044 -0.318 -1.330) 1.368 0.998 ( 0.044 -0.318 1.330) 1.368 1.242 ( -1.743 4.600 -2.569) 5.550 1.242 ( -1.743 4.600 2.569) 5.550 1.353 ( 2.813 0.978 -1.767) 3.463 1.353 ( 2.813 0.978 1.767) 3.463 1.477 ( 0.789 -1.148 -1.371) 1.955 1.477 ( 0.789 -1.148 1.371) 1.955 1.560 ( 1.399 -0.045 -1.195) 1.840 1.560 ( 1.399 -0.045 1.195) 1.840 1.708 ( 1.827 -0.713 -1.188) 2.293 1.708 ( 1.827 -0.713 1.188) 2.293 1.884 ( -0.576 -1.094 -9.911) 9.988 1.884 ( -0.576 -1.094 9.911) 9.988 2.093 ( -0.292 -0.738 -5.693) 5.748 2.093 ( -0.292 -0.738 5.693) 5.748 2.215 ( 5.329 -0.108 -1.797) 5.625 2.215 ( 5.329 -0.108 1.797) 5.625 2.654 ( -4.107 0.186 -2.549) 4.837 2.654 ( -4.107 0.186 2.549) 4.837 2.874 ( 3.037 0.229 -2.462) 3.916 2.874 ( 3.037 0.229 2.462) 3.916 3.106 ( 0.738 0.070 -1.347) 1.537 3.106 ( 0.738 0.070 1.347) 1.537 3.384 ( 2.480 0.039 -0.201) 2.488 3.384 ( 2.480 0.039 0.201) 2.488 3.549 ( -4.706 0.175 -0.356) 4.722 3.549 ( -4.706 0.175 0.356) 4.722 3.858 ( 2.426 0.074 -0.593) 2.499 3.858 ( 2.426 0.074 0.593) 2.499 4.309 ( -1.481 0.092 -4.714) 4.942 4.309 ( -1.481 0.092 4.714) 4.942 4.437 ( -0.385 0.202 -3.936) 3.960 4.437 ( -0.385 0.202 3.936) 3.960 5.039 ( -0.601 0.316 -3.130) 3.203 5.039 ( -0.601 0.316 3.130) 3.203 ======================= Grid point 338 (98/129) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 0.907 -1.148 -0.990) 1.767 1.010 ( 0.907 -1.148 0.990) 1.767 1.166 ( -2.668 3.468 -3.788) 5.788 1.166 ( -2.668 3.468 3.788) 5.788 1.370 ( -2.427 -2.981 -1.950) 4.310 1.370 ( -2.427 -2.981 1.950) 4.310 1.491 ( 0.320 -0.080 -2.062) 2.088 1.491 ( 0.320 -0.080 2.062) 2.088 1.576 ( 0.803 0.207 -0.341) 0.897 1.576 ( 0.803 0.207 0.341) 0.897 1.738 ( 0.678 0.681 -2.553) 2.728 1.738 ( 0.678 0.681 2.553) 2.728 1.892 ( 0.719 0.001 -11.997) 12.019 1.892 ( 0.719 0.001 11.997) 12.019 2.093 ( 0.639 -0.098 -3.986) 4.038 2.093 ( 0.639 -0.098 3.986) 4.038 2.262 ( -0.085 0.028 -1.335) 1.338 2.262 ( -0.085 0.028 1.335) 1.338 2.611 ( -0.093 -0.014 -2.679) 2.681 2.611 ( -0.093 -0.014 2.679) 2.681 2.901 ( -0.241 -0.020 -2.195) 2.208 2.901 ( -0.241 -0.020 2.195) 2.208 3.115 ( -0.084 0.009 -1.141) 1.144 3.115 ( -0.084 0.009 1.141) 1.144 3.434 ( -0.166 -0.010 -2.459) 2.465 3.434 ( -0.167 -0.010 2.459) 2.465 3.476 ( 0.044 0.007 -3.704) 3.704 3.476 ( 0.044 0.007 3.704) 3.704 3.882 ( -0.037 0.002 -0.530) 0.531 3.882 ( -0.037 0.002 0.530) 0.531 4.292 ( -0.087 -0.003 -4.484) 4.484 4.292 ( -0.087 -0.003 4.484) 4.484 4.431 ( -0.156 0.005 -3.890) 3.893 4.431 ( -0.156 0.005 3.890) 3.893 5.030 ( -0.234 0.001 -3.278) 3.287 5.030 ( -0.234 0.001 3.278) 3.287 ======================= Grid point 340 (99/129) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -0.975 1.406 -1.245) 2.116 1.015 ( -0.975 1.406 1.245) 2.116 1.150 ( 1.140 -3.633 -4.130) 5.618 1.150 ( 1.140 -3.633 4.130) 5.618 1.296 ( -6.513 -4.394 -2.423) 8.221 1.296 ( -6.513 -4.394 2.423) 8.221 1.490 ( -0.444 -0.005 -1.607) 1.667 1.490 ( -0.444 -0.005 1.607) 1.667 1.577 ( -0.976 1.620 -2.213) 2.911 1.577 ( -0.976 1.620 2.213) 2.911 1.727 ( -0.812 1.053 -1.725) 2.178 1.727 ( -0.812 1.053 1.725) 2.178 1.906 ( 1.265 0.853 -11.276) 11.378 1.906 ( 1.265 0.853 11.276) 11.378 2.115 ( 1.262 1.242 -2.999) 3.483 2.115 ( 1.262 1.242 2.999) 3.483 2.215 ( -5.004 -0.029 -1.591) 5.251 2.215 ( -5.004 -0.029 1.591) 5.251 2.649 ( 3.816 -0.235 -2.717) 4.691 2.649 ( 3.816 -0.235 2.717) 4.691 2.868 ( -3.102 -0.328 -2.535) 4.019 2.868 ( -3.102 -0.328 2.535) 4.019 3.105 ( -0.712 -0.088 -1.312) 1.495 3.105 ( -0.712 -0.088 1.312) 1.495 3.382 ( -2.427 -0.072 -0.302) 2.447 3.382 ( -2.427 -0.072 0.302) 2.447 3.545 ( 4.251 -0.230 -0.452) 4.281 3.545 ( 4.251 -0.230 0.452) 4.281 3.856 ( -2.557 -0.092 -0.496) 2.607 3.856 ( -2.557 -0.092 0.496) 2.607 4.307 ( 1.371 -0.150 -4.606) 4.808 4.307 ( 1.371 -0.150 4.606) 4.808 4.432 ( 0.190 -0.263 -3.541) 3.556 4.432 ( 0.190 -0.263 3.541) 3.556 5.031 ( 0.220 -0.424 -2.979) 3.017 5.031 ( 0.220 -0.424 2.979) 3.017 ======================= Grid point 342 (100/129) ======================= q-point: (-0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -2.475 -0.633 -0.803) 2.678 0.978 ( -2.475 -0.633 0.803) 2.678 1.122 ( -8.153 -3.299 -2.921) 9.268 1.122 ( -8.153 -3.299 2.921) 9.268 1.268 ( 2.378 -5.688 -0.878) 6.227 1.268 ( 2.378 -5.688 0.878) 6.227 1.464 ( -2.677 0.411 -0.961) 2.873 1.464 ( -2.677 0.411 0.961) 2.873 1.527 ( -2.218 1.495 -0.829) 2.801 1.527 ( -2.218 1.495 0.829) 2.801 1.709 ( -0.813 1.038 -4.251) 4.450 1.709 ( -0.813 1.038 4.251) 4.450 1.931 ( 1.505 1.200 -6.871) 7.135 1.931 ( 1.505 1.200 6.871) 7.135 2.065 ( -10.248 0.070 -1.251) 10.324 2.065 ( -10.248 0.070 1.251) 10.324 2.107 ( -1.650 2.436 -5.562) 6.292 2.107 ( -1.650 2.436 5.562) 6.292 2.730 ( 3.085 -0.354 -2.479) 3.973 2.730 ( 3.085 -0.354 2.479) 3.973 2.805 ( -2.977 0.038 -2.315) 3.772 2.805 ( -2.977 0.038 2.315) 3.772 3.107 ( 1.478 -0.025 -1.822) 2.347 3.107 ( 1.478 -0.025 1.822) 2.347 3.361 ( 0.232 0.043 -0.289) 0.372 3.361 ( 0.232 0.043 0.289) 0.372 3.615 ( 2.645 -0.835 -1.470) 3.139 3.615 ( 2.645 -0.835 1.470) 3.139 3.799 ( -3.116 -0.240 -0.485) 3.163 3.799 ( -3.116 -0.240 0.485) 3.163 4.330 ( 0.451 -0.350 -3.537) 3.583 4.330 ( 0.451 -0.350 3.537) 3.583 4.445 ( 1.374 -0.267 -1.500) 2.052 4.445 ( 1.374 -0.267 1.500) 2.052 5.043 ( 0.804 -0.735 -2.241) 2.492 5.043 ( 0.804 -0.735 2.241) 2.492 ======================= Grid point 344 (101/129) ======================= q-point: (-0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -7.525 -3.797 -5.127) 9.866 0.908 ( -7.525 -3.797 5.127) 9.866 0.970 ( -6.786 0.640 -3.355) 7.598 0.970 ( -6.786 0.640 3.355) 7.598 1.338 ( 1.289 -2.106 -2.047) 3.208 1.338 ( 1.289 -2.106 2.047) 3.208 1.399 ( -2.902 -1.275 -0.915) 3.299 1.399 ( -2.902 -1.275 0.915) 3.299 1.505 ( -0.367 -1.043 -4.227) 4.369 1.505 ( -0.367 -1.043 4.227) 4.369 1.671 ( -3.297 0.294 -3.063) 4.510 1.671 ( -3.297 0.294 3.063) 4.510 1.814 ( -12.503 1.726 -1.534) 12.714 1.814 ( -12.503 1.726 1.534) 12.714 1.961 ( -1.233 0.461 -3.749) 3.973 1.961 ( -1.233 0.461 3.749) 3.973 2.044 ( -2.319 2.829 -9.475) 10.157 2.044 ( -2.319 2.829 9.475) 10.157 2.720 ( -3.008 0.311 -0.147) 3.028 2.720 ( -3.008 0.311 0.147) 3.028 2.773 ( -1.248 0.761 -0.395) 1.514 2.773 ( -1.248 0.761 0.395) 1.514 3.159 ( 2.969 -0.073 -2.288) 3.749 3.159 ( 2.969 -0.073 2.288) 3.749 3.401 ( 4.424 0.216 -0.067) 