----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:11:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.290692120000001 7.280030810000000 3.128418610000001 b 3.290692120000001 -7.280030810000000 3.128418610000001 c 3.290692120000001 7.280030810000000 -3.128418610000001 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 *3 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 4 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 *5 P 0.59207912848214 0.80187315533076 0.39395228381290 30.974 6 P 0.09207912848214 0.69812684466924 0.79020597315138 30.974 7 P 0.90792087151786 0.30187315533076 0.20979402684862 30.974 8 P 0.40792087151786 0.19812684466924 0.60604771618710 30.974 *9 K 0.32344693260425 0.74028982424905 0.06373675685330 39.098 10 K 0.67655306739575 0.25971017575095 0.93626324314670 39.098 11 K 0.17655306739575 0.24028982424905 0.41684289164481 39.098 12 K 0.82344693260425 0.75971017575095 0.58315710835519 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.581384240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.560061620000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.256837220000001 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 2 *5 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 3 6 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 4 7 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 3 8 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 4 *9 P 0.30187315533076 0.09207912848214 0.50000000000000 30.974 > 5 10 P 0.69812684466924 0.09207912848214 0.00000000000000 30.974 > 6 11 P 0.80187315533076 0.40792087151786 0.50000000000000 30.974 > 7 12 P 0.19812684466924 0.40792087151786 0.00000000000000 30.974 > 8 13 P 0.80187315533076 0.59207912848214 0.00000000000000 30.974 > 5 14 P 0.19812684466924 0.59207912848214 0.50000000000000 30.974 > 6 15 P 0.30187315533076 0.90792087151786 0.00000000000000 30.974 > 7 16 P 0.69812684466924 0.90792087151786 0.50000000000000 30.974 > 8 *17 K 0.74028982424905 0.32344693260425 0.00000000000000 39.098 > 9 18 K 0.75971017575095 0.17655306739575 0.50000000000000 39.098 > 10 19 K 0.24028982424905 0.17655306739575 0.00000000000000 39.098 > 11 20 K 0.25971017575095 0.32344693260425 0.50000000000000 39.098 > 12 21 K 0.24028982424905 0.82344693260425 0.50000000000000 39.098 > 9 22 K 0.25971017575095 0.67655306739575 0.00000000000000 39.098 > 10 23 K 0.74028982424905 0.67655306739575 0.50000000000000 39.098 > 11 24 K 0.75971017575095 0.82344693260425 0.00000000000000 39.098 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.162768480000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.560061620000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.770511660000004 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.08333333333333 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.08333333333333 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.41666666666667 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.41666666666667 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 2 8 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 9 Na 0.00000000000000 0.00000000000000 0.58333333333333 22.990 > 2 10 Na 0.50000000000000 0.00000000000000 0.58333333333333 22.990 > 2 11 Na 0.00000000000000 0.00000000000000 0.91666666666667 22.990 > 2 12 Na 0.50000000000000 0.00000000000000 0.91666666666667 22.990 > 2 13 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 14 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 15 Na 0.25000000000000 0.50000000000000 0.58333333333333 22.990 > 1 16 Na 0.75000000000000 0.50000000000000 0.58333333333333 22.990 > 1 17 Na 0.25000000000000 0.50000000000000 0.91666666666667 22.990 > 1 18 Na 0.75000000000000 0.50000000000000 0.91666666666667 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.08333333333333 22.990 > 2 20 Na 0.75000000000000 0.50000000000000 0.08333333333333 22.990 > 2 21 Na 0.25000000000000 0.50000000000000 0.41666666666667 22.990 > 2 22 Na 0.75000000000000 0.50000000000000 0.41666666666667 22.990 > 2 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 2 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *25 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 3 26 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 3 27 Al 0.25000000000000 0.00000000000000 0.58333333333333 26.982 > 3 28 Al 0.75000000000000 0.00000000000000 0.58333333333333 26.982 > 3 29 Al 0.25000000000000 0.00000000000000 0.91666666666667 26.982 > 3 30 Al 0.75000000000000 0.00000000000000 0.91666666666667 26.982 > 3 31 Al 0.25000000000000 0.00000000000000 0.08333333333333 26.982 > 4 32 Al 0.75000000000000 0.00000000000000 0.08333333333333 26.982 > 4 33 Al 0.25000000000000 0.00000000000000 0.41666666666667 26.982 > 4 34 Al 0.75000000000000 0.00000000000000 0.41666666666667 26.982 > 4 35 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 4 36 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 4 37 Al 0.00000000000000 0.50000000000000 0.08333333333333 26.982 > 3 38 Al 0.50000000000000 0.50000000000000 0.08333333333333 26.982 > 3 39 Al 0.00000000000000 0.50000000000000 0.41666666666667 26.982 > 3 40 Al 0.50000000000000 0.50000000000000 0.41666666666667 26.982 > 3 41 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 3 42 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 3 43 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 4 44 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 4 45 Al 0.00000000000000 0.50000000000000 0.58333333333333 26.982 > 4 46 Al 0.50000000000000 0.50000000000000 0.58333333333333 26.982 > 4 47 Al 0.00000000000000 0.50000000000000 0.91666666666667 26.982 > 4 48 Al 0.50000000000000 0.50000000000000 0.91666666666667 26.982 > 4 *49 P 0.15093657766538 0.09207912848214 0.16666666666667 30.974 > 5 50 P 0.65093657766538 0.09207912848214 0.16666666666667 30.974 > 5 51 P 0.15093657766538 0.09207912848214 0.50000000000000 30.974 > 5 52 P 0.65093657766538 0.09207912848214 0.50000000000000 30.974 > 5 53 P 0.15093657766538 0.09207912848214 0.83333333333333 30.974 > 5 54 P 0.65093657766538 0.09207912848214 0.83333333333333 30.974 > 5 55 P 0.34906342233462 0.09207912848214 0.00000000000000 30.974 > 6 56 P 0.84906342233462 0.09207912848214 0.00000000000000 30.974 > 6 57 P 0.34906342233462 0.09207912848214 0.33333333333333 30.974 > 6 58 P 0.84906342233462 0.09207912848214 0.33333333333333 30.974 > 6 59 P 0.34906342233462 0.09207912848214 0.66666666666667 30.974 > 6 60 P 0.84906342233462 0.09207912848214 0.66666666666667 30.974 > 6 61 P 0.40093657766538 0.40792087151786 0.16666666666667 30.974 > 7 62 P 0.90093657766538 0.40792087151786 0.16666666666667 30.974 > 7 63 P 0.40093657766538 0.40792087151786 0.50000000000000 30.974 > 7 64 P 0.90093657766538 0.40792087151786 0.50000000000000 30.974 > 7 65 P 0.40093657766538 0.40792087151786 0.83333333333333 30.974 > 7 66 P 0.90093657766538 0.40792087151786 0.83333333333333 30.974 > 7 67 P 0.09906342233462 0.40792087151786 0.00000000000000 30.974 > 8 68 P 0.59906342233462 0.40792087151786 0.00000000000000 30.974 > 8 69 P 0.09906342233462 0.40792087151786 0.33333333333333 30.974 > 8 70 P 0.59906342233462 0.40792087151786 0.33333333333333 30.974 > 8 71 P 0.09906342233462 0.40792087151786 0.66666666666667 30.974 > 8 72 P 0.59906342233462 0.40792087151786 0.66666666666667 30.974 > 8 73 P 0.40093657766538 0.59207912848214 0.00000000000000 30.974 > 5 74 P 0.90093657766538 0.59207912848214 0.00000000000000 30.974 > 5 75 P 0.40093657766538 0.59207912848214 0.33333333333333 30.974 > 5 76 P 0.90093657766538 0.59207912848214 0.33333333333333 30.974 > 5 77 P 0.40093657766538 0.59207912848214 0.66666666666667 30.974 > 5 78 P 0.90093657766538 0.59207912848214 0.66666666666667 30.974 > 5 79 P 0.09906342233462 0.59207912848214 0.16666666666667 30.974 > 6 80 P 0.59906342233462 0.59207912848214 0.16666666666667 30.974 > 6 81 P 0.09906342233462 0.59207912848214 0.50000000000000 30.974 > 6 82 P 0.59906342233462 0.59207912848214 0.50000000000000 30.974 > 6 83 P 0.09906342233462 0.59207912848214 0.83333333333333 30.974 > 6 84 P 0.59906342233462 0.59207912848214 0.83333333333333 30.974 > 6 85 P 0.15093657766538 0.90792087151786 0.00000000000000 30.974 > 7 86 P 0.65093657766538 0.90792087151786 0.00000000000000 30.974 > 7 87 P 0.15093657766538 0.90792087151786 0.33333333333333 30.974 > 7 88 P 0.65093657766538 0.90792087151786 0.33333333333333 30.974 > 7 89 P 0.15093657766538 0.90792087151786 0.66666666666667 30.974 > 7 90 P 0.65093657766538 0.90792087151786 0.66666666666667 30.974 > 7 91 P 0.34906342233462 0.90792087151786 0.16666666666667 30.974 > 8 92 P 0.84906342233462 0.90792087151786 0.16666666666667 30.974 > 8 93 P 0.34906342233462 0.90792087151786 0.50000000000000 30.974 > 8 94 P 0.84906342233462 0.90792087151786 0.50000000000000 30.974 > 8 95 P 0.34906342233462 0.90792087151786 0.83333333333333 30.974 > 8 96 P 0.84906342233462 0.90792087151786 0.83333333333333 30.974 > 8 *97 K 0.37014491212453 0.32344693260425 0.00000000000000 39.098 > 9 98 K 0.87014491212453 0.32344693260425 0.00000000000000 39.098 > 9 99 K 0.37014491212453 0.32344693260425 0.33333333333333 39.098 > 9 100 K 0.87014491212453 0.32344693260425 0.33333333333333 39.098 > 9 101 K 0.37014491212453 0.32344693260425 0.66666666666667 39.098 > 9 102 K 0.87014491212453 0.32344693260425 0.66666666666667 39.098 > 9 103 K 0.37985508787547 0.17655306739575 0.16666666666667 39.098 > 10 104 K 0.87985508787547 0.17655306739575 0.16666666666667 39.098 > 10 105 K 0.37985508787547 0.17655306739575 0.50000000000000 39.098 > 10 106 K 0.87985508787547 0.17655306739575 0.50000000000000 39.098 > 10 107 K 0.37985508787547 0.17655306739575 0.83333333333333 39.098 > 10 108 K 0.87985508787547 0.17655306739575 0.83333333333333 39.098 > 10 109 K 0.12014491212453 0.17655306739575 0.00000000000000 39.098 > 11 110 K 0.62014491212453 0.17655306739575 0.00000000000000 39.098 > 11 111 K 0.12014491212453 0.17655306739575 0.33333333333333 39.098 > 11 112 K 0.62014491212453 0.17655306739575 0.33333333333333 39.098 > 11 113 K 0.12014491212453 0.17655306739575 0.66666666666667 39.098 > 11 114 K 0.62014491212453 0.17655306739575 0.66666666666667 39.098 > 11 115 K 0.12985508787547 0.32344693260425 0.16666666666667 39.098 > 12 116 K 0.62985508787547 0.32344693260425 0.16666666666667 39.098 > 12 117 K 0.12985508787547 0.32344693260425 0.50000000000000 39.098 > 12 118 K 0.62985508787547 0.32344693260425 0.50000000000000 39.098 > 12 119 K 0.12985508787547 0.32344693260425 0.83333333333333 39.098 > 12 120 K 0.62985508787547 0.32344693260425 0.83333333333333 39.098 > 12 121 K 0.12014491212453 0.82344693260425 0.16666666666667 39.098 > 9 122 K 0.62014491212453 0.82344693260425 0.16666666666667 39.098 > 9 123 K 0.12014491212453 0.82344693260425 0.50000000000000 39.098 > 9 124 K 0.62014491212453 0.82344693260425 0.50000000000000 39.098 > 9 125 K 0.12014491212453 0.82344693260425 0.83333333333333 39.098 > 9 126 K 0.62014491212453 0.82344693260425 0.83333333333333 39.098 > 9 127 K 0.12985508787547 0.67655306739575 0.00000000000000 39.098 > 10 128 K 0.62985508787547 0.67655306739575 0.00000000000000 39.098 > 10 129 K 0.12985508787547 0.67655306739575 0.33333333333333 39.098 > 10 130 K 0.62985508787547 0.67655306739575 0.33333333333333 39.098 > 10 131 K 0.12985508787547 0.67655306739575 0.66666666666667 39.098 > 10 132 K 0.62985508787547 0.67655306739575 0.66666666666667 39.098 > 10 133 K 0.37014491212453 0.67655306739575 0.16666666666667 39.098 > 11 134 K 0.87014491212453 0.67655306739575 0.16666666666667 39.098 > 11 135 K 0.37014491212453 0.67655306739575 0.50000000000000 39.098 > 11 136 K 0.87014491212453 0.67655306739575 0.50000000000000 39.098 > 11 137 K 0.37014491212453 0.67655306739575 0.83333333333333 39.098 > 11 138 K 0.87014491212453 0.67655306739575 0.83333333333333 39.098 > 11 139 K 0.37985508787547 0.82344693260425 0.00000000000000 39.098 > 12 140 K 0.87985508787547 0.82344693260425 0.00000000000000 39.098 > 12 141 K 0.37985508787547 0.82344693260425 0.33333333333333 39.098 > 12 142 K 0.87985508787547 0.82344693260425 0.33333333333333 39.098 > 12 143 K 0.37985508787547 0.82344693260425 0.66666666666667 39.098 > 12 144 K 0.87985508787547 0.82344693260425 0.66666666666667 39.098 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1700574 0.0000000 0.0000000 0.0000000 5.3224526 0.0000000 0.0000000 0.0000000 7.0349872 -------------------------- Born effective charges -------------------------- 1 Na 1.3352450 0.0000000 0.0000000 0.0000000 0.3176081 0.0000000 0.0000000 0.0000000 0.8550869 2 Na 1.3352450 0.0000000 0.0000000 0.0000000 0.3176081 0.0000000 0.0000000 0.0000000 0.8550869 3 Al 1.3557113 0.0000000 0.0000000 0.0000000 0.9693753 0.0000000 0.0000000 0.0000000 3.2784226 4 Al 1.3557113 0.0000000 0.0000000 0.0000000 0.9693753 0.0000000 0.0000000 0.0000000 3.2784226 5 P -2.3810319 0.6864467 0.0000000 0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 6 P -2.3810319 -0.6864467 0.0000000 -0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 7 P -2.3810319 -0.6864467 0.0000000 -0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 8 P -2.3810319 0.6864467 0.0000000 0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 9 K 1.0355538 0.2364319 0.0000000 0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 10 K 1.0355538 0.2364319 0.0000000 0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 11 K 1.0355538 -0.2364319 0.0000000 -0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 12 K 1.0355538 -0.2364319 0.0000000 -0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 9108/9108 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 240 - Time: 1.544 Solver_block: 200 / 240 - Time: 1.586 Solver_block: 240 / 240 - Time: 0.701 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.861 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 9108/9108 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1108 Number of blocks in projector: 1108 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 248 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (1108, 1092), data: False |-- (168, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (176, 176), data: True |-- (248, 244), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:11:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:11:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.290692120000001 7.280030810000000 3.128418610000001 b 3.290692120000001 -7.280030810000000 3.128418610000001 c 3.290692120000001 7.280030810000000 -3.128418610000001 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 3 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 4 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 5 P 0.59207912848214 0.80187315533076 0.39395228381290 30.974 6 P 0.09207912848214 0.69812684466924 0.79020597315138 30.974 7 P 0.90792087151786 0.30187315533076 0.20979402684862 30.974 8 P 0.40792087151786 0.19812684466924 0.60604771618710 30.974 9 K 0.32344693260425 0.74028982424905 0.06373675685330 39.098 10 K 0.67655306739575 0.25971017575095 0.93626324314670 39.098 11 K 0.17655306739575 0.24028982424905 0.41684289164481 39.098 12 K 0.82344693260425 0.75971017575095 0.58315710835519 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.162768480000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.560061620000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.770511660000004 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.08333333333333 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.08333333333333 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.41666666666667 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.41666666666667 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 7 8 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 7 9 Na 0.00000000000000 0.00000000000000 0.58333333333333 22.990 > 7 10 Na 0.50000000000000 0.00000000000000 0.58333333333333 22.990 > 7 11 Na 0.00000000000000 0.00000000000000 0.91666666666667 22.990 > 7 12 Na 0.50000000000000 0.00000000000000 0.91666666666667 22.990 > 7 13 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 14 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 15 Na 0.25000000000000 0.50000000000000 0.58333333333333 22.990 > 1 16 Na 0.75000000000000 0.50000000000000 0.58333333333333 22.990 > 1 17 Na 0.25000000000000 0.50000000000000 0.91666666666667 22.990 > 1 18 Na 0.75000000000000 0.50000000000000 0.91666666666667 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.08333333333333 22.990 > 7 20 Na 0.75000000000000 0.50000000000000 0.08333333333333 22.990 > 7 21 Na 0.25000000000000 0.50000000000000 0.41666666666667 22.990 > 7 22 Na 0.75000000000000 0.50000000000000 0.41666666666667 22.990 > 7 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 7 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 7 25 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 25 26 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 25 27 Al 0.25000000000000 0.00000000000000 0.58333333333333 26.982 > 25 28 Al 0.75000000000000 0.00000000000000 0.58333333333333 26.982 > 25 29 Al 0.25000000000000 0.00000000000000 0.91666666666667 26.982 > 25 30 Al 0.75000000000000 0.00000000000000 0.91666666666667 26.982 > 25 31 Al 0.25000000000000 0.00000000000000 0.08333333333333 26.982 > 31 32 Al 0.75000000000000 0.00000000000000 0.08333333333333 26.982 > 31 33 Al 0.25000000000000 0.00000000000000 0.41666666666667 26.982 > 31 34 Al 0.75000000000000 0.00000000000000 0.41666666666667 26.982 > 31 35 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 31 36 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 31 37 Al 0.00000000000000 0.50000000000000 0.08333333333333 26.982 > 25 38 Al 0.50000000000000 0.50000000000000 0.08333333333333 26.982 > 25 39 Al 0.00000000000000 0.50000000000000 0.41666666666667 26.982 > 25 40 Al 0.50000000000000 0.50000000000000 0.41666666666667 26.982 > 25 41 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 25 42 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 25 43 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 31 44 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 31 45 Al 0.00000000000000 0.50000000000000 0.58333333333333 26.982 > 31 46 Al 0.50000000000000 0.50000000000000 0.58333333333333 26.982 > 31 47 Al 0.00000000000000 0.50000000000000 0.91666666666667 26.982 > 31 48 Al 0.50000000000000 0.50000000000000 0.91666666666667 26.982 > 31 49 P 0.15093657766538 0.09207912848214 0.16666666666667 30.974 > 49 50 P 0.65093657766538 0.09207912848214 0.16666666666667 30.974 > 49 51 P 0.15093657766538 0.09207912848214 0.50000000000000 30.974 > 49 52 P 0.65093657766538 0.09207912848214 0.50000000000000 30.974 > 49 53 P 0.15093657766538 0.09207912848214 0.83333333333333 30.974 > 49 54 P 0.65093657766538 0.09207912848214 0.83333333333333 30.974 > 49 55 P 0.34906342233462 0.09207912848214 0.00000000000000 30.974 > 55 56 P 0.84906342233462 0.09207912848214 0.00000000000000 30.974 > 55 57 P 0.34906342233462 0.09207912848214 0.33333333333333 30.974 > 55 58 P 0.84906342233462 0.09207912848214 0.33333333333333 30.974 > 55 59 P 0.34906342233462 0.09207912848214 0.66666666666667 30.974 > 55 60 P 0.84906342233462 0.09207912848214 0.66666666666667 30.974 > 55 61 P 0.40093657766538 0.40792087151786 0.16666666666667 30.974 > 61 62 P 0.90093657766538 0.40792087151786 0.16666666666667 30.974 > 61 63 P 0.40093657766538 0.40792087151786 0.50000000000000 30.974 > 61 64 P 0.90093657766538 0.40792087151786 0.50000000000000 30.974 > 61 65 P 0.40093657766538 0.40792087151786 0.83333333333333 30.974 > 61 66 P 0.90093657766538 0.40792087151786 0.83333333333333 30.974 > 61 67 P 0.09906342233462 0.40792087151786 