4.430 3.401 ( 4.424 0.216 0.067) 4.430 3.641 ( -0.784 -1.527 -3.148) 3.586 3.641 ( -0.784 -1.527 3.148) 3.586 3.759 ( -0.790 -0.176 -0.646) 1.036 3.759 ( -0.790 -0.176 0.646) 1.036 4.314 ( -2.511 -0.792 -0.357) 2.657 4.314 ( -2.511 -0.792 0.357) 2.657 4.490 ( 3.021 0.171 -3.928) 4.958 4.490 ( 3.021 0.171 3.928) 4.958 5.070 ( 1.660 -0.754 -1.105) 2.132 5.070 ( 1.660 -0.754 1.105) 2.132 ======================= Grid point 346 (102/129) ======================= q-point: (-0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -9.952 -2.117 -8.314) 13.139 0.742 ( -9.952 -2.117 8.314) 13.139 0.858 ( -5.324 2.958 -7.397) 9.582 0.858 ( -5.324 2.958 7.397) 9.582 1.309 ( -3.467 2.360 -2.917) 5.109 1.309 ( -3.467 2.360 2.917) 5.109 1.380 ( -3.075 -4.614 -1.562) 5.761 1.380 ( -3.075 -4.614 1.562) 5.761 1.487 ( -4.167 -0.953 -10.600) 11.429 1.487 ( -4.167 -0.953 10.600) 11.429 1.571 ( -3.752 -0.936 -0.607) 3.914 1.571 ( -3.752 -0.936 0.607) 3.914 1.637 ( -4.941 -0.225 -2.101) 5.374 1.637 ( -4.941 -0.225 2.101) 5.374 1.877 ( -4.812 2.680 -1.796) 5.794 1.877 ( -4.812 2.680 1.796) 5.794 2.043 ( 2.074 1.374 -8.871) 9.214 2.043 ( 2.074 1.374 8.871) 9.214 2.641 ( -5.059 0.517 -1.179) 5.221 2.641 ( -5.059 0.517 1.179) 5.221 2.745 ( -0.453 1.406 -0.795) 1.677 2.745 ( -0.453 1.406 0.795) 1.677 3.180 ( -1.296 -0.414 -0.074) 1.362 3.180 ( -1.296 -0.414 0.074) 1.362 3.510 ( 5.852 0.474 -0.961) 5.950 3.510 ( 5.852 0.474 0.961) 5.950 3.625 ( -0.305 -1.874 -3.092) 3.629 3.625 ( -0.305 -1.874 3.092) 3.629 3.765 ( 0.930 0.073 -1.828) 2.053 3.765 ( 0.930 0.073 1.828) 2.053 4.246 ( -5.122 -1.119 -2.467) 5.794 4.246 ( -5.122 -1.119 2.467) 5.794 4.545 ( 2.753 0.557 -7.367) 7.884 4.545 ( 2.753 0.557 7.367) 7.884 5.114 ( 2.532 -0.475 -0.239) 2.588 5.114 ( 2.532 -0.475 0.239) 2.588 ======================= Grid point 348 (103/129) ======================= q-point: (-0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -6.429 1.240 -9.510) 11.546 0.584 ( -6.429 1.240 9.510) 11.546 0.738 ( -5.100 3.487 -10.582) 12.253 0.738 ( -5.100 3.487 10.582) 12.253 1.179 ( -7.145 1.330 -7.936) 10.761 1.179 ( -7.145 1.330 7.936) 10.761 1.312 ( -4.383 -1.598 -2.130) 5.129 1.312 ( -4.383 -1.598 2.130) 5.129 1.445 ( -0.220 0.514 -10.972) 10.986 1.445 ( -0.220 0.514 10.972) 10.986 1.544 ( -1.913 -1.098 -1.094) 2.463 1.544 ( -1.913 -1.098 1.094) 2.463 1.592 ( -0.489 -2.840 -2.777) 4.002 1.592 ( -0.489 -2.840 2.777) 4.002 1.807 ( -1.185 1.864 -3.108) 3.813 1.807 ( -1.185 1.864 3.108) 3.813 2.079 ( 2.033 1.015 -8.239) 8.547 2.079 ( 2.033 1.015 8.239) 8.547 2.544 ( -4.216 0.180 -1.141) 4.371 2.544 ( -4.216 0.180 1.141) 4.371 2.757 ( 2.485 0.980 -0.481) 2.715 2.757 ( 2.485 0.980 0.481) 2.715 3.112 ( -5.774 -0.774 -3.131) 6.614 3.112 ( -5.774 -0.774 3.131) 6.614 3.565 ( 1.132 0.244 -0.340) 1.207 3.565 ( 1.132 0.244 0.340) 1.207 3.693 ( 4.892 -1.344 -2.855) 5.822 3.693 ( 4.892 -1.344 2.855) 5.822 3.787 ( 1.776 0.097 -1.795) 2.527 3.787 ( 1.776 0.097 1.795) 2.527 4.133 ( -7.050 -0.838 -2.596) 7.560 4.133 ( -7.050 -0.838 2.596) 7.560 4.582 ( 1.457 0.683 -8.871) 9.016 4.582 ( 1.457 0.683 8.871) 9.016 5.163 ( 2.223 -0.172 -1.672) 2.787 5.163 ( 2.223 -0.172 1.672) 2.787 ======================= Grid point 350 (104/129) ======================= q-point: (-0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -0.000 2.563 -10.907) 11.204 0.507 ( -0.000 2.563 10.907) 11.204 0.667 ( -0.000 2.231 -12.337) 12.537 0.667 ( -0.000 2.231 12.337) 12.537 1.098 ( -0.000 1.306 -11.975) 12.046 1.098 ( -0.000 1.306 11.975) 12.046 1.267 ( 0.000 -0.806 -3.113) 3.215 1.267 ( 0.000 -0.806 3.113) 3.215 1.443 ( -0.000 0.546 -12.686) 12.698 1.443 ( -0.000 0.546 12.686) 12.698 1.524 ( 0.000 -0.401 -0.584) 0.709 1.524 ( 0.000 -0.401 0.584) 0.709 1.611 ( 0.000 -2.774 -2.434) 3.690 1.611 ( 0.000 -2.774 2.434) 3.690 1.793 ( -0.000 1.173 -3.396) 3.592 1.793 ( -0.000 1.173 3.396) 3.592 2.098 ( -0.000 0.514 -7.860) 7.877 2.098 ( -0.000 0.514 7.860) 7.877 2.501 ( 0.000 -0.041 -0.959) 0.960 2.501 ( 0.000 -0.041 0.959) 0.960 2.801 ( -0.000 0.128 -0.016) 0.129 2.801 ( -0.000 0.128 0.016) 0.129 3.031 ( 0.000 -0.407 -4.156) 4.175 3.031 ( 0.000 -0.407 4.156) 4.175 3.576 ( -0.000 0.256 -0.874) 0.911 3.576 ( -0.000 0.256 0.874) 0.911 3.745 ( 0.000 -0.512 -3.336) 3.375 3.745 ( 0.000 -0.512 3.336) 3.375 3.832 ( 0.000 -1.032 -1.961) 2.216 3.832 ( 0.000 -1.032 1.961) 2.216 4.038 ( -0.000 0.072 -0.462) 0.468 4.038 ( -0.000 0.072 0.462) 0.468 4.593 ( -0.000 0.550 -9.160) 9.176 4.593 ( -0.000 0.550 9.160) 9.176 5.187 ( 0.000 -0.086 -2.631) 2.633 5.187 ( 0.000 -0.086 2.631) 2.633 ======================= Grid point 356 (105/129) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 1.614 -0.000 -1.588) 2.264 0.990 ( 1.614 -0.000 1.588) 2.264 1.210 ( 7.945 -0.000 -3.655) 8.745 1.210 ( 7.945 -0.000 3.655) 8.745 1.341 ( 1.745 -0.000 -0.387) 1.787 1.341 ( 1.745 -0.000 0.387) 1.787 1.444 ( 0.482 -0.000 -0.248) 0.542 1.444 ( 0.482 -0.000 0.248) 0.542 1.552 ( -0.297 0.000 -0.081) 0.308 1.552 ( -0.297 0.000 0.081) 0.308 1.672 ( 0.632 -0.000 -3.189) 3.251 1.672 ( 0.632 -0.000 3.189) 3.251 1.889 ( -0.341 0.000 -4.043) 4.057 1.889 ( -0.341 0.000 4.043) 4.057 2.059 ( 9.238 -0.000 -7.818) 12.102 2.059 ( 9.238 -0.000 7.818) 12.102 2.071 ( 3.001 -0.000 -3.666) 4.737 2.071 ( 3.001 -0.000 3.666) 4.737 2.736 ( -2.845 0.000 -2.475) 3.771 2.736 ( -2.845 0.000 2.475) 3.771 2.804 ( 3.764 -0.000 -2.372) 4.449 2.804 ( 3.764 -0.000 2.372) 4.449 3.107 ( -1.440 0.000 -1.897) 2.381 3.107 ( -1.440 0.000 1.897) 2.381 3.360 ( -0.076 0.000 -0.232) 0.244 3.360 ( -0.076 0.000 0.232) 0.244 3.631 ( -3.347 0.000 -1.950) 3.874 3.631 ( -3.347 0.000 1.950) 3.874 3.804 ( 3.036 -0.000 -0.657) 3.107 3.804 ( 3.036 -0.000 0.657) 3.107 4.336 ( -0.807 0.000 -4.118) 4.196 4.336 ( -0.807 0.000 4.118) 4.196 4.451 ( -1.096 0.000 -2.547) 2.772 4.451 ( -1.096 0.000 2.547) 2.772 5.058 ( -0.997 0.000 -2.491) 2.683 5.058 ( -0.997 0.000 2.491) 2.683 ======================= Grid point 358 (106/129) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -0.414 -0.056 -1.270) 1.337 0.996 ( -0.414 -0.056 1.270) 1.337 1.278 ( -0.196 2.312 -1.680) 2.865 1.278 ( -0.196 2.312 1.680) 2.865 1.355 ( -0.312 -0.288 -2.017) 2.061 1.355 ( -0.312 -0.288 2.017) 2.061 1.468 ( 1.565 -0.529 -1.136) 2.005 1.468 ( 1.565 -0.529 1.136) 2.005 1.561 ( 0.731 0.072 -0.824) 1.104 1.561 ( 0.731 0.072 0.824) 1.104 1.703 ( 2.770 -0.232 -1.670) 3.243 1.703 ( 2.770 -0.232 1.670) 3.243 1.875 ( -0.238 -0.456 -9.725) 9.739 1.875 ( -0.238 -0.456 9.725) 9.739 2.088 ( -0.133 -0.244 -6.753) 6.759 2.088 ( -0.133 -0.244 6.753) 6.759 2.214 ( 5.453 -0.058 -2.094) 5.842 2.214 ( 5.453 -0.058 2.094) 5.842 2.655 ( -4.185 0.070 -2.499) 4.874 2.655 ( -4.185 0.070 2.499) 4.874 2.875 ( 3.011 0.083 -2.438) 3.875 2.875 ( 3.011 0.083 2.438) 3.875 3.107 ( 0.748 0.026 -1.354) 1.547 3.107 ( 0.748 0.026 1.354) 1.547 3.384 ( 2.494 0.013 -0.173) 2.500 3.384 ( 2.494 0.013 0.173) 2.500 3.551 ( -4.828 0.065 -0.331) 4.839 3.551 ( -4.828 0.065 0.331) 4.839 3.858 ( 2.391 0.028 -0.618) 2.470 3.858 ( 2.391 0.028 0.618) 2.470 4.310 ( -1.505 0.032 -4.735) 4.968 4.310 ( -1.505 0.032 4.735) 4.968 4.438 ( -0.439 0.075 -4.033) 4.057 4.438 ( -0.439 0.075 4.033) 4.057 5.041 ( -0.705 0.116 -3.167) 3.247 5.041 ( -0.705 0.116 3.167) 3.247 ======================= Grid point 360 (107/129) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.944 -0.880 -0.889) 1.567 0.999 ( 0.944 -0.880 0.889) 1.567 1.210 ( -3.896 4.955 -2.858) 6.921 1.210 ( -3.896 4.955 2.858) 6.921 1.330 ( -4.032 -4.702 -3.114) 6.933 1.330 ( -4.032 -4.702 3.114) 6.933 1.490 ( 0.410 -0.026 -2.601) 2.633 1.490 ( 0.410 -0.026 2.601) 2.633 1.578 ( 1.456 0.162 -0.268) 1.490 1.578 ( 1.456 0.162 0.268) 1.490 1.745 ( 0.955 0.636 -1.656) 2.014 1.745 ( 0.955 0.636 1.656) 2.014 1.892 ( 1.274 0.002 -11.888) 11.956 1.892 ( 1.274 0.002 11.888) 11.956 2.092 ( 1.090 -0.095 -5.145) 5.260 2.092 ( 1.090 -0.095 5.145) 5.260 2.262 ( -0.122 0.026 -0.772) 0.782 2.262 ( -0.122 0.026 0.772) 0.782 2.611 ( -0.165 -0.014 -2.687) 2.692 2.611 ( -0.165 -0.014 2.687) 2.692 2.901 ( -0.418 -0.020 -2.202) 2.242 2.901 ( -0.418 -0.020 2.202) 2.242 3.115 ( -0.146 0.009 -1.149) 1.158 3.115 ( -0.146 0.009 1.149) 1.158 3.434 ( -0.287 -0.010 -2.455) 2.472 3.434 ( -0.287 -0.010 2.455) 2.472 3.476 ( 0.075 0.007 -3.698) 3.699 3.476 ( 0.075 0.007 3.698) 3.699 3.882 ( -0.064 0.002 -0.530) 0.533 3.882 ( -0.064 0.002 0.530) 0.533 4.292 ( -0.150 -0.003 -4.476) 4.479 4.292 ( -0.150 -0.003 4.476) 4.479 4.431 ( -0.270 0.005 -3.885) 3.895 4.431 ( -0.270 0.005 3.885) 3.895 5.030 ( -0.406 0.001 -3.278) 3.303 5.030 ( -0.406 0.001 3.278) 3.303 ======================= Grid point 362 (108/129) ======================= q-point: (-0.58 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.351 1.035 -0.981) 1.468 1.028 ( 0.351 1.035 0.981) 1.468 1.126 ( -2.031 -0.917 -4.502) 5.023 1.126 ( -2.031 -0.917 4.502) 5.023 1.249 ( -6.545 -4.822 -3.200) 8.737 1.249 ( -6.545 -4.822 3.200) 8.737 1.488 ( -0.551 -0.172 -1.548) 1.652 1.488 ( -0.551 -0.172 1.548) 1.652 1.593 ( -0.371 1.400 -2.767) 3.123 1.593 ( -0.371 1.400 2.767) 3.123 1.737 ( -0.865 0.790 -1.812) 2.157 1.737 ( -0.865 0.790 1.812) 2.157 1.912 ( 1.292 0.441 -12.144) 12.220 1.912 ( 1.292 0.441 12.144) 12.220 2.126 ( 1.846 0.912 -3.010) 3.647 2.126 ( 1.846 0.912 3.010) 3.647 2.215 ( -4.921 -0.030 -1.483) 5.139 2.215 ( -4.921 -0.030 1.483) 5.139 2.647 ( 3.688 -0.166 -2.789) 4.627 2.647 ( 3.688 -0.166 2.789) 4.627 2.865 ( -3.113 -0.246 -2.561) 4.039 2.865 ( -3.113 -0.246 2.561) 4.039 3.104 ( -0.708 -0.062 -1.290) 1.472 3.104 ( -0.708 -0.062 1.290) 1.472 3.382 ( -2.404 -0.059 -0.348) 2.430 3.382 ( -2.404 -0.059 0.348) 2.430 3.543 ( 4.041 -0.165 -0.497) 4.075 3.543 ( 4.041 -0.165 0.497) 4.075 3.855 ( -2.618 -0.064 -0.449) 2.657 3.855 ( -2.618 -0.064 0.449) 2.657 4.305 ( 1.310 -0.118 -4.538) 4.725 4.305 ( 1.310 -0.118 4.538) 4.725 4.429 ( 0.101 -0.187 -3.338) 3.344 4.429 ( 0.101 -0.187 3.338) 3.344 5.027 ( 0.047 -0.308 -2.899) 2.916 5.027 ( 0.047 -0.308 2.899) 2.916 ======================= Grid point 364 (109/129) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -4.651 -0.641 -1.698) 4.993 0.972 ( -4.651 -0.641 1.698) 4.993 1.096 ( -6.072 -1.865 -1.688) 6.573 1.096 ( -6.072 -1.865 1.688) 6.573 1.211 ( 2.162 -5.480 -1.306) 6.034 1.211 ( 2.162 -5.480 1.306) 6.034 1.466 ( -2.215 0.008 -1.539) 2.697 1.466 ( -2.215 0.008 1.539) 2.697 1.545 ( -2.940 1.754 -2.015) 3.973 1.545 ( -2.940 1.754 2.015) 3.973 1.719 ( -0.876 0.923 -3.801) 4.008 1.719 ( -0.876 0.923 3.801) 4.008 1.939 ( 1.525 0.469 -8.540) 8.688 1.939 ( 1.525 0.469 8.540) 8.688 2.065 ( -10.292 -0.065 -0.892) 10.331 2.065 ( -10.292 -0.065 0.892) 10.331 2.132 ( -1.184 2.288 -4.737) 5.392 2.132 ( -1.184 2.288 4.737) 5.392 2.726 ( 3.174 -0.330 -2.462) 4.031 2.726 ( 3.174 -0.330 2.462) 4.031 2.805 ( -2.593 0.044 -2.277) 3.451 2.805 ( -2.593 0.044 2.277) 3.451 3.106 ( 1.499 -0.024 -1.776) 2.324 3.106 ( 1.499 -0.024 1.776) 2.324 3.361 ( 0.318 0.034 -0.315) 0.448 3.361 ( 0.318 0.034 0.315) 0.448 3.607 ( 2.304 -0.714 -1.224) 2.705 3.607 ( 2.304 -0.714 1.224) 2.705 3.797 ( -3.177 -0.213 -0.405) 3.210 3.797 ( -3.177 -0.213 0.405) 3.210 4.327 ( 0.263 -0.331 -3.230) 3.258 4.327 ( 0.263 -0.331 3.230) 3.258 4.443 ( 1.519 -0.216 -0.924) 1.791 4.443 ( 1.519 -0.216 0.924) 1.791 5.037 ( 0.718 -0.625 -2.076) 2.284 5.037 ( 0.718 -0.625 2.076) 2.284 ======================= Grid point 366 (110/129) ======================= q-point: (-0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -8.081 -4.131 -6.378) 11.093 0.866 ( -8.081 -4.131 6.378) 11.093 0.985 ( -4.658 1.973 -4.549) 6.803 0.985 ( -4.658 1.973 4.549) 6.803 1.292 ( 2.133 -5.797 -1.983) 6.487 1.292 ( 2.133 -5.797 1.983) 6.487 1.403 ( -3.432 1.149 -1.823) 4.053 1.403 ( -3.432 1.149 1.823) 4.053 1.501 ( -1.163 -0.001 -4.313) 4.467 1.501 ( -1.163 -0.001 4.313) 4.467 1.675 ( -3.873 0.549 -2.601) 4.697 1.675 ( -3.873 0.549 2.601) 4.697 1.826 ( -12.788 0.692 -0.229) 12.809 1.826 ( -12.788 0.692 0.229) 12.809 1.965 ( -0.218 0.264 -4.880) 4.892 1.965 ( -0.218 0.264 4.880) 4.892 2.074 ( -2.644 3.020 -8.224) 9.151 2.074 ( -2.644 3.020 8.224) 9.151 2.723 ( -2.677 0.253 -0.294) 2.705 2.723 ( -2.677 0.253 0.294) 2.705 2.781 ( -0.784 0.765 -0.227) 1.119 2.781 ( -0.784 0.765 0.227) 1.119 3.159 ( 2.893 -0.070 -2.233) 3.655 3.159 ( 2.893 -0.070 2.233) 3.655 3.403 ( 4.516 0.203 -0.132) 4.522 3.403 ( 4.516 0.203 0.132) 4.522 3.626 ( -1.150 -1.495 -2.401) 3.053 3.626 ( -1.150 -1.495 2.401) 3.053 3.757 ( -0.701 -0.220 -0.668) 0.993 3.757 ( -0.701 -0.220 0.668) 0.993 4.306 ( -2.765 -0.798 -0.342) 2.899 4.306 ( -2.765 -0.798 0.342) 2.899 4.491 ( 3.271 0.166 -4.543) 5.601 