0.00000000000000 30.974 > 67 68 P 0.59906342233462 0.40792087151786 0.00000000000000 30.974 > 67 69 P 0.09906342233462 0.40792087151786 0.33333333333333 30.974 > 67 70 P 0.59906342233462 0.40792087151786 0.33333333333333 30.974 > 67 71 P 0.09906342233462 0.40792087151786 0.66666666666667 30.974 > 67 72 P 0.59906342233462 0.40792087151786 0.66666666666667 30.974 > 67 73 P 0.40093657766538 0.59207912848214 0.00000000000000 30.974 > 49 74 P 0.90093657766538 0.59207912848214 0.00000000000000 30.974 > 49 75 P 0.40093657766538 0.59207912848214 0.33333333333333 30.974 > 49 76 P 0.90093657766538 0.59207912848214 0.33333333333333 30.974 > 49 77 P 0.40093657766538 0.59207912848214 0.66666666666667 30.974 > 49 78 P 0.90093657766538 0.59207912848214 0.66666666666667 30.974 > 49 79 P 0.09906342233462 0.59207912848214 0.16666666666667 30.974 > 55 80 P 0.59906342233462 0.59207912848214 0.16666666666667 30.974 > 55 81 P 0.09906342233462 0.59207912848214 0.50000000000000 30.974 > 55 82 P 0.59906342233462 0.59207912848214 0.50000000000000 30.974 > 55 83 P 0.09906342233462 0.59207912848214 0.83333333333333 30.974 > 55 84 P 0.59906342233462 0.59207912848214 0.83333333333333 30.974 > 55 85 P 0.15093657766538 0.90792087151786 0.00000000000000 30.974 > 61 86 P 0.65093657766538 0.90792087151786 0.00000000000000 30.974 > 61 87 P 0.15093657766538 0.90792087151786 0.33333333333333 30.974 > 61 88 P 0.65093657766538 0.90792087151786 0.33333333333333 30.974 > 61 89 P 0.15093657766538 0.90792087151786 0.66666666666667 30.974 > 61 90 P 0.65093657766538 0.90792087151786 0.66666666666667 30.974 > 61 91 P 0.34906342233462 0.90792087151786 0.16666666666667 30.974 > 67 92 P 0.84906342233462 0.90792087151786 0.16666666666667 30.974 > 67 93 P 0.34906342233462 0.90792087151786 0.50000000000000 30.974 > 67 94 P 0.84906342233462 0.90792087151786 0.50000000000000 30.974 > 67 95 P 0.34906342233462 0.90792087151786 0.83333333333333 30.974 > 67 96 P 0.84906342233462 0.90792087151786 0.83333333333333 30.974 > 67 97 K 0.37014491212453 0.32344693260425 0.00000000000000 39.098 > 97 98 K 0.87014491212453 0.32344693260425 0.00000000000000 39.098 > 97 99 K 0.37014491212453 0.32344693260425 0.33333333333333 39.098 > 97 100 K 0.87014491212453 0.32344693260425 0.33333333333333 39.098 > 97 101 K 0.37014491212453 0.32344693260425 0.66666666666667 39.098 > 97 102 K 0.87014491212453 0.32344693260425 0.66666666666667 39.098 > 97 103 K 0.37985508787547 0.17655306739575 0.16666666666667 39.098 > 103 104 K 0.87985508787547 0.17655306739575 0.16666666666667 39.098 > 103 105 K 0.37985508787547 0.17655306739575 0.50000000000000 39.098 > 103 106 K 0.87985508787547 0.17655306739575 0.50000000000000 39.098 > 103 107 K 0.37985508787547 0.17655306739575 0.83333333333333 39.098 > 103 108 K 0.87985508787547 0.17655306739575 0.83333333333333 39.098 > 103 109 K 0.12014491212453 0.17655306739575 0.00000000000000 39.098 > 109 110 K 0.62014491212453 0.17655306739575 0.00000000000000 39.098 > 109 111 K 0.12014491212453 0.17655306739575 0.33333333333333 39.098 > 109 112 K 0.62014491212453 0.17655306739575 0.33333333333333 39.098 > 109 113 K 0.12014491212453 0.17655306739575 0.66666666666667 39.098 > 109 114 K 0.62014491212453 0.17655306739575 0.66666666666667 39.098 > 109 115 K 0.12985508787547 0.32344693260425 0.16666666666667 39.098 > 115 116 K 0.62985508787547 0.32344693260425 0.16666666666667 39.098 > 115 117 K 0.12985508787547 0.32344693260425 0.50000000000000 39.098 > 115 118 K 0.62985508787547 0.32344693260425 0.50000000000000 39.098 > 115 119 K 0.12985508787547 0.32344693260425 0.83333333333333 39.098 > 115 120 K 0.62985508787547 0.32344693260425 0.83333333333333 39.098 > 115 121 K 0.12014491212453 0.82344693260425 0.16666666666667 39.098 > 97 122 K 0.62014491212453 0.82344693260425 0.16666666666667 39.098 > 97 123 K 0.12014491212453 0.82344693260425 0.50000000000000 39.098 > 97 124 K 0.62014491212453 0.82344693260425 0.50000000000000 39.098 > 97 125 K 0.12014491212453 0.82344693260425 0.83333333333333 39.098 > 97 126 K 0.62014491212453 0.82344693260425 0.83333333333333 39.098 > 97 127 K 0.12985508787547 0.67655306739575 0.00000000000000 39.098 > 103 128 K 0.62985508787547 0.67655306739575 0.00000000000000 39.098 > 103 129 K 0.12985508787547 0.67655306739575 0.33333333333333 39.098 > 103 130 K 0.62985508787547 0.67655306739575 0.33333333333333 39.098 > 103 131 K 0.12985508787547 0.67655306739575 0.66666666666667 39.098 > 103 132 K 0.62985508787547 0.67655306739575 0.66666666666667 39.098 > 103 133 K 0.37014491212453 0.67655306739575 0.16666666666667 39.098 > 109 134 K 0.87014491212453 0.67655306739575 0.16666666666667 39.098 > 109 135 K 0.37014491212453 0.67655306739575 0.50000000000000 39.098 > 109 136 K 0.87014491212453 0.67655306739575 0.50000000000000 39.098 > 109 137 K 0.37014491212453 0.67655306739575 0.83333333333333 39.098 > 109 138 K 0.87014491212453 0.67655306739575 0.83333333333333 39.098 > 109 139 K 0.37985508787547 0.82344693260425 0.00000000000000 39.098 > 115 140 K 0.87985508787547 0.82344693260425 0.00000000000000 39.098 > 115 141 K 0.37985508787547 0.82344693260425 0.33333333333333 39.098 > 115 142 K 0.87985508787547 0.82344693260425 0.33333333333333 39.098 > 115 143 K 0.37985508787547 0.82344693260425 0.66666666666667 39.098 > 115 144 K 0.87985508787547 0.82344693260425 0.66666666666667 39.098 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1700574 0.0000000 0.0000000 0.0000000 5.3224526 0.0000000 0.0000000 0.0000000 7.0349872 -------------------------- Born effective charges -------------------------- 1 Na 1.3352450 0.0000000 0.0000000 0.0000000 0.3176081 0.0000000 0.0000000 0.0000000 0.8550869 2 Na 1.3352450 0.0000000 0.0000000 0.0000000 0.3176081 0.0000000 0.0000000 0.0000000 0.8550869 3 Al 1.3557113 0.0000000 0.0000000 0.0000000 0.9693753 0.0000000 0.0000000 0.0000000 3.2784226 4 Al 1.3557113 0.0000000 0.0000000 0.0000000 0.9693753 0.0000000 0.0000000 0.0000000 3.2784226 5 P -2.3810319 0.6864467 0.0000000 0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 6 P -2.3810319 -0.6864467 0.0000000 -0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 7 P -2.3810319 -0.6864467 0.0000000 -0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 8 P -2.3810319 0.6864467 0.0000000 0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 9 K 1.0355538 0.2364319 0.0000000 0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 10 K 1.0355538 0.2364319 0.0000000 0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 11 K 1.0355538 -0.2364319 0.0000000 -0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 12 K 1.0355538 -0.2364319 0.0000000 -0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:11:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:11:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.290692120000001 7.280030810000000 3.128418610000001 b 3.290692120000001 -7.280030810000000 3.128418610000001 c 3.290692120000001 7.280030810000000 -3.128418610000001 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 3 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 4 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 5 P 0.59207912848214 0.80187315533076 0.39395228381290 30.974 6 P 0.09207912848214 0.69812684466924 0.79020597315138 30.974 7 P 0.90792087151786 0.30187315533076 0.20979402684862 30.974 8 P 0.40792087151786 0.19812684466924 0.60604771618710 30.974 9 K 0.32344693260425 0.74028982424905 0.06373675685330 39.098 10 K 0.67655306739575 0.25971017575095 0.93626324314670 39.098 11 K 0.17655306739575 0.24028982424905 0.41684289164481 39.098 12 K 0.82344693260425 0.75971017575095 0.58315710835519 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.162768480000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.560061620000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.770511660000004 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.08333333333333 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.08333333333333 22.990 > 1 3 Na 0.00000000000000 0.00000000000000 0.41666666666667 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.41666666666667 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 1 7 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 7 8 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 7 9 Na 0.00000000000000 0.00000000000000 0.58333333333333 22.990 > 7 10 Na 0.50000000000000 0.00000000000000 0.58333333333333 22.990 > 7 11 Na 0.00000000000000 0.00000000000000 0.91666666666667 22.990 > 7 12 Na 0.50000000000000 0.00000000000000 0.91666666666667 22.990 > 7 13 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 14 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 15 Na 0.25000000000000 0.50000000000000 0.58333333333333 22.990 > 1 16 Na 0.75000000000000 0.50000000000000 0.58333333333333 22.990 > 1 17 Na 0.25000000000000 0.50000000000000 0.91666666666667 22.990 > 1 18 Na 0.75000000000000 0.50000000000000 0.91666666666667 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.08333333333333 22.990 > 7 20 Na 0.75000000000000 0.50000000000000 0.08333333333333 22.990 > 7 21 Na 0.25000000000000 0.50000000000000 0.41666666666667 22.990 > 7 22 Na 0.75000000000000 0.50000000000000 0.41666666666667 22.990 > 7 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 7 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 7 25 Al 0.25000000000000 0.00000000000000 0.25000000000000 26.982 > 25 26 Al 0.75000000000000 0.00000000000000 0.25000000000000 26.982 > 25 27 Al 0.25000000000000 0.00000000000000 0.58333333333333 26.982 > 25 28 Al 0.75000000000000 0.00000000000000 0.58333333333333 26.982 > 25 29 Al 0.25000000000000 0.00000000000000 0.91666666666667 26.982 > 25 30 Al 0.75000000000000 0.00000000000000 0.91666666666667 26.982 > 25 31 Al 0.25000000000000 0.00000000000000 0.08333333333333 26.982 > 31 32 Al 0.75000000000000 0.00000000000000 0.08333333333333 26.982 > 31 33 Al 0.25000000000000 0.00000000000000 0.41666666666667 26.982 > 31 34 Al 0.75000000000000 0.00000000000000 0.41666666666667 26.982 > 31 35 Al 0.25000000000000 0.00000000000000 0.75000000000000 26.982 > 31 36 Al 0.75000000000000 0.00000000000000 0.75000000000000 26.982 > 31 37 Al 0.00000000000000 0.50000000000000 0.08333333333333 26.982 > 25 38 Al 0.50000000000000 0.50000000000000 0.08333333333333 26.982 > 25 39 Al 0.00000000000000 0.50000000000000 0.41666666666667 26.982 > 25 40 Al 0.50000000000000 0.50000000000000 0.41666666666667 26.982 > 25 41 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 25 42 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 25 43 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 31 44 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 31 45 Al 0.00000000000000 0.50000000000000 0.58333333333333 26.982 > 31 46 Al 0.50000000000000 0.50000000000000 0.58333333333333 26.982 > 31 47 Al 0.00000000000000 0.50000000000000 0.91666666666667 26.982 > 31 48 Al 0.50000000000000 0.50000000000000 0.91666666666667 26.982 > 31 49 P 0.15093657766538 0.09207912848214 0.16666666666667 30.974 > 49 50 P 0.65093657766538 0.09207912848214 0.16666666666667 30.974 > 49 51 P 0.15093657766538 0.09207912848214 0.50000000000000 30.974 > 49 52 P 0.65093657766538 0.09207912848214 0.50000000000000 30.974 > 49 53 P 0.15093657766538 0.09207912848214 0.83333333333333 30.974 > 49 54 P 0.65093657766538 0.09207912848214 0.83333333333333 30.974 > 49 55 P 0.34906342233462 0.09207912848214 0.00000000000000 30.974 > 55 56 P 0.84906342233462 0.09207912848214 0.00000000000000 30.974 > 55 57 P 0.34906342233462 0.09207912848214 0.33333333333333 30.974 > 55 58 P 0.84906342233462 0.09207912848214 0.33333333333333 30.974 > 55 59 P 0.34906342233462 0.09207912848214 0.66666666666667 30.974 > 55 60 P 0.84906342233462 0.09207912848214 0.66666666666667 30.974 > 55 61 P 0.40093657766538 0.40792087151786 0.16666666666667 30.974 > 61 62 P 0.90093657766538 0.40792087151786 0.16666666666667 30.974 > 61 63 P 0.40093657766538 0.40792087151786 0.50000000000000 30.974 > 61 64 P 0.90093657766538 0.40792087151786 0.50000000000000 30.974 > 61 65 P 0.40093657766538 0.40792087151786 0.83333333333333 30.974 > 61 66 P 0.90093657766538 0.40792087151786 0.83333333333333 30.974 > 61 67 P 0.09906342233462 0.40792087151786 0.00000000000000 30.974 > 67 68 P 0.59906342233462 0.40792087151786 0.00000000000000 30.974 > 67 69 P 0.09906342233462 0.40792087151786 0.33333333333333 30.974 > 67 70 P 0.59906342233462 0.40792087151786 0.33333333333333 30.974 > 67 71 P 0.09906342233462 0.40792087151786 0.66666666666667 30.974 > 67 72 P 0.59906342233462 0.40792087151786 0.66666666666667 30.974 > 67 73 P 0.40093657766538 0.59207912848214 0.00000000000000 30.974 > 49 74 P 0.90093657766538 0.59207912848214 0.00000000000000 30.974 > 49 75 P 0.40093657766538 0.59207912848214 0.33333333333333 30.974 > 49 76 P 0.90093657766538 0.59207912848214 0.33333333333333 30.974 > 49 77 P 0.40093657766538 0.59207912848214 0.66666666666667 30.974 > 49 78 P 0.90093657766538 0.59207912848214 0.66666666666667 30.974 > 49 79 P 0.09906342233462 0.59207912848214 0.16666666666667 30.974 > 55 80 P 0.59906342233462 0.59207912848214 0.16666666666667 30.974 > 55 81 P 0.09906342233462 0.59207912848214 0.50000000000000 30.974 > 55 82 P 0.59906342233462 0.59207912848214 0.50000000000000 30.974 > 55 83 P 0.09906342233462 0.59207912848214 0.83333333333333 30.974 > 55 84 P 0.59906342233462 0.59207912848214 0.83333333333333 30.974 > 55 85 P 0.15093657766538 0.90792087151786 0.00000000000000 30.974 > 61 86 P 0.65093657766538 0.90792087151786 0.00000000000000 30.974 > 61 87 P 0.15093657766538 0.90792087151786 0.33333333333333 30.974 > 61 88 P 0.65093657766538 0.90792087151786 0.33333333333333 30.974 > 61 89 P 0.15093657766538 0.90792087151786 0.66666666666667 30.974 > 61 90 P 0.65093657766538 0.90792087151786 0.66666666666667 30.974 > 61 91 P 0.34906342233462 0.90792087151786 0.16666666666667 30.974 > 67 92 P 0.84906342233462 0.90792087151786 0.16666666666667 30.974 > 67 93 P 0.34906342233462 0.90792087151786 0.50000000000000 30.974 > 67 94 P 0.84906342233462 0.90792087151786 0.50000000000000 30.974 > 67 95 P 0.34906342233462 0.90792087151786 0.83333333333333 30.974 > 67 96 P 0.84906342233462 0.90792087151786 0.83333333333333 30.974 > 67 97 K 0.37014491212453 0.32344693260425 0.00000000000000 39.098 > 97 98 K 0.87014491212453 0.32344693260425 0.00000000000000 39.098 > 97 99 K 0.37014491212453 0.32344693260425 0.33333333333333 39.098 > 97 100 K 0.87014491212453 0.32344693260425 0.33333333333333 39.098 > 97 101 K 0.37014491212453 0.32344693260425 0.66666666666667 39.098 > 97 102 K 0.87014491212453 0.32344693260425 0.66666666666667 39.098 > 97 103 K 0.37985508787547 0.17655306739575 0.16666666666667 39.098 > 103 104 K 0.87985508787547 0.17655306739575 0.16666666666667 39.098 > 103 105 K 0.37985508787547 0.17655306739575 0.50000000000000 39.098 > 103 106 K 0.87985508787547 0.17655306739575 0.50000000000000 39.098 > 103 107 K 0.37985508787547 0.17655306739575 0.83333333333333 39.098 > 103 108 K 0.87985508787547 0.17655306739575 0.83333333333333 39.098 > 103 109 K 0.12014491212453 0.17655306739575 0.00000000000000 39.098 > 109 110 K 0.62014491212453 0.17655306739575 0.00000000000000 39.098 > 109 111 K 0.12014491212453 0.17655306739575 0.33333333333333 39.098 > 109 112 K 0.62014491212453 0.17655306739575 0.33333333333333 39.098 > 109 113 K 0.12014491212453 0.17655306739575 0.66666666666667 39.098 > 109 114 K 0.62014491212453 0.17655306739575 0.66666666666667 39.098 > 109 115 K 0.12985508787547 0.32344693260425 0.16666666666667 39.098 > 115 116 K 0.62985508787547 0.32344693260425 0.16666666666667 39.098 > 115 117 K 0.12985508787547 0.32344693260425 0.50000000000000 39.098 > 115 118 K 0.62985508787547 0.32344693260425 0.50000000000000 39.098 > 115 119 K 0.12985508787547 0.32344693260425 0.83333333333333 39.098 > 115 120 K 0.62985508787547 0.32344693260425 0.83333333333333 39.098 > 115 121 K 0.12014491212453 0.82344693260425 0.16666666666667 39.098 > 97 122 K 0.62014491212453 0.82344693260425 0.16666666666667 39.098 > 97 123 K 0.12014491212453 0.82344693260425 0.50000000000000 39.098 > 97 124 K 0.62014491212453 0.82344693260425 0.50000000000000 39.098 > 97 125 K 0.12014491212453 0.82344693260425 0.83333333333333 39.098 > 97 126 K 0.62014491212453 0.82344693260425 0.83333333333333 39.098 > 97 127 K 0.12985508787547 0.67655306739575 0.00000000000000 39.098 > 103 128 K 0.62985508787547 0.67655306739575 0.00000000000000 39.098 > 103 129 K 0.12985508787547 0.67655306739575 0.33333333333333 39.098 > 103 130 K 0.62985508787547 0.67655306739575 0.33333333333333 39.098 > 103 131 K 0.12985508787547 0.67655306739575 0.66666666666667 39.098 > 103 132 K 0.62985508787547 0.67655306739575 0.66666666666667 39.098 > 103 133 K 0.37014491212453 0.67655306739575 0.16666666666667 39.098 > 109 134 K 0.87014491212453 0.67655306739575 0.16666666666667 39.098 > 109 135 K 0.37014491212453 0.67655306739575 0.50000000000000 39.098 > 109 136 K 0.87014491212453 0.67655306739575 0.50000000000000 39.098 > 109 137 K 0.37014491212453 0.67655306739575 0.83333333333333 39.098 > 109 138 K 0.87014491212453 0.67655306739575 0.83333333333333 39.098 > 109 139 K 0.37985508787547 0.82344693260425 0.00000000000000 39.098 > 115 140 K 0.87985508787547 0.82344693260425 0.00000000000000 39.098 > 115 141 K 0.37985508787547 0.82344693260425 0.33333333333333 39.098 > 115 142 K 0.87985508787547 0.82344693260425 0.33333333333333 39.098 > 115 143 K 0.37985508787547 0.82344693260425 0.66666666666667 39.098 > 115 144 K 0.87985508787547 0.82344693260425 0.66666666666667 39.098 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1700574 0.0000000 0.0000000 0.0000000 5.3224526 0.0000000 0.0000000 0.0000000 7.0349872 -------------------------- Born effective charges -------------------------- 1 Na 1.3352450 0.0000000 0.0000000 0.0000000 0.3176081 0.0000000 0.0000000 0.0000000 0.8550869 2 Na 1.3352450 0.0000000 0.0000000 0.0000000 0.3176081 0.0000000 0.0000000 0.0000000 0.8550869 3 Al 1.3557113 0.0000000 0.0000000 0.0000000 0.9693753 0.0000000 0.0000000 0.0000000 3.2784226 4 Al 1.3557113 0.0000000 0.0000000 0.0000000 0.9693753 0.0000000 0.0000000 0.0000000 3.2784226 5 P -2.3810319 0.6864467 0.0000000 0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 6 P -2.3810319 -0.6864467 0.0000000 -0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 7 P -2.3810319 -0.6864467 0.0000000 -0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 8 P -2.3810319 0.6864467 0.0000000 0.4918614 -1.9858071 0.0000000 0.0000000 0.0000000 -3.1746946 9 K 1.0355538 0.2364319 0.0000000 0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 10 K 1.0355538 0.2364319 0.0000000 0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 11 K 1.0355538 -0.2364319 0.0000000 -0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 12 K 1.0355538 -0.2364319 0.0000000 -0.1340728 1.3423154 0.0000000 0.0000000 0.0000000 1.1079399 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 8 48 ] Grid generation matrix: [ 0 8 8 ] [ 3 0 3 ] [ 8 8 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 295, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/82) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.722 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.568 ( 0.000 0.000 0.000) 0.000 6.880 ( 0.000 0.000 0.000) 0.000 7.180 ( 0.000 0.000 0.000) 0.000 7.566 ( 0.000 0.000 0.000) 0.000 8.229 ( 0.000 0.000 0.000) 0.000 8.709 ( 0.000 0.000 0.000) 0.000 8.990 ( 0.000 0.000 0.000) 0.000 9.029 ( 0.000 0.000 0.000) 0.000 9.378 ( 0.000 0.000 0.000) 0.000 10.908 ( 0.000 0.000 0.000) 0.000 11.241 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/82) ======================= q-point: (-0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 20.066 0.000 -22.033) 29.801 0.852 ( 18.361 0.000 -22.884) 29.339 1.409 ( 25.186 0.000 -41.200) 48.288 2.515 ( -1.508 -0.000 5.008) 5.230 2.541 ( -1.973 -0.000 1.857) 2.710 2.823 ( 11.796 0.000 2.067) 11.976 2.874 ( -5.265 -0.000 -4.723) 7.073 3.012 ( 0.024 0.000 5.735) 5.735 3.110 ( -0.633 -0.000 -1.458) 1.590 3.187 ( -5.928 -0.000 -2.660) 6.498 3.216 ( -3.098 -0.000 -2.706) 4.113 3.341 ( -0.905 -0.000 0.681) 1.132 3.629 ( -8.450 -0.000 0.535) 8.467 4.201 ( 10.993 0.000 -0.430) 11.002 4.446 ( 0.552 0.000 -0.821) 0.989 4.581 ( -11.157 -0.000 -4.675) 12.097 4.685 ( -3.737 -0.000 6.955) 7.895 4.977 ( 3.864 0.000 -3.734) 5.373 5.170 ( 7.640 0.000 0.708) 7.673 5.532 ( 0.676 0.000 -3.827) 3.886 5.581 ( 0.260 0.000 10.832) 10.835 5.839 ( 3.975 0.000 0.739) 4.043 5.925 ( -7.746 -0.000 -1.662) 7.923 6.214 ( 4.421 0.000 -5.826) 7.314 6.486 ( -0.017 0.000 7.081) 7.081 6.891 ( -3.390 -0.000 -3.029) 4.546 7.354 ( 9.760 0.000 12.561) 15.907 7.371 ( 2.328 0.000 16.116) 16.284 8.353 ( -0.097 -0.000 -8.638) 8.639 8.731 ( 2.658 0.000 1.003) 2.841 9.004 ( -0.347 -0.000 -1.803) 1.836 9.022 ( -1.879 -0.000 -1.141) 2.198 10.357 ( -36.292 -0.000 -37.050) 51.864 11.154 ( -3.022 -0.000 4.467) 5.393 11.245 ( 2.847 0.000 3.402) 4.436 11.503 ( -0.585 -0.000 2.508) 2.575 ======================= Grid point 2 (3/82) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 15.501 0.000 -15.311) 21.788 1.608 ( 19.983 0.000 -23.333) 30.720 2.328 ( 1.407 0.000 -6.148) 6.307 2.435 ( -5.472 -0.000 0.328) 5.481 2.484 ( 6.459 0.000 -8.918) 11.011 2.790 ( -4.750 -0.000 0.842) 4.824 2.959 ( -5.979 -0.000 -3.885) 7.130 3.008 ( 10.560 0.000 1.766) 10.707 3.129 ( 0.878 0.000 2.011) 2.194 3.155 ( -1.805 -0.000 2.351) 2.964 3.197 ( -4.671 -0.000 -3.745) 5.987 3.306 ( 5.921 0.000 -4.920) 7.698 3.606 ( -3.283 -0.000 -9.770) 10.307 4.300 ( 2.051 0.000 0.310) 2.074 4.454 ( -3.364 -0.000 -0.350) 3.382 4.529 ( 3.422 0.000 5.408) 6.400 4.544 ( -6.342 -0.000 -3.280) 7.140 5.017 ( -0.274 -0.000 5.219) 5.226 5.125 ( -1.911 -0.000 9.270) 9.465 5.454 ( 0.442 0.000 -0.243) 0.505 5.485 ( -4.952 -0.000 6.039) 7.810 5.795 ( -7.404 -0.000 -4.724) 8.782 6.020 ( 8.706 0.000 -2.069) 8.948 6.347 ( 4.922 0.000 7.931) 9.335 6.435 ( 5.349 0.000 -5.327) 7.549 6.828 ( -2.961 -0.000 3.065) 4.261 7.174 ( 4.137 0.000 9.186) 10.075 7.274 ( -0.443 -0.000 3.999) 4.023 8.501 ( -0.790 -0.000 -7.087) 7.131 8.749 ( 2.361 0.000 1.883) 3.020 9.011 ( -2.460 -0.000 -2.065) 3.212 9.035 ( -1.234 -0.000 -2.317) 2.625 10.415 ( -19.202 -0.000 -21.152) 28.568 11.004 ( -1.103 -0.000 5.160) 5.276 11.198 ( 2.271 0.000 6.643) 7.021 11.431 ( -0.733 -0.000 3.197) 3.280 ======================= Grid point 3 (4/82) ======================= q-point: (-0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 11.090 0.000 -7.305) 13.280 2.163 ( -3.867 -0.000 -9.650) 10.397 2.295 ( 4.682 0.000 7.220) 8.605 2.463 ( -1.380 -0.000 -6.184) 6.337 2.635 ( -2.509 -0.000 -4.820) 5.434 2.801 ( 9.318 0.000 -4.926) 10.540 2.913 ( -5.795 -0.000 -1.758) 6.056 2.970 ( 2.768 0.000 8.204) 8.659 2.980 ( -3.188 -0.000 2.471) 4.033 3.150 ( 6.166 0.000 5.256) 8.103 3.196 ( -7.658 -0.000 -5.093) 9.198 3.675 ( 0.416 0.000 -8.765) 8.775 3.949 ( 6.874 0.000 -19.217) 20.409 4.374 ( -2.106 -0.000 -5.839) 6.207 4.382 ( -1.268 -0.000 3.980) 4.177 4.408 ( -2.350 -0.000 -1.831) 2.980 4.514 ( 3.663 0.000 5.169) 6.335 4.808 ( -1.913 -0.000 9.865) 10.049 4.820 ( -9.117 -0.000 8.389) 12.389 5.147 ( -5.666 -0.000 15.723) 16.713 5.601 ( 2.395 0.000 -8.634) 8.960 5.917 ( -2.619 -0.000 -16.118) 16.329 5.996 ( 1.840 0.000 10.193) 10.358 6.447 ( 6.690 0.000 4.390) 8.002 6.637 ( 8.132 0.000 -2.951) 8.651 6.740 ( 6.319 0.000 3.474) 7.211 7.078 ( -2.820 -0.000 3.952) 4.855 7.161 ( -5.568 -0.000 2.424) 6.073 8.615 ( -0.121 -0.000 -5.156) 5.158 8.746 ( 1.076 0.000 2.043) 2.308 9.015 ( -1.511 -0.000 -2.181) 2.653 9.046 ( -1.733 -0.000 -1.763) 2.472 10.487 ( -12.174 -0.000 -17.023) 20.928 10.896 ( 2.162 0.000 9.912) 10.145 11.110 ( 1.945 0.000 2.470) 3.144 11.343 ( -1.286 -0.000 4.204) 4.397 ======================= Grid point 4 (5/82) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( -4.256 -0.000 -6.557) 7.818 2.213 ( 4.256 0.000 6.557) 7.818 2.346 ( -11.438 -0.000 0.274) 11.441 2.346 ( 11.438 0.000 -0.274) 11.441 2.735 ( 0.309 0.000 -8.082) 8.088 2.735 ( -0.309 -0.000 8.082) 8.088 2.899 ( -4.178 -0.000 -5.401) 6.828 2.899 ( 4.178 0.000 5.401) 6.828 3.133 ( -7.525 -0.000 -3.980) 8.513 3.133 ( 7.525 0.000 3.980) 8.513 3.443 ( 18.167 0.000 -9.015) 20.281 3.443 ( -18.167 -0.000 9.015) 20.281 4.363 ( -5.572 -0.000 0.369) 5.584 4.363 ( 5.572 0.000 -0.369) 5.584 4.446 ( 10.462 0.000 -8.279) 13.341 4.446 ( -10.462 -0.000 8.279) 13.341 4.514 ( -7.721 -0.000 -9.224) 12.029 4.514 ( 7.721 0.000 9.224) 12.029 4.756 ( 6.311 0.000 -6.991) 9.419 4.756 ( -6.311 -0.000 6.991) 9.419 5.809 ( 0.136 -0.000 -9.608) 9.609 5.809 ( -0.136 0.000 9.608) 9.609 6.248 ( -1.838 -0.000 -18.305) 18.397 6.248 ( 1.838 0.000 18.305) 18.397 6.875 ( -10.515 -0.000 1.807) 10.669 6.875 ( 10.515 0.000 -1.807) 10.669 6.954 ( -10.931 -0.000 1.649) 11.054 6.954 ( 10.931 0.000 -1.649) 11.054 8.700 ( 0.150 0.000 -3.300) 3.303 8.700 ( -0.150 -0.000 3.300) 3.303 9.037 ( 0.607 0.000 -0.511) 0.793 9.037 ( -0.607 -0.000 0.511) 0.793 10.667 ( -4.575 -0.000 -16.529) 17.151 10.667 ( 4.575 0.000 16.529) 17.151 11.206 ( 3.422 0.000 -4.368) 5.549 11.206 ( -3.422 -0.000 4.368) 5.549 ======================= Grid point 9 (6/82) ======================= q-point: (-0.35 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -0.000 -4.417 -23.714) 24.122 1.894 ( -0.000 -7.761 -16.994) 18.682 2.393 ( 0.000 7.880 2.308) 8.211 2.418 ( 0.000 1.947 5.459) 5.796 2.502 ( -0.000 -2.839 5.999) 6.637 2.627 ( 0.000 4.713 6.474) 8.008 2.941 ( -0.000 -8.474 -17.131) 19.112 3.044 ( 0.000 4.467 -9.243) 10.265 3.222 ( 0.000 4.412 -3.267) 5.490 3.378 ( -0.000 -5.625 -2.648) 6.217 3.443 ( -0.000 -6.574 -3.014) 7.232 3.458 ( -0.000 -3.948 -4.564) 6.035 3.861 ( -0.000 -7.869 -4.946) 9.294 4.047 ( 0.000 -0.413 13.838) 13.844 4.362 ( 0.000 1.353 12.112) 12.188 4.380 ( 0.000 8.438 2.896) 8.921 4.497 ( 0.000 3.038 -18.422) 18.670 5.273 ( -0.000 -1.126 -7.954) 8.033 5.281 ( 0.000 3.134 -2.280) 3.876 5.404 ( 0.000 0.542 -2.161) 2.228 5.579 ( 0.000 0.076 4.842) 4.843 5.726 ( 0.000 0.694 26.381) 26.390 5.888 ( -0.000 -0.456 -7.037) 7.052 6.144 ( 0.000 2.862 2.646) 3.898 6.180 ( -0.000 -0.653 -4.023) 4.076 6.586 ( 0.000 -1.103 15.905) 15.944 7.141 ( -0.000 -0.228 -4.189) 4.196 7.220 ( 0.000 0.567 -0.660) 0.871 8.641 ( 0.000 0.570 -4.015) 4.055 8.693 ( -0.000 -0.690 0.692) 0.977 9.072 ( 0.000 0.665 -1.699) 1.824 9.082 ( -0.000 -0.532 -0.330) 0.626 10.922 ( 0.000 3.010 -1.228) 3.251 10.929 ( -0.000 -1.722 3.202) 3.636 11.172 ( -0.000 -7.241 0.712) 7.276 11.410 ( 0.000 9.950 0.335) 9.956 ======================= Grid point 10 (7/82) ======================= q-point: (-0.48 -0.02 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -2.000 -1.123 -5.739) 6.180 2.112 ( -2.592 1.396 5.490) 6.230 2.255 ( 7.114 -4.322 -9.747) 12.817 2.390 ( 4.940 6.144 5.958) 9.882 2.479 ( 2.493 -2.041 0.148) 3.225 2.530 ( 0.949 1.819 3.110) 3.726 3.024 ( -4.938 -2.047 -4.606) 7.056 3.053 ( -8.475 -0.521 8.037) 11.691 3.248 ( -2.586 -0.171 2.788) 3.807 3.314 ( -7.222 4.201 -7.748) 11.395 3.615 ( 10.727 -3.715 -6.260) 12.963 3.702 ( 6.926 2.627 -3.475) 8.182 3.895 ( -1.814 -7.364 -4.179) 8.659 4.028 ( 2.716 -0.276 1.876) 3.312 4.159 ( 3.606 -2.626 7.153) 8.430 4.345 ( 0.665 10.289 -1.385) 10.403 4.888 ( -5.670 -3.975 -19.533) 20.724 4.957 ( -3.296 2.045 24.870) 25.170 5.255 ( -12.506 -0.692 -4.771) 13.403 5.273 ( -12.802 0.637 2.809) 13.122 5.544 ( 6.058 -0.515 7.975) 10.028 5.555 ( 6.458 0.285 -6.432) 9.119 6.090 ( 5.601 -0.675 1.746) 5.905 6.118 ( 5.755 1.514 -0.261) 5.956 6.350 ( 3.579 -0.656 7.254) 8.115 6.358 ( 3.259 0.016 -8.372) 8.984 7.194 ( -0.606 -0.641 -1.398) 1.653 7.210 ( -0.208 0.645 1.829) 1.951 8.680 ( 0.635 -0.620 1.598) 1.828 8.696 ( 0.104 0.625 -1.737) 1.849 9.078 ( -0.163 -0.660 0.472) 0.827 9.096 ( -0.165 0.748 -0.436) 0.881 10.844 ( -2.404 -4.546 4.303) 6.706 10.944 ( -0.548 2.992 -2.051) 3.669 11.154 ( -2.383 -6.389 -2.251) 7.180 11.338 ( -4.605 7.695 1.562) 9.103 ======================= Grid point 11 (8/82) ======================= q-point: ( 0.40 -0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 1.654 0.672 11.596) 11.733 2.157 ( 5.001 6.060 8.259) 11.400 2.223 ( 0.525 -0.534 1.113) 1.341 2.445 ( 2.448 -1.621 5.150) 5.928 2.524 ( 3.089 -5.993 -0.755) 6.785 2.678 ( -0.327 -6.571 11.312) 13.086 2.765 ( 1.708 4.376 -9.128) 10.266 3.103 ( 0.999 -1.395 -6.665) 6.883 3.212 ( -3.607 5.836 -4.211) 8.050 3.233 ( -7.416 4.945 -1.454) 9.031 3.637 ( -5.669 5.203 10.653) 13.141 3.813 ( 2.081 2.937 0.557) 3.642 3.935 ( 2.450 -0.560 1.406) 2.880 3.997 ( -1.688 -1.936 6.822) 7.290 4.273 ( 6.718 -1.839 -5.926) 9.145 4.453 ( 2.542 2.625 -1.305) 3.880 4.575 ( 6.436 -1.408 6.553) 9.292 4.892 ( -9.154 -4.524 -3.297) 10.729 4.967 ( -12.920 0.794 1.889) 13.082 5.272 ( -9.917 0.035 -14.873) 17.876 5.475 ( 4.093 -1.960 7.991) 9.190 5.851 ( 6.593 -2.050 -7.233) 10.000 5.930 ( -2.886 -1.216 9.910) 10.393 6.293 ( 10.571 0.539 -1.045) 10.636 6.474 ( 9.389 0.275 0.712) 9.420 6.663 ( 3.232 0.631 -13.533) 13.928 7.142 ( -1.171 0.545 2.037) 2.412 7.178 ( -2.542 -1.438 -0.346) 2.941 8.630 ( -0.087 0.216 4.167) 4.174 8.731 ( 0.963 0.306 -1.318) 1.661 9.050 ( -0.841 -0.608 1.636) 1.938 9.068 ( -1.761 0.508 1.641) 2.460 10.535 ( -9.980 -6.243 14.364) 18.571 11.054 ( 3.447 2.748 -6.093) 7.521 11.208 ( -4.371 1.285 -3.075) 5.497 11.228 ( -1.332 0.716 -2.900) 3.271 ======================= Grid point 12 (9/82) ======================= q-point: ( 0.27 -0.02 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 5.334 -0.269 10.830) 12.076 2.121 ( 9.837 6.314 4.624) 12.570 2.284 ( 1.555 -0.028 0.571) 1.657 2.402 ( 2.200 -1.970 3.402) 4.505 2.432 ( 3.698 -5.232 8.521) 10.662 2.659 ( 1.559 -7.177 -3.126) 7.982 2.837 ( -4.813 8.674 0.752) 9.948 3.064 ( -4.093 2.103 4.619) 6.520 3.249 ( -1.020 -0.379 -5.590) 5.695 3.316 ( -2.946 2.763 0.792) 4.116 3.385 ( 3.759 5.357 -1.991) 6.841 3.592 ( -5.251 1.104 16.547) 17.396 3.755 ( -7.067 1.459 0.231) 7.219 4.007 ( 4.086 -2.912 1.324) 5.189 4.330 ( -3.672 1.455 6.018) 7.198 4.462 ( -1.594 -1.055 0.888) 2.108 4.758 ( 10.956 1.571 -0.337) 11.073 4.802 ( -4.909 -4.534 -6.312) 9.192 5.038 ( 1.226 -1.837 -18.219) 18.353 5.350 ( -0.379 -0.426 2.088) 2.165 5.439 ( -0.983 -1.144 -5.438) 5.643 5.709 ( -4.294 0.493 2.655) 5.072 6.058 ( 6.654 -2.502 -1.769) 7.325 6.475 ( 3.188 1.588 2.251) 4.213 6.527 ( 4.696 -0.399 6.672) 8.169 6.793 ( -2.719 0.394 -0.164) 2.753 7.153 ( -1.697 -1.393 -3.360) 4.014 7.257 ( 2.035 0.194 -10.680) 10.874 8.521 ( -0.261 0.505 5.899) 5.927 8.799 ( 1.620 0.159 -3.008) 3.420 8.971 ( -2.487 0.144 3.048) 3.937 8.982 ( -1.442 -0.515 2.838) 3.224 10.012 ( -5.696 -3.225 19.516) 20.584 11.092 ( -3.019 0.414 2.629) 4.025 11.277 ( 2.040 2.518 -8.755) 9.336 11.370 ( 0.323 -0.441 -7.083) 7.104 ======================= Grid point 13 (10/82) ======================= q-point: ( 0.15 -0.02 -0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 1.744 0.352 7.408) 7.619 2.167 ( -6.320 -1.049 3.063) 7.101 2.239 ( -2.465 0.723 6.619) 7.100 2.316 ( 5.116 2.848 -2.462) 6.352 2.514 ( 4.232 1.636 2.429) 5.147 2.639 ( -3.388 -0.375 2.181) 4.047 2.715 ( -2.876 -1.409 -2.072) 3.815 2.942 ( 3.446 0.307 7.102) 7.900 3.236 ( -0.814 -0.326 5.264) 5.337 3.289 ( -1.415 -0.369 -2.261) 2.693 3.378 ( -2.645 0.617 -5.335) 5.987 3.467 ( -0.249 -0.259 4.979) 4.992 3.610 ( -7.659 -4.369 -3.786) 9.596 3.994 ( 0.982 0.975 7.457) 7.584 4.165 ( 5.980 -2.640 2.976) 7.182 4.418 ( -0.202 5.066 1.190) 5.208 4.833 ( -7.027 -5.088 -6.135) 10.626 5.012 ( 8.737 4.123 -3.722) 10.353 5.198 ( 1.154 -0.338 9.372) 9.449 5.496 ( 1.193 0.204 -21.596) 21.630 5.563 ( -0.103 -0.055 -5.129) 5.130 5.745 ( -0.416 0.062 -9.590) 9.599 6.187 ( 5.195 -0.763 0.677) 5.294 6.271 ( -3.460 1.649 13.274) 13.817 6.340 ( -1.175 -0.656 13.308) 13.376 6.839 ( -0.798 0.401 -5.373) 5.446 7.223 ( 1.659 -0.293 -3.382) 3.779 7.459 ( -0.114 -0.049 -6.614) 6.615 8.399 ( -0.427 -0.161 5.309) 5.328 8.887 ( 0.027 0.076 2.077) 2.079 8.892 ( -0.141 -0.100 -4.052) 4.056 8.917 ( 0.343 -0.073 2.022) 2.052 9.618 ( 0.701 -0.180 15.352) 15.369 11.010 ( -0.291 -1.082 1.584) 1.940 11.453 ( 0.665 0.605 -5.496) 5.569 11.475 ( -1.185 0.661 -3.831) 4.064 ======================= Grid point 14 (11/82) ======================= q-point: ( 0.02 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -15.046 -0.905 0.000) 15.073 1.864 ( -19.947 -7.450 0.000) 21.293 2.170 ( -1.219 0.406 -0.000) 1.285 2.341 ( -7.609 -0.380 -0.000) 7.619 2.427 ( 1.214 4.479 -0.000) 4.641 2.609 ( -5.655 1.243 -0.000) 5.790 2.772 ( 10.177 -5.040 0.000) 11.357 2.895 ( -0.105 6.623 -0.000) 6.624 3.220 ( -2.066 -2.586 0.000) 3.310 3.307 ( -1.650 -1.041 0.000) 1.951 3.309 ( 0.197 0.645 -0.000) 0.675 3.445 ( 2.761 -4.677 0.000) 5.431 3.547 ( -6.067 -11.380 0.000) 12.897 3.993 ( 9.460 0.247 0.000) 9.464 4.282 ( 6.515 5.158 -0.000) 8.310 4.467 ( 6.691 2.517 -0.000) 7.149 4.689 ( -13.254 -1.471 0.000) 13.336 5.047 ( -1.778 0.545 -0.000) 1.860 5.321 ( 12.529 5.224 -0.000) 13.575 5.592 ( -2.149 0.029 -0.000) 2.149 5.709 ( -13.237 2.988 -0.000) 13.570 5.905 ( -0.609 0.539 -0.000) 0.813 5.984 ( -2.736 -0.141 -0.000) 2.740 6.123 ( 1.246 -0.575 0.000) 1.372 6.318 ( 9.806 -0.794 0.000) 9.838 6.868 ( -2.096 -0.774 0.000) 2.235 7.329 ( 4.635 3.030 -0.000) 5.537 7.555 ( 2.888 -0.815 0.000) 3.001 8.317 ( -1.710 -0.354 0.000) 1.746 8.892 ( 2.372 0.387 -0.000) 2.404 8.912 ( 1.446 0.072 0.000) 1.448 8.920 ( -2.692 -0.261 0.000) 2.704 9.433 ( -0.801 -0.054 0.000) 0.802 11.030 ( 3.486 -0.752 0.000) 3.567 11.459 ( -4.389 0.799 -0.000) 4.461 11.526 ( 1.080 -0.530 0.000) 1.203 ======================= Grid point 15 (12/82) ======================= q-point: (-0.10 -0.02 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -17.372 -5.214 -14.076) 22.959 1.459 ( -23.745 -10.368 -7.235) 26.901 2.100 ( -17.859 -14.479 -20.612) 30.878 2.382 ( 5.496 5.828 1.375) 8.128 2.515 ( -4.388 1.297 0.514) 4.605 2.526 ( 3.569 11.632 -5.735) 13.451 2.906 ( -1.748 11.170 -0.841) 11.337 2.913 ( 1.942 -2.670 0.139) 3.305 3.151 ( 0.041 -3.618 -0.014) 3.618 3.292 ( 2.483 -6.937 0.346) 7.376 3.338 ( -1.976 -7.519 5.296) 9.407 3.462 ( -0.860 -10.306 0.106) 10.342 3.513 ( 7.246 -3.720 -3.857) 9.012 4.270 ( 5.759 2.516 -2.858) 6.904 4.389 ( 3.914 3.771 4.778) 7.237 4.446 ( -4.417 2.079 -6.927) 8.474 4.599 ( 5.412 -0.410 2.566) 6.004 5.022 ( -3.131 2.433 -0.893) 4.064 5.292 ( -8.762 3.386 8.474) 12.650 5.474 ( 5.048 4.638 6.257) 9.281 5.547 ( -0.966 0.128 0.445) 1.071 5.814 ( 4.615 -1.011 4.072) 6.237 5.942 ( -6.365 0.855 -2.197) 6.787 6.276 ( -1.983 -0.183 -8.343) 8.578 6.476 ( 1.950 -0.682 1.811) 2.748 6.834 ( 2.316 -0.650 -0.007) 2.406 7.325 ( 0.478 4.509 6.387) 7.833 7.452 ( -0.995 -0.492 13.223) 13.269 8.370 ( -0.505 -0.978 -6.888) 6.975 8.805 ( -3.660 -0.526 2.948) 4.729 8.973 ( 2.023 0.459 -1.939) 2.839 8.975 ( 2.620 0.355 -2.550) 3.674 9.802 ( 11.037 4.913 -29.689) 32.053 11.091 ( 2.052 -0.753 0.766) 2.316 11.322 ( -4.420 0.133 4.191) 6.092 11.495 ( 1.125 -0.617 5.070) 5.230 ======================= Grid point 16 (13/82) ======================= q-point: (-0.23 -0.02 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -8.841 -8.371 -21.237) 24.480 1.488 ( -5.427 -9.708 -23.276) 25.796 2.332 ( 0.042 -0.467 -10.151) 10.162 2.438 ( -2.283 -1.735 -9.086) 9.528 2.479 ( -3.788 -1.910 -8.012) 9.066 2.679 ( -6.251 4.059 -6.954) 10.193 2.798 ( -0.917 6.314 7.384) 9.758 2.908 ( 1.994 5.498 -0.936) 5.923 3.165 ( 0.857 -2.130 0.933) 2.478 3.284 ( 3.358 -5.370 -0.484) 6.352 3.382 ( 2.489 -8.491 -1.960) 9.063 3.449 ( -0.094 -10.082 -0.241) 10.086 3.749 ( 4.749 -5.504 -4.351) 8.472 4.197 ( -5.653 5.081 -5.958) 9.657 4.387 ( 0.754 4.173 5.142) 6.665 4.492 ( -0.366 1.154 10.586) 10.655 4.579 ( -0.661 2.875 4.135) 5.079 5.048 ( 3.987 0.585 -5.972) 7.205 5.142 ( 2.216 2.797 -1.707) 3.956 5.411 ( -0.531 2.050 1.968) 2.891 5.582 ( 4.809 -0.217 0.707) 4.865 5.846 ( -6.380 0.868 -1.436) 6.597 5.961 ( 9.149 0.224 -2.187) 9.410 6.244 ( -5.486 0.503 12.188) 13.376 6.311 ( -6.899 0.577 -0.077) 6.924 6.899 ( 3.609 -0.725 9.493) 10.182 7.096 ( -4.227 -0.364 4.180) 5.956 7.229 ( -2.279 0.984 1.283) 2.794 8.523 ( 0.650 -0.242 -7.050) 7.084 8.718 ( -1.355 -0.532 1.006) 1.769 9.035 ( 0.057 0.709 -2.170) 2.284 9.054 ( 1.244 -0.339 -1.504) 1.981 10.661 ( 16.039 9.842 -16.321) 24.910 11.029 ( -3.817 0.588 2.710) 4.718 11.199 ( -0.146 -2.815 2.794) 3.969 11.410 ( 2.506 2.266 4.945) 5.989 ======================= Grid point 17 (14/82) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 0.000 12.580 21.515) 24.922 1.459 ( 0.000 10.604 25.741) 27.840 2.278 ( 0.000 11.828 37.231) 39.064 2.450 ( -0.000 -6.978 1.926) 7.239 2.451 ( -0.000 -5.291 -0.365) 5.303 2.599 ( 0.000 1.734 -1.309) 2.172 2.798 ( -0.000 -6.316 -7.792) 10.031 2.926 ( -0.000 -3.952 2.262) 4.553 3.186 ( 0.000 -0.093 1.114) 1.118 3.311 ( 0.000 5.543 1.441) 5.727 3.404 ( 0.000 10.399 0.693) 10.422 3.460 ( 0.000 7.247 -1.049) 7.323 3.800 ( 0.000 6.305 1.374) 6.453 4.132 ( -0.000 -8.229 10.252) 13.146 4.381 ( -0.000 -0.413 -8.421) 8.431 4.498 ( -0.000 -2.691 -10.040) 10.394 4.571 ( -0.000 -3.166 -8.223) 8.811 5.090 ( 0.000 0.054 9.313) 9.313 5.169 ( -0.000 -3.521 7.086) 7.912 5.405 ( -0.000 -1.496 -2.728) 3.112 5.634 ( 0.000 0.351 1.421) 1.464 5.781 ( 0.000 0.597 1.481) 1.597 6.115 ( -0.000 -3.863 0.997) 3.990 6.153 ( 0.000 2.109 -0.712) 2.226 6.212 ( -0.000 -1.064 -15.757) 15.793 6.951 ( -0.000 1.013 -20.291) 20.317 7.039 ( 0.000 0.224 5.673) 5.678 7.199 ( -0.000 -0.150 0.978) 0.990 8.530 ( 0.000 -0.021 7.189) 7.189 8.705 ( 0.000 0.579 -0.597) 0.832 9.033 ( -0.000 -0.667 2.104) 2.208 9.067 ( 0.000 0.341 1.133) 1.184 10.894 ( -0.000 -14.920 10.232) 18.092 10.918 ( 0.000 0.404 -0.726) 0.831 11.199 ( 0.000 3.864 -1.875) 4.295 11.445 ( -0.000 -3.320 -4.755) 5.799 ======================= Grid point 18 (15/82) ======================= q-point: ( 0.17 -0.04 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 8.001 15.951 17.956) 25.315 1.056 ( 16.646 14.901 16.723) 27.907 1.700 ( 21.244 22.126 32.843) 44.939 2.441 ( -1.311 -5.667 -2.005) 6.152 2.469 ( 0.546 -7.210 -1.384) 7.362 2.588 ( -1.191 -10.593 3.387) 11.185 2.891 ( -0.371 -7.976 -0.584) 8.006 2.914 ( 0.174 -2.285 0.608) 2.371 3.173 ( 0.166 4.971 -0.885) 5.052 3.298 ( 0.262 10.565 -1.621) 10.691 3.365 ( -4.388 9.117 -0.252) 10.121 3.463 ( -0.744 8.340 -0.379) 8.382 3.677 ( -8.614 3.534 1.912) 9.505 4.123 ( 12.426 -4.229 1.594) 13.223 4.483 ( -5.594 -1.041 -4.637) 7.341 4.573 ( -8.924 -1.735 1.929) 9.294 4.697 ( -4.549 0.047 -8.590) 9.720 4.968 ( 1.647 -1.796 2.937) 3.816 5.124 ( 7.854 -3.872 0.005) 8.757 5.521 ( 0.177 -3.855 -6.273) 7.365 5.541 ( -0.642 -0.559 1.257) 1.518 5.842 ( 3.137 -0.072 -0.721) 3.220 5.927 ( -5.598 -0.474 2.251) 6.053 6.228 ( 2.921 2.165 2.939) 4.675 6.482 ( 0.810 -0.451 -6.995) 7.056 6.894 ( -3.382 0.262 3.086) 4.586 7.283 ( 5.282 -3.552 -6.806) 9.318 7.399 ( 3.983 0.786 -16.662) 17.149 8.363 ( 0.234 0.746 8.364) 8.400 8.741 ( 2.582 0.782 -1.228) 2.964 8.992 ( -0.429 -0.880 1.901) 2.138 9.023 ( -1.877 0.019 1.432) 2.361 10.097 ( -19.467 -17.110 41.621) 49.031 11.062 ( 6.138 -2.168 -0.923) 6.575 11.255 ( 2.089 0.682 -2.348) 3.216 11.545 ( -4.038 2.624 -7.322) 8.764 ======================= Grid point 19 (16/82) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 19.414 8.463 -0.000) 21.178 1.406 ( 27.137 10.909 -0.000) 29.248 1.839 ( 26.857 18.659 -0.000) 32.702 2.422 ( -9.156 -12.351 0.000) 15.375 