4.491 ( 3.271 0.166 4.543) 5.601 5.063 ( 1.732 -0.718 -0.949) 2.101 5.063 ( 1.732 -0.718 0.949) 2.101 ======================= Grid point 368 (111/129) ======================= q-point: (-0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -8.047 -1.798 -7.768) 11.328 0.722 ( -8.047 -1.798 7.768) 11.328 0.891 ( -4.293 3.663 -6.720) 8.775 0.891 ( -4.293 3.663 6.720) 8.775 1.317 ( -3.472 -4.112 -3.314) 6.321 1.317 ( -3.472 -4.112 3.314) 6.321 1.342 ( -2.705 0.521 -2.649) 3.822 1.342 ( -2.705 0.521 2.649) 3.822 1.480 ( -2.429 -0.585 -9.257) 9.588 1.480 ( -2.429 -0.585 9.257) 9.588 1.561 ( -5.240 -1.007 -1.169) 5.463 1.561 ( -5.240 -1.007 1.169) 5.463 1.636 ( -6.350 0.022 -1.345) 6.491 1.636 ( -6.350 0.022 1.345) 6.491 1.903 ( -4.536 2.507 -0.873) 5.255 1.903 ( -4.536 2.507 0.873) 5.255 2.058 ( 1.787 1.497 -9.299) 9.586 2.058 ( 1.787 1.497 9.299) 9.586 2.646 ( -5.070 0.595 -1.449) 5.306 2.646 ( -5.070 0.595 1.449) 5.306 2.761 ( -0.219 1.608 -0.845) 1.829 2.761 ( -0.219 1.608 0.845) 1.829 3.176 ( -1.641 -0.476 -0.080) 1.710 3.176 ( -1.641 -0.476 0.080) 1.710 3.515 ( 6.079 0.542 -0.747) 6.149 3.515 ( 6.079 0.542 0.747) 6.149 3.604 ( -0.559 -2.194 -2.051) 3.055 3.604 ( -0.559 -2.194 2.051) 3.055 3.766 ( 1.093 0.056 -1.907) 2.199 3.766 ( 1.093 0.056 1.907) 2.199 4.234 ( -5.250 -1.213 -1.957) 5.733 4.234 ( -5.250 -1.213 1.957) 5.733 4.551 ( 2.934 0.594 -7.735) 8.294 4.551 ( 2.934 0.594 7.735) 8.294 5.109 ( 2.732 -0.464 -0.193) 2.778 5.109 ( 2.732 -0.464 0.193) 2.778 ======================= Grid point 370 (112/129) ======================= q-point: (-0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -4.298 2.126 -8.007) 9.332 0.600 ( -4.298 2.126 8.007) 9.332 0.780 ( -4.961 4.789 -9.225) 11.517 0.780 ( -4.961 4.789 9.225) 11.517 1.192 ( -6.837 1.027 -6.547) 9.522 1.192 ( -6.837 1.027 6.547) 9.522 1.293 ( -3.652 -2.072 -2.004) 4.652 1.293 ( -3.652 -2.072 2.004) 4.652 1.450 ( -0.015 0.420 -9.665) 9.674 1.450 ( -0.015 0.420 9.665) 9.674 1.531 ( -1.331 -1.497 -1.587) 2.556 1.531 ( -1.331 -1.497 1.587) 2.556 1.563 ( -1.634 -2.689 -1.696) 3.575 1.563 ( -1.634 -2.689 1.696) 3.575 1.826 ( -1.856 1.884 -2.067) 3.356 1.826 ( -1.856 1.884 2.067) 3.356 2.091 ( 1.931 1.281 -8.538) 8.847 2.091 ( 1.931 1.281 8.538) 8.847 2.547 ( -4.448 0.280 -1.255) 4.630 2.547 ( -4.448 0.280 1.255) 4.630 2.769 ( 2.017 1.323 -0.528) 2.469 2.769 ( 2.017 1.323 0.528) 2.469 3.103 ( -5.793 -0.960 -2.734) 6.477 3.103 ( -5.793 -0.960 2.734) 6.477 3.567 ( 1.090 0.160 -0.230) 1.126 3.567 ( 1.090 0.160 0.230) 1.126 3.677 ( 4.975 -1.762 -3.709) 6.450 3.677 ( 4.975 -1.762 3.709) 6.450 3.789 ( 1.521 0.195 -2.067) 2.573 3.789 ( 1.521 0.195 2.067) 2.573 4.124 ( -6.628 -0.966 -1.900) 6.962 4.124 ( -6.628 -0.966 1.900) 6.962 4.590 ( 1.538 0.850 -9.044) 9.213 4.590 ( 1.538 0.850 9.044) 9.213 5.162 ( 2.363 -0.099 -1.249) 2.675 5.162 ( 2.363 -0.099 1.249) 2.675 ======================= Grid point 372 (113/129) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -0.000 4.363 -8.864) 9.880 0.542 ( -0.000 4.363 8.864) 9.880 0.698 ( -0.000 3.936 -11.380) 12.042 0.698 ( -0.000 3.936 11.380) 12.042 1.116 ( -0.000 2.169 -10.074) 10.305 1.116 ( -0.000 2.169 10.074) 10.305 1.256 ( 0.000 -1.546 -2.912) 3.297 1.256 ( 0.000 -1.546 2.912) 3.297 1.450 ( -0.000 0.894 -11.896) 11.930 1.450 ( -0.000 0.894 11.896) 11.930 1.518 ( 0.000 -0.699 -1.000) 1.221 1.518 ( 0.000 -0.699 1.000) 1.221 1.575 ( 0.000 -4.171 -3.674) 5.558 1.575 ( 0.000 -4.171 3.674) 5.558 1.806 ( -0.000 1.244 -2.466) 2.762 1.806 ( -0.000 1.244 2.466) 2.762 2.106 ( -0.000 1.033 -8.256) 8.320 2.106 ( -0.000 1.033 8.256) 8.320 2.501 ( 0.000 -0.067 -0.939) 0.942 2.501 ( 0.000 -0.067 0.939) 0.942 2.803 ( -0.000 0.220 -0.028) 0.222 2.803 ( -0.000 0.220 0.028) 0.222 3.026 ( 0.000 -0.509 -3.515) 3.552 3.026 ( 0.000 -0.509 3.515) 3.552 3.579 ( -0.000 0.317 -0.650) 0.723 3.579 ( -0.000 0.317 0.650) 0.723 3.736 ( 0.000 -1.243 -3.979) 4.169 3.736 ( 0.000 -1.243 3.979) 4.169 3.821 ( 0.000 -1.142 -2.301) 2.569 3.821 ( 0.000 -1.142 2.301) 2.569 4.039 ( -0.000 0.125 -0.466) 0.482 4.039 ( -0.000 0.125 0.466) 0.482 4.600 ( -0.000 0.876 -9.278) 9.319 4.600 ( -0.000 0.876 9.278) 9.319 5.186 ( 0.000 -0.014 -2.111) 2.111 5.186 ( 0.000 -0.014 2.111) 2.111 ======================= Grid point 382 (114/129) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 0.850 -0.000 -0.716) 1.111 0.995 ( 0.850 -0.000 0.716) 1.111 1.248 ( -3.864 0.000 -0.498) 3.896 1.248 ( -3.864 0.000 0.498) 3.896 1.293 ( -4.919 0.000 -5.194) 7.153 1.293 ( -4.919 0.000 5.194) 7.153 1.490 ( 0.400 -0.000 -2.777) 2.805 1.490 ( 0.400 -0.000 2.777) 2.805 1.579 ( 1.719 -0.000 -0.100) 1.722 1.579 ( 1.719 -0.000 0.100) 1.722 1.749 ( 0.988 -0.000 -0.308) 1.035 1.749 ( 0.988 -0.000 0.308) 1.035 1.892 ( 1.487 -0.000 -11.828) 11.921 1.892 ( 1.487 -0.000 11.828) 11.921 2.091 ( 1.248 -0.000 -5.637) 5.773 2.091 ( 1.248 -0.000 5.637) 5.773 2.262 ( -0.128 0.000 -0.105) 0.165 2.262 ( -0.128 0.000 0.105) 0.165 2.611 ( -0.192 0.000 -2.691) 2.698 2.611 ( -0.192 0.000 2.691) 2.698 2.901 ( -0.483 0.000 -2.206) 2.258 2.901 ( -0.483 0.000 2.206) 2.258 3.115 ( -0.169 0.000 -1.153) 1.166 3.115 ( -0.169 0.000 1.153) 1.166 3.434 ( -0.331 0.000 -2.453) 2.475 3.434 ( -0.331 0.000 2.453) 2.475 3.476 ( 0.086 -0.000 -3.695) 3.696 3.476 ( 0.086 -0.000 3.695) 3.696 3.882 ( -0.074 0.000 -0.530) 0.535 3.882 ( -0.074 0.000 0.530) 0.535 4.292 ( -0.173 0.000 -4.472) 4.476 4.292 ( -0.173 0.000 4.472) 4.476 4.431 ( -0.312 0.000 -3.883) 3.895 4.431 ( -0.312 0.000 3.883) 3.895 5.030 ( -0.469 0.000 -3.278) 3.312 5.030 ( -0.469 0.000 3.278) 3.312 ======================= Grid point 384 (115/129) ======================= q-point: (-0.67 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 2.510 0.107 -0.454) 2.553 1.034 ( 2.510 0.107 0.454) 2.553 1.131 ( -6.470 1.208 -3.477) 7.444 1.131 ( -6.470 1.208 3.477) 7.444 1.207 ( -5.250 -3.008 -3.938) 7.220 1.207 ( -5.250 -3.008 3.938) 7.220 1.487 ( -0.599 -0.076 -1.525) 1.641 1.487 ( -0.599 -0.076 1.525) 1.641 1.603 ( -0.055 0.534 -2.982) 3.030 1.603 ( -0.055 0.534 2.982) 3.030 1.742 ( -0.919 0.298 -0.814) 1.264 1.742 ( -0.919 0.298 0.814) 1.264 1.915 ( 1.237 0.125 -12.692) 12.753 1.915 ( 1.237 0.125 12.692) 12.753 2.132 ( 2.182 0.322 -3.276) 3.950 2.132 ( 2.182 0.322 3.276) 3.950 2.215 ( -4.874 -0.003 -0.968) 4.969 2.215 ( -4.874 -0.003 0.968) 4.969 2.646 ( 3.617 -0.060 -2.829) 4.592 2.646 ( 3.617 -0.060 2.829) 4.592 2.863 ( -3.115 -0.091 -2.574) 4.041 2.863 ( -3.115 -0.091 2.574) 4.041 3.103 ( -0.707 -0.022 -1.275) 1.458 3.103 ( -0.707 -0.022 1.275) 1.458 3.381 ( -2.392 -0.023 -0.374) 2.421 3.381 ( -2.392 -0.023 0.374) 2.421 3.542 ( 3.921 -0.060 -0.523) 3.956 3.542 ( 3.921 -0.060 0.523) 3.956 3.855 ( -2.652 -0.023 -0.420) 2.685 3.855 ( -2.652 -0.023 0.420) 2.685 4.304 ( 1.272 -0.045 -4.493) 4.670 4.304 ( 1.272 -0.045 4.493) 4.670 4.428 ( 0.052 -0.067 -3.214) 3.215 4.428 ( 0.052 -0.067 3.214) 3.215 5.025 ( -0.052 -0.112 -2.850) 2.853 5.025 ( -0.052 -0.112 2.850) 2.853 ======================= Grid point 386 (116/129) ======================= q-point: (-0.58 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -7.354 -0.473 -3.918) 8.345 0.966 ( -7.354 -0.473 3.918) 8.345 1.086 ( -3.269 -0.194 -2.201) 3.946 1.086 ( -3.269 -0.194 2.201) 3.946 1.164 ( 1.770 -3.793 -1.302) 4.383 1.164 ( 1.770 -3.793 1.302) 4.383 1.465 ( -1.894 -0.029 -2.065) 2.803 1.465 ( -1.894 -0.029 2.065) 2.803 1.559 ( -3.449 0.979 -2.868) 4.592 1.559 ( -3.449 0.979 2.868) 4.592 1.727 ( -0.812 0.640 -2.772) 2.959 1.727 ( -0.812 0.640 2.772) 2.959 1.941 ( 1.438 0.083 -9.674) 9.781 1.941 ( 1.438 0.083 9.674) 9.781 2.064 ( -10.300 -0.082 -1.100) 10.359 2.064 ( -10.300 -0.082 1.100) 10.359 2.150 ( -0.824 1.345 -4.084) 4.378 2.150 ( -0.824 1.345 4.084) 4.378 2.724 ( 3.223 -0.201 -2.442) 4.049 2.724 ( 3.223 -0.201 2.442) 4.049 2.806 ( -2.316 0.030 -2.245) 3.226 2.806 ( -2.316 0.030 2.245) 3.226 3.106 ( 1.515 -0.015 -1.738) 2.306 3.106 ( 1.515 -0.015 1.738) 2.306 3.361 ( 0.385 0.018 -0.333) 0.509 3.361 ( 0.385 0.018 0.333) 0.509 3.602 ( 2.057 -0.408 -1.040) 2.341 3.602 ( 2.057 -0.408 1.040) 2.341 3.795 ( -3.230 -0.125 -0.347) 3.251 3.795 ( -3.230 -0.125 0.347) 3.251 4.324 ( 0.123 -0.203 -3.002) 3.012 4.324 ( 0.123 -0.203 3.002) 3.012 4.441 ( 1.626 -0.118 -0.418) 1.682 4.441 ( 1.626 -0.118 0.418) 1.682 5.032 ( 0.660 -0.356 -1.933) 2.073 5.032 ( 0.660 -0.356 1.933) 2.073 ======================= Grid point 388 (117/129) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -7.751 -2.878 -6.565) 10.557 0.830 ( -7.751 -2.878 6.565) 10.557 1.006 ( -3.650 2.075 -4.031) 5.820 1.006 ( -3.650 2.075 4.031) 5.820 1.237 ( 2.021 -4.916 -2.159) 5.737 1.237 ( 2.021 -4.916 2.159) 5.737 1.414 ( -2.890 0.930 -3.048) 4.302 1.414 ( -2.890 0.930 3.048) 4.302 1.501 ( -2.000 -0.060 -4.291) 4.735 1.501 ( -2.000 -0.060 4.291) 4.735 1.682 ( -4.242 0.710 -1.978) 4.734 1.682 ( -4.242 0.710 1.978) 4.734 1.830 ( -12.844 0.128 -0.645) 12.861 1.830 ( -12.844 0.128 0.645) 12.861 1.967 ( 0.372 0.130 -5.523) 5.537 1.967 ( 0.372 0.130 5.523) 5.537 2.100 ( -2.897 2.206 -7.402) 8.249 2.100 ( -2.897 2.206 7.402) 8.249 2.725 ( -2.391 0.149 -0.532) 2.454 2.725 ( -2.391 0.149 0.532) 2.454 2.788 ( -0.381 0.560 -0.106) 0.685 2.788 ( -0.381 0.560 0.106) 0.685 3.158 ( 2.832 -0.049 -2.185) 3.577 3.158 ( 2.832 -0.049 2.185) 3.577 3.405 ( 4.571 0.137 -0.182) 4.577 3.405 ( 4.571 0.137 0.182) 4.577 3.613 ( -1.458 -1.075 -1.724) 2.501 3.613 ( -1.458 -1.075 1.724) 2.501 3.755 ( -0.631 -0.184 -0.705) 0.964 3.755 ( -0.631 -0.184 0.705) 0.964 4.299 ( -2.962 -0.588 -0.271) 3.032 4.299 ( -2.962 -0.588 0.271) 3.032 4.493 ( 3.471 0.119 -4.993) 6.082 4.493 ( 3.471 0.119 4.993) 6.082 5.056 ( 1.808 -0.504 -0.749) 2.021 5.056 ( 1.808 -0.504 0.749) 2.021 ======================= Grid point 390 (118/129) ======================= q-point: (-0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -6.043 -1.105 -6.836) 9.190 0.707 ( -6.043 -1.105 6.836) 9.190 0.929 ( -3.328 3.732 -6.083) 7.874 0.929 ( -3.328 3.732 6.083) 7.874 1.261 ( -2.482 -5.652 -3.201) 6.953 1.261 ( -2.482 -5.652 3.201) 6.953 1.360 ( -2.928 2.105 -4.567) 5.819 1.360 ( -2.928 2.105 4.567) 5.819 1.472 ( -2.276 -1.234 -6.575) 7.066 1.472 ( -2.276 -1.234 6.575) 7.066 1.552 ( -6.398 -0.757 -1.674) 6.657 1.552 ( -6.398 -0.757 1.674) 6.657 1.639 ( -6.730 0.587 -1.835) 7.000 1.639 ( -6.730 0.587 1.835) 7.000 1.925 ( -4.229 1.806 -0.612) 4.639 1.925 ( -4.229 1.806 0.612) 4.639 2.072 ( 1.286 1.229 -9.995) 10.152 2.072 ( 1.286 1.229 9.995) 10.152 2.652 ( -5.048 0.502 -1.709) 5.353 2.652 ( -5.048 0.502 1.709) 5.353 2.776 ( 0.010 1.389 -0.863) 1.635 2.776 ( 0.010 1.389 0.863) 1.635 3.171 ( -1.984 -0.411 -0.056) 2.027 3.171 ( -1.984 -0.411 0.056) 2.027 3.521 ( 6.436 0.446 -0.641) 6.483 3.521 ( 6.436 0.446 0.641) 6.483 3.583 ( -0.955 -1.907 -1.169) 2.432 3.583 ( -0.955 -1.907 1.169) 2.432 3.766 ( 1.269 0.027 -1.993) 2.363 3.766 ( 1.269 0.027 1.993) 2.363 4.223 ( -5.324 -0.989 -1.520) 5.624 4.223 ( -5.324 -0.989 1.520) 5.624 4.556 ( 3.094 0.477 -8.029) 8.618 4.556 ( 3.094 0.477 8.029) 8.618 5.105 ( 2.960 -0.334 -0.250) 2.989 5.105 ( 2.960 -0.334 0.250) 2.989 ======================= Grid point 392 (119/129) ======================= q-point: (-0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -2.147 2.570 -5.892) 6.778 0.624 ( -2.146 2.570 5.892) 6.778 0.830 ( -4.771 5.137 -7.967) 10.612 0.830 ( -4.771 5.137 7.967) 10.612 1.193 ( -5.243 -1.115 -5.564) 7.725 1.193 ( -5.243 -1.115 5.564) 7.725 1.276 ( -3.941 -0.866 -2.463) 4.727 1.276 ( -3.941 -0.866 2.463) 4.727 1.451 ( 0.275 -0.441 -6.616) 6.636 1.451 ( 0.275 -0.441 6.616) 6.636 1.513 ( -0.958 -2.041 -6.889) 7.248 1.513 ( -0.958 -2.041 6.889) 7.248 1.546 ( -2.920 -0.696 -1.927) 3.567 1.546 ( -2.920 -0.696 1.927) 3.567 1.843 ( -2.578 1.513 -0.813) 3.098 1.843 ( -2.578 1.513 0.813) 3.098 2.103 ( 1.924 1.124 -9.102) 9.371 2.103 ( 1.924 1.124 9.102) 9.371 2.550 ( -4.723 0.303 -1.398) 4.935 2.550 ( -4.723 0.303 1.398) 4.935 2.782 ( 1.477 1.305 -0.582) 2.055 2.782 ( 1.477 1.305 0.582) 2.055 3.094 ( -5.688 -0.836 -2.226) 6.165 3.094 ( -5.688 -0.836 2.226) 6.165 3.568 ( 1.032 -0.155 -0.809) 1.320 3.568 ( 1.032 -0.155 0.809) 1.320 3.660 ( 4.972 -1.515 -4.020) 6.571 3.660 ( 4.972 -1.515 4.020) 6.571 3.791 ( 1.378 0.234 -2.305) 2.696 3.791 ( 1.378 0.234 2.305) 2.696 4.115 ( -6.129 -0.800 -1.323) 6.321 4.115 ( -6.129 -0.800 1.323) 6.321 4.598 ( 1.616 0.769 -9.165) 9.338 4.598 ( 1.616 0.769 9.165) 9.338 5.161 ( 2.552 0.037 -0.813) 2.679 5.161 ( 2.552 0.037 0.813) 2.679 ======================= Grid point 394 (120/129) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -0.000 5.032 -6.236) 8.013 0.590 ( -0.000 5.032 6.236) 