2.446 ( -0.857 -6.234 0.000) 6.292 2.536 ( 2.253 -4.271 0.000) 4.828 2.871 ( 1.984 -11.422 0.000) 11.593 2.912 ( -2.497 4.459 -0.000) 5.111 3.162 ( -1.755 4.236 -0.000) 4.585 3.297 ( -0.786 5.598 -0.000) 5.653 3.404 ( 4.878 11.820 -0.000) 12.787 3.467 ( 0.365 6.842 -0.000) 6.852 3.473 ( -9.119 3.502 -0.000) 9.769 4.229 ( -14.022 -1.147 0.000) 14.068 4.370 ( 5.647 -5.161 0.000) 7.650 4.457 ( 1.052 -2.425 0.000) 2.643 4.627 ( -8.534 0.969 -0.000) 8.588 4.991 ( 4.259 -1.037 0.000) 4.384 5.389 ( 12.624 -5.206 0.000) 13.655 5.539 ( 3.098 -0.045 0.000) 3.098 5.565 ( -6.117 -4.721 0.000) 7.727 5.887 ( 1.199 -0.884 0.000) 1.490 5.919 ( 3.647 0.109 0.000) 3.649 6.159 ( -2.329 2.293 -0.000) 3.268 6.476 ( -6.190 0.093 -0.000) 6.190 6.843 ( 0.172 0.977 -0.000) 0.992 7.410 ( -3.061 -7.320 0.000) 7.934 7.625 ( -3.728 0.235 -0.000) 3.736 8.280 ( 1.906 0.600 -0.000) 1.999 8.849 ( 4.610 0.313 -0.000) 4.620 8.934 ( -1.898 -0.618 0.000) 1.996 8.956 ( -2.974 -0.201 0.000) 2.980 9.413 ( 1.207 0.140 -0.000) 1.215 11.098 ( -2.586 -0.254 0.000) 2.598 11.365 ( 5.263 -0.683 0.000) 5.307 11.552 ( -2.298 1.496 -0.000) 2.742 ======================= Grid point 20 (17/82) ======================= q-point: (-0.08 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 12.794 -1.733 -10.893) 16.892 1.892 ( 20.232 6.521 -2.617) 21.418 2.245 ( -3.351 -2.237 -4.231) 5.842 2.342 ( 3.975 2.908 -3.432) 6.003 2.487 ( 0.347 -7.233 -4.225) 8.384 2.617 ( 4.702 2.720 -1.090) 5.541 2.782 ( -9.371 3.290 -0.552) 9.947 2.958 ( 2.061 -6.344 -5.547) 8.675 3.226 ( 2.550 3.341 -0.506) 4.233 3.271 ( 0.641 2.214 3.132) 3.889 3.336 ( 4.322 0.176 -1.532) 4.589 3.413 ( -4.019 3.089 0.658) 5.111 3.531 ( 4.200 11.338 0.804) 12.118 4.087 ( -8.944 -1.146 -7.781) 11.910 4.282 ( -5.712 -4.704 0.315) 7.406 4.478 ( -5.554 -2.828 -1.019) 6.315 4.653 ( 10.816 3.532 2.180) 11.585 5.068 ( 1.274 -3.451 0.903) 3.788 5.317 ( -8.311 -3.498 -1.390) 9.124 5.451 ( 4.865 -1.497 17.364) 18.094 5.563 ( 0.391 -0.030 4.679) 4.695 5.756 ( -1.607 0.588 8.584) 8.753 6.086 ( 8.455 -2.044 -4.989) 10.028 6.299 ( 0.078 -0.346 -11.253) 11.259 6.396 ( -5.944 1.625 -6.136) 8.696 6.820 ( 0.675 0.623 3.680) 3.792 7.278 ( -3.567 -2.610 4.171) 6.077 7.458 ( 0.079 0.479 8.647) 8.660 8.384 ( 0.934 0.746 -5.634) 5.760 8.865 ( 2.419 0.280 3.896) 4.594 8.916 ( -2.635 -0.070 -2.045) 3.336 8.940 ( -1.691 -0.410 -2.479) 3.029 9.662 ( -4.326 -1.165 -19.451) 19.960 11.036 ( -2.756 1.390 -0.557) 3.137 11.403 ( 3.864 -0.064 5.674) 6.865 11.485 ( -0.434 -0.464 3.623) 3.678 ======================= Grid point 21 (18/82) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -3.884 -0.777 -11.549) 12.210 2.187 ( 5.469 0.733 -0.254) 5.524 2.302 ( -0.000 -1.612 -2.518) 2.989 2.417 ( -2.447 0.492 -6.406) 6.875 2.577 ( -8.300 2.290 -2.794) 9.052 2.635 ( 3.693 0.280 0.290) 3.715 2.743 ( 3.852 -4.839 -5.257) 8.117 3.024 ( -0.276 0.103 -0.695) 0.754 3.199 ( 3.490 0.241 4.160) 5.436 3.235 ( 1.417 -0.025 8.118) 8.241 3.489 ( 4.577 2.903 0.522) 5.444 3.547 ( -3.131 2.599 -14.691) 15.244 3.586 ( 4.352 0.695 -6.157) 7.572 4.110 ( -3.906 -4.602 -3.646) 7.052 4.267 ( 0.950 1.334 -6.145) 6.359 4.451 ( -1.076 -2.524 -2.184) 3.507 4.720 ( 3.994 7.450 5.154) 9.900 4.912 ( -4.728 -5.173 6.499) 9.558 5.063 ( -1.120 -0.063 20.979) 21.009 5.347 ( -0.391 -1.154 3.827) 4.017 5.446 ( -1.079 1.471 -2.262) 2.906 5.658 ( 0.600 -0.336 -2.845) 2.927 6.147 ( -1.981 0.382 4.853) 5.256 6.496 ( 1.004 -0.994 -7.462) 7.594 6.577 ( 0.061 0.678 -10.425) 10.447 6.759 ( 0.306 -0.003 1.041) 1.085 7.144 ( -1.368 -0.242 4.453) 4.664 7.276 ( 0.222 0.017 11.182) 11.184 8.515 ( 0.474 0.133 -5.779) 5.800 8.816 ( 0.132 0.037 3.340) 3.343 8.942 ( 0.112 0.008 -3.137) 3.139 8.970 ( -0.373 0.015 -2.923) 2.946 9.971 ( -1.713 0.429 -18.627) 18.710 11.051 ( 1.218 1.704 -2.240) 3.067 11.272 ( 1.488 -2.050 11.524) 11.799 11.397 ( -1.243 0.008 4.440) 4.611 ======================= Grid point 22 (19/82) ======================= q-point: (-0.33 -0.04 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( -5.593 2.422 -11.198) 12.749 2.246 ( -1.125 -1.810 -5.680) 6.067 2.253 ( -4.614 -1.401 1.786) 5.143 2.468 ( 0.255 -0.639 -1.894) 2.015 2.600 ( -4.871 3.889 -3.975) 7.392 2.650 ( 1.752 6.313 -5.356) 8.462 2.829 ( -4.173 -4.878 -0.216) 6.423 3.043 ( 6.406 -0.465 4.596) 7.898 3.116 ( 3.096 -3.661 5.749) 7.485 3.284 ( -9.212 -3.352 7.044) 12.071 3.444 ( 13.309 -4.068 -8.484) 16.299 3.662 ( 11.600 5.893 7.469) 15.003 4.009 ( -3.281 -2.538 -17.870) 18.345 4.111 ( -8.312 -2.366 -10.642) 13.709 4.385 ( -3.916 -0.847 1.326) 4.220 4.474 ( 0.549 0.833 -0.510) 1.121 4.620 ( 1.868 4.378 6.091) 7.730 4.742 ( 6.146 2.419 8.855) 11.047 4.801 ( 2.916 -3.825 0.549) 4.840 5.121 ( 5.633 -0.263 17.737) 18.612 5.563 ( -4.723 1.667 -10.678) 11.795 5.884 ( 1.621 0.872 -13.783) 13.905 5.957 ( -3.997 1.635 7.394) 8.563 6.459 ( -6.178 -0.611 3.566) 7.159 6.656 ( -9.211 -0.643 -4.205) 10.146 6.741 ( -4.778 0.136 5.536) 7.314 7.091 ( 4.268 0.719 2.077) 4.801 7.113 ( 3.683 0.036 2.836) 4.648 8.626 ( 0.314 -0.327 -4.498) 4.521 8.749 ( -0.833 -0.059 2.235) 2.386 9.027 ( 1.798 -0.227 -2.334) 2.955 9.031 ( 1.301 0.324 -1.869) 2.300 10.374 ( 6.060 3.569 -16.567) 17.997 11.045 ( 3.637 -3.551 13.348) 14.283 11.152 ( 1.478 -1.836 -3.038) 3.845 11.252 ( -3.033 2.230 5.007) 6.265 ======================= Grid point 23 (20/82) ======================= q-point: ( 0.54 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( -0.969 1.945 -2.989) 3.696 2.105 ( -1.449 -1.575 2.175) 3.051 2.359 ( -2.050 3.997 1.304) 4.678 2.482 ( -2.414 -6.130 1.927) 6.864 2.561 ( -5.973 0.098 -3.296) 6.823 2.581 ( -6.297 -1.678 0.291) 6.523 2.927 ( 3.775 3.467 -10.494) 11.679 2.968 ( 0.067 1.323 5.905) 6.052 3.142 ( 8.378 -0.959 2.967) 8.939 3.167 ( 6.904 -2.781 3.179) 8.093 3.652 ( 7.809 8.665 9.732) 15.192 3.797 ( 0.137 -2.840 -1.033) 3.025 3.977 ( -11.000 2.565 4.576) 12.187 4.092 ( -5.268 -6.093 -8.376) 11.620 4.256 ( -6.157 3.642 -4.426) 8.412 4.373 ( -2.595 -6.516 3.627) 7.896 4.784 ( 4.778 6.040 12.128) 14.367 4.889 ( 3.775 -3.066 -15.598) 16.339 4.981 ( 15.224 0.205 2.700) 15.463 4.992 ( 15.533 -0.603 0.006) 15.544 5.674 ( -6.884 0.476 -11.086) 13.058 5.684 ( -6.437 -0.223 8.652) 10.787 6.172 ( -2.867 1.312 -12.035) 12.441 6.208 ( -3.217 -1.487 11.026) 11.581 6.472 ( -8.831 0.342 0.901) 8.883 6.480 ( -9.929 -0.282 -0.117) 9.934 7.164 ( 2.973 1.085 1.044) 3.333 7.190 ( 2.383 -0.984 -1.705) 3.091 8.693 ( -0.578 0.182 -2.108) 2.193 8.698 ( -0.076 -0.203 2.341) 2.351 9.068 ( 0.953 0.631 -0.094) 1.146 9.084 ( 1.114 -0.679 0.057) 1.306 10.768 ( 5.110 5.090 -9.682) 12.074 10.897 ( 5.379 -5.395 9.283) 12.009 11.124 ( -0.295 5.625 1.800) 5.914 11.257 ( 2.913 -5.180 -2.132) 6.314 ======================= Grid point 24 (21/82) ======================= q-point: ( 0.42 -0.04 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -5.886 1.406 21.028) 21.881 1.907 ( -3.002 7.123 18.024) 19.611 2.289 ( 4.563 -1.737 -5.179) 7.117 2.471 ( -0.176 -1.494 0.497) 1.585 2.557 ( -4.845 -2.321 -6.561) 8.480 2.647 ( -1.887 -3.650 -7.238) 8.324 2.914 ( 1.850 2.340 7.012) 7.620 3.088 ( -2.016 -0.599 10.812) 11.015 3.141 ( 5.714 -3.649 1.880) 7.035 3.311 ( 6.704 4.279 -0.611) 7.976 3.480 ( -2.594 7.071 8.870) 11.636 3.510 ( -5.171 7.927 7.796) 12.262 3.832 ( 1.129 6.032 3.647) 7.138 4.156 ( -8.986 -0.468 -11.157) 14.333 4.336 ( 4.501 -9.419 -2.200) 10.668 4.372 ( -0.884 -0.520 -6.012) 6.098 4.518 ( -2.627 -1.750 10.016) 10.501 5.162 ( 9.971 -1.349 2.006) 10.260 5.182 ( 9.115 -0.260 3.252) 9.681 5.437 ( -1.995 -1.188 2.951) 3.756 5.481 ( 8.934 0.155 -9.377) 12.952 5.763 ( -6.855 -1.685 -13.386) 15.133 6.026 ( 1.310 -1.201 3.611) 4.024 6.067 ( -8.097 0.541 2.549) 8.506 6.315 ( -8.181 -0.762 -1.049) 8.283 6.596 ( -1.276 1.181 -15.572) 15.669 7.141 ( 0.114 0.277 3.688) 3.700 7.226 ( -0.279 -0.832 0.084) 0.881 8.637 ( 0.456 -0.334 4.303) 4.340 8.701 ( -0.880 0.549 -0.755) 1.283 9.073 ( 0.277 -0.302 1.394) 1.453 9.078 ( 0.330 0.164 0.882) 0.956 10.856 ( 6.116 -4.349 5.498) 9.303 10.947 ( -0.475 3.045 -4.864) 5.758 11.155 ( 1.522 6.260 -1.508) 6.617 11.359 ( 4.074 -8.007 -0.945) 9.034 ======================= Grid point 25 (22/82) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -0.000 -0.000 -26.979) 26.979 0.701 ( -0.000 -0.000 -33.885) 33.885 1.102 ( -0.000 -0.000 -53.748) 53.748 2.558 ( 0.000 0.000 1.601) 1.601 2.594 ( 0.000 0.000 1.327) 1.327 2.622 ( 0.000 0.000 1.733) 1.733 2.904 ( -0.000 -0.000 -4.598) 4.598 3.011 ( 0.000 0.000 7.889) 7.889 3.137 ( -0.000 -0.000 -3.840) 3.840 3.254 ( -0.000 -0.000 -3.510) 3.510 3.260 ( 0.000 0.000 2.640) 2.640 3.374 ( 0.000 0.000 3.239) 3.239 3.729 ( 0.000 0.000 0.924) 0.924 4.050 ( -0.000 -0.000 -7.819) 7.819 4.437 ( -0.000 -0.000 -0.076) 0.076 4.725 ( 0.000 0.000 10.048) 10.048 4.725 ( 0.000 0.000 2.867) 2.867 4.927 ( -0.000 -0.000 -5.705) 5.705 5.089 ( -0.000 -0.000 -4.752) 4.752 5.525 ( -0.000 -0.000 -5.432) 5.432 5.559 ( 0.000 0.000 9.527) 9.527 5.801 ( 0.000 0.000 2.158) 2.158 6.039 ( -0.000 -0.000 -9.288) 9.288 6.136 ( 0.000 0.000 0.592) 0.592 6.485 ( 0.000 0.000 8.496) 8.496 6.927 ( -0.000 -0.000 -4.428) 4.428 7.183 ( -0.000 -0.000 -0.444) 0.444 7.345 ( 0.000 0.000 18.520) 18.520 8.355 ( -0.000 -0.000 -9.408) 9.408 8.706 ( 0.000 0.000 0.244) 0.244 9.005 ( -0.000 -0.000 -1.431) 1.431 9.040 ( -0.000 -0.000 -0.972) 0.972 10.904 ( 0.000 0.000 0.195) 0.195 11.186 ( 0.000 0.000 5.582) 5.582 11.216 ( 0.000 0.000 2.474) 2.474 11.529 ( -0.000 -0.000 -1.426) 1.426 ======================= Grid point 26 (23/82) ======================= q-point: (-0.19 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 15.837 0.000 -26.630) 30.984 1.364 ( 5.314 0.000 -25.328) 25.879 2.234 ( 9.938 0.000 -37.321) 38.622 2.424 ( -3.555 -0.000 4.237) 5.531 2.505 ( -1.973 -0.000 1.662) 2.579 2.786 ( 12.105 0.000 1.879) 12.250 2.840 ( -0.624 -0.000 7.691) 7.716 3.019 ( -0.064 -0.000 -5.737) 5.737 3.163 ( -6.068 -0.000 -3.772) 7.145 3.217 ( 1.742 0.000 -1.398) 2.233 3.255 ( -4.988 -0.000 -1.143) 5.117 3.288 ( -2.818 -0.000 0.971) 2.981 3.677 ( -3.580 -0.000 -3.513) 5.016 4.263 ( 1.472 0.000 -5.844) 6.027 4.430 ( 4.999 0.000 7.395) 8.926 4.508 ( -1.346 -0.000 5.468) 5.631 4.611 ( -0.767 -0.000 3.794) 3.871 5.049 ( -2.607 -0.000 -4.781) 5.446 5.174 ( -2.912 -0.000 -1.127) 3.122 5.436 ( 1.202 0.000 2.944) 3.179 5.581 ( -4.521 -0.000 0.583) 4.558 5.854 ( 7.738 0.000 -2.600) 8.163 5.962 ( -9.820 -0.000 -2.621) 10.164 6.258 ( 4.066 0.000 15.261) 15.793 6.317 ( 7.242 0.000 -3.255) 7.940 6.890 ( -3.452 -0.000 10.169) 10.739 7.092 ( 4.311 0.000 3.862) 5.787 7.242 ( 3.141 0.000 1.532) 3.495 8.520 ( -0.975 -0.000 -7.461) 7.525 8.712 ( 1.406 0.000 0.910) 1.675 9.044 ( 0.120 0.000 -2.112) 2.115 9.049 ( -1.377 -0.000 -1.355) 1.931 10.768 ( -15.130 -0.000 -10.716) 18.540 11.029 ( -1.224 -0.000 7.449) 7.548 11.163 ( 1.349 0.000 4.645) 4.837 11.481 ( -4.918 -0.000 0.059) 4.919 ======================= Grid point 27 (24/82) ======================= q-point: (-0.31 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 6.263 0.000 -13.350) 14.746 2.060 ( 14.253 0.000 -20.409) 24.894 2.247 ( 0.134 0.000 7.211) 7.212 2.454 ( -0.762 -0.000 -2.667) 2.774 2.667 ( -0.426 -0.000 -2.904) 2.935 2.699 ( 1.700 0.000 6.712) 6.924 2.910 ( 3.183 0.000 5.308) 6.189 3.062 ( -7.790 -0.000 0.071) 7.791 3.087 ( -3.393 -0.000 0.161) 3.397 3.122 ( -6.602 -0.000 -1.603) 6.794 3.332 ( -5.612 -0.000 -9.033) 10.634 3.553 ( 10.723 0.000 -16.024) 19.281 3.823 ( 5.790 0.000 -10.353) 11.862 4.345 ( 8.221 0.000 9.656) 12.682 4.365 ( -0.838 -0.000 -7.948) 7.992 4.465 ( -2.424 -0.000 9.613) 9.914 4.487 ( -0.504 -0.000 -0.643) 0.817 4.941 ( -11.286 -0.000 1.323) 11.364 5.006 ( -10.304 -0.000 2.644) 10.638 5.290 ( -9.103 -0.000 13.844) 16.568 5.535 ( 4.229 0.000 -6.800) 8.008 5.920 ( 6.037 0.000 11.555) 13.037 5.970 ( -3.212 -0.000 -12.115) 12.534 6.276 ( 10.935 0.000 0.016) 10.935 6.481 ( 8.079 0.000 0.449) 8.092 6.629 ( 4.366 0.000 13.362) 14.058 7.123 ( -1.558 -0.000 -1.426) 2.112 7.230 ( -1.689 -0.000 1.169) 2.054 8.625 ( -0.825 -0.000 -5.100) 5.166 8.720 ( 1.514 0.000 1.210) 1.938 9.047 ( -1.606 -0.000 -1.358) 2.104 9.075 ( -1.064 -0.000 -1.583) 1.907 10.745 ( -13.313 -0.000 -13.253) 18.785 10.877 ( 0.002 0.000 7.507) 7.507 11.079 ( 1.214 0.000 4.606) 4.763 11.376 ( -3.087 -0.000 2.494) 3.969 ======================= Grid point 28 (25/82) ======================= q-point: (-0.44 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 6.830 0.000 8.672) 11.039 2.175 ( 4.724 0.000 -3.950) 6.158 2.288 ( -3.320 -0.000 -3.478) 4.809 2.527 ( -5.950 -0.000 -0.149) 5.952 2.685 ( 4.790 0.000 3.622) 6.006 2.725 ( 1.146 0.000 8.732) 8.807 2.869 ( -1.257 -0.000 -2.410) 2.718 2.941 ( 3.192 0.000 1.022) 3.352 3.099 ( -3.686 -0.000 -2.578) 4.498 3.125 ( 9.564 0.000 -12.066) 15.397 3.321 ( -11.040 -0.000 -6.686) 12.906 3.736 ( -11.162 -0.000 3.767) 11.781 4.208 ( 12.656 0.000 -9.889) 16.061 4.275 ( 4.556 0.000 5.415) 7.077 4.340 ( 8.184 0.000 9.162) 12.285 4.460 ( -3.797 -0.000 -0.988) 3.923 4.645 ( 2.941 0.000 -4.948) 5.756 4.701 ( -14.174 -0.000 9.494) 17.060 4.721 ( -11.793 -0.000 -14.193) 18.453 4.862 ( -4.665 -0.000 6.909) 8.337 5.776 ( 3.822 0.000 11.527) 12.144 5.776 ( 3.324 0.000 -8.555) 9.178 6.202 ( 2.611 0.000 17.334) 17.529 6.261 ( 0.558 0.000 -16.341) 16.351 6.661 ( 11.299 0.000 -0.679) 11.319 6.717 ( 13.074 0.000 0.175) 13.075 7.050 ( -7.288 -0.000 -0.168) 7.290 7.123 ( -6.468 -0.000 1.466) 6.632 8.698 ( -0.002 -0.000 -3.183) 3.183 8.700 ( 0.191 0.000 2.753) 2.760 9.041 ( -0.855 -0.000 -0.287) 0.902 9.062 ( -1.783 -0.000 0.320) 1.811 10.639 ( -1.434 -0.000 14.597) 14.667 10.806 ( -9.481 -0.000 -15.239) 17.947 11.126 ( 4.917 0.000 -3.027) 5.774 11.260 ( -2.532 -0.000 4.045) 4.772 ======================= Grid point 29 (26/82) ======================= q-point: ( 0.44 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 7.701 0.000 10.116) 12.714 2.226 ( -7.255 -0.000 2.951) 7.833 2.362 ( 7.131 0.000 -0.110) 7.132 2.414 ( -6.913 -0.000 -4.281) 8.131 2.583 ( 2.570 0.000 5.363) 5.946 2.707 ( 9.166 0.000 7.439) 11.805 2.968 ( -1.349 -0.000 -7.520) 7.640 2.977 ( 2.853 0.000 -0.704) 2.938 3.112 ( -0.709 -0.000 -3.421) 3.494 3.135 ( -16.054 -0.000 5.887) 17.099 3.337 ( -13.527 -0.000 -2.581) 13.771 3.560 ( 10.868 0.000 -1.859) 11.026 4.045 ( -2.160 -0.000 25.501) 25.592 4.316 ( 6.697 0.000 4.320) 7.969 4.347 ( -3.818 -0.000 3.993) 5.524 4.443 ( -4.381 -0.000 -4.057) 5.970 4.539 ( 3.389 0.000 0.673) 3.455 4.688 ( 2.745 0.000 -15.810) 16.046 4.825 ( -1.993 -0.000 -7.846) 8.095 5.085 ( 0.656 0.000 -18.249) 18.261 5.611 ( 1.715 0.000 10.328) 10.470 5.874 ( 1.471 0.000 16.857) 16.921 5.995 ( 1.730 0.000 -8.808) 8.977 6.520 ( -0.784 -0.000 -7.077) 7.120 6.755 ( -2.147 -0.000 8.141) 8.419 6.803 ( 1.105 0.000 4.544) 4.677 7.052 ( 3.705 0.000 -5.414) 6.560 7.058 ( -1.913 -0.000 -9.141) 9.339 8.620 ( -0.536 -0.000 4.743) 4.773 8.757 ( -0.055 -0.000 -2.654) 2.654 9.003 ( -0.509 -0.000 2.689) 2.736 9.021 ( 0.608 0.000 1.966) 2.058 10.325 ( 4.282 0.000 17.608) 18.121 10.965 ( -5.131 -0.000 -11.269) 12.382 11.150 ( -2.248 -0.000 -0.537) 2.311 11.302 ( 3.394 0.000 -4.948) 6.000 ======================= Grid point 30 (27/82) ======================= q-point: ( 0.31 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( -5.316 -0.000 17.020) 17.831 1.901 ( -17.896 -0.000 5.874) 18.835 2.347 ( 1.304 0.000 3.667) 3.892 2.372 ( -2.971 -0.000 1.649) 3.397 2.558 ( -1.648 -0.000 1.542) 2.257 2.715 ( 2.223 0.000 3.998) 4.575 2.811 ( 7.702 0.000 5.238) 9.314 3.082 ( 6.070 0.000 -0.228) 6.075 3.130 ( -2.515 -0.000 -8.386) 8.755 3.160 ( -4.550 -0.000 -3.079) 5.493 3.254 ( -8.028 -0.000 -4.787) 9.347 3.454 ( -7.481 -0.000 11.896) 14.053 3.564 ( 1.029 0.000 14.967) 15.002 4.273 ( 5.891 0.000 6.919) 9.087 4.361 ( 6.355 0.000 2.398) 6.793 4.477 ( -2.457 -0.000 -5.298) 5.840 4.559 ( 0.261 0.000 -0.103) 0.281 5.023 ( 0.076 -0.000 -9.629) 9.629 5.097 ( 1.362 0.000 -17.818) 17.870 5.411 ( 2.549 0.000 -10.295) 10.606 5.445 ( 1.524 0.000 6.772) 6.942 5.688 ( 3.589 0.000 4.797) 5.991 6.145 ( -3.554 -0.000 -3.326) 4.868 6.441 ( -4.985 -0.000 2.090) 5.405 6.522 ( -3.655 -0.000 8.522) 9.273 6.778 ( 2.149 0.000 -0.128) 2.153 7.225 ( 4.196 0.000 -4.037) 5.823 7.242 ( -2.848 -0.000 -11.140) 11.498 8.497 ( -0.417 -0.000 6.432) 6.446 8.792 ( -1.944 -0.000 -2.784) 3.395 8.963 ( 2.210 0.000 2.679) 3.473 9.001 ( 2.141 0.000 2.616) 3.380 10.109 ( 12.118 0.000 20.959) 24.210 10.996 ( -0.340 -0.000 -1.619) 1.655 11.247 ( -2.950 -0.000 -9.220) 9.681 11.426 ( 0.476 0.000 -4.030) 4.058 ======================= Grid point 31 (28/82) ======================= q-point: ( 0.19 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -23.511 -0.000 17.849) 29.519 1.317 ( -27.478 -0.000 7.714) 28.540 1.890 ( -23.143 -0.000 25.486) 34.425 2.468 ( 6.298 0.000 -3.011) 6.980 2.521 ( -1.849 -0.000 -4.628) 4.983 2.710 ( 9.200 0.000 6.691) 11.376 2.945 ( 8.160 0.000 -0.666) 8.187 3.027 ( -7.807 -0.000 -1.302) 7.915 3.108 ( 0.513 0.000 5.258) 5.283 3.168 ( -6.260 -0.000 -1.319) 6.397 3.205 ( -2.729 -0.000 -2.637) 3.795 3.331 ( 0.778 0.000 -2.895) 2.998 3.466 ( 7.653 0.000 3.460) 8.399 4.302 ( 8.317 0.000 2.738) 8.756 4.434 ( 2.678 0.000 1.097) 2.894 4.448 ( -5.134 -0.000 1.665) 5.398 4.603 ( 4.179 0.000 -2.135) 4.693 5.051 ( -3.614 -0.000 2.273) 4.269 5.335 ( -8.634 -0.000 -10.094) 13.283 5.530 ( 5.978 0.000 -6.110) 8.548 5.548 ( -0.968 -0.000 -0.729) 1.212 5.800 ( 4.684 0.000 -4.938) 6.806 5.949 ( -7.478 -0.000 3.262) 8.158 6.279 ( -2.413 -0.000 9.492) 9.794 6.468 ( 2.606 0.000 -2.442) 3.571 6.826 ( 2.525 0.000 0.218) 2.534 7.415 ( 2.587 0.000 -10.253) 10.574 7.417 ( -2.203 -0.000 -11.853) 12.056 8.355 ( -0.496 -0.000 6.860) 6.878 8.798 ( -3.839 -0.000 -2.888) 4.804 8.973 ( 3.021 0.000 1.499) 3.372 8.984 ( 1.749 0.000 2.733) 3.244 9.868 ( 16.059 0.000 32.429) 36.187 11.082 ( 4.178 0.000 -2.589) 4.915 11.317 ( -4.465 -0.000 -4.662) 6.455 11.502 ( -0.114 -0.000 -3.544) 3.546 ======================= Grid point 32 (29/82) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -26.017 -0.000 0.000) 26.017 0.661 ( -33.948 -0.000 0.000) 33.948 0.823 ( -42.038 -0.000 0.000) 42.038 2.565 ( 1.233 0.000 -0.000) 1.233 2.608 ( 2.149 0.000 -0.000) 2.149 2.815 ( 6.301 0.000 -0.000) 6.301 2.875 ( -7.881 -0.000 0.000) 7.881 3.073 ( 0.512 0.000 -0.000) 0.512 3.081 ( 2.723 0.000 -0.000) 2.723 3.127 ( 4.655 0.000 -0.000) 4.655 3.159 ( -2.921 -0.000 0.000) 2.921 3.312 ( -2.149 -0.000 0.000) 2.149 3.691 ( 13.468 0.000 -0.000) 13.468 4.225 ( -13.629 -0.000 0.000) 13.629 4.436 ( -0.090 -0.000 0.000) 0.090 4.510 ( 13.241 0.000 -0.000) 13.241 4.753 ( 6.360 0.000 -0.000) 6.360 4.900 ( -6.968 -0.000 0.000) 6.968 5.183 ( -12.500 -0.000 0.000) 12.500 5.486 ( -2.233 -0.000 0.000) 2.233 5.763 ( 6.048 0.000 -0.000) 6.048 5.851 ( -2.634 -0.000 0.000) 2.634 5.886 ( -0.645 -0.000 0.000) 0.645 6.146 ( -0.013 -0.000 0.000) 0.013 6.552 ( 1.959 0.000 -0.000) 1.959 6.859 ( 1.882 0.000 -0.000) 1.882 7.564 ( 0.302 0.000 -0.000) 0.302 7.789 ( 8.985 0.000 -0.000) 8.985 8.241 ( -1.222 -0.000 0.000) 1.222 8.756 ( -4.325 -0.000 0.000) 4.325 8.976 ( 1.377 0.000 -0.000) 1.377 9.009 ( 2.037 0.000 -0.000) 2.037 9.389 ( -1.000 -0.000 0.000) 1.000 11.198 ( 3.738 0.000 -0.000) 3.738 11.283 ( -3.316 -0.000 0.000) 3.316 11.548 ( 0.047 0.000 -0.000) 0.047 ======================= Grid point 33 (30/82) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -0.000 -2.944 -3.105) 4.278 2.130 ( -0.000 -0.109 -16.472) 16.472 2.181 ( -0.000 -1.569 11.508) 11.615 2.331 ( 0.000 7.971 3.077) 8.544 2.457 ( -0.000 -3.527 0.535) 3.567 2.521 ( 0.000 1.944 3.138) 3.691 3.091 ( -0.000 -3.136 -2.714) 4.147 3.192 ( 0.000 5.303 -3.811) 6.531 3.237 ( -0.000 -6.744 14.435) 15.933 3.379 ( 0.000 4.414 -11.616) 12.426 