8.013 0.742 ( -0.000 4.748 -10.171) 11.224 0.742 ( -0.000 4.748 10.171) 11.224 1.139 ( -0.000 2.272 -7.681) 8.009 1.139 ( -0.000 2.272 7.681) 8.009 1.237 ( 0.000 -2.098 -2.626) 3.361 1.237 ( 0.000 -2.098 2.626) 3.361 1.459 ( -0.000 0.651 -9.809) 9.830 1.459 ( -0.000 0.651 9.809) 9.830 1.510 ( 0.000 -0.814 -1.549) 1.750 1.510 ( 0.000 -0.814 1.549) 1.750 1.533 ( 0.000 -4.027 -5.311) 6.665 1.533 ( 0.000 -4.027 5.311) 6.665 1.817 ( -0.000 0.884 -1.296) 1.569 1.817 ( -0.000 0.884 1.296) 1.569 2.118 ( -0.000 1.255 -8.758) 8.848 2.118 ( -0.000 1.255 8.758) 8.848 2.500 ( 0.000 -0.072 -0.912) 0.915 2.500 ( 0.000 -0.072 0.912) 0.915 2.805 ( -0.000 0.252 -0.034) 0.254 2.805 ( -0.000 0.252 0.034) 0.254 3.022 ( 0.000 -0.289 -2.702) 2.717 3.022 ( 0.000 -0.289 2.702) 2.717 3.582 ( -0.000 0.120 -0.459) 0.475 3.582 ( -0.000 0.120 0.459) 0.475 3.721 ( 0.000 -1.758 -4.642) 4.963 3.721 ( 0.000 -1.758 4.642) 4.963 3.812 ( 0.000 -0.546 -2.257) 2.322 3.812 ( 0.000 -0.546 2.257) 2.322 4.041 ( -0.000 0.144 -0.470) 0.491 4.041 ( -0.000 0.144 0.470) 0.491 4.609 ( -0.000 0.909 -9.354) 9.398 4.609 ( -0.000 0.909 9.354) 9.398 5.187 ( -0.000 0.162 -1.490) 1.498 5.187 ( -0.000 0.162 1.490) 1.498 ======================= Grid point 408 (121/129) ======================= q-point: (-0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -8.564 0.000 -4.926) 9.880 0.963 ( -8.564 0.000 4.926) 9.880 1.087 ( -1.887 0.000 -3.270) 3.775 1.087 ( -1.887 0.000 3.270) 3.775 1.143 ( 1.489 -0.000 -0.308) 1.521 1.143 ( 1.489 -0.000 0.308) 1.521 1.465 ( -1.783 0.000 -2.247) 2.869 1.465 ( -1.783 0.000 2.247) 2.869 1.564 ( -3.644 0.000 -3.172) 4.831 1.564 ( -3.644 0.000 3.172) 4.831 1.730 ( -0.765 0.000 -2.053) 2.191 1.730 ( -0.765 0.000 2.053) 2.191 1.942 ( 1.389 -0.000 -10.069) 10.165 1.942 ( 1.389 -0.000 10.069) 10.165 2.064 ( -10.293 0.000 -1.193) 10.362 2.064 ( -10.293 0.000 1.193) 10.362 2.157 ( -0.695 0.000 -3.852) 3.914 2.157 ( -0.695 0.000 3.852) 3.914 2.723 ( 3.238 -0.000 -2.434) 4.050 2.723 ( 3.238 -0.000 2.434) 4.050 2.806 ( -2.215 0.000 -2.233) 3.146 2.806 ( -2.215 0.000 2.233) 3.146 3.106 ( 1.522 -0.000 -1.723) 2.299 3.106 ( 1.522 -0.000 1.723) 2.299 3.361 ( 0.410 -0.000 -0.340) 0.533 3.361 ( 0.410 -0.000 0.340) 0.533 3.600 ( 1.968 -0.000 -0.971) 2.195 3.600 ( 1.968 -0.000 0.971) 2.195 3.794 ( -3.251 0.000 -0.325) 3.268 3.794 ( -3.251 0.000 0.325) 3.268 4.323 ( 0.072 -0.000 -2.918) 2.919 4.323 ( 0.072 -0.000 2.918) 2.919 4.441 ( 1.665 -0.000 -0.033) 1.665 4.441 ( 1.665 -0.000 0.033) 1.665 5.030 ( 0.639 -0.000 -1.875) 1.981 5.030 ( 0.639 -0.000 1.875) 1.981 ======================= Grid point 412 (122/129) ======================= q-point: (-0.58 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -7.455 -1.021 -6.579) 9.995 0.811 ( -7.455 -1.021 6.579) 9.995 1.022 ( -3.212 1.016 -1.992) 3.913 1.022 ( -3.212 1.016 1.992) 3.913 1.201 ( 2.021 -2.035 -1.322) 3.158 1.201 ( 2.021 -2.035 1.322) 3.158 1.420 ( -2.491 0.360 -3.893) 4.635 1.420 ( -2.491 0.360 3.893) 4.635 1.500 ( -2.613 -0.095 -4.595) 5.287 1.500 ( -2.613 -0.095 4.595) 5.287 1.687 ( -4.448 0.339 -1.449) 4.691 1.687 ( -4.448 0.339 1.449) 4.691 1.830 ( -12.759 -0.016 -1.051) 12.802 1.830 ( -12.759 -0.016 1.051) 12.802 1.968 ( 0.624 0.039 -5.805) 5.838 1.968 ( 0.624 0.039 5.805) 5.838 2.115 ( -3.039 0.798 -7.015) 7.686 2.115 ( -3.039 0.798 7.015) 7.686 2.726 ( -2.225 0.047 -0.671) 2.325 2.726 ( -2.225 0.047 0.671) 2.325 2.792 ( -0.148 0.204 -0.046) 0.257 2.792 ( -0.148 0.204 0.046) 0.257 3.158 ( 2.798 -0.017 -2.158) 3.533 3.158 ( 2.798 -0.017 2.158) 3.533 3.406 ( 4.589 0.047 -0.206) 4.594 3.406 ( 4.589 0.047 0.206) 4.594 3.605 ( -1.631 -0.389 -1.309) 2.128 3.605 ( -1.631 -0.389 1.309) 2.128 3.753 ( -0.593 -0.072 -0.731) 0.944 3.753 ( -0.593 -0.072 0.731) 0.944 4.294 ( -3.067 -0.216 -0.199) 3.081 4.294 ( -3.067 -0.216 0.199) 3.081 4.494 ( 3.581 0.043 -5.228) 6.337 4.494 ( 3.581 0.043 5.228) 6.337 5.053 ( 1.857 -0.180 -0.584) 1.955 5.053 ( 1.857 -0.180 0.584) 1.955 ======================= Grid point 414 (123/129) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -4.519 -0.457 -5.888) 7.436 0.699 ( -4.519 -0.457 5.888) 7.436 0.962 ( -2.548 2.683 -5.136) 6.330 0.962 ( -2.548 2.683 5.136) 6.330 1.213 ( -2.245 -3.758 -2.859) 5.229 1.213 ( -2.245 -3.758 2.859) 5.229 1.380 ( -2.403 1.696 -4.990) 5.792 1.380 ( -2.403 1.696 4.990) 5.792 1.457 ( -3.109 -1.639 -3.676) 5.086 1.457 ( -3.109 -1.639 3.676) 5.086 1.547 ( -6.958 -0.254 -2.833) 7.516 1.547 ( -6.958 -0.254 2.833) 7.516 1.645 ( -6.611 0.582 -2.055) 6.948 1.645 ( -6.611 0.582 2.055) 6.948 1.939 ( -3.941 0.918 -1.697) 4.388 1.939 ( -3.941 0.918 1.697) 4.388 2.082 ( 0.799 0.685 -10.690) 10.742 2.082 ( 0.799 0.685 10.690) 10.742 2.656 ( -5.016 0.282 -1.899) 5.371 2.656 ( -5.016 0.282 1.899) 5.371 2.787 ( 0.176 0.803 -0.859) 1.189 2.787 ( 0.176 0.803 0.859) 1.189 3.168 ( -2.234 -0.237 -0.021) 2.247 3.168 ( -2.234 -0.237 0.021) 2.247 3.524 ( 6.870 0.221 -0.873) 6.929 3.524 ( 6.870 0.221 0.873) 6.929 3.568 ( -1.420 -1.077 -1.130) 2.110 3.568 ( -1.420 -1.077 1.130) 2.110 3.766 ( 1.403 0.006 -2.058) 2.491 3.766 ( 1.403 0.006 2.058) 2.491 4.215 ( -5.348 -0.548 -1.240) 5.517 4.215 ( -5.348 -0.548 1.240) 5.517 4.560 ( 3.200 0.261 -8.208) 8.814 4.560 ( 3.200 0.261 8.208) 8.814 5.102 ( 3.142 -0.166 -0.323) 3.163 5.102 ( 3.142 -0.166 0.323) 3.163 ======================= Grid point 416 (124/129) ======================= q-point: (-0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -0.453 2.171 -3.787) 4.388 0.649 ( -0.453 2.171 3.787) 4.388 0.878 ( -4.738 4.336 -7.250) 9.686 0.878 ( -4.738 4.336 7.250) 9.686 1.172 ( -2.726 -2.727 -4.789) 6.149 1.172 ( -2.726 -2.727 4.789) 6.149 1.276 ( -5.374 0.450 -2.933) 6.139 1.276 ( -5.374 0.450 2.933) 6.139 1.441 ( 0.456 -1.472 -1.530) 2.171 1.441 ( 0.456 -1.472 1.530) 2.171 1.497 ( -1.033 -1.077 -7.104) 7.259 1.497 ( -1.033 -1.077 7.104) 7.259 1.545 ( -3.515 0.373 -1.554) 3.861 1.545 ( -3.515 0.373 1.554) 3.861 1.856 ( -3.133 0.981 -1.231) 3.506 1.856 ( -3.133 0.981 1.231) 3.506 2.112 ( 1.961 0.713 -9.835) 10.054 2.112 ( 1.961 0.713 9.835) 10.054 2.552 ( -4.962 0.227 -1.527) 5.196 2.552 ( -4.962 0.227 1.527) 5.196 2.794 ( 0.999 0.942 -0.627) 1.509 2.794 ( 0.999 0.942 0.627) 1.509 3.087 ( -5.484 -0.526 -1.738) 5.777 3.087 ( -5.484 -0.526 1.738) 5.777 3.565 ( 1.045 -0.407 -2.046) 2.333 3.565 ( 1.045 -0.407 2.046) 2.333 3.648 ( 4.865 -0.842 -3.531) 6.070 3.648 ( 4.865 -0.842 3.531) 6.070 3.793 ( 1.335 0.184 -2.483) 2.825 3.793 ( 1.335 0.184 2.483) 2.825 4.108 ( -5.703 -0.501 -0.962) 5.805 4.108 ( -5.703 -0.501 0.962) 5.805 4.605 ( 1.673 0.518 -9.220) 9.385 4.605 ( 1.673 0.518 9.220) 9.385 5.162 ( 2.734 0.101 -0.455) 2.773 5.162 ( 2.734 0.101 0.455) 2.773 ======================= Grid point 418 (125/129) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -0.000 4.469 -3.629) 5.757 0.638 ( -0.000 4.469 3.629) 5.757 0.789 ( -0.000 4.426 -9.062) 10.085 0.789 ( -0.000 4.426 9.062) 10.085 1.159 ( -0.000 1.635 -6.168) 6.381 1.159 ( -0.000 1.635 6.168) 6.381 1.215 ( 0.000 -2.217 -2.298) 3.193 1.215 ( 0.000 -2.217 2.298) 3.193 1.458 ( 0.000 -1.180 -2.186) 2.485 1.458 ( 0.000 -1.180 2.186) 2.485 1.503 ( 0.000 -0.708 -2.071) 2.189 1.503 ( 0.000 -0.708 2.071) 2.189 1.503 ( 0.000 -1.539 -7.259) 7.420 1.503 ( 0.000 -1.539 7.259) 7.420 1.824 ( -0.000 0.603 -0.886) 1.071 1.824 ( -0.000 0.603 0.886) 1.071 2.129 ( -0.000 1.019 -9.350) 9.406 2.129 ( -0.000 1.019 9.350) 9.406 2.499 ( 0.000 -0.058 -0.885) 0.887 2.499 ( 0.000 -0.058 0.885) 0.887 2.807 ( -0.000 0.216 -0.033) 0.218 2.807 ( -0.000 0.216 0.033) 0.218 3.021 ( -0.000 0.001 -1.956) 1.956 3.021 ( -0.000 0.001 1.956) 1.956 3.581 ( 0.000 -0.181 -1.361) 1.373 3.581 ( 0.000 -0.181 1.361) 1.373 3.704 ( 0.000 -1.482 -4.629) 4.861 3.704 ( 0.000 -1.482 4.629) 4.861 3.809 ( 0.000 -0.092 -2.243) 2.245 3.809 ( 0.000 -0.092 2.243) 2.245 4.042 ( -0.000 0.124 -0.474) 0.490 4.042 ( -0.000 0.124 0.474) 0.490 4.618 ( -0.000 0.712 -9.360) 9.387 4.618 ( -0.000 0.712 9.360) 9.387 5.189 ( -0.000 0.267 -0.919) 0.957 5.189 ( -0.000 0.267 0.919) 0.957 ======================= Grid point 436 (126/129) ======================= q-point: (-0.58 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -3.948 0.000 -5.472) 6.747 0.697 ( -3.948 0.000 5.472) 6.747 0.976 ( -2.211 0.000 -4.297) 4.832 0.976 ( -2.211 0.000 4.297) 4.832 1.193 ( -2.240 0.000 -2.105) 3.073 1.193 ( -2.240 0.000 2.105) 3.073 1.390 ( -1.848 0.000 -4.856) 5.196 1.390 ( -1.848 0.000 4.856) 5.196 1.446 ( -3.883 0.000 -0.839) 3.973 1.446 ( -3.883 0.000 0.839) 3.973 1.546 ( -7.077 0.000 -3.335) 7.824 1.546 ( -7.077 0.000 3.335) 7.824 1.649 ( -6.519 0.000 -2.053) 6.834 1.649 ( -6.519 0.000 2.053) 6.834 1.943 ( -3.820 0.000 -2.146) 4.382 1.943 ( -3.820 0.000 2.146) 4.382 2.085 ( 0.598 -0.000 -10.982) 10.999 2.085 ( 0.598 -0.000 10.982) 10.999 2.657 ( -5.002 0.000 -1.969) 5.376 2.657 ( -5.002 0.000 1.969) 5.376 2.791 ( 0.238 -0.000 -0.853) 0.886 2.791 ( 0.238 -0.000 0.853) 0.886 3.167 ( -2.326 0.000 -0.013) 2.326 3.167 ( -2.326 0.000 0.013) 2.326 3.525 ( 7.087 -0.000 -1.091) 7.170 3.525 ( 7.087 -0.000 1.091) 7.170 3.562 ( -1.648 0.000 -1.360) 2.137 3.562 ( -1.648 0.000 1.360) 2.137 3.766 ( 1.454 -0.000 -2.082) 2.540 3.766 ( 1.454 -0.000 2.082) 2.540 4.212 ( -5.351 0.000 -1.145) 5.472 4.212 ( -5.351 0.000 1.145) 5.472 4.561 ( 3.236 -0.000 -8.268) 8.879 4.561 ( 3.236 -0.000 8.268) 8.879 5.101 ( 3.212 -0.000 -0.352) 3.231 5.101 ( 3.212 -0.000 0.352) 3.231 ======================= Grid point 440 (127/129) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.478 0.862 -2.409) 2.603 0.664 ( 0.478 0.862 2.409) 2.603 0.910 ( -4.912 1.853 -7.148) 8.869 0.910 ( -4.912 1.853 7.148) 8.869 1.149 ( -1.265 -1.441 -4.176) 4.595 1.149 ( -1.265 -1.441 4.176) 4.595 1.280 ( -6.253 0.320 -2.995) 6.941 1.280 ( -6.253 0.320 2.995) 6.941 1.428 ( 0.618 -0.821 -1.967) 2.219 1.428 ( 0.618 -0.821 1.967) 2.219 1.490 ( -1.015 -0.251 -5.860) 5.953 1.490 ( -1.015 -0.251 5.860) 5.953 1.549 ( -3.811 0.261 -0.763) 3.896 1.549 ( -3.811 0.261 0.763) 3.896 1.862 ( -3.414 0.342 -2.182) 4.066 1.862 ( -3.414 0.342 2.182) 4.066 2.117 ( 1.986 0.237 -10.377) 10.568 2.117 ( 1.986 0.237 10.377) 10.568 2.554 ( -5.098 0.083 -1.600) 5.344 2.554 ( -5.098 0.083 1.600) 5.344 2.800 ( 0.714 0.341 -0.650) 1.024 2.800 ( 0.714 0.341 0.650) 1.024 3.084 ( -5.316 -0.172 -1.429) 5.507 3.084 ( -5.316 -0.172 1.429) 5.507 3.561 ( 1.111 -0.222 -3.015) 3.220 3.561 ( 1.111 -0.222 3.015) 3.220 3.643 ( 4.738 -0.239 -2.925) 5.573 3.643 ( 4.738 -0.239 2.925) 5.573 3.795 ( 1.334 0.069 -2.579) 2.905 3.795 ( 1.334 0.069 2.579) 2.905 4.105 ( -5.462 -0.168 -0.798) 5.522 4.105 ( -5.462 -0.168 0.798) 5.522 4.608 ( 1.703 0.181 -9.235) 9.393 4.608 ( 1.703 0.181 9.235) 9.393 5.163 ( 2.843 0.051 -0.215) 2.852 5.163 ( 2.843 0.051 0.215) 2.852 ======================= Grid point 442 (128/129) ======================= q-point: (-0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -0.000 2.679 -1.528) 3.084 0.675 ( -0.000 2.679 1.528) 3.084 0.826 ( -0.000 2.781 -8.323) 8.775 0.826 ( -0.000 2.781 8.323) 8.775 1.171 ( -0.000 0.719 -6.323) 6.364 1.171 ( -0.000 0.719 6.323) 6.364 1.196 ( 0.000 -1.539 -1.998) 2.522 1.196 ( 0.000 -1.539 1.998) 2.522 1.441 ( 0.000 -1.585 -5.082) 5.323 1.441 ( 0.000 -1.585 5.082) 5.323 1.497 ( 0.000 -0.409 -2.434) 2.468 1.497 ( 0.000 -0.409 2.434) 2.468 1.499 ( -0.000 0.105 -10.347) 10.347 1.499 ( -0.000 0.105 10.347) 10.347 1.829 ( -0.000 0.347 -1.852) 1.885 1.829 ( -0.000 0.347 1.852) 1.885 2.137 ( -0.000 0.528 -9.892) 9.907 2.137 ( -0.000 0.528 9.892) 9.907 2.499 ( 0.000 -0.031 -0.865) 0.866 2.499 ( 0.000 -0.031 0.865) 0.866 2.809 ( -0.000 0.124 -0.027) 0.127 2.809 ( -0.000 0.124 0.027) 0.127 3.021 ( -0.000 0.104 -1.433) 1.437 3.021 ( -0.000 0.104 1.433) 1.437 3.579 ( 0.000 -0.256 -2.515) 2.528 3.579 ( 0.000 -0.256 2.515) 2.528 3.693 ( 0.000 -0.748 -4.035) 4.104 3.693 ( 0.000 -0.748 4.035) 4.104 3.809 ( -0.000 0.038 -2.338) 2.339 3.809 ( -0.000 0.038 2.338) 2.339 4.043 ( -0.000 0.072 -0.477) 0.482 4.043 ( -0.000 0.072 0.477) 0.482 4.623 ( -0.000 0.383 -9.333) 9.341 4.623 ( -0.000 0.383 9.333) 9.341 5.192 ( -0.000 0.200 -0.459) 0.501 5.192 ( -0.000 0.200 0.459) 0.501 ======================= Grid point 466 (129/129) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 8.27e-07 8.27e-07 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -0.000 0.000 -0.354) 0.354 0.689 ( -0.000 0.000 0.354) 0.354 0.840 ( -0.000 0.000 -8.074) 8.074 0.840 ( -0.000 0.000 8.074) 8.074 1.174 ( -0.000 0.000 -6.680) 6.680 1.174 ( -0.000 0.000 6.680) 6.680 1.188 ( 0.000 -0.000 -1.866) 1.866 1.188 ( 0.000 -0.000 1.866) 1.866 1.432 ( -0.000 0.000 -6.494) 6.494 1.432 ( -0.000 