3.508 ( -0.000 -1.491 -2.881) 3.243 3.589 ( 0.000 5.201 -1.823) 5.511 3.929 ( -0.000 -7.061 -2.836) 7.609 3.991 ( -0.000 -7.193 -7.600) 10.464 4.126 ( 0.000 -0.681 9.822) 9.846 4.339 ( 0.000 11.363 0.192) 11.364 4.955 ( -0.000 -2.472 -23.788) 23.916 4.994 ( 0.000 1.087 30.440) 30.460 5.393 ( -0.000 -0.853 -5.516) 5.582 5.414 ( 0.000 0.804 3.868) 3.951 5.477 ( 0.000 -0.268 4.867) 4.874 5.480 ( -0.000 -0.085 -4.284) 4.285 6.017 ( -0.000 -0.659 -5.339) 5.379 6.046 ( 0.000 1.734 6.547) 6.773 6.321 ( 0.000 -0.803 10.246) 10.278 6.331 ( -0.000 -0.003 -10.998) 10.998 7.198 ( -0.000 -0.454 -1.508) 1.574 7.210 ( 0.000 0.517 1.803) 1.876 8.673 ( -0.000 -0.852 1.428) 1.663 8.695 ( 0.000 0.846 -1.519) 1.739 9.079 ( -0.000 -0.651 0.656) 0.925 9.096 ( 0.000 0.749 -0.624) 0.974 10.863 ( -0.000 -3.971 2.212) 4.545 10.948 ( 0.000 1.980 0.071) 1.981 11.181 ( -0.000 -7.005 -2.310) 7.376 11.388 ( 0.000 8.716 2.023) 8.947 ======================= Grid point 34 (31/82) ======================= q-point: ( 0.46 -0.08 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 0.146 5.586 13.323) 14.447 2.100 ( 0.245 8.523 12.063) 14.772 2.227 ( -0.434 -2.343 -1.215) 2.675 2.386 ( 3.048 -3.557 3.395) 5.785 2.480 ( 1.763 -7.016 -1.410) 7.370 2.619 ( 3.983 0.883 -4.072) 5.764 2.832 ( -6.366 -5.365 6.732) 10.706 3.113 ( -2.182 0.368 -3.233) 3.918 3.223 ( 1.722 9.241 2.447) 9.714 3.415 ( -9.178 4.295 -2.163) 10.362 3.598 ( 7.384 2.326 8.286) 11.340 3.706 ( 5.470 8.377 0.880) 10.043 3.934 ( -1.799 -0.494 -0.613) 1.963 4.103 ( -4.654 -5.720 -7.125) 10.254 4.153 ( 5.166 -2.275 -4.477) 7.205 4.405 ( 1.851 2.938 2.228) 4.125 4.452 ( 5.046 -1.858 12.647) 13.743 5.070 ( -8.851 -5.523 -0.193) 10.434 5.196 ( -9.545 0.512 6.225) 11.407 5.408 ( 1.861 -1.155 4.587) 5.083 5.485 ( -10.506 0.142 -10.951) 15.177 5.719 ( 6.185 -1.867 -10.195) 12.070 6.000 ( -4.009 -0.878 3.727) 5.544 6.078 ( 11.139 0.396 0.983) 11.189 6.306 ( 8.234 -0.049 -0.289) 8.239 6.619 ( 1.451 0.666 -15.804) 15.884 7.149 ( 0.080 0.391 3.904) 3.924 7.204 ( -0.465 -0.885 0.208) 1.021 8.629 ( 0.137 -0.257 3.637) 3.648 8.716 ( 0.493 0.663 -0.670) 1.064 9.057 ( 0.030 -0.677 1.600) 1.737 9.091 ( -0.657 0.607 0.941) 1.298 10.718 ( -8.661 -7.032 10.291) 15.178 10.962 ( 5.383 -2.019 -1.194) 5.872 11.261 ( -2.220 0.667 -7.600) 7.946 11.300 ( -3.744 5.380 1.707) 6.773 ======================= Grid point 35 (32/82) ======================= q-point: ( 0.33 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 2.222 7.249 11.085) 13.431 1.908 ( 11.034 10.000 12.100) 19.187 2.262 ( 0.654 -1.892 -1.862) 2.734 2.334 ( 2.116 -4.191 6.125) 7.718 2.431 ( -1.194 -8.507 7.248) 11.240 2.599 ( 4.213 -12.009 -0.914) 12.759 2.891 ( -0.967 9.294 -0.569) 9.361 3.093 ( 7.314 8.269 11.350) 15.833 3.221 ( -2.060 2.458 -1.033) 3.369 3.311 ( -3.722 4.696 -6.569) 8.891 3.471 ( -4.248 5.025 2.959) 7.215 3.717 ( -7.121 1.112 10.962) 13.119 3.743 ( 4.450 9.016 3.371) 10.604 4.084 ( -9.306 -9.457 -5.785) 14.474 4.313 ( 7.099 2.579 -0.272) 7.558 4.495 ( -0.536 -1.884 -2.242) 2.977 4.554 ( 7.584 -3.597 2.299) 8.703 4.910 ( -6.155 -1.757 -0.143) 6.402 5.028 ( -0.438 -4.037 -9.025) 9.896 5.354 ( -0.072 -2.195 2.921) 3.655 5.492 ( -4.464 0.183 -5.798) 7.320 5.812 ( -6.464 0.128 1.781) 6.706 5.923 ( 6.942 -2.783 -0.065) 7.480 6.381 ( 6.472 1.290 -5.431) 8.547 6.420 ( 6.134 -0.433 2.800) 6.757 6.849 ( -3.155 0.526 -2.435) 4.020 7.172 ( 1.136 -0.196 -4.714) 4.853 7.214 ( 1.374 -1.151 -6.367) 6.614 8.526 ( -0.273 0.657 6.168) 6.209 8.764 ( 1.944 0.398 -2.150) 2.926 9.006 ( -1.102 -0.614 2.570) 2.863 9.024 ( -2.502 0.086 2.623) 3.626 10.171 ( -10.498 -6.999 22.151) 25.493 11.129 ( 2.273 2.305 -0.840) 3.344 11.219 ( 0.355 -0.896 -2.655) 2.824 11.395 ( -2.266 2.762 -9.096) 9.773 ======================= Grid point 36 (33/82) ======================= q-point: ( 0.21 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 5.151 2.675 6.529) 8.736 2.069 ( 14.511 6.951 0.917) 16.116 2.204 ( 2.433 0.796 6.219) 6.725 2.321 ( -1.586 -3.790 1.524) 4.382 2.384 ( 6.303 -1.484 -0.178) 6.477 2.708 ( 4.462 -7.974 -0.241) 9.140 2.734 ( -0.214 4.533 8.802) 9.903 2.943 ( -7.090 5.085 3.126) 9.268 3.278 ( 0.785 -3.014 -0.357) 3.135 3.343 ( -3.270 5.295 1.520) 6.407 3.381 ( 0.637 4.866 2.015) 5.305 3.472 ( -5.570 1.767 -4.250) 7.226 3.748 ( -1.927 5.997 0.013) 6.299 4.000 ( -3.546 -7.000 0.276) 7.851 4.152 ( -5.556 -3.947 9.595) 11.769 4.461 ( -2.799 1.191 -0.545) 3.090 4.739 ( 13.698 3.381 0.008) 14.109 4.960 ( -1.774 -5.250 -6.679) 8.679 5.239 ( -4.032 -2.681 5.387) 7.243 5.407 ( 7.391 -1.951 -17.023) 18.661 5.562 ( 0.569 -0.025 -4.006) 4.046 5.772 ( -2.423 0.673 -7.448) 7.861 6.037 ( 7.748 -1.757 2.988) 8.488 6.299 ( 0.263 0.250 10.847) 10.853 6.431 ( -5.539 1.291 6.519) 8.651 6.844 ( 0.057 1.286 -4.673) 4.847 7.219 ( -0.820 -2.357 -3.039) 3.933 7.462 ( -0.033 -0.050 -8.602) 8.602 8.398 ( 0.375 0.397 5.941) 5.966 8.869 ( 2.147 0.117 -3.710) 4.289 8.914 ( -2.555 -0.066 2.331) 3.459 8.929 ( -1.193 -0.453 2.092) 2.451 9.630 ( -1.938 -1.409 16.949) 17.117 11.049 ( -3.575 -0.249 1.625) 3.935 11.392 ( 4.738 -0.793 -3.487) 5.935 11.513 ( -1.942 2.508 -5.871) 6.673 ======================= Grid point 37 (34/82) ======================= q-point: ( 0.08 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 0.400 -0.799 0.000) 0.893 2.126 ( -6.814 -1.760 0.000) 7.038 2.147 ( 0.813 4.839 -0.000) 4.907 2.391 ( 2.969 2.493 -0.000) 3.877 2.474 ( -1.134 1.874 -0.000) 2.190 2.603 ( 3.076 -6.238 0.000) 6.955 2.751 ( -7.882 3.217 -0.000) 8.513 2.845 ( 6.254 -0.606 0.000) 6.284 3.197 ( -1.495 0.117 -0.000) 1.500 3.318 ( 0.552 -1.656 0.000) 1.745 3.410 ( -1.216 0.626 -0.000) 1.368 3.436 ( -3.903 1.501 -0.000) 4.181 3.651 ( -6.564 -4.866 0.000) 8.171 3.904 ( -0.129 -0.029 0.000) 0.133 4.137 ( 8.369 -3.508 0.000) 9.075 4.405 ( -0.887 5.767 -0.000) 5.835 4.932 ( -10.721 -4.374 0.000) 11.579 5.057 ( 13.347 3.797 -0.000) 13.876 5.060 ( 0.384 -0.016 0.000) 0.384 5.613 ( 0.024 -0.004 0.000) 0.024 5.844 ( 3.260 0.261 -0.000) 3.270 5.908 ( 0.284 0.110 -0.000) 0.305 6.012 ( -0.026 -0.102 0.000) 0.105 6.121 ( 0.131 -0.520 0.000) 0.536 6.194 ( -2.288 0.704 -0.000) 2.394 6.903 ( -1.137 0.828 -0.000) 1.406 7.263 ( 1.912 -0.945 0.000) 2.133 7.527 ( -0.121 -0.057 0.000) 0.134 8.337 ( -0.258 0.001 -0.000) 0.258 8.865 ( 0.138 0.159 -0.000) 0.211 8.896 ( 0.193 -0.164 0.000) 0.253 8.947 ( -0.085 -0.170 0.000) 0.190 9.441 ( -0.037 0.007 -0.000) 0.038 10.993 ( 0.007 -0.925 0.000) 0.925 11.494 ( 2.354 -0.530 0.000) 2.413 11.530 ( -2.863 1.565 -0.000) 3.262 ======================= Grid point 39 (35/82) ======================= q-point: (-0.17 -0.08 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 194 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -12.978 -0.320 -18.305) 22.441 1.701 ( -15.030 -7.148 -15.963) 23.061 2.313 ( 0.527 2.025 1.465) 2.554 2.415 ( 2.296 1.932 -3.280) 4.445 2.592 ( -3.825 -2.551 -6.381) 7.865 2.694 ( 3.606 1.365 -7.726) 8.635 2.858 ( 1.375 7.881 2.002) 8.247 2.957 ( -11.201 -0.062 -5.996) 12.705 3.159 ( 1.355 -2.103 0.361) 2.528 3.212 ( 1.005 -4.889 5.943) 7.761 3.312 ( 4.808 -7.560 -2.547) 9.314 3.491 ( -4.249 -11.704 -4.314) 13.177 3.648 ( 5.163 -3.311 -9.540) 11.342 4.279 ( -0.390 2.848 3.695) 4.682 4.335 ( 3.098 6.838 -1.740) 7.706 4.516 ( -0.873 0.156 5.750) 5.818 4.594 ( -1.213 -0.634 -4.184) 4.402 4.972 ( 2.871 3.146 4.223) 5.998 5.104 ( 1.570 2.109 8.858) 9.240 5.414 ( 0.842 2.664 -0.476) 2.834 5.489 ( 3.794 -0.074 5.296) 6.515 5.804 ( 7.139 -0.576 -3.667) 8.046 5.990 ( -7.915 2.510 -1.232) 8.394 6.355 ( -5.666 -0.802 6.633) 8.761 6.430 ( -5.714 0.393 -4.195) 7.099 6.836 ( 3.069 -0.580 2.781) 4.182 7.174 ( -3.693 0.007 8.351) 9.131 7.251 ( 0.436 1.734 3.987) 4.370 8.510 ( 0.560 -0.678 -6.674) 6.732 8.754 ( -2.255 -0.375 2.000) 3.038 9.014 ( 2.275 -0.113 -2.232) 3.189 9.028 ( 1.399 0.503 -2.386) 2.812 10.339 ( 16.378 6.231 -21.915) 28.059 11.059 ( 0.261 -3.689 2.938) 4.724 11.212 ( -1.245 -1.139 6.022) 6.254 11.386 ( -0.183 2.349 5.008) 5.535 ======================= Grid point 41 (36/82) ======================= q-point: ( 0.23 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 0.000 21.252 16.934) 27.174 0.920 ( 0.000 16.184 26.017) 30.640 1.450 ( 0.000 26.971 38.298) 46.842 2.458 ( -0.000 -7.053 -0.498) 7.071 2.466 ( -0.000 -9.749 -1.402) 9.849 2.584 ( -0.000 -3.254 1.655) 3.651 2.902 ( -0.000 -14.527 0.458) 14.534 2.912 ( 0.000 2.384 0.011) 2.385 3.166 ( 0.000 4.115 0.819) 4.195 3.303 ( 0.000 9.786 -1.831) 9.956 3.408 ( 0.000 10.109 -0.635) 10.129 3.483 ( 0.000 7.706 -0.850) 7.753 3.792 ( 0.000 4.830 -0.252) 4.836 3.959 ( -0.000 -5.883 5.340) 7.945 4.543 ( 0.000 1.355 -10.057) 10.148 4.681 ( -0.000 -3.687 -2.988) 4.746 4.730 ( -0.000 -0.235 -8.125) 8.129 4.976 ( -0.000 -1.067 -2.813) 3.009 5.038 ( -0.000 -4.389 5.278) 6.864 5.516 ( -0.000 -3.734 -7.737) 8.591 5.545 ( 0.000 0.859 5.062) 5.135 5.812 ( 0.000 0.288 -2.138) 2.157 5.993 ( -0.000 -3.320 8.392) 9.025 6.190 ( 0.000 5.161 -2.878) 5.910 6.468 ( -0.000 -1.358 -8.271) 8.381 6.935 ( 0.000 0.294 4.092) 4.103 7.186 ( 0.000 0.287 0.098) 0.304 7.357 ( -0.000 0.919 -18.320) 18.343 8.361 ( 0.000 0.523 9.109) 9.124 8.716 ( 0.000 0.811 -0.479) 0.943 8.995 ( -0.000 -0.799 1.515) 1.713 9.041 ( 0.000 0.024 1.213) 1.213 10.374 ( -0.000 -36.713 46.517) 59.260 10.939 ( 0.000 2.772 -1.095) 2.981 11.237 ( 0.000 1.692 -1.683) 2.387 11.600 ( 0.000 2.182 -9.282) 9.535 ======================= Grid point 42 (37/82) ======================= q-point: ( 0.10 -0.10 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 12.922 19.889 -0.000) 23.718 0.885 ( 25.812 16.555 -0.000) 30.665 1.314 ( 25.104 32.288 -0.000) 40.899 2.460 ( -0.557 -7.424 0.000) 7.445 2.499 ( 0.544 -10.549 0.000) 10.563 2.562 ( -2.717 -9.564 0.000) 9.943 2.832 ( 1.733 -13.829 0.000) 13.937 2.913 ( 0.285 5.402 -0.000) 5.410 3.188 ( 2.164 6.511 -0.000) 6.861 3.329 ( -2.210 8.281 -0.000) 8.571 3.388 ( -5.781 12.874 -0.000) 14.112 3.443 ( 1.855 8.428 -0.000) 8.629 3.674 ( -9.859 1.223 -0.000) 9.935 4.112 ( 14.634 -3.533 0.000) 15.054 4.491 ( -13.105 -1.683 0.000) 13.213 4.608 ( -10.137 -1.909 0.000) 10.315 4.854 ( -18.829 3.143 -0.000) 19.089 4.883 ( 7.184 -1.395 0.000) 7.318 5.129 ( 12.452 -4.412 0.000) 13.210 5.486 ( 2.229 -0.043 0.000) 2.229 5.670 ( -2.725 -8.418 0.000) 8.848 5.850 ( 2.438 -0.121 0.000) 2.441 5.874 ( 0.993 -0.954 0.000) 1.377 6.207 ( -2.816 5.679 -0.000) 6.339 6.547 ( -1.551 -0.460 0.000) 1.618 6.862 ( -1.796 0.245 -0.000) 1.812 7.411 ( 5.166 -11.298 0.000) 12.423 7.636 ( 3.962 -2.431 0.000) 4.649 8.250 ( 1.160 0.742 -0.000) 1.377 8.761 ( 3.950 0.723 -0.000) 4.016 8.966 ( -1.288 -0.790 0.000) 1.511 9.006 ( -2.002 -0.279 0.000) 2.022 9.392 ( 0.937 0.241 -0.000) 0.967 11.071 ( 6.471 -2.179 0.000) 6.828 11.280 ( 2.890 0.137 0.000) 2.893 11.634 ( -6.170 2.860 -0.000) 6.800 ======================= Grid point 44 (38/82) ======================= q-point: (-0.15 -0.10 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 8.853 -5.471 -13.955) 17.409 1.981 ( 13.553 5.101 -7.052) 16.107 2.298 ( -0.676 -1.544 -1.515) 2.267 2.419 ( 2.732 0.785 -2.146) 3.561 2.601 ( -2.081 -7.049 -6.751) 9.979 2.653 ( 0.475 5.791 -2.815) 6.457 2.780 ( -6.628 -2.204 0.422) 6.998 3.049 ( -0.608 -1.844 -0.753) 2.082 3.180 ( 0.770 3.845 6.039) 7.201 3.222 ( -2.272 4.749 0.378) 5.277 3.304 ( 10.290 3.111 3.172) 11.208 3.567 ( -1.668 2.337 -15.765) 16.025 3.588 ( 2.589 7.701 -7.512) 11.066 4.191 ( -6.118 -9.415 0.551) 11.242 4.294 ( -2.470 0.746 -3.585) 4.418 4.497 ( -2.620 -1.055 -0.446) 2.860 4.644 ( 3.848 6.066 -0.952) 7.247 4.950 ( -0.339 -5.689 9.740) 11.285 5.081 ( -0.977 -1.508 17.643) 17.734 5.373 ( -2.379 -1.710 3.699) 4.719 5.459 ( -0.374 -0.175 -0.145) 0.438 5.695 ( -4.168 0.573 -4.157) 5.914 6.118 ( 4.791 -2.256 2.553) 5.879 6.447 ( 3.864 0.701 -2.144) 4.474 6.528 ( 4.373 0.271 -7.786) 8.934 6.783 ( -2.345 0.393 0.032) 2.378 7.194 ( -2.675 -1.973 4.129) 5.300 7.251 ( 1.893 0.342 10.678) 10.850 8.506 ( 0.233 0.689 -6.145) 6.188 8.795 ( 1.851 0.205 2.880) 3.430 8.966 ( -2.312 0.202 -2.784) 3.624 8.995 ( -1.921 -0.477 -2.707) 3.354 10.082 ( -9.968 -2.366 -20.594) 23.001 11.046 ( -0.571 3.395 -0.002) 3.443 11.241 ( 1.666 0.040 9.757) 9.898 11.400 ( 0.694 -1.770 4.585) 4.964 ======================= Grid point 45 (39/82) ======================= q-point: (-0.27 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( -4.228 0.579 -11.540) 12.303 2.226 ( 3.380 -0.029 -3.156) 4.625 2.324 ( -1.401 -1.835 0.181) 2.316 2.429 ( 2.178 0.707 5.335) 5.806 2.634 ( -0.921 3.348 -5.297) 6.334 2.704 ( -5.575 -0.847 -5.643) 7.977 2.911 ( -2.192 -2.554 -6.417) 7.247 2.958 ( 2.283 -1.153 5.923) 6.452 3.075 ( 2.828 -0.603 3.506) 4.545 3.203 ( 6.632 0.412 -3.974) 7.742 3.376 ( 7.667 4.529 6.412) 10.973 3.565 ( -8.408 -0.834 6.109) 10.426 4.042 ( 1.177 -0.157 -25.593) 25.621 4.199 ( -0.981 -4.397 -6.558) 7.956 4.363 ( 2.424 0.798 -3.743) 4.530 4.504 ( -1.367 -0.079 -2.749) 3.072 4.612 ( -1.523 7.141 6.501) 9.776 4.688 ( -1.339 -0.014 15.626) 15.683 4.767 ( 1.855 -4.815 6.555) 8.342 5.069 ( -0.306 -0.806 18.146) 18.166 5.624 ( -0.875 0.622 -10.005) 10.062 5.872 ( -0.701 -0.104 -16.932) 16.947 6.004 ( -0.889 0.472 8.701) 8.760 6.513 ( 0.442 -0.381 6.682) 6.707 6.763 ( 0.987 0.453 -8.106) 8.178 6.805 ( -0.466 0.106 -4.765) 4.789 7.044 ( -1.802 -0.377 5.558) 5.855 7.056 ( 0.861 -0.119 9.385) 9.425 8.620 ( 0.263 -0.005 -4.668) 4.675 8.758 ( 0.027 0.025 2.663) 2.663 9.003 ( 0.252 0.014 -2.688) 2.700 9.022 ( -0.303 0.028 -1.968) 1.991 10.333 ( -2.132 0.376 -17.377) 17.511 10.978 ( 2.738 0.797 13.869) 14.159 11.131 ( 0.825 -1.082 -2.224) 2.607 11.301 ( -1.573 -0.081 5.003) 5.245 ======================= Grid point 46 (40/82) ======================= q-point: ( 0.60 -0.10 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( -6.321 1.512 -7.712) 10.085 2.163 ( -5.015 -0.963 5.590) 7.571 2.338 ( 3.577 3.983 0.004) 5.354 2.452 ( 4.975 -5.306 2.137) 7.581 2.672 ( -5.478 0.820 -2.383) 6.030 2.726 ( -6.660 -3.202 -2.153) 7.696 2.876 ( 3.907 4.894 -3.972) 7.416 2.988 ( 7.519 -1.695 2.802) 8.201 3.062 ( -6.229 0.065 -3.497) 7.144 3.102 ( -7.015 -1.672 10.100) 12.410 3.449 ( 12.338 9.173 8.910) 17.770 3.654 ( 12.722 -7.140 -7.934) 16.606 4.207 ( -11.408 0.235 9.806) 15.045 4.231 ( -8.680 -1.973 -7.069) 11.367 4.380 ( -6.718 2.392 -4.926) 8.667 4.435 ( -2.758 -2.049 1.981) 3.966 4.689 ( 9.274 1.697 -1.331) 9.522 4.699 ( 13.991 -0.138 -7.852) 16.044 4.734 ( 5.863 2.495 17.870) 18.972 4.820 ( 4.435 -3.436 -8.096) 9.850 5.780 ( -3.888 0.424 -2.158) 4.467 5.784 ( -3.850 0.249 0.665) 3.915 6.215 ( -1.990 1.136 -16.918) 17.073 6.245 ( -0.949 -1.228 16.449) 16.522 6.674 ( -11.759 1.049 0.323) 11.810 6.702 ( -12.652 -1.177 -0.105) 12.707 7.069 ( 7.117 1.499 0.485) 7.289 7.106 ( 6.700 -1.383 -1.137) 6.935 8.698 ( -0.060 0.037 2.801) 2.802 8.700 ( -0.135 -0.059 -2.592) 2.596 9.046 ( 1.062 0.425 0.310) 1.185 9.057 ( 1.522 -0.414 -0.329) 1.611 10.680 ( 3.274 3.269 -14.332) 15.060 10.763 ( 7.140 -3.327 14.608) 16.596 11.160 ( -2.665 2.665 3.162) 4.920 11.226 ( 0.908 -2.611 -3.617) 4.552 ======================= Grid point 47 (41/82) ======================= q-point: ( 0.48 -0.10 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -5.875 -0.330 13.957) 15.147 2.050 ( -9.705 1.558 16.775) 19.442 2.247 ( -0.242 -0.628 -3.500) 3.564 2.460 ( 1.006 0.512 1.611) 1.967 2.637 ( -3.850 -3.365 -3.756) 6.345 2.682 ( -1.409 -0.240 -3.307) 3.602 2.870 ( 2.852 -5.579 2.445) 6.725 3.071 ( 1.951 3.628 2.977) 5.083 3.093 ( -0.333 1.370 -5.693) 5.865 3.158 ( 8.411 2.596 -0.666) 8.828 3.449 ( 5.808 8.543 9.990) 14.370 3.662 ( -8.575 7.647 11.299) 16.114 3.862 ( -4.286 3.431 9.525) 10.994 4.222 ( 6.064 -11.485 -1.159) 13.039 4.319 ( -6.853 -2.119 -6.894) 9.949 4.409 ( -2.925 1.302 -2.254) 3.915 4.584 ( -3.630 1.660 0.562) 4.030 4.938 ( 12.707 0.086 0.014) 12.707 4.985 ( 10.370 -1.991 -2.798) 10.924 5.279 ( 9.537 -0.636 -14.012) 16.961 5.518 ( -4.275 -1.489 7.159) 8.470 5.898 ( -6.092 -1.740 -9.930) 11.778 5.959 ( 2.818 -1.023 11.053) 11.453 6.281 ( -10.740 0.448 -0.377) 10.756 6.474 ( -8.674 -0.301 -0.232) 8.682 6.643 ( -3.869 0.978 -13.232) 13.821 7.129 ( 1.371 0.483 1.743) 2.270 7.213 ( 2.036 -1.382 -0.887) 2.616 8.626 ( 0.573 0.109 4.799) 4.835 8.723 ( -1.357 0.274 -1.231) 1.852 9.053 ( 1.611 0.443 1.506) 2.250 9.067 ( 1.015 -0.560 1.497) 1.893 10.678 ( 12.031 -5.211 12.960) 18.435 10.948 ( 0.217 5.113 -7.935) 9.442 11.128 ( 1.005 3.694 -1.996) 4.317 11.307 ( 0.922 -4.942 -3.023) 5.866 ======================= Grid point 49 (42/82) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -0.000 -0.000 -28.666) 28.666 1.328 ( -0.000 -0.000 -28.195) 28.195 2.110 ( -0.000 -0.000 -45.722) 45.722 2.522 ( 0.000 0.000 2.023) 2.023 2.556 ( 0.000 0.000 3.103) 3.103 2.576 ( 0.000 0.000 2.620) 2.620 2.842 ( 0.000 0.000 8.788) 8.788 3.015 ( -0.000 -0.000 -6.142) 6.142 3.200 ( 0.000 0.000 2.217) 2.217 3.241 ( -0.000 -0.000 -6.306) 6.306 3.304 ( -0.000 -0.000 -1.540) 1.540 3.321 ( 0.000 0.000 1.040) 1.040 3.716 ( -0.000 -0.000 -0.036) 0.036 4.249 ( -0.000 -0.000 -11.640) 11.640 4.372 ( 0.000 0.000 11.264) 11.264 4.521 ( 0.000 0.000 5.125) 5.125 4.611 ( 0.000 0.000 8.910) 8.910 5.081 ( -0.000 -0.000 -9.018) 9.018 5.209 ( -0.000 -0.000 -6.606) 6.606 5.421 ( 0.000 0.000 3.622) 3.622 5.629 ( -0.000 -0.000 -2.318) 2.318 5.771 ( -0.000 -0.000 -1.435) 1.435 6.130 ( -0.000 -0.000 -0.320) 0.320 6.177 ( -0.000 -0.000 -3.889) 3.889 6.214 ( 0.000 0.000 18.958) 18.958 6.938 ( 0.000 0.000 20.473) 20.473 7.035 ( -0.000 -0.000 -5.791) 5.791 7.201 ( -0.000 -0.000 -1.363) 1.363 8.530 ( -0.000 -0.000 -7.561) 7.561 8.698 ( 0.000 0.000 0.539) 0.539 9.041 ( -0.000 -0.000 -2.048) 2.048 9.062 ( -0.000 -0.000 -1.011) 1.011 10.914 ( -0.000 -0.000 -1.502) 1.502 11.042 ( 0.000 0.000 8.096) 8.096 11.149 ( 0.000 0.000 3.995) 3.995 11.557 ( -0.000 -0.000 -0.919) 0.919 ======================= Grid point 50 (43/82) ======================= q-point: (-0.25 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 12.512 0.000 -25.705) 28.588 1.803 ( 0.854 0.000 -17.858) 17.878 2.302 ( -6.083 -0.000 7.198) 9.424 2.470 ( -0.380 -0.000 1.975) 2.012 2.629 ( 4.943 0.000 3.303) 5.945 2.678 ( 0.743 0.000 7.989) 8.023 2.857 ( 2.230 0.000 -10.476) 10.711 3.118 ( -2.221 -0.000 -3.159) 3.862 3.252 ( -6.097 -0.000 0.992) 6.177 3.262 ( -9.275 -0.000 -5.285) 10.675 3.330 ( 9.281 0.000 -10.961) 14.362 3.402 ( -0.471 -0.000 -13.283) 13.291 3.754 ( 1.362 0.000 -4.477) 4.679 4.161 ( 9.899 0.000 14.329) 17.416 4.383 ( -0.388 -0.000 4.831) 4.846 4.494 ( -0.090 -0.000 -0.360) 0.371 4.499 ( -1.879 -0.000 -6.068) 6.352 5.156 ( -9.528 -0.000 -4.736) 10.640 5.201 ( -9.586 -0.000 -0.616) 9.606 5.454 ( 3.881 0.000 -3.958) 5.543 5.478 ( -9.891 -0.000 10.671) 14.550 5.784 ( 7.120 0.000 14.802) 16.426 6.050 ( -5.441 -0.000 -6.325) 8.343 6.051 ( 12.054 0.000 -1.126) 12.106 6.329 ( 8.005 0.000 1.559) 8.155 6.579 ( 1.241 0.000 15.809) 15.858 7.138 ( -0.196 -0.000 -3.533) 3.539 7.236 ( 0.588 0.000 -0.029) 0.589 8.641 ( -0.730 -0.000 -4.579) 4.637 8.695 ( 1.032 0.000 0.856) 1.341 9.069 ( -0.682 -0.000 -0.593) 0.903 9.083 ( 0.073 0.000 -1.652) 1.653 10.885 ( -0.573 -0.000 6.309) 6.335 10.931 ( -5.639 -0.000 -7.350) 9.264 11.064 ( 0.385 0.000 5.145) 5.160 11.476 ( -6.561 -0.000 0.962) 6.631 ======================= Grid point 51 (44/82) ======================= q-point: (-0.37 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 0.263 0.000 2.030) 2.047 2.120 ( 1.784 0.000 -0.433) 1.836 2.312 ( 1.738 0.000 -3.680) 4.070 2.555 ( 2.933 0.000 7.161) 7.739 2.585 ( 5.195 0.000 8.476) 9.942 2.610 ( 9.747 0.000 -13.009) 16.255 2.879 ( -3.991 -0.000 13.489) 14.067 2.920 ( -3.582 -0.000 -5.441) 6.514 3.167 ( -8.675 -0.000 -5.257) 10.144 3.216 ( -6.333 -0.000 -5.881) 8.642 3.520 ( -9.189 -0.000 -8.970) 12.841 3.815 ( 4.324 0.000 -7.813) 8.929 3.958 ( 11.007 0.000 -3.952) 11.695 4.171 ( 10.133 0.000 7.165) 12.411 4.213 ( 2.541 0.000 9.684) 10.011 4.503 ( -0.773 -0.000 -0.757) 1.082 4.665 ( -5.671 -0.000 -14.213) 15.302 4.926 ( -3.878 -0.000 19.736) 20.113 4.980 ( -14.691 -0.000 -7.936) 16.697 4.999 ( -15.113 -0.000 0.993) 15.146 5.668 ( 7.025 0.000 12.442) 14.288 5.685 ( 6.121 0.000 -7.574) 9.738 6.156 ( 2.434 0.000 12.611) 12.843 6.226 ( 3.154 0.000 -10.496) 10.959 6.468 ( 8.469 0.000 -2.257) 8.765 6.483 ( 10.765 0.000 0.573) 10.781 7.150 ( -3.310 -0.000 -0.709) 3.385 7.202 ( -2.126 -0.000 2.025) 2.936 8.690 ( 0.844 0.000 2.007) 2.177 8.700 ( -0.180 -0.000 -2.485) 2.492 9.060 ( -0.896 -0.000 0.136) 0.907 9.093 ( -1.227 -0.000 -0.075) 1.229 10.703 ( -4.592 -0.000 10.216) 11.201 10.988 ( -8.344 -0.000 -11.716) 14.384 11.030 ( 4.731 0.000 0.069) 4.732 11.323 ( -4.761 -0.000 2.918) 5.584 ======================= Grid point 52 (45/82) ======================= q-point: ( 0.50 -0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 4.453 0.000 10.148) 11.082 2.247 ( 4.406 0.000 -2.470) 5.051 2.304 ( -1.388 -0.000 2.311) 2.696 2.474 ( 1.584 0.000 5.057) 5.299 2.541 ( 8.039 0.000 7.950) 11.306 2.567 ( -0.809 -0.000 5.641) 5.699 2.938 ( 0.942 0.000 -2.481) 2.654 3.008 ( -2.546 -0.000 -7.901) 8.301 3.163 ( -3.026 -0.000 -3.008) 4.267 3.362 ( 6.670 0.000 -9.412) 11.536 3.406 ( -12.704 -0.000 1.041) 12.746 3.624 ( -14.833 -0.000 2.201) 14.996 4.046 ( 1.207 0.000 20.836) 20.871 4.157 ( 10.107 0.000 6.038) 11.773 4.401 ( 8.717 0.000 -6.726) 11.010 4.455 ( -4.825 -0.000 3.837) 6.164 4.555 ( -6.625 -0.000 -1.939) 6.903 4.712 ( -3.599 -0.000 -9.486) 10.146 4.848 ( -1.279 -0.000 -0.632) 1.427 5.128 ( -5.172 -0.000 -18.808) 19.506 5.539 ( 5.148 0.000 11.720) 12.800 5.872 ( -1.229 -0.000 13.469) 13.525 5.934 ( 4.626 0.000 -6.909) 8.315 6.467 ( 6.342 0.000 -3.553) 7.269 6.667 ( 9.217 0.000 5.353) 10.659 6.737 ( 4.067 0.000 -6.580) 7.736 7.078 ( -4.460 -0.000 -2.489) 5.107 7.118 ( -3.002 -0.000 -2.295) 3.779 8.630 ( -0.431 -0.000 4.335) 4.356 8.750 ( 0.725 0.000 -2.299) 2.411 9.025 ( -0.810 -0.000 1.828) 1.999 9.032 ( -2.282 -0.000 2.497) 3.383 10.326 ( -3.970 -0.000 16.778) 17.241 11.086 ( -7.352 -0.000 -10.451) 12.778 11.196 ( -2.665 -0.000 0.142) 2.669 11.209 ( 6.335 0.000 -4.869) 7.990 ======================= Grid point 54 (46/82) ======================= q-point: ( 0.38 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 7.331 0.000 10.860) 13.102 2.171 ( -8.949 -0.000 2.032) 9.177 2.338 ( 2.287 0.000 1.997) 3.036 2.404 ( 0.645 0.000 4.562) 4.608 2.575 ( -0.214 -0.000 -3.642) 3.648 2.584 ( 9.473 0.000 3.987) 10.278 2.872 ( -10.746 -0.000 11.208) 15.528 2.986 ( 2.537 0.000 -0.706) 2.634 3.207 ( -0.346 -0.000 -4.552) 4.565 3.216 ( -6.334 -0.000 -9.312) 11.262 3.440 ( -11.483 -0.000 -5.658) 12.801 3.510 ( 0.913 0.000 12.652) 12.685 3.573 ( -1.316 -0.000 13.031) 13.097 4.215 ( 8.970 0.000 5.329) 10.433 4.220 ( -2.478 -0.000 9.163) 9.492 4.528 ( 2.668 0.000 0.563) 2.727 4.578 ( -6.634 -0.000 -8.251) 10.587 4.978 ( 5.487 0.000 -6.352) 8.393 5.064 ( 2.232 0.000 -21.043) 21.161 5.391 ( -0.448 -0.000 -11.982) 11.990 5.395 ( 3.244 0.000 10.835) 11.310 5.664 ( -0.967 -0.000 2.774) 2.938 6.140 ( 3.831 0.000 -4.915) 6.231 6.518 ( -2.213 -0.000 6.274) 6.653 6.560 ( 0.150 0.000 11.305) 11.306 6.759 ( -0.581 -0.000 -1.206) 1.339 7.149 ( 2.805 0.000 -4.233) 5.078 7.275 ( -0.477 -0.000 -11.130) 11.140 8.512 ( -0.958 -0.000 5.923) 5.999 8.815 ( -0.263 -0.000 -3.306) 3.317 8.942 ( -0.243 -0.000 3.107) 3.116 8.969 ( 0.755 0.000 2.917) 3.013 9.963 ( 3.427 0.000 18.496) 18.811 11.022 ( -2.538 -0.000 1.522) 2.960 11.308 ( -3.411 -0.000 -10.921) 11.441 11.395 ( 3.027 0.000 -4.200) 5.177 ======================= Grid point 55 (47/82) ======================= q-point: ( 0.25 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -13.025 -0.000 14.020) 19.137 1.812 ( -22.904 -0.000 3.199) 23.126 2.227 ( -11.265 -0.000 9.370) 14.653 2.332 ( 4.679 0.000 -2.010) 5.093 2.583 ( -4.706 -0.000 -2.361) 5.265 2.597 ( 2.555 0.000 7.254) 7.691 2.750 ( 11.188 0.000 1.288) 11.262 3.029 ( 2.961 0.000 4.441) 5.338 3.201 ( -3.158 -0.000 -0.442) 3.189 3.276 ( -5.273 -0.000 -5.725) 7.783 3.330 ( 0.549 0.000 0.303) 0.627 3.332 ( -9.467 -0.000 -2.682) 9.839 3.372 ( -0.752 -0.000 5.185) 5.240 4.097 ( 9.383 0.000 8.820) 12.878 4.321 ( 8.961 0.000 1.556) 9.095 4.547 ( 1.940 0.000 0.865) 2.124 4.594 ( -7.982 -0.000 -5.915) 9.935 5.107 ( -2.125 -0.000 1.965) 2.894 5.363 ( 10.855 0.000 0.073) 10.855 5.468 ( -4.909 -0.000 -17.311) 17.994 5.563 ( -0.285 -0.000 -5.846) 5.853 5.749 ( 1.137 0.000 -8.955) 9.027 6.112 ( -9.133 -0.000 5.869) 10.856 6.309 ( -0.776 -0.000 12.203) 12.227 6.371 ( 7.309 0.000 4.974) 8.840 6.814 ( -1.115 -0.000 -3.584) 3.754 7.316 ( 6.283 0.000 -4.657) 7.821 7.448 ( -1.009 -0.000 -8.189) 8.251 8.373 ( -1.264 -0.000 5.387) 5.533 8.860 ( -2.545 -0.000 -3.894) 4.652 8.917 ( 2.575 0.000 1.771) 3.125 8.945 ( 2.021 0.000 2.740) 3.405 9.676 ( 5.688 0.000 20.429) 21.206 11.012 ( 2.786 0.000 -0.363) 2.810 11.406 ( -4.670 -0.000 -5.853) 7.488 11.498 ( 0.809 0.000 -2.929) 3.039 ======================= Grid point 56 (48/82) ======================= q-point: ( 0.13 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -25.886 -0.000 0.000) 25.886 1.272 ( -29.916 -0.000 0.000) 29.916 1.568 ( -35.537 -0.000 0.000) 35.537 2.533 ( 2.106 0.000 -0.000) 2.106 2.581 ( 0.378 0.000 -0.000) 0.378 2.603 ( 13.793 0.000 -0.000) 13.793 2.952 ( 10.301 0.000 -0.000) 10.301 3.025 ( 2.977 0.000 -0.000) 2.977 3.056 ( -10.496 -0.000 0.000) 10.496 3.181 ( -7.692 -0.000 0.000) 7.692 3.236 ( -5.010 -0.000 0.000) 5.010 3.349 ( -1.181 -0.000 0.000) 1.181 3.455 ( 11.051 0.000 -0.000) 11.051 4.242 ( 14.469 0.000 -0.000) 14.469 4.422 ( 2.434 0.000 -0.000) 2.434 4.466 ( -11.628 -0.000 0.000) 11.628 4.624 ( 6.630 0.000 -0.000) 6.630 5.004 ( -3.965 -0.000 0.000) 3.965 5.459 ( -15.722 -0.000 0.000) 15.722 5.540 ( -3.094 -0.000 0.000) 3.094 5.607 ( 10.131 0.000 -0.000) 10.131 5.901 ( -0.799 -0.000 0.000) 0.799 5.915 ( -3.810 -0.000 0.000) 3.810 6.137 ( 0.897 0.000 -0.000) 0.897 6.476 ( 6.516 0.000 -0.000) 6.516 6.833 ( 0.129 0.000 -0.000) 0.129 7.554 ( 0.782 0.000 -0.000) 0.782 7.581 ( 11.827 0.000 -0.000) 11.827 8.273 ( -2.031 -0.000 0.000) 2.031 8.845 ( -4.550 -0.000 0.000) 4.550 8.943 ( 1.872 0.000 -0.000) 1.872 8.957 ( 3.201 0.000 -0.000) 3.201 9.412 ( -1.274 -0.000 0.000) 1.274 11.108 ( 5.341 0.000 -0.000) 5.341 11.366 ( -5.119 -0.000 0.000) 5.119 11.544 ( 0.379 0.000 -0.000) 0.379 ======================= Grid point 58 (49/82) ======================= q-point: ( 0.52 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 0.000 8.192 14.848) 16.958 2.117 ( 0.000 10.366 12.408) 16.168 2.225 ( -0.000 -5.747 -2.089) 6.115 2.356 ( -0.000 -2.202 0.654) 2.297 2.459 ( -0.000 -9.028 -0.498) 9.042 2.578 ( 0.000 2.361 -6.154) 6.591 2.913 ( -0.000 -6.960 11.739) 13.648 3.157 ( -0.000 -0.648 -3.339) 3.401 3.181 ( 0.000 11.509 8.132) 14.092 3.501 ( 0.000 1.886 3.232) 3.742 3.547 ( 0.000 4.668 -3.966) 6.125 3.612 ( 0.000 8.069 -1.449) 8.198 3.967 ( -0.000 -1.498 0.620) 1.622 4.081 ( 0.000 2.059 -5.599) 5.966 4.154 ( -0.000 -9.190 -8.065) 12.227 4.394 ( 0.000 5.602 -5.175) 7.627 4.401 ( -0.000 -4.847 23.614) 24.106 5.172 ( -0.000 -5.968 2.156) 6.346 5.292 ( 0.000 0.416 9.101) 9.110 5.387 ( -0.000 -0.824 3.296) 3.397 5.577 ( -0.000 -0.116 -4.915) 4.917 5.711 ( -0.000 -0.504 -24.463) 24.468 5.902 ( 0.000 0.629 7.446) 7.472 6.085 ( -0.000 -1.840 -1.138) 2.164 6.194 ( 0.000 0.466 2.337) 2.384 6.606 ( -0.000 0.534 -16.276) 16.285 7.147 ( 0.000 0.259 4.417) 4.425 7.207 ( -0.000 -0.485 0.391) 0.623 8.627 ( -0.000 -0.530 3.368) 3.409 8.712 ( 0.000 0.849 -0.499) 0.984 9.055 ( -0.000 -0.676 1.653) 1.786 9.096 ( 0.000 0.621 0.617) 0.876 10.851 ( -0.000 -8.259 10.640) 13.469 10.861 ( -0.000 -2.086 -1.999) 2.889 11.286 ( -0.000 0.378 -7.804) 7.813 11.338 ( 0.000 6.197 2.686) 6.754 ======================= Grid point 59 (50/82) ======================= q-point: ( 0.40 -0.15 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.610 15.175 10.345) 18.376 1.758 ( 3.186 12.749 19.827) 23.786 2.252 ( 0.493 -4.344 -0.492) 4.399 2.316 ( 0.190 -5.443 3.188) 6.311 2.471 ( -0.608 -9.661 4.238) 10.567 2.509 ( 3.318 -13.429 7.739) 15.850 2.884 ( 2.407 13.459 10.687) 17.354 2.935 ( 4.919 8.417 2.146) 9.982 3.239 ( 0.347 3.647 -3.877) 5.334 3.432 ( -6.217 6.253 -1.490) 8.943 3.525 ( -2.565 2.627 -0.130) 3.674 3.674 ( 2.475 7.742 2.317) 8.452 3.843 ( -5.428 0.006 8.020) 9.684 4.103 ( 11.607 -0.436 2.873) 11.966 4.256 ( -7.183 -6.017 -7.837) 12.216 4.443 ( 3.062 -3.742 -10.861) 11.888 4.512 ( 0.678 -1.343 -2.862) 3.234 5.013 ( -4.014 -2.778 6.852) 8.413 5.053 ( -1.770 -3.911 4.199) 6.005 5.355 ( -0.063 -2.426 0.421) 2.463 5.590 ( -4.999 0.363 -0.444) 5.032 5.814 ( 3.863 -1.618 -0.537) 4.222 5.948 ( -7.294 -0.760 1.883) 7.572 6.246 ( 6.968 0.217 -13.186) 14.915 6.301 ( 6.287 0.055 0.090) 6.288 6.915 ( -3.821 0.546 -8.215) 9.076 7.108 ( 4.375 0.605 -5.144) 6.779 7.205 ( 0.537 -1.008 -0.811) 1.401 8.530 ( -0.111 0.359 6.332) 6.343 8.733 ( 1.140 0.670 -1.112) 1.728 9.017 ( -0.044 -0.736 2.350) 2.463 9.061 ( -1.322 0.203 1.916) 2.337 10.379 ( -10.231 -11.687 24.075) 28.651 11.014 ( 7.021 -0.298 -3.572) 7.883 11.266 ( -2.764 2.508 0.945) 3.850 11.440 ( -2.221 3.193 -9.205) 9.993 ======================= Grid point 60 (51/82) ======================= q-point: ( 0.27 -0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 4.529 13.813 7.752) 16.474 1.739 ( 18.058 12.510 4.064) 22.341 2.185 ( -0.670 -8.994 8.499) 12.392 2.290 ( 3.783 -1.300 0.314) 4.012 2.332 ( 0.146 -4.733 3.136) 5.679 2.549 ( 10.357 -8.668 5.293) 14.506 2.701 ( 3.355 9.112 9.279) 13.430 3.057 ( -0.232 7.952 -2.783) 8.428 3.223 ( -3.617 1.227 -0.144) 3.822 3.440 ( -3.895 4.374 -0.897) 5.926 3.454 ( -4.409 4.361 -4.011) 7.386 3.584 ( -6.404 1.017 2.301) 6.881 3.693 ( 3.956 7.185 2.141) 8.477 4.156 ( -9.494 -7.277 -1.857) 12.105 4.308 ( -8.211 -1.675 5.164) 9.844 4.402 ( 9.532 0.017 1.924) 9.724 4.587 ( -1.052 -2.382 -2.788) 3.815 4.954 ( 2.098 -2.860 -1.880) 4.014 5.208 ( 10.075 -3.235 -6.741) 12.547 5.344 ( -3.374 -5.719 -2.755) 7.189 5.545 ( 0.865 -0.082 -0.165) 0.885 5.833 ( -3.639 0.521 -2.664) 4.540 5.914 ( 5.141 -1.190 -0.014) 5.277 6.294 ( -0.005 1.146 5.645) 5.760 6.494 ( -0.681 0.661 -0.884) 1.298 6.854 ( -1.498 0.937 -0.878) 1.973 7.235 ( -0.427 -2.948 -2.873) 4.138 7.452 ( 1.339 -0.235 -12.881) 12.952 8.389 ( 0.484 0.621 7.118) 7.162 8.817 ( 3.193 0.444 -2.970) 4.383 8.953 ( -1.244 -0.785 2.609) 2.995 8.972 ( -3.050 -0.139 2.183) 3.753 9.692 ( -4.556 -3.877 23.168) 23.928 11.121 ( -2.636 1.803 0.721) 3.274 11.289 ( 5.124 -2.294 -3.169) 6.447 11.552 ( -2.438 3.329 -6.039) 7.314 ======================= Grid point 61 (52/82) ======================= q-point: ( 0.15 -0.15 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 5.244 3.704 -0.000) 6.420 2.083 ( 12.476 10.548 -0.000) 16.337 2.101 ( 3.518 -1.968 0.000) 4.031 2.329 ( 2.121 -2.898 0.000) 3.591 2.383 ( 6.245 0.078 0.000) 6.245 2.624 ( 0.712 3.613 -0.000) 3.682 2.688 ( 8.090 -10.752 0.000) 13.456 2.933 ( -11.296 6.643 -0.000) 13.104 3.284 ( 0.626 -1.355 0.000) 1.493 3.328 ( -0.950 6.262 -0.000) 6.334 3.351 ( -3.685 2.006 -0.000) 4.196 3.535 ( -5.031 2.957 -0.000) 5.836 3.750 ( 0.335 4.951 -0.000) 4.962 3.987 ( -8.283 -0.238 -0.000) 8.287 4.048 ( -2.236 -12.425 0.000) 12.624 4.468 ( -4.246 1.497 -0.000) 4.502 4.744 ( 15.120 2.914 -0.000) 15.399 5.033 ( 2.506 -0.592 0.000) 2.575 5.176 ( -10.708 -6.371 0.000) 12.460 5.591 ( 2.182 -0.035 0.000) 2.182 5.631 ( 15.167 -3.155 0.000) 15.492 5.894 ( 1.128 -0.307 0.000) 1.169 5.985 ( 2.729 -0.071 0.000) 2.730 6.144 ( -3.107 1.082 -0.000) 3.290 6.340 ( -8.902 1.007 -0.000) 8.959 6.903 ( 1.095 2.057 -0.000) 2.330 7.255 ( -0.677 -3.256 0.000) 3.325 7.558 ( -2.840 -0.289 0.000) 2.855 8.326 ( 1.293 0.368 -0.000) 1.344 8.887 ( -2.051 -0.010 -0.000) 2.051 8.905 ( -1.202 -0.473 0.000) 1.291 8.923 ( 2.500 0.012 0.000) 2.500 9.435 ( 0.708 0.067 -0.000) 0.711 11.032 ( -3.815 -0.507 0.000) 3.849 11.427 ( 4.681 -1.395 0.000) 4.884 11.574 ( -1.976 2.861 -0.000) 3.477 ======================= Grid point 66 (53/82) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 24.510 -0.000) 24.510 0.593 ( 0.000 24.686 -0.000) 24.686 1.040 ( 0.000 44.448 -0.000) 44.448 2.466 ( -0.000 -7.841 0.000) 7.841 2.494 ( -0.000 -10.013 0.000) 10.013 2.562 ( -0.000 -5.015 0.000) 5.015 2.815 ( -0.000 -14.431 0.000) 14.431 2.913 ( 0.000 5.103 -0.000) 5.103 3.158 ( 0.000 5.979 -0.000) 5.979 3.360 ( 0.000 8.638 -0.000) 8.638 3.416 ( 0.000 9.359 -0.000) 9.359 3.483 ( 0.000 10.139 -0.000) 10.139 3.797 ( 0.000 4.302 -0.000) 4.302 3.920 ( -0.000 -4.100 0.000) 4.100 4.708 ( -0.000 -3.480 0.000) 3.480 4.724 ( 0.000 0.117 -0.000) 0.117 4.731 ( -0.000 -2.978 0.000) 2.978 4.982 ( -0.000 -4.914 0.000) 4.914 5.273 ( -0.000 -17.125 0.000) 17.125 5.463 ( -0.000 -0.040 0.000) 0.040 5.638 ( -0.000 -6.746 0.000) 6.746 5.824 ( -0.000 -0.025 0.000) 0.025 5.865 ( -0.000 -1.168 0.000) 1.168 6.262 ( 0.000 7.387 -0.000) 7.387 6.549 ( -0.000 -1.440 0.000) 1.440 6.899 ( -0.000 -0.523 0.000) 0.523 7.186 ( 0.000 0.502 -0.000) 0.502 7.577 ( 0.000 0.769 -0.000) 0.769 8.239 ( 0.000 0.789 -0.000) 0.789 8.722 ( 0.000 1.080 -0.000) 1.080 8.979 ( -0.000 -0.874 0.000) 0.874 9.026 ( -0.000 -0.293 0.000) 0.293 9.382 ( 0.000 0.293 -0.000) 0.293 10.952 ( 0.000 3.480 -0.000) 3.480 11.256 ( 0.000 1.083 -0.000) 1.083 11.721 ( 0.000 0.206 -0.000) 0.206 ======================= Grid point 69 (54/82) ======================= q-point: (-0.21 -0.17 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 7.357 -3.002 -9.226) 12.176 2.172 ( 2.636 2.029 -9.283) 9.861 2.284 ( 2.951 -1.851 1.976) 4.005 2.441 ( -1.231 0.831 -0.180) 1.496 2.666 ( -1.395 -0.297 -1.094) 1.797 2.753 ( 4.420 -2.244 -2.034) 5.358 2.836 ( 2.003 -5.476 -8.997) 10.721 2.992 ( -6.000 2.497 4.208) 7.743 3.033 ( -1.379 3.297 6.462) 7.384 3.196 ( 7.988 3.944 6.628) 11.103 3.293 ( -9.018 6.855 -5.948) 12.795 3.726 ( -3.994 2.177 -3.153) 5.535 3.965 ( 5.689 1.353 -18.324) 19.234 4.170 ( 1.571 -8.549 -3.692) 9.444 4.375 ( -1.220 0.117 -3.133) 3.364 4.477 ( 3.468 0.588 2.553) 4.346 4.629 ( 0.514 6.134 3.574) 7.118 4.758 ( -4.317 -2.723 6.638) 8.373 4.804 ( -8.228 -2.015 8.766) 12.190 5.130 ( -5.842 -1.005 16.254) 17.301 5.595 ( 3.349 -0.805 -9.171) 9.797 5.905 ( -2.324 -0.867 -14.999) 15.203 5.988 ( 2.607 -0.820 8.902) 9.312 6.447 ( 6.340 0.219 3.991) 7.495 6.643 ( 8.814 0.478 -3.336) 9.436 6.741 ( 5.762 0.103 4.311) 7.197 7.086 ( -2.967 0.600 3.300) 4.478 7.140 ( -5.436 -1.557 2.403) 6.144 8.618 ( -0.165 0.273 -4.907) 4.917 8.747 ( 1.009 0.086 2.107) 2.338 9.019 ( -1.673 0.344 -2.248) 2.823 9.041 ( -1.507 -0.386 -1.762) 2.351 10.454 ( -10.105 -2.789 -16.658) 19.683 10.948 ( 0.545 4.060 11.501) 12.209 11.121 ( 0.186 0.922 0.034) 0.941 11.309 ( 0.394 -2.509 4.452) 5.126 ======================= Grid point 70 (55/82) ======================= q-point: ( 0.67 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( -2.973 2.483 -6.197) 7.308 2.245 ( 2.973 2.483 6.197) 7.308 2.312 ( -8.422 -2.594 -0.669) 8.837 2.312 ( 8.422 -2.594 0.669) 8.837 2.771 ( -0.094 2.911 -6.990) 7.572 2.771 ( 0.094 2.911 6.990) 7.572 2.851 ( -4.081 -3.471 -5.846) 7.929 2.851 ( 4.081 -3.471 5.846) 7.929 3.217 ( -10.843 6.352 -8.300) 15.060 3.217 ( 10.843 6.352 8.300) 15.060 3.370 ( 12.742 -5.868 -10.067) 17.267 3.370 ( -12.742 -5.868 10.067) 17.267 4.365 ( -0.375 0.067 -8.060) 8.069 4.365 ( 0.375 0.067 8.060) 8.069 4.467 ( 4.809 1.097 -8.107) 9.490 4.467 ( -4.809 1.097 8.107) 9.490 4.512 ( -6.963 -0.017 -2.454) 7.383 4.512 ( 6.963 -0.017 2.454) 7.383 4.736 ( 3.631 -1.134 -8.305) 9.135 4.736 ( -3.631 -1.134 8.305) 9.135 5.819 ( 0.057 0.536 -9.566) 9.582 5.819 ( -0.057 0.536 9.566) 9.582 6.245 ( -0.950 -0.147 -18.192) 18.217 6.245 ( 0.950 -0.147 18.192) 18.217 6.894 ( -8.652 1.447 1.826) 8.960 6.894 ( 8.652 1.447 -1.826) 8.960 6.935 ( -10.394 -1.451 2.425) 10.772 6.935 ( 10.394 -1.451 -2.425) 10.772 8.700 ( 0.072 -0.009 -3.344) 3.344 8.700 ( -0.072 -0.009 3.344) 3.344 9.038 ( 0.301 0.020 -0.521) 0.602 9.038 ( -0.301 0.020 0.521) 0.602 10.668 ( -2.281 0.065 -16.305) 16.464 10.668 ( 2.281 0.065 16.305) 16.464 11.204 ( 1.575 -0.102 -4.444) 4.716 11.204 ( -1.575 -0.102 4.444) 4.716 ======================= Grid point 75 (56/82) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( -0.000 -0.000 -27.500) 27.500 1.800 ( -0.000 -0.000 -18.550) 18.550 2.433 ( 0.000 0.000 9.607) 9.607 2.472 ( 0.000 0.000 3.090) 3.090 2.510 ( 0.000 0.000 3.023) 3.023 2.670 ( 0.000 0.000 8.084) 8.084 2.834 ( -0.000 -0.000 -22.018) 22.018 3.143 ( -0.000 -0.000 -6.648) 6.648 3.230 ( -0.000 -0.000 -6.082) 6.082 3.305 ( 0.000 0.000 2.297) 2.297 3.378 ( -0.000 -0.000 -7.125) 7.125 3.406 ( -0.000 -0.000 -12.081) 12.081 3.747 ( -0.000 -0.000 -3.332) 3.332 4.044 ( 0.000 0.000 17.641) 17.641 4.384 ( 0.000 0.000 12.908) 12.908 4.494 ( 0.000 0.000 0.116) 0.116 4.523 ( -0.000 -0.000 -16.515) 16.515 5.256 ( -0.000 -0.000 -7.644) 7.644 5.316 ( -0.000 -0.000 -2.413) 2.413 5.410 ( -0.000 -0.000 -1.930) 1.930 5.581 ( 0.000 0.000 4.924) 4.924 5.735 ( 0.000 0.000 27.385) 27.385 5.883 ( -0.000 -0.000 -7.316) 7.316 6.171 ( -0.000 -0.000 -4.496) 4.496 6.184 ( 0.000 0.000 3.066) 3.066 6.569 ( 0.000 0.000 16.029) 16.029 7.138 ( -0.000 -0.000 -4.121) 4.121 7.227 ( -0.000 -0.000 -0.775) 0.775 8.649 ( -0.000 -0.000 -4.271) 4.271 8.684 ( 0.000 0.000 0.868) 0.868 9.075 ( -0.000 -0.000 -0.253) 0.253 9.081 ( -0.000 -0.000 -1.766) 1.766 10.892 ( 0.000 0.000 6.285) 6.285 10.978 ( -0.000 -0.000 -5.184) 5.184 11.061 ( 0.000 0.000 4.823) 4.823 11.553 ( 0.000 0.000 1.446) 1.446 ======================= Grid point 76 (57/82) ======================= q-point: (-0.31 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -0.649 -0.000 -8.339) 8.364 2.128 ( -4.262 -0.000 9.472) 10.387 2.210 ( 7.214 0.000 -14.038) 15.783 2.433 ( 4.086 0.000 1.506) 4.355 2.495 ( 4.185 0.000 7.295) 8.410 2.552 ( 0.904 0.000 2.024) 2.217 2.996 ( -4.305 -0.000 -5.591) 7.056 3.024 ( -9.124 -0.000 13.754) 16.505 3.277 ( -1.877 -0.000 -4.756) 5.113 3.378 ( -10.255 -0.000 -5.598) 11.683 3.564 ( 11.466 0.000 -11.348) 16.132 3.678 ( -2.060 -0.000 -9.196) 9.424 3.860 ( 2.181 0.000 -5.768) 6.167 3.952 ( 12.322 0.000 5.441) 13.470 4.170 ( 1.825 0.000 8.963) 9.147 4.501 ( 0.502 0.000 -0.413) 0.650 4.815 ( -8.302 -0.000 -17.072) 18.984 4.982 ( -2.393 -0.000 27.307) 27.412 5.247 ( -12.238 -0.000 -6.714) 13.958 5.280 ( -12.935 -0.000 2.639) 13.202 5.537 ( 5.904 0.000 8.857) 10.644 5.557 ( 6.667 0.000 -5.725) 8.788 6.084 ( 5.347 0.000 1.953) 5.693 6.140 ( 5.450 0.000 1.196) 5.580 6.339 ( 4.042 0.000 6.220) 7.418 6.356 ( 3.257 0.000 -8.658) 9.250 7.186 ( -0.860 -0.000 -1.194) 1.472 7.219 ( -0.058 -0.000 2.054) 2.055 8.672 ( 0.915 0.000 1.548) 1.798 8.704 ( -0.158 -0.000 -1.827) 1.834 9.070 ( -0.172 -0.000 0.522) 0.549 9.106 ( -0.178 -0.000 -0.466) 0.499 10.783 ( -3.163 -0.000 4.646) 5.620 10.962 ( 2.208 0.000 4.627) 5.126 11.094 ( -3.003 -0.000 -9.111) 9.594 11.436 ( -5.912 -0.000 2.986) 6.623 ======================= Grid point 77 (58/82) ======================= q-point: ( 0.56 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( -1.704 -0.000 7.924) 8.105 2.195 ( 1.503 0.000 -3.127) 3.469 2.293 ( 2.154 0.000 5.652) 6.048 2.413 ( 5.042 0.000 8.008) 9.463 2.424 ( 2.885 0.000 5.725) 6.411 2.574 ( -0.237 0.000 14.330) 14.331 2.860 ( 6.432 0.000 -10.586) 12.387 3.059 ( -2.783 -0.000 -7.312) 7.824 3.269 ( -9.319 -0.000 -3.548) 9.971 3.349 ( -2.597 -0.000 -7.475) 7.913 3.612 ( -7.925 -0.000 3.701) 8.746 3.836 ( -3.646 -0.000 -0.364) 3.665 3.958 ( 6.475 0.000 2.003) 6.778 4.007 ( 3.127 0.000 12.357) 12.747 4.250 ( 6.749 0.000 -9.557) 11.700 4.498 ( 1.348 0.000 4.615) 4.808 4.559 ( 5.175 0.000 8.756) 10.171 4.816 ( -7.486 -0.000 -5.049) 9.030 4.979 ( -12.100 -0.000 3.118) 12.495 5.274 ( -9.939 -0.000 -15.887) 18.740 5.448 ( 3.938 0.000 8.800) 9.641 5.824 ( 6.757 0.000 -5.805) 8.908 5.915 ( -3.119 -0.000 9.438) 9.939 6.300 ( 10.522 0.000 -1.445) 10.621 6.479 ( 9.759 0.000 1.426) 9.863 6.670 ( 2.969 0.000 -13.880) 14.194 7.153 ( -0.773 -0.000 2.106) 2.243 7.155 ( -3.088 -0.000 -0.173) 3.092 8.633 ( 0.152 0.000 3.827) 3.830 8.735 ( 0.729 0.000 -1.382) 1.563 9.042 ( -0.759 -0.000 1.624) 1.792 9.075 ( -1.873 -0.000 1.854) 2.635 10.452 ( -8.500 -0.000 15.352) 17.548 11.072 ( 7.700 0.000 -3.838) 8.603 11.221 ( -5.574 -0.000 -11.307) 12.606 11.260 ( -4.915 -0.000 3.057) 5.789 ======================= Grid point 79 (59/82) ======================= q-point: ( 0.44 -0.19 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 2.058 0.000 8.635) 8.877 2.206 ( 5.070 0.000 5.928) 7.801 2.278 ( 2.966 0.000 -0.898) 3.099 2.363 ( 2.242 0.000 5.453) 5.896 2.415 ( 8.124 0.000 4.004) 9.057 2.526 ( 5.806 0.000 -0.528) 5.830 3.017 ( -4.743 -0.000 -3.771) 6.060 3.054 ( -6.969 -0.000 6.462) 9.504 3.193 ( 0.524 0.000 0.364) 0.638 3.363 ( -8.255 -0.000 -3.059) 8.804 3.475 ( 1.428 0.000 -1.410) 2.007 3.623 ( -3.592 -0.000 17.197) 17.568 3.687 ( -14.116 -0.000 -5.219) 15.050 4.031 ( 9.872 0.000 6.475) 11.806 4.332 ( -7.415 -0.000 9.157) 11.783 4.470 ( 3.202 0.000 -1.600) 3.580 4.688 ( -0.909 -0.000 -9.128) 9.173 4.820 ( 6.904 0.000 2.773) 7.440 5.015 ( 2.789 0.000 -18.463) 18.672 5.346 ( 1.714 0.000 7.439) 7.634 5.423 ( -2.753 -0.000 -10.562) 10.915 5.715 ( -4.066 -0.000 1.814) 4.452 6.026 ( 7.391 0.000 -1.748) 7.595 6.506 ( 3.361 0.000 -1.096) 3.536 6.512 ( 4.476 0.000 9.639) 10.627 6.798 ( -2.921 -0.000 -0.402) 2.948 7.136 ( -1.128 -0.000 -2.995) 3.200 7.260 ( 2.050 0.000 -10.537) 10.735 8.527 ( -0.588 -0.000 5.936) 5.966 8.801 ( 1.483 0.000 -3.041) 3.384 8.972 ( -2.623 -0.000 3.239) 4.168 8.975 ( -1.127 -0.000 2.841) 3.057 9.968 ( -3.588 -0.000 18.754) 19.094 11.092 ( -4.779 -0.000 2.918) 5.600 11.306 ( 6.281 0.000 -4.590) 7.780 11.375 ( -3.526 -0.000 -10.896) 11.452 ======================= Grid point 81 (60/82) ======================= q-point: ( 0.31 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 3.580 0.000 8.801) 9.501 2.134 ( -10.200 -0.000 2.320) 10.460 2.304 ( 2.561 0.000 4.142) 4.870 2.333 ( -1.026 -0.000 -2.543) 2.742 2.541 ( 9.579 0.000 0.951) 9.626 2.647 ( -8.025 -0.000 10.986) 13.605 2.678 ( -2.661 -0.000 -6.337) 6.873 2.947 ( 4.395 0.000 6.063) 7.488 3.228 ( 1.511 0.000 4.535) 4.780 3.284 ( -3.015 -0.000 -0.708) 3.097 3.383 ( -5.861 -0.000 -6.806) 8.982 3.468 ( -3.801 -0.000 3.908) 5.452 3.532 ( -11.625 -0.000 -3.121) 12.037 4.011 ( -0.883 -0.000 9.780) 9.819 4.121 ( 11.470 0.000 3.704) 12.053 4.515 ( 1.593 0.000 0.711) 1.745 4.746 ( -7.996 -0.000 -8.235) 11.478 5.070 ( 10.680 0.000 -3.172) 11.142 5.192 ( 2.327 0.000 9.356) 9.641 5.500 ( 2.537 0.000 -21.822) 21.969 5.562 ( -0.285 -0.000 -5.285) 5.293 5.746 ( -0.833 -0.000 -9.101) 9.139 6.176 ( 7.781 0.000 1.441) 7.913 6.311 ( 0.357 0.000 13.103) 13.108 6.315 ( -7.068 -0.000 12.476) 14.339 6.847 ( -1.648 -0.000 -5.969) 6.192 7.218 ( 3.512 0.000 -2.536) 4.331 7.459 ( -0.283 -0.000 -6.597) 6.603 8.396 ( -0.865 -0.000 5.172) 5.243 8.889 ( 0.099 0.000 1.985) 1.988 8.890 ( -0.397 -0.000 -4.005) 4.024 8.916 ( 0.746 0.000 2.146) 2.272 9.614 ( 1.392 0.000 15.075) 15.139 10.990 ( -0.724 -0.000 1.329) 1.513 11.464 ( 2.943 0.000 -2.523) 3.876 11.487 ( -3.830 -0.000 -6.418) 7.474 ======================= Grid point 82 (61/82) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -15.877 -0.000 0.000) 15.877 1.775 ( -22.305 -0.000 0.000) 22.305 2.119 ( -20.189 -0.000 0.000) 20.189 2.387 ( 5.870 0.000 -0.000) 5.870 2.488 ( 2.613 0.000 -0.000) 2.613 2.612 ( -4.696 -0.000 0.000) 4.696 2.739 ( 11.567 0.000 -0.000) 11.567 2.969 ( 3.304 0.000 -0.000) 3.304 3.210 ( -1.102 -0.000 0.000) 1.102 3.327 ( -2.045 -0.000 0.000) 2.045 3.337 ( 2.767 0.000 -0.000) 2.767 3.342 ( -6.038 -0.000 0.000) 6.038 3.353 ( -10.075 -0.000 0.000) 10.075 3.997 ( 9.993 0.000 -0.000) 9.993 4.304 ( 9.899 0.000 -0.000) 9.899 4.537 ( 2.453 0.000 -0.000) 2.453 4.669 ( -10.054 -0.000 0.000) 10.054 5.054 ( -1.426 -0.000 0.000) 1.426 5.383 ( 13.306 0.000 -0.000) 13.306 5.592 ( -2.130 -0.000 0.000) 2.130 5.747 ( -13.381 -0.000 0.000) 13.381 5.913 ( -0.307 -0.000 0.000) 0.307 5.981 ( -2.779 -0.000 0.000) 2.779 6.117 ( 1.009 0.000 -0.000) 1.009 6.308 ( 10.147 0.000 -0.000) 10.147 6.862 ( -2.906 -0.000 0.000) 2.906 7.374 ( 9.317 0.000 -0.000) 9.317 7.535 ( 0.998 0.000 -0.000) 0.998 8.312 ( -1.910 -0.000 0.000) 1.910 8.899 ( 2.674 0.000 -0.000) 2.674 8.911 ( 1.418 0.000 -0.000) 1.418 8.916 ( -2.696 -0.000 0.000) 2.696 9.433 ( -0.848 -0.000 0.000) 0.848 11.015 ( 3.916 0.000 -0.000) 3.916 11.466 ( -5.140 -0.000 0.000) 5.140 11.530 ( 1.294 0.000 -0.000) 1.294 ======================= Grid point 85 (62/82) ======================= q-point: ( 0.46 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 0.000 17.717 10.587) 20.639 1.757 ( 0.000 13.983 22.312) 26.332 2.245 ( -0.000 -6.038 -0.330) 6.047 2.322 ( -0.000 -4.644 1.724) 4.954 2.411 ( -0.000 -11.450 9.668) 14.986 2.527 ( -0.000 -8.712 6.760) 11.027 2.836 ( 0.000 16.589 18.663) 24.970 2.915 ( 0.000 3.025 -6.375) 7.056 3.234 ( 0.000 2.998 -4.171) 5.136 3.481 ( 0.000 6.706 -0.558) 6.729 3.579 ( 0.000 0.757 0.280) 0.808 3.640 ( 0.000 10.153 -0.993) 10.201 3.933 ( 0.000 2.987 1.845) 3.510 3.941 ( -0.000 -6.217 10.442) 12.152 4.329 ( -0.000 -4.559 -8.568) 9.706 4.410 ( -0.000 -3.342 -14.351) 14.735 4.504 ( -0.000 -1.247 -5.002) 5.155 5.051 ( -0.000 -6.360 7.968) 10.195 5.075 ( 0.000 -0.954 11.598) 11.637 5.356 ( -0.000 -2.403 -0.468) 2.448 5.641 ( 0.000 0.193 0.754) 0.779 5.786 ( 0.000 -0.159 2.120) 2.126 6.040 ( -0.000 -2.279 3.246) 3.966 6.173 ( -0.000 -1.875 -17.258) 17.360 6.213 ( 0.000 2.462 -3.591) 4.354 6.975 ( -0.000 0.896 -20.291) 20.311 7.042 ( 0.000 0.048 5.783) 5.783 7.197 ( -0.000 -0.053 0.296) 0.300 8.531 ( 0.000 0.145 6.395) 6.397 8.722 ( 0.000 0.783 -0.623) 1.000 9.015 ( -0.000 -0.721 2.223) 2.337 9.073 ( 0.000 0.215 1.569) 1.584 10.496 ( -0.000 -15.170 25.476) 29.650 10.930 ( 0.000 0.531 -4.332) 4.365 11.294 ( 0.000 3.679 1.497) 3.972 11.465 ( 0.000 2.728 -9.537) 9.919 ======================= Grid point 86 (63/82) ======================= q-point: ( 0.33 -0.21 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 4.447 16.781 14.814) 22.822 1.459 ( 10.276 19.477 10.734) 24.498 2.169 ( 5.902 5.946 14.245) 16.526 2.241 ( -0.839 -7.664 1.422) 7.840 2.320 ( 1.627 -4.497 2.981) 5.635 2.406 ( 1.432 -6.209 0.493) 6.391 2.642 ( 2.649 0.285 8.275) 8.693 3.030 ( 1.125 6.115 -3.710) 7.240 3.309 ( -1.798 5.422 -3.276) 6.585 3.477 ( -1.046 4.520 -2.113) 5.098 3.536 ( -4.461 2.222 -1.143) 5.113 3.637 ( -0.093 4.194 0.785) 4.268 3.727 ( -6.357 1.927 3.602) 7.556 4.091 ( 12.295 3.242 -0.443) 12.723 4.399 ( -9.148 -5.237 -5.700) 11.983 4.501 ( -8.018 -3.604 2.877) 9.250 4.642 ( -3.359 -4.548 -8.267) 10.015 4.898 ( 3.105 -2.792 3.388) 5.377 5.012 ( 9.314 -5.130 0.634) 10.652 5.393 ( -1.413 -5.651 -3.866) 6.991 5.539 ( -0.303 -0.162 4.131) 4.145 5.835 ( 2.662 -0.414 -1.317) 2.999 5.899 ( -2.395 -1.338 3.407) 4.374 6.304 ( -0.917 3.332 -1.935) 3.960 6.468 ( 2.596 -0.646 -6.864) 7.366 6.900 ( -2.832 0.156 3.089) 4.194 7.223 ( 1.722 -1.554 -2.032) 3.084 7.410 ( 2.707 0.240 -16.450) 16.673 8.380 ( 0.438 0.640 8.178) 8.214 8.761 ( 2.342 0.790 -1.535) 2.910 8.970 ( -0.489 -0.888 2.074) 2.309 9.021 ( -1.873 -0.193 1.874) 2.657 9.792 ( -5.316 -8.480 31.430) 32.985 11.078 ( 5.654 2.190 -2.332) 6.496 11.263 ( -1.346 -0.099 -0.477) 1.432 11.608 ( -3.077 2.475 -6.829) 7.888 ======================= Grid point 87 (64/82) ======================= q-point: ( 0.21 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 6.497 16.323 -0.000) 17.568 1.718 ( 23.145 14.936 -0.000) 27.546 2.052 ( 1.463 -10.239 0.000) 10.343 2.270 ( 5.521 3.383 -0.000) 6.475 2.308 ( 0.687 -4.934 0.000) 4.982 2.543 ( 5.980 10.434 -0.000) 12.026 2.570 ( 4.607 -13.982 0.000) 14.721 3.092 ( -0.777 9.354 -0.000) 9.386 3.231 ( -5.947 0.425 -0.000) 5.962 3.428 ( -3.871 4.712 -0.000) 6.098 3.502 ( -10.080 2.274 -0.000) 10.334 3.604 ( -2.301 4.697 -0.000) 5.230 3.650 ( 6.877 3.666 -0.000) 7.793 4.192 ( -8.609 -8.370 0.000) 12.007 4.195 ( -12.638 -1.590 0.000) 12.737 4.415 ( 10.496 0.797 -0.000) 10.527 4.621 ( -4.720 -2.454 0.000) 5.320 4.964 ( 4.833 -1.098 0.000) 4.956 5.271 ( 8.953 -3.894 0.000) 9.763 5.402 ( 0.433 -8.098 0.000) 8.110 5.538 ( 3.103 -0.048 0.000) 3.103 5.869 ( 1.461 -0.640 0.000) 1.595 5.919 ( 3.847 -0.104 0.000) 3.848 6.229 ( -5.561 3.047 -0.000) 6.341 6.479 ( -5.267 0.106 -0.000) 5.269 6.875 ( 1.353 1.540 -0.000) 2.050 7.271 ( -0.511 -4.419 0.000) 4.448 7.610 ( -1.855 -0.970 0.000) 2.093 8.296 ( 1.645 0.631 -0.000) 1.762 8.857 ( 4.161 0.367 -0.000) 4.177 8.920 ( -1.490 -0.528 0.000) 1.580 8.949 ( -2.969 -0.332 0.000) 2.987 9.417 ( 1.079 0.148 -0.000) 1.089 11.113 ( -3.525 1.363 -0.000) 3.779 11.323 ( 5.614 -2.437 0.000) 6.120 11.616 ( -2.741 3.137 -0.000) 4.166 ======================= Grid point 101 (65/82) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -0.000 -0.000 -8.185) 8.185 2.130 ( -0.000 -0.000 -18.047) 18.047 2.200 ( 0.000 0.000 12.345) 12.345 2.399 ( 0.000 0.000 4.099) 4.099 2.445 ( 0.000 0.000 3.317) 3.317 2.544 ( 0.000 0.000 2.998) 2.998 3.054 ( -0.000 -0.000 -5.314) 5.314 3.141 ( 0.000 0.000 15.632) 15.632 3.277 ( -0.000 -0.000 -6.568) 6.568 3.412 ( -0.000 -0.000 -9.642) 9.642 3.517 ( -0.000 -0.000 -6.560) 6.560 3.707 ( -0.000 -0.000 -12.644) 12.644 3.786 ( 0.000 0.000 5.894) 5.894 3.842 ( -0.000 -0.000 -5.494) 5.494 4.151 ( 0.000 0.000 7.962) 7.962 4.495 ( -0.000 -0.000 -0.237) 0.237 4.909 ( -0.000 -0.000 -19.422) 19.422 5.008 ( 0.000 0.000 33.020) 33.020 5.382 ( -0.000 -0.000 -7.113) 7.113 5.424 ( 0.000 0.000 3.819) 3.819 5.473 ( 0.000 0.000 5.445) 5.445 5.477 ( -0.000 -0.000 -4.440) 4.440 6.012 ( -0.000 -0.000 -4.928) 4.928 6.073 ( 0.000 0.000 7.449) 7.449 6.307 ( 0.000 0.000 9.705) 9.705 6.329 ( -0.000 -0.000 -11.310) 11.310 7.193 ( -0.000 -0.000 -1.360) 1.360 7.217 ( 0.000 0.000 1.950) 1.950 8.662 ( 0.000 0.000 1.432) 1.432 8.705 ( -0.000 -0.000 -1.606) 1.606 9.071 ( 0.000 0.000 0.709) 0.709 9.106 ( -0.000 -0.000 -0.660) 0.660 10.812 ( 0.000 0.000 1.425) 1.425 10.944 ( 0.000 0.000 7.494) 7.494 11.120 ( -0.000 -0.000 -8.694) 8.694 11.499 ( 0.000 0.000 3.784) 3.784 ======================= Grid point 102 (66/82) ======================= q-point: ( 0.63 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -3.785 -0.000 6.777) 7.763 2.173 ( 0.964 0.000 -2.608) 2.780 2.251 ( 1.475 0.000 6.225) 6.397 2.358 ( 4.057 0.000 5.283) 6.661 2.366 ( -0.062 0.000 5.573) 5.573 2.573 ( 0.691 0.000 13.546) 13.564 2.798 ( -0.767 -0.000 -5.803) 5.854 3.113 ( -2.909 -0.000 -5.923) 6.599 3.389 ( -1.169 -0.000 -5.514) 5.637 3.475 ( -10.967 -0.000 -3.839) 11.619 3.579 ( 10.609 0.000 10.649) 15.032 3.814 ( -2.938 -0.000 -5.046) 5.839 3.909 ( 7.515 0.000 1.723) 7.710 3.995 ( -1.617 -0.000 -8.598) 8.749 4.163 ( 1.770 0.000 -7.901) 8.097 4.378 ( 6.341 0.000 26.515) 27.263 4.518 ( 1.150 0.000 0.393) 1.215 4.979 ( -8.535 -0.000 -0.432) 8.546 5.201 ( -9.437 -0.000 7.057) 11.784 5.393 ( 1.882 0.000 5.374) 5.694 5.487 ( -11.338 -0.000 -11.915) 16.448 5.694 ( 5.758 0.000 -8.594) 10.345 5.990 ( -4.792 -0.000 4.431) 6.527 6.083 ( 11.973 0.000 0.206) 11.975 6.307 ( 8.273 0.000 -0.134) 8.274 6.626 ( 1.589 0.000 -16.133) 16.211 7.155 ( 0.324 0.000 4.008) 4.021 7.192 ( -1.022 -0.000 0.226) 1.047 8.626 ( 0.469 0.000 3.237) 3.271 8.725 ( 0.263 0.000 -0.681) 0.730 9.048 ( 0.031 0.000 1.615) 1.615 9.099 ( -0.684 -0.000 1.148) 1.336 10.618 ( -8.317 -0.000 13.553) 15.902 10.930 ( 6.943 0.000 -2.047) 7.238 11.287 ( -2.261 -0.000 -9.697) 9.957 11.367 ( -4.734 -0.000 3.307) 5.774 ======================= Grid point 104 (67/82) ======================= q-point: ( 0.50 -0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( -5.634 -0.000 4.464) 7.188 2.060 ( 7.786 0.000 14.656) 16.595 2.241 ( 1.527 0.000 -1.773) 2.340 2.286 ( 4.489 0.000 4.063) 6.055 2.325 ( 2.282 0.000 4.081) 4.676 2.386 ( 7.727 0.000 7.115) 10.504 3.039 ( 2.807 0.000 -7.670) 8.168 3.142 ( -2.751 -0.000 2.398) 3.650 3.282 ( -9.536 -0.000 3.063) 10.016 3.463 ( -0.141 -0.000 4.272) 4.274 3.472 ( -0.851 -0.000 -4.013) 4.102 3.685 ( -2.828 -0.000 14.433) 14.707 3.855 ( 3.737 0.000 2.281) 4.378 3.974 ( -12.007 -0.000 -4.354) 12.772 4.414 ( 2.622 0.000 -5.979) 6.529 4.417 ( 7.400 0.000 1.071) 7.477 4.494 ( 5.049 0.000 4.838) 6.993 4.895 ( -7.455 -0.000 2.388) 7.828 4.967 ( 1.947 0.000 -10.050) 10.236 5.327 ( 0.481 0.000 4.093) 4.121 5.495 ( -4.767 -0.000 -5.986) 7.652 5.813 ( -6.142 -0.000 0.913) 6.209 5.887 ( 6.638 0.000 -0.769) 6.683 6.402 ( 7.285 0.000 -7.848) 10.708 6.412 ( 5.676 0.000 4.986) 7.554 6.856 ( -3.148 -0.000 -2.356) 3.932 7.168 ( -1.733 -0.000 -1.276) 2.152 7.202 ( 3.895 0.000 -9.278) 10.063 8.535 ( -0.209 -0.000 6.066) 6.069 8.769 ( 1.736 0.000 -2.196) 2.799 8.998 ( -0.961 -0.000 2.655) 2.824 9.025 ( -2.593 -0.000 2.891) 3.884 10.081 ( -7.703 -0.000 21.471) 22.811 11.165 ( 8.251 0.000 -4.970) 9.633 11.196 ( -5.851 -0.000 2.828) 6.498 11.438 ( -3.041 -0.000 -9.732) 10.196 ======================= Grid point 106 (68/82) ======================= q-point: ( 0.38 -0.25 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -1.284 -0.000 5.891) 6.030 2.116 ( 12.137 0.000 2.655) 12.424 2.266 ( -0.903 -0.000 4.052) 4.151 2.313 ( 2.164 0.000 -3.372) 4.007 2.379 ( 7.210 0.000 0.357) 7.219 2.516 ( 16.865 0.000 2.897) 17.112 2.843 ( -9.561 -0.000 11.548) 14.992 3.009 ( -9.314 -0.000 2.530) 9.652 3.211 ( 0.859 0.000 -3.517) 3.620 3.399 ( -7.241 -0.000 2.999) 7.837 3.487 ( -4.489 -0.000 -6.765) 8.119 3.495 ( -0.170 -0.000 2.784) 2.789 3.774 ( -13.372 -0.000 -2.848) 13.672 3.910 ( 9.596 0.000 5.168) 10.899 4.107 ( -8.058 -0.000 11.018) 13.650 4.492 ( 0.550 0.000 -0.705) 0.894 4.781 ( 15.737 0.000 0.070) 15.737 4.885 ( -4.102 -0.000 -9.054) 9.940 5.207 ( -2.334 -0.000 6.923) 7.306 5.381 ( 9.314 0.000 -16.762) 19.175 5.561 ( 0.631 0.000 -3.838) 3.889 5.780 ( -2.662 -0.000 -6.859) 7.358 6.017 ( 7.588 0.000 1.884) 7.818 6.303 ( 0.254 0.000 10.575) 10.578 6.448 ( -5.505 -0.000 6.589) 8.586 6.863 ( -0.095 -0.000 -5.713) 5.714 7.187 ( 0.001 -0.000 -1.939) 1.939 7.461 ( 0.109 -0.000 -8.370) 8.371 8.402 ( 0.101 0.000 5.998) 5.998 8.871 ( 2.008 0.000 -3.570) 4.096 8.914 ( -2.499 -0.000 2.296) 3.394 8.923 ( -0.963 -0.000 2.060) 2.274 9.611 ( -0.921 -0.000 15.444) 15.471 11.042 ( -4.620 -0.000 1.897) 4.995 11.382 ( 5.695 0.000 -2.781) 6.338 11.550 ( -2.784 -0.000 -6.229) 6.823 ======================= Grid point 108 (69/82) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 1.296 0.000 -0.000) 1.296 2.096 ( -11.312 -0.000 0.000) 11.312 2.266 ( 3.214 0.000 -0.000) 3.214 2.435 ( 2.833 0.000 -0.000) 2.833 2.459 ( -11.267 -0.000 0.000) 11.267 2.532 ( 9.433 0.000 -0.000) 9.433 2.788 ( -11.896 -0.000 0.000) 11.896 2.833 ( 13.507 0.000 -0.000) 13.507 3.201 ( -2.101 -0.000 0.000) 2.101 3.292 ( -0.785 -0.000 0.000) 0.785 3.422 ( -3.345 -0.000 0.000) 3.345 3.459 ( -6.130 -0.000 0.000) 6.130 3.560 ( -11.800 -0.000 0.000) 11.800 3.904 ( -0.257 -0.000 0.000) 0.257 4.081 ( 12.757 0.000 -0.000) 12.757 4.506 ( 1.084 0.000 -0.000) 1.084 4.862 ( -10.098 -0.000 0.000) 10.098 5.060 ( 0.769 0.000 -0.000) 0.769 5.109 ( 14.919 0.000 -0.000) 14.919 5.613 ( 0.048 0.000 -0.000) 0.048 5.850 ( 6.811 0.000 -0.000) 6.811 5.910 ( 0.581 0.000 -0.000) 0.581 6.010 ( -0.065 -0.000 0.000) 0.065 6.112 ( -0.820 -0.000 0.000) 0.820 6.206 ( -3.769 -0.000 0.000) 3.769 6.920 ( -2.476 -0.000 0.000) 2.476 7.244 ( 4.180 0.000 -0.000) 4.180 7.526 ( -0.321 -0.000 0.000) 0.321 8.337 ( -0.516 -0.000 0.000) 0.516 8.868 ( 0.258 0.000 -0.000) 0.258 8.893 ( 0.403 0.000 -0.000) 0.403 8.944 ( -0.182 -0.000 0.000) 0.182 9.442 ( -0.074 -0.000 0.000) 0.074 10.976 ( -0.098 -0.000 0.000) 0.098 11.490 ( 3.013 0.000 -0.000) 3.013 11.553 ( -3.904 -0.000 0.000) 3.904 ======================= Grid point 112 (70/82) ======================= q-point: ( 0.40 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 0.000 16.046 19.421) 25.193 1.348 ( 0.000 20.252 16.945) 26.406 2.087 ( 0.000 19.935 12.601) 23.583 2.258 ( -0.000 -7.514 -0.950) 7.574 2.299 ( -0.000 -5.642 0.552) 5.669 2.422 ( -0.000 -9.413 3.596) 10.077 2.609 ( -0.000 -4.446 8.665) 9.739 3.021 ( 0.000 5.659 -3.690) 6.756 3.311 ( 0.000 6.711 -3.186) 7.429 3.490 ( 0.000 5.078 -1.149) 5.207 3.585 ( -0.000 -4.752 -1.455) 4.970 3.644 ( 0.000 9.697 0.439) 9.707 3.845 ( 0.000 0.539 1.034) 1.166 3.908 ( 0.000 4.076 0.656) 4.128 4.511 ( -0.000 -3.108 -9.338) 9.841 4.580 ( -0.000 -4.126 -2.592) 4.873 4.682 ( -0.000 -4.252 -11.080) 11.868 4.872 ( -0.000 -4.272 7.172) 8.348 4.900 ( -0.000 -6.931 6.256) 9.337 5.404 ( -0.000 -5.119 -3.855) 6.408 5.546 ( 0.000 -0.403 6.225) 6.238 5.809 ( -0.000 -0.272 -1.755) 1.776 5.923 ( -0.000 -2.340 6.760) 7.154 6.317 ( 0.000 4.542 -6.311) 7.776 6.434 ( -0.000 -1.335 -8.384) 8.490 6.934 ( 0.000 -0.287 4.495) 4.504 7.196 ( 0.000 0.455 -0.300) 0.545 7.378 ( -0.000 0.744 -18.129) 18.145 8.375 ( 0.000 0.644 8.614) 8.638 8.737 ( 0.000 0.872 -0.832) 1.205 8.974 ( -0.000 -0.848 1.683) 1.885 9.039 ( -0.000 -0.208 1.673) 1.686 9.852 ( -0.000 -11.835 35.827) 37.731 11.010 ( 0.000 2.827 -3.151) 4.233 11.279 ( 0.000 1.597 0.134) 1.602 11.643 ( 0.000 1.506 -7.510) 7.659 ======================= Grid point 113 (71/82) ======================= q-point: ( 0.27 -0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 8.949 19.293 -0.000) 21.267 1.295 ( 19.060 17.145 -0.000) 25.636 2.020 ( 2.190 19.480 -0.000) 19.603 2.225 ( -1.940 -7.216 0.000) 7.472 2.298 ( 0.325 -5.670 0.000) 5.679 2.450 ( 4.133 2.005 -0.000) 4.594 2.504 ( 2.374 -13.922 0.000) 14.123 3.067 ( 1.113 6.743 -0.000) 6.834 3.353 ( -1.959 6.384 -0.000) 6.677 3.488 ( -2.354 4.964 -0.000) 5.494 3.570 ( -1.296 -1.429 0.000) 1.929 3.631 ( -0.682 7.200 -0.000) 7.233 3.688 ( -8.765 0.647 -0.000) 8.789 4.098 ( 12.458 3.974 -0.000) 13.076 4.437 ( -12.200 -2.774 0.000) 12.511 4.478 ( -11.410 -7.529 0.000) 13.670 4.760 ( -8.880 -8.002 0.000) 11.954 4.848 ( 7.238 -1.293 0.000) 7.352 5.013 ( 13.471 -4.591 0.000) 14.232 5.452 ( -1.647 -8.661 0.000) 8.816 5.485 ( 2.220 -0.044 0.000) 2.221 5.843 ( 1.265 -0.589 0.000) 1.396 5.854 ( 2.456 -0.440 0.000) 2.495 6.338 ( -5.407 4.627 -0.000) 7.116 6.530 ( -0.178 -0.944 0.000) 0.961 6.868 ( -0.779 0.286 -0.000) 0.830 7.251 ( 2.984 -3.289 0.000) 4.440 7.613 ( 1.265 -0.402 0.000) 1.327 8.269 ( 1.032 0.781 -0.000) 1.294 8.782 ( 3.269 0.868 -0.000) 3.382 8.945 ( -1.051 -0.822 0.000) 1.334 8.999 ( -1.993 -0.292 0.000) 2.014 9.398 ( 0.822 0.240 -0.000) 0.856 11.101 ( 4.461 3.143 -0.000) 5.457 11.271 ( -0.322 -1.091 0.000) 1.138 11.682 ( -3.794 1.592 -0.000) 4.114 ======================= Grid point 128 (72/82) ======================= q-point: ( 0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 0.000 0.000 7.123) 7.123 2.163 ( -0.000 -0.000 -2.089) 2.089 2.243 ( 0.000 0.000 4.686) 4.686 2.305 ( 0.000 0.000 5.857) 5.857 2.379 ( 0.000 0.000 3.238) 3.238 2.562 ( 0.000 0.000 8.023) 8.023 2.825 ( 0.000 0.000 3.070) 3.070 3.153 ( -0.000 -0.000 -5.313) 5.313 3.395 ( -0.000 -0.000 -4.944) 4.944 3.444 ( 0.000 0.000 8.670) 8.670 3.627 ( -0.000 -0.000 -3.808) 3.808 3.782 ( -0.000 -0.000 -3.468) 3.468 3.854 ( -0.000 -0.000 -2.834) 2.834 3.992 ( -0.000 -0.000 -11.592) 11.592 4.160 ( -0.000 -0.000 -7.612) 7.612 4.320 ( 0.000 0.000 32.703) 32.703 4.504 ( -0.000 -0.000 -0.648) 0.648 5.077 ( 0.000 0.000 2.539) 2.539 5.296 ( 0.000 0.000 9.721) 9.721 