0.000 6.494) 6.494 1.495 ( -0.000 0.000 -2.562) 2.562 1.495 ( -0.000 0.000 2.562) 2.562 1.500 ( -0.000 0.000 -10.809) 10.809 1.500 ( -0.000 0.000 10.809) 10.809 1.831 ( -0.000 0.000 -2.322) 2.322 1.831 ( -0.000 0.000 2.322) 2.322 2.140 ( -0.000 0.000 -10.120) 10.120 2.140 ( -0.000 0.000 10.120) 10.120 2.499 ( -0.000 0.000 -0.858) 0.858 2.499 ( -0.000 0.000 0.858) 0.858 2.810 ( -0.000 0.000 -0.024) 0.024 2.810 ( -0.000 0.000 0.024) 0.024 3.022 ( -0.000 0.000 -1.239) 1.239 3.022 ( -0.000 0.000 1.239) 1.239 3.577 ( -0.000 0.000 -3.016) 3.016 3.577 ( -0.000 0.000 3.016) 3.016 3.689 ( -0.000 0.000 -3.693) 3.693 3.689 ( -0.000 0.000 3.693) 3.693 3.809 ( -0.000 0.000 -2.388) 2.388 3.809 ( -0.000 0.000 2.388) 2.388 4.044 ( -0.000 0.000 -0.478) 0.478 4.044 ( -0.000 0.000 0.478) 0.478 4.625 ( -0.000 0.000 -9.318) 9.318 4.625 ( -0.000 0.000 9.318) 9.318 5.193 ( -0.000 0.000 -0.196) 0.196 5.193 ( -0.000 0.000 0.196) 0.196 =================== 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 3/20736 10.0 42.761 24.966 25.179 0.000 0.000 -0.000 3/20736 20.0 11.837 4.594 8.205 0.000 0.000 -0.000 3/20736 30.0 7.085 2.424 5.123 0.000 0.000 -0.000 3/20736 40.0 5.168 1.667 3.786 0.000 0.000 -0.000 3/20736 50.0 4.115 1.282 3.027 0.000 0.000 -0.000 3/20736 60.0 3.441 1.047 2.534 0.000 0.000 -0.000 3/20736 70.0 2.966 0.887 2.186 0.000 0.000 -0.000 3/20736 80.0 2.611 0.771 1.924 0.000 0.000 -0.000 3/20736 90.0 2.334 0.683 1.720 0.000 0.000 -0.000 3/20736 100.0 2.111 0.613 1.556 0.000 0.000 -0.000 3/20736 110.0 1.928 0.556 1.421 0.000 0.000 -0.000 3/20736 120.0 1.774 0.509 1.308 0.000 0.000 -0.000 3/20736 130.0 1.643 0.470 1.211 0.000 0.000 -0.000 3/20736 140.0 1.530 0.436 1.128 0.000 0.000 -0.000 3/20736 150.0 1.432 0.407 1.056 0.000 0.000 -0.000 3/20736 160.0 1.345 0.382 0.992 0.000 0.000 -0.000 3/20736 170.0 1.268 0.359 0.935 0.000 0.000 -0.000 3/20736 180.0 1.200 0.339 0.885 0.000 0.000 -0.000 3/20736 190.0 1.139 0.321 0.840 0.000 0.000 -0.000 3/20736 200.0 1.083 0.305 0.799 0.000 0.000 -0.000 3/20736 210.0 1.033 0.291 0.762 0.000 0.000 -0.000 3/20736 220.0 0.987 0.277 0.728 0.000 0.000 -0.000 3/20736 230.0 0.945 0.265 0.697 0.000 0.000 -0.000 3/20736 240.0 0.907 0.254 0.669 0.000 0.000 -0.000 3/20736 250.0 0.871 0.244 0.642 0.000 0.000 -0.000 3/20736 260.0 0.838 0.235 0.618 0.000 0.000 -0.000 3/20736 270.0 0.808 0.226 0.596 0.000 0.000 -0.000 3/20736 280.0 0.780 0.218 0.575 0.000 0.000 -0.000 3/20736 290.0 0.753 0.211 0.555 0.000 0.000 -0.000 3/20736 300.0 0.729 0.204 0.537 0.000 0.000 -0.000 3/20736 310.0 0.705 0.197 0.520 0.000 0.000 -0.000 3/20736 320.0 0.684 0.191 0.504 0.000 0.000 -0.000 3/20736 330.0 0.663 0.185 0.489 0.000 0.000 -0.000 3/20736 340.0 0.644 0.180 0.475 0.000 0.000 -0.000 3/20736 350.0 0.626 0.175 0.461 0.000 0.000 -0.000 3/20736 360.0 0.609 0.170 0.449 0.000 0.000 -0.000 3/20736 370.0 0.593 0.165 0.437 0.000 0.000 -0.000 3/20736 380.0 0.577 0.161 0.425 0.000 0.000 -0.000 3/20736 390.0 0.563 0.157 0.415 0.000 0.000 -0.000 3/20736 400.0 0.549 0.153 0.404 0.000 0.000 -0.000 3/20736 410.0 0.536 0.149 0.395 0.000 0.000 -0.000 3/20736 420.0 0.523 0.146 0.385 0.000 0.000 -0.000 3/20736 430.0 0.511 0.142 0.377 0.000 0.000 -0.000 3/20736 440.0 0.499 0.139 0.368 0.000 0.000 -0.000 3/20736 450.0 0.488 0.136 0.360 0.000 0.000 -0.000 3/20736 460.0 0.478 0.133 0.352 0.000 0.000 -0.000 3/20736 470.0 0.468 0.130 0.345 0.000 0.000 -0.000 3/20736 480.0 0.458 0.127 0.338 0.000 0.000 -0.000 3/20736 490.0 0.449 0.125 0.331 0.000 0.000 -0.000 3/20736 500.0 0.440 0.122 0.324 0.000 0.000 -0.000 3/20736 510.0 0.432 0.120 0.318 0.000 0.000 -0.000 3/20736 520.0 0.423 0.118 0.312 0.000 0.000 -0.000 3/20736 530.0 0.415 0.115 0.306 0.000 0.000 -0.000 3/20736 540.0 0.408 0.113 0.301 0.000 0.000 -0.000 3/20736 550.0 0.400 0.111 0.295 0.000 0.000 -0.000 3/20736 560.0 0.393 0.109 0.290 0.000 0.000 -0.000 3/20736 570.0 0.386 0.107 0.285 0.000 0.000 -0.000 3/20736 580.0 0.380 0.105 0.280 0.000 0.000 -0.000 3/20736 590.0 0.373 0.104 0.275 0.000 0.000 -0.000 3/20736 600.0 0.367 0.102 0.271 0.000 0.000 -0.000 3/20736 610.0 0.361 0.100 0.266 0.000 0.000 -0.000 3/20736 620.0 0.356 0.099 0.262 0.000 0.000 -0.000 3/20736 630.0 0.350 0.097 0.258 0.000 0.000 -0.000 3/20736 640.0 0.345 0.096 0.254 0.000 0.000 -0.000 3/20736 650.0 0.339 0.094 0.250 0.000 0.000 -0.000 3/20736 660.0 0.334 0.093 0.246 0.000 0.000 -0.000 3/20736 670.0 0.329 0.091 0.243 0.000 0.000 -0.000 3/20736 680.0 0.324 0.090 0.239 0.000 0.000 -0.000 3/20736 690.0 0.320 0.089 0.236 0.000 0.000 -0.000 3/20736 700.0 0.315 0.087 0.232 0.000 0.000 -0.000 3/20736 710.0 0.311 0.086 0.229 0.000 0.000 -0.000 3/20736 720.0 0.307 0.085 0.226 0.000 0.000 -0.000 3/20736 730.0 0.302 0.084 0.223 0.000 0.000 -0.000 3/20736 740.0 0.298 0.083 0.220 0.000 0.000 -0.000 3/20736 750.0 0.294 0.082 0.217 0.000 0.000 -0.000 3/20736 760.0 0.290 0.081 0.214 0.000 0.000 -0.000 3/20736 770.0 0.287 0.080 0.211 0.000 0.000 -0.000 3/20736 780.0 0.283 0.078 0.209 0.000 0.000 -0.000 3/20736 790.0 0.280 0.077 0.206 0.000 0.000 -0.000 3/20736 800.0 0.276 0.077 0.203 0.000 0.000 -0.000 3/20736 810.0 0.273 0.076 0.201 0.000 0.000 -0.000 3/20736 820.0 0.269 0.075 0.198 0.000 0.000 -0.000 3/20736 830.0 0.266 0.074 0.196 0.000 0.000 -0.000 3/20736 840.0 0.263 0.073 0.194 0.000 0.000 -0.000 3/20736 850.0 0.260 0.072 0.191 0.000 0.000 -0.000 3/20736 860.0 0.257 0.071 0.189 0.000 0.000 -0.000 3/20736 870.0 0.254 0.070 0.187 0.000 0.000 -0.000 3/20736 880.0 0.251 0.070 0.185 0.000 0.000 -0.000 3/20736 890.0 0.248 0.069 0.183 0.000 0.000 -0.000 3/20736 900.0 0.246 0.068 0.181 0.000 0.000 -0.000 3/20736 910.0 0.243 0.067 0.179 0.000 0.000 -0.000 3/20736 920.0 0.240 0.067 0.177 0.000 0.000 -0.000 3/20736 930.0 0.238 0.066 0.175 0.000 0.000 -0.000 3/20736 940.0 0.235 0.065 0.173 0.000 0.000 -0.000 3/20736 950.0 0.233 0.064 0.171 0.000 0.000 -0.000 3/20736 960.0 0.230 0.064 0.170 0.000 0.000 -0.000 3/20736 970.0 0.228 0.063 0.168 0.000 0.000 -0.000 3/20736 980.0 0.226 0.062 0.166 0.000 0.000 -0.000 3/20736 990.0 0.223 0.062 0.165 0.000 0.000 -0.000 3/20736 1000.0 0.221 0.061 0.163 0.000 0.000 -0.000 3/20736 Thermal conductivity related properties were written into "kappa-m12124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:08:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|