5.375 ( 0.000 0.000 4.048) 4.048 5.575 ( -0.000 -0.000 -5.048) 5.048 5.705 ( -0.000 -0.000 -23.620) 23.620 5.911 ( 0.000 0.000 8.213) 8.213 6.064 ( -0.000 -0.000 -0.115) 0.115 6.199 ( 0.000 0.000 1.126) 1.126 6.611 ( -0.000 -0.000 -16.679) 16.679 7.150 ( 0.000 0.000 4.576) 4.576 7.201 ( 0.000 0.000 0.231) 0.231 8.621 ( 0.000 0.000 2.967) 2.967 8.723 ( -0.000 -0.000 -0.473) 0.473 9.047 ( 0.000 0.000 1.671) 1.671 9.104 ( 0.000 0.000 0.819) 0.819 10.728 ( 0.000 0.000 15.152) 15.152 10.836 ( -0.000 -0.000 -3.589) 3.589 11.310 ( -0.000 -0.000 -9.934) 9.934 11.415 ( 0.000 0.000 4.304) 4.304 ======================= Grid point 130 (73/82) ======================= q-point: ( 0.56 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -6.098 -0.000 -0.886) 6.162 1.967 ( 1.482 0.000 20.779) 20.832 2.192 ( 1.889 0.000 0.383) 1.928 2.211 ( 8.004 0.000 11.995) 14.420 2.281 ( -2.243 -0.000 2.467) 3.334 2.316 ( 0.961 0.000 6.593) 6.663 2.985 ( 1.984 0.000 -8.518) 8.746 3.170 ( -0.352 -0.000 6.090) 6.100 3.361 ( 8.023 0.000 3.651) 8.815 3.428 ( -2.606 -0.000 4.797) 5.459 3.524 ( -5.904 -0.000 -1.671) 6.136 3.744 ( -4.231 -0.000 8.425) 9.428 3.838 ( -1.263 -0.000 1.617) 2.052 4.131 ( 15.054 0.000 -0.353) 15.058 4.179 ( -7.701 -0.000 -8.818) 11.707 4.376 ( 1.025 0.000 -11.088) 11.136 4.515 ( -0.875 -0.000 1.121) 1.423 4.947 ( 0.196 0.000 1.932) 1.942 5.017 ( -4.717 -0.000 9.675) 10.763 5.323 ( 0.026 0.000 1.856) 1.856 5.595 ( -4.979 -0.000 -0.051) 4.979 5.792 ( 2.792 0.000 -1.442) 3.143 5.938 ( -6.440 -0.000 1.767) 6.678 6.247 ( 8.270 0.000 -13.348) 15.703 6.306 ( 5.173 0.000 -0.331) 5.184 6.922 ( -3.877 -0.000 -7.596) 8.528 7.117 ( 4.866 0.000 -5.959) 7.693 7.191 ( -0.640 -0.000 -0.355) 0.732 8.535 ( 0.113 0.000 6.023) 6.024 8.742 ( 0.977 0.000 -1.138) 1.500 9.007 ( -0.045 0.000 2.429) 2.430 9.063 ( -1.340 -0.000 2.251) 2.620 10.232 ( -7.267 -0.000 24.630) 25.679 11.013 ( 7.003 0.000 -5.306) 8.786 11.297 ( -4.224 -0.000 2.701) 5.013 11.485 ( -1.801 -0.000 -9.029) 9.206 ======================= Grid point 132 (74/82) ======================= q-point: ( 0.44 -0.31 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( -11.105 -0.000 2.361) 11.353 1.831 ( 15.937 0.000 6.636) 17.264 2.171 ( 17.796 0.000 14.119) 22.717 2.265 ( 4.759 0.000 -1.051) 4.874 2.267 ( 1.150 0.000 1.888) 2.210 2.279 ( 1.297 0.000 -2.749) 3.040 2.954 ( -1.565 -0.000 12.119) 12.220 3.167 ( 3.314 0.000 -4.370) 5.485 3.196 ( -8.948 -0.000 1.768) 9.121 3.503 ( -2.454 -0.000 0.608) 2.528 3.514 ( 2.596 0.000 -6.256) 6.773 3.545 ( -6.813 -0.000 1.715) 7.025 3.772 ( 2.364 0.000 5.350) 5.849 4.058 ( -14.789 -0.000 -3.153) 15.121 4.283 ( -9.816 -0.000 9.619) 13.743 4.467 ( 16.315 0.000 -1.305) 16.367 4.503 ( -1.862 -0.000 -3.323) 3.809 4.918 ( 0.917 0.000 -2.803) 2.949 5.169 ( 12.355 0.000 -8.632) 15.072 5.267 ( -3.451 -0.000 1.695) 3.844 5.544 ( 0.893 0.000 -0.043) 0.894 5.838 ( -3.045 -0.000 -2.084) 3.690 5.899 ( 4.850 0.000 -1.079) 4.969 6.311 ( -1.224 -0.000 4.154) 4.330 6.502 ( 0.100 0.000 -0.346) 0.360 6.867 ( -0.868 -0.000 -1.556) 1.781 7.200 ( -0.843 -0.000 -1.586) 1.796 7.448 ( 1.327 0.000 -12.438) 12.509 8.396 ( 0.411 0.000 7.225) 7.237 8.822 ( 2.904 0.000 -2.948) 4.138 8.943 ( -1.068 -0.000 2.516) 2.734 8.970 ( -2.996 -0.000 2.331) 3.796 9.645 ( -2.542 -0.000 19.750) 19.913 11.152 ( -6.358 -0.000 1.571) 6.549 11.252 ( 7.670 0.000 -3.378) 8.381 11.597 ( -2.306 -0.000 -5.794) 6.236 ======================= Grid point 134 (75/82) ======================= q-point: ( 0.31 -0.31 0.69) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -2.953 -0.000 0.000) 2.953 2.094 ( 13.305 0.000 -0.000) 13.305 2.218 ( -2.036 -0.000 0.000) 2.036 2.372 ( 6.632 0.000 -0.000) 6.632 2.382 ( 2.751 0.000 -0.000) 2.751 2.464 ( 23.214 0.000 -0.000) 23.214 2.694 ( -10.173 -0.000 0.000) 10.173 3.002 ( -10.488 -0.000 0.000) 10.488 3.267 ( -2.111 -0.000 0.000) 2.111 3.376 ( -6.350 -0.000 0.000) 6.350 3.442 ( -0.972 -0.000 0.000) 0.972 3.570 ( -5.463 -0.000 0.000) 5.463 3.790 ( -6.833 -0.000 0.000) 6.833 3.857 ( 4.790 0.000 -0.000) 4.790 3.984 ( -7.631 -0.000 0.000) 7.631 4.499 ( -0.608 -0.000 0.000) 0.608 4.784 ( 15.828 0.000 -0.000) 15.828 5.025 ( 2.883 0.000 -0.000) 2.883 5.090 ( -10.140 -0.000 0.000) 10.140 5.590 ( 2.197 0.000 -0.000) 2.197 5.591 ( 16.856 0.000 -0.000) 16.856 5.891 ( 1.393 0.000 -0.000) 1.393 5.983 ( 2.718 0.000 -0.000) 2.718 6.159 ( -4.278 -0.000 0.000) 4.278 6.354 ( -8.384 -0.000 0.000) 8.384 6.935 ( 1.001 0.000 -0.000) 1.001 7.208 ( 0.138 0.000 -0.000) 0.138 7.553 ( -2.380 -0.000 0.000) 2.380 8.330 ( 1.074 0.000 -0.000) 1.074 8.890 ( -2.325 -0.000 0.000) 2.325 8.895 ( -0.634 -0.000 0.000) 0.634 8.923 ( 2.302 0.000 -0.000) 2.302 9.436 ( 0.663 0.000 -0.000) 0.663 11.022 ( -4.630 -0.000 0.000) 4.630 11.411 ( 5.401 0.000 -0.000) 5.401 11.613 ( -2.567 -0.000 0.000) 2.567 ======================= Grid point 140 (76/82) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 0.000 19.093 -0.000) 19.093 1.096 ( 0.000 18.094 -0.000) 18.094 1.996 ( 0.000 37.005 -0.000) 37.005 2.283 ( -0.000 -6.518 0.000) 6.518 2.295 ( -0.000 -5.979 0.000) 5.979 2.385 ( -0.000 -9.091 0.000) 9.091 2.481 ( -0.000 -13.741 0.000) 13.741 3.058 ( 0.000 6.313 -0.000) 6.313 3.346 ( 0.000 8.742 -0.000) 8.742 3.512 ( 0.000 4.518 -0.000) 4.518 3.611 ( -0.000 -6.542 0.000) 6.542 3.636 ( 0.000 8.539 -0.000) 8.539 3.841 ( 0.000 2.918 -0.000) 2.918 3.903 ( 0.000 4.289 -0.000) 4.289 4.607 ( -0.000 -4.639 0.000) 4.639 4.638 ( -0.000 -5.132 0.000) 5.132 4.727 ( 0.000 0.121 -0.000) 0.121 4.832 ( -0.000 -7.204 0.000) 7.204 4.880 ( -0.000 -13.982 0.000) 13.982 5.460 ( -0.000 -7.437 0.000) 7.437 5.462 ( -0.000 -0.040 0.000) 0.040 5.824 ( -0.000 -0.025 0.000) 0.025 5.836 ( -0.000 -1.113 0.000) 1.113 6.404 ( 0.000 4.450 -0.000) 4.450 6.516 ( -0.000 -1.174 0.000) 1.174 6.885 ( -0.000 -0.568 0.000) 0.568 7.199 ( 0.000 0.580 -0.000) 0.580 7.594 ( 0.000 0.639 -0.000) 0.639 8.259 ( 0.000 0.831 -0.000) 0.831 8.749 ( 0.000 1.037 -0.000) 1.037 8.956 ( -0.000 -0.923 0.000) 0.923 9.018 ( -0.000 -0.286 0.000) 0.286 9.389 ( 0.000 0.286 -0.000) 0.286 11.043 ( 0.000 3.773 -0.000) 3.773 11.279 ( 0.000 0.762 -0.000) 0.762 11.726 ( 0.000 0.206 -0.000) 0.206 ======================= Grid point 157 (77/82) ======================= q-point: ( 0.63 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -0.000 -0.000 -3.207) 3.207 1.977 ( 0.000 0.000 22.210) 22.210 2.109 ( 0.000 0.000 15.845) 15.845 2.179 ( -0.000 -0.000 -0.144) 0.144 2.308 ( 0.000 0.000 6.911) 6.911 2.317 ( 0.000 0.000 2.865) 2.865 2.969 ( -0.000 -0.000 -8.588) 8.588 3.164 ( 0.000 0.000 17.024) 17.024 3.271 ( -0.000 -0.000 -6.422) 6.422 3.437 ( 0.000 0.000 3.291) 3.291 3.596 ( 0.000 0.000 5.855) 5.855 3.855 ( 0.000 0.000 2.072) 2.072 3.869 ( -0.000 -0.000 -4.360) 4.360 3.901 ( 0.000 0.000 5.011) 5.011 4.246 ( -0.000 -0.000 -11.935) 11.935 4.374 ( -0.000 -0.000 -12.735) 12.735 4.520 ( -0.000 -0.000 -0.868) 0.868 4.948 ( 0.000 0.000 8.321) 8.321 5.062 ( 0.000 0.000 12.610) 12.610 5.323 ( 0.000 0.000 0.990) 0.990 5.642 ( 0.000 0.000 0.784) 0.784 5.782 ( 0.000 0.000 2.467) 2.467 6.015 ( 0.000 0.000 4.839) 4.839 6.148 ( -0.000 -0.000 -18.473) 18.473 6.244 ( -0.000 -0.000 -4.945) 4.945 6.986 ( -0.000 -0.000 -20.417) 20.417 7.042 ( 0.000 0.000 5.984) 5.984 7.196 ( 0.000 0.000 0.002) 0.002 8.533 ( 0.000 0.000 5.978) 5.978 8.733 ( -0.000 -0.000 -0.608) 0.608 9.006 ( 0.000 0.000 2.284) 2.284 9.076 ( 0.000 0.000 1.919) 1.919 10.312 ( 0.000 0.000 26.488) 26.488 10.937 ( -0.000 -0.000 -5.924) 5.924 11.340 ( 0.000 0.000 2.964) 2.964 11.503 ( -0.000 -0.000 -9.145) 9.145 ======================= Grid point 159 (78/82) ======================= q-point: ( 0.50 -0.38 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 8.063 0.000 14.193) 16.323 1.848 ( 15.326 0.000 21.731) 26.592 1.948 ( -13.556 -0.000 -3.183) 13.924 2.197 ( 2.228 0.000 -2.147) 3.094 2.247 ( 0.906 0.000 1.674) 1.904 2.267 ( 0.102 0.000 -0.683) 0.691 2.903 ( 6.076 0.000 14.666) 15.875 3.113 ( 1.800 0.000 -4.289) 4.651 3.319 ( -3.843 -0.000 1.651) 4.183 3.434 ( 3.837 0.000 -5.707) 6.877 3.547 ( -1.879 -0.000 -0.303) 1.903 3.706 ( -10.173 -0.000 -0.901) 10.213 3.778 ( -1.340 -0.000 3.814) 4.042 4.175 ( 14.281 0.000 -2.359) 14.475 4.321 ( -11.959 -0.000 -4.778) 12.878 4.454 ( -7.527 -0.000 4.444) 8.741 4.557 ( -3.505 -0.000 -6.705) 7.566 4.872 ( 3.192 0.000 4.301) 5.356 4.938 ( 11.290 0.000 -1.086) 11.342 5.319 ( -1.777 -0.000 -1.222) 2.157 5.536 ( -0.109 -0.000 4.219) 4.220 5.829 ( 2.508 0.000 -1.976) 3.193 5.883 ( -1.465 -0.000 3.690) 3.970 6.346 ( -2.124 -0.000 -3.526) 4.116 6.458 ( 3.425 0.000 -6.503) 7.350 6.901 ( -2.338 -0.000 3.011) 3.812 7.206 ( 0.194 0.000 -0.980) 0.999 7.412 ( 2.150 0.000 -16.274) 16.416 8.388 ( 0.396 0.000 8.129) 8.138 8.771 ( 2.190 0.000 -1.621) 2.725 8.959 ( -0.497 -0.000 2.127) 2.184 9.018 ( -1.839 -0.000 2.027) 2.737 9.699 ( -2.689 -0.000 25.491) 25.633 11.112 ( 6.299 0.000 -3.988) 7.455 11.258 ( -4.212 -0.000 1.229) 4.388 11.639 ( -2.026 -0.000 -5.909) 6.246 ======================= Grid point 161 (79/82) ======================= q-point: ( 0.38 -0.38 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -13.424 -0.000 0.000) 13.424 1.797 ( 17.207 0.000 -0.000) 17.207 1.967 ( 24.936 0.000 -0.000) 24.936 2.249 ( 0.969 0.000 -0.000) 0.969 2.277 ( 3.473 0.000 -0.000) 3.473 2.334 ( 2.266 0.000 -0.000) 2.266 2.800 ( -0.580 -0.000 0.000) 0.580 3.178 ( -6.286 -0.000 0.000) 6.286 3.234 ( 1.978 0.000 -0.000) 1.978 3.484 ( -4.516 -0.000 0.000) 4.516 3.535 ( -8.018 -0.000 0.000) 8.018 3.636 ( 8.785 0.000 -0.000) 8.785 3.663 ( -4.155 -0.000 0.000) 4.155 4.090 ( -14.915 -0.000 0.000) 14.915 4.173 ( -11.527 -0.000 0.000) 11.527 4.483 ( 15.496 0.000 -0.000) 15.496 4.540 ( -3.792 -0.000 0.000) 3.792 4.950 ( 5.106 0.000 -0.000) 5.106 5.255 ( -6.681 -0.000 0.000) 6.681 5.263 ( 17.085 0.000 -0.000) 17.085 5.537 ( 3.104 0.000 -0.000) 3.104 5.861 ( 1.651 0.000 -0.000) 1.651 5.917 ( 3.881 0.000 -0.000) 3.881 6.269 ( -6.893 -0.000 0.000) 6.893 6.480 ( -4.430 -0.000 0.000) 4.430 6.896 ( 2.369 0.000 -0.000) 2.369 7.218 ( -0.713 -0.000 0.000) 0.713 7.597 ( -1.688 -0.000 0.000) 1.688 8.304 ( 1.507 0.000 -0.000) 1.507 8.862 ( 3.817 0.000 -0.000) 3.817 8.914 ( -1.174 -0.000 0.000) 1.174 8.944 ( -3.072 -0.000 0.000) 3.072 9.419 ( 1.019 0.000 -0.000) 1.019 11.136 ( -6.656 -0.000 0.000) 6.656 11.288 ( 7.297 0.000 -0.000) 7.297 11.657 ( -2.231 -0.000 0.000) 2.231 ======================= Grid point 186 (80/82) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 0.000 0.000 18.617) 18.617 1.663 ( 0.000 0.000 25.249) 25.249 2.098 ( -0.000 -0.000 -10.663) 10.663 2.184 ( -0.000 -0.000 -0.612) 0.612 2.237 ( 0.000 0.000 1.605) 1.605 2.269 ( 0.000 0.000 1.820) 1.820 2.813 ( 0.000 0.000 17.129) 17.129 3.098 ( -0.000 -0.000 -4.288) 4.288 3.353 ( 0.000 0.000 0.311) 0.311 3.397 ( -0.000 -0.000 -5.687) 5.687 3.565 ( -0.000 -0.000 -0.075) 0.075 3.793 ( 0.000 0.000 3.578) 3.578 3.908 ( -0.000 -0.000 -1.916) 1.916 3.937 ( -0.000 -0.000 -2.318) 2.318 4.452 ( -0.000 -0.000 -8.330) 8.330 4.536 ( -0.000 -0.000 -0.629) 0.629 4.615 ( -0.000 -0.000 -10.077) 10.077 4.794 ( 0.000 0.000 6.171) 6.171 4.832 ( 0.000 0.000 9.449) 9.449 5.335 ( -0.000 -0.000 -1.812) 1.812 5.540 ( 0.000 0.000 6.421) 6.421 5.805 ( -0.000 -0.000 -1.902) 1.902 5.896 ( 0.000 0.000 6.112) 6.112 6.371 ( -0.000 -0.000 -6.864) 6.864 6.417 ( -0.000 -0.000 -8.635) 8.635 6.929 ( 0.000 0.000 4.730) 4.730 7.202 ( -0.000 -0.000 -0.419) 0.419 7.387 ( -0.000 -0.000 -18.077) 18.077 8.384 ( 0.000 0.000 8.418) 8.418 8.749 ( -0.000 -0.000 -0.927) 0.927 8.963 ( 0.000 0.000 1.764) 1.764 9.035 ( 0.000 0.000 1.842) 1.842 9.728 ( 0.000 0.000 28.386) 28.386 11.046 ( -0.000 -0.000 -4.359) 4.359 11.299 ( 0.000 0.000 1.215) 1.215 11.662 ( -0.000 -0.000 -6.233) 6.233 ======================= Grid point 188 (81/82) ======================= q-point: ( 0.44 -0.44 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 14.232 0.000 -0.000) 14.232 1.538 ( 18.263 0.000 -0.000) 18.263 1.976 ( -17.201 -0.000 0.000) 17.201 2.231 ( 0.801 0.000 -0.000) 0.801 2.235 ( 1.044 0.000 -0.000) 1.044 2.299 ( 1.308 0.000 -0.000) 1.308 2.718 ( 8.568 0.000 -0.000) 8.568 3.156 ( 1.877 0.000 -0.000) 1.877 3.325 ( -5.014 -0.000 0.000) 5.014 3.508 ( 4.544 0.000 -0.000) 4.544 3.545 ( -1.999 -0.000 0.000) 1.999 3.719 ( -11.003 -0.000 0.000) 11.003 3.725 ( -2.274 -0.000 0.000) 2.274 4.201 ( 14.155 0.000 -0.000) 14.155 4.365 ( -13.592 -0.000 0.000) 13.592 4.396 ( -11.280 -0.000 0.000) 11.280 4.631 ( -5.085 -0.000 0.000) 5.085 4.833 ( 7.026 0.000 -0.000) 7.026 4.958 ( 14.707 0.000 -0.000) 14.707 5.341 ( -2.536 -0.000 0.000) 2.536 5.484 ( 2.216 0.000 -0.000) 2.216 5.833 ( 1.115 0.000 -0.000) 1.115 5.851 ( 2.744 0.000 -0.000) 2.744 6.396 ( -5.718 -0.000 0.000) 5.718 6.514 ( 0.400 0.000 -0.000) 0.400 6.872 ( -0.002 -0.000 0.000) 0.002 7.219 ( 0.708 0.000 -0.000) 0.708 7.609 ( 0.298 0.000 -0.000) 0.298 8.279 ( 0.965 0.000 -0.000) 0.965 8.793 ( 3.025 0.000 -0.000) 3.025 8.935 ( -0.916 -0.000 0.000) 0.916 8.995 ( -2.006 -0.000 0.000) 2.006 9.401 ( 0.770 0.000 -0.000) 0.770 11.154 ( 5.964 0.000 -0.000) 5.964 11.246 ( -4.305 -0.000 0.000) 4.305 11.702 ( -2.338 -0.000 0.000) 2.338 ======================= Grid point 216 (82/82) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 2.181 ( -0.000 0.000 -0.000) 0.000 2.223 ( -0.000 0.000 -0.000) 0.000 2.250 ( -0.000 0.000 -0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 3.141 ( -0.000 0.000 0.000) 0.000 3.376 ( -0.000 0.000 0.000) 0.000 3.465 ( -0.000 0.000 -0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.746 ( -0.000 0.000 -0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 3.960 ( -0.000 0.000 0.000) 0.000 4.542 ( -0.000 0.000 0.000) 0.000 4.544 ( -0.000 0.000 0.000) 0.000 4.728 ( -0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.729 ( -0.000 0.000 0.000) 0.000 5.363 ( -0.000 0.000 0.000) 0.000 5.462 ( 0.000 0.000 0.000) 0.000 5.822 ( -0.000 0.000 -0.000) 0.000 5.823 ( 0.000 0.000 0.000) 0.000 6.456 ( 0.000 0.000 0.000) 0.000 6.502 ( -0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 -0.000) 0.000 7.207 ( 0.000 0.000 0.000) 0.000 7.602 ( -0.000 0.000 -0.000) 0.000 8.270 ( -0.000 0.000 0.000) 0.000 8.762 ( -0.000 0.000 0.000) 0.000 8.944 ( -0.000 0.000 -0.000) 0.000 9.015 ( 0.000 0.000 0.000) 0.000 9.393 ( 0.000 0.000 0.000) 0.000 11.092 ( -0.000 0.000 -0.000) 0.000 11.287 ( 0.000 0.000 0.000) 0.000 11.729 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 1218.002 857.634 1046.552 -0.000 0.000 0.000 3/13824 20.0 131.052 89.518 162.578 -0.000 0.000 0.000 3/13824 30.0 46.364 30.246 60.064 -0.000 0.000 0.000 3/13824 40.0 25.309 16.248 33.111 -0.000 0.000 0.000 3/13824 50.0 16.950 10.804 22.248 -0.000 0.000 0.000 3/13824 60.0 12.680 8.034 16.713 -0.000 0.000 0.000 3/13824 70.0 10.139 6.384 13.446 -0.000 0.000 0.000 3/13824 80.0 8.465 5.298 11.314 -0.000 0.000 0.000 3/13824 90.0 7.283 4.533 9.819 -0.000 0.000 0.000 3/13824 100.0 6.404 3.967 8.711 -0.000 0.000 0.000 3/13824 110.0 5.724 3.530 7.855 -0.000 0.000 0.000 3/13824 120.0 5.181 3.184 7.171 -0.000 0.000 0.000 3/13824 130.0 4.738 2.902 6.609 -0.000 0.000 0.000 3/13824 140.0 4.368 2.669 6.137 -0.000 0.000 0.000 3/13824 150.0 4.054 2.471 5.734 -0.000 0.000 0.000 3/13824 160.0 3.785 2.302 5.385 -0.000 0.000 0.000 3/13824 170.0 3.550 2.156 5.079 -0.000 0.000 0.000 3/13824 180.0 3.344 2.028 4.807 -0.000 0.000 0.000 3/13824 190.0 3.162 1.915 4.564 -0.000 0.000 0.000 3/13824 200.0 2.998 1.814 4.346 -0.000 0.000 0.000 3/13824 210.0 2.852 1.723 4.148 -0.000 0.000 0.000 3/13824 220.0 2.719 1.642 3.967 -0.000 0.000 0.000 3/13824 230.0 2.598 1.568 3.802 -0.000 0.000 0.000 3/13824 240.0 2.488 1.500 3.651 -0.000 0.000 0.000 3/13824 250.0 2.387 1.438 3.511 -0.000 0.000 0.000 3/13824 260.0 2.294 1.382 3.381 -0.000 0.000 0.000 3/13824 270.0 2.208 1.329 3.261 -0.000 0.000 0.000 3/13824 280.0 2.129 1.281 3.149 -0.000 0.000 0.000 3/13824 290.0 2.055 1.236 3.044 -0.000 0.000 0.000 3/13824 300.0 1.986 1.194 2.946 -0.000 0.000 0.000 3/13824 310.0 1.921 1.155 2.854 -0.000 0.000 0.000 3/13824 320.0 1.861 1.118 2.768 -0.000 0.000 0.000 3/13824 330.0 1.804 1.084 2.687 -0.000 0.000 0.000 3/13824 340.0 1.751 1.051 2.610 -0.000 0.000 0.000 3/13824 350.0 1.701 1.021 2.538 -0.000 0.000 0.000 3/13824 360.0 1.653 0.992 2.470 -0.000 0.000 0.000 3/13824 370.0 1.608 0.965 2.405 -0.000 0.000 0.000 3/13824 380.0 1.566 0.940 2.343 -0.000 0.000 0.000 3/13824 390.0 1.526 0.915 2.284 -0.000 0.000 0.000 3/13824 400.0 1.488 0.892 2.229 -0.000 0.000 0.000 3/13824 410.0 1.451 0.870 2.176 -0.000 0.000 0.000 3/13824 420.0 1.417 0.849 2.125 -0.000 0.000 0.000 3/13824 430.0 1.384 0.829 2.077 -0.000 0.000 0.000 3/13824 440.0 1.352 0.811 2.031 -0.000 0.000 0.000 3/13824 450.0 1.322 0.792 1.986 -0.000 0.000 0.000 3/13824 460.0 1.293 0.775 1.944 -0.000 0.000 0.000 3/13824 470.0 1.266 0.759 1.903 -0.000 0.000 0.000 3/13824 480.0 1.239 0.743 1.864 -0.000 0.000 0.000 3/13824 490.0 1.214 0.727 1.827 -0.000 0.000 0.000 3/13824 500.0 1.190 0.713 1.791 -0.000 0.000 0.000 3/13824 510.0 1.166 0.699 1.757 -0.000 0.000 0.000 3/13824 520.0 1.144 0.685 1.723 -0.000 0.000 0.000 3/13824 530.0 1.122 0.672 1.691 -0.000 0.000 0.000 3/13824 540.0 1.102 0.660 1.661 -0.000 0.000 0.000 3/13824 550.0 1.082 0.648 1.631 -0.000 0.000 0.000 3/13824 560.0 1.062 0.636 1.602 -0.000 0.000 0.000 3/13824 570.0 1.044 0.625 1.574 -0.000 0.000 0.000 3/13824 580.0 1.026 0.614 1.548 -0.000 0.000 0.000 3/13824 590.0 1.008 0.604 1.522 -0.000 0.000 0.000 3/13824 600.0 0.992 0.594 1.497 -0.000 0.000 0.000 3/13824 610.0 0.975 0.584 1.473 -0.000 0.000 0.000 3/13824 620.0 0.960 0.575 1.449 -0.000 0.000 0.000 3/13824 630.0 0.944 0.565 1.426 -0.000 0.000 0.000 3/13824 640.0 0.930 0.557 1.404 -0.000 0.000 0.000 3/13824 650.0 0.915 0.548 1.383 -0.000 0.000 0.000 3/13824 660.0 0.902 0.540 1.362 -0.000 0.000 0.000 3/13824 670.0 0.888 0.532 1.342 -0.000 0.000 0.000 3/13824 680.0 0.875 0.524 1.323 -0.000 0.000 0.000 3/13824 690.0 0.862 0.516 1.304 -0.000 0.000 0.000 3/13824 700.0 0.850 0.509 1.285 -0.000 0.000 0.000 3/13824 710.0 0.838 0.502 1.267 -0.000 0.000 0.000 3/13824 720.0 0.826 0.495 1.250 -0.000 0.000 0.000 3/13824 730.0 0.815 0.488 1.233 -0.000 0.000 0.000 3/13824 740.0 0.804 0.481 1.216 -0.000 0.000 0.000 3/13824 750.0 0.793 0.475 1.200 -0.000 0.000 0.000 3/13824 760.0 0.783 0.469 1.185 -0.000 0.000 0.000 3/13824 770.0 0.773 0.462 1.169 -0.000 0.000 0.000 3/13824 780.0 0.763 0.457 1.154 -0.000 0.000 0.000 3/13824 790.0 0.753 0.451 1.140 -0.000 0.000 0.000 3/13824 800.0 0.744 0.445 1.126 -0.000 0.000 0.000 3/13824 810.0 0.735 0.440 1.112 -0.000 0.000 0.000 3/13824 820.0 0.726 0.434 1.099 -0.000 0.000 0.000 3/13824 830.0 0.717 0.429 1.085 -0.000 0.000 0.000 3/13824 840.0 0.708 0.424 1.073 -0.000 0.000 0.000 3/13824 850.0 0.700 0.419 1.060 -0.000 0.000 0.000 3/13824 860.0 0.692 0.414 1.048 -0.000 0.000 0.000 3/13824 870.0 0.684 0.409 1.036 -0.000 0.000 0.000 3/13824 880.0 0.676 0.405 1.024 -0.000 0.000 0.000 3/13824 890.0 0.669 0.400 1.013 -0.000 0.000 0.000 3/13824 900.0 0.661 0.396 1.002 -0.000 0.000 0.000 3/13824 910.0 0.654 0.391 0.991 -0.000 0.000 0.000 3/13824 920.0 0.647 0.387 0.980 -0.000 0.000 0.000 3/13824 930.0 0.640 0.383 0.969 -0.000 0.000 0.000 3/13824 940.0 0.633 0.379 0.959 -0.000 0.000 0.000 3/13824 950.0 0.627 0.375 0.949 -0.000 0.000 0.000 3/13824 960.0 0.620 0.371 0.939 -0.000 0.000 0.000 3/13824 970.0 0.614 0.367 0.930 -0.000 0.000 0.000 3/13824 980.0 0.607 0.363 0.920 -0.000 0.000 0.000 3/13824 990.0 0.601 0.360 0.911 -0.000 0.000 0.000 3/13824 1000.0 0.595 0.356 0.902 -0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m1848.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:12:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|