----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:35:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Immm (71) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.715582885000000 3.335674540000000 6.239116859999999 b 2.715582885000000 -3.335674540000000 6.239116859999999 c 2.715582885000000 3.335674540000000 -6.239116859999999 Atomic positions (fractional): *1 Cs 0.71682620725640 0.21682620725640 0.50000000000000 132.905 2 Cs 0.28317379274360 0.78317379274360 0.50000000000000 132.905 *3 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 *4 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 *5 F 0.71028490626252 0.00000000000000 0.71028490626252 18.998 *6 F 0.84468836448807 0.84468836448807 0.00000000000000 18.998 *7 F 0.18736327717306 0.38766719373792 0.79969608343515 18.998 8 F 0.41202888969723 0.61233280626208 0.79969608343515 18.998 9 F 0.28971509373748 0.00000000000000 0.28971509373748 18.998 10 F 0.58797111030277 0.38766719373792 0.20030391656485 18.998 11 F 0.15531163551193 0.15531163551193 0.00000000000000 18.998 12 F 0.81263672282694 0.61233280626208 0.20030391656485 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.431165770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.671349080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.478233719999999 Atomic positions (fractional): *1 Cs 0.00000000000000 0.50000000000000 0.21682620725640 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.28317379274360 132.905 > 2 3 Cs 0.50000000000000 0.00000000000000 0.71682620725640 132.905 > 1 4 Cs 0.00000000000000 0.50000000000000 0.78317379274360 132.905 > 2 *5 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 3 *6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 4 7 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 3 8 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 4 *9 F 0.00000000000000 0.71028490626252 0.00000000000000 18.998 > 5 *10 F 0.50000000000000 0.50000000000000 0.34468836448807 18.998 > 6 *11 F 0.00000000000000 0.79969608343515 0.38766719373792 18.998 > 7 12 F 0.50000000000000 0.29969608343515 0.11233280626208 18.998 > 8 13 F 0.00000000000000 0.28971509373748 0.00000000000000 18.998 > 9 14 F 0.00000000000000 0.20030391656485 0.38766719373792 18.998 > 10 15 F 0.00000000000000 0.00000000000000 0.15531163551193 18.998 > 11 16 F 0.50000000000000 0.70030391656485 0.11233280626208 18.998 > 12 17 F 0.50000000000000 0.21028490626252 0.50000000000000 18.998 > 5 18 F 0.00000000000000 0.00000000000000 0.84468836448807 18.998 > 6 19 F 0.50000000000000 0.29969608343515 0.88766719373792 18.998 > 7 20 F 0.00000000000000 0.79969608343515 0.61233280626208 18.998 > 8 21 F 0.50000000000000 0.78971509373748 0.50000000000000 18.998 > 9 22 F 0.50000000000000 0.70030391656485 0.88766719373792 18.998 > 10 23 F 0.50000000000000 0.50000000000000 0.65531163551193 18.998 > 11 24 F 0.00000000000000 0.20030391656485 0.61233280626208 18.998 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.293497309999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.342698159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.478233719999999 Atomic positions (fractional): *1 Cs 0.00000000000000 0.25000000000000 0.21682620725640 132.905 > 1 2 Cs 0.33333333333333 0.25000000000000 0.21682620725640 132.905 > 1 3 Cs 0.66666666666667 0.25000000000000 0.21682620725640 132.905 > 1 4 Cs 0.00000000000000 0.75000000000000 0.21682620725640 132.905 > 1 5 Cs 0.33333333333333 0.75000000000000 0.21682620725640 132.905 > 1 6 Cs 0.66666666666667 0.75000000000000 0.21682620725640 132.905 > 1 7 Cs 0.16666666666667 0.00000000000000 0.28317379274360 132.905 > 2 8 Cs 0.50000000000000 0.00000000000000 0.28317379274360 132.905 > 2 9 Cs 0.83333333333333 0.00000000000000 0.28317379274360 132.905 > 2 10 Cs 0.16666666666667 0.50000000000000 0.28317379274360 132.905 > 2 11 Cs 0.50000000000000 0.50000000000000 0.28317379274360 132.905 > 2 12 Cs 0.83333333333333 0.50000000000000 0.28317379274360 132.905 > 2 13 Cs 0.16666666666667 0.00000000000000 0.71682620725640 132.905 > 1 14 Cs 0.50000000000000 0.00000000000000 0.71682620725640 132.905 > 1 15 Cs 0.83333333333333 0.00000000000000 0.71682620725640 132.905 > 1 16 Cs 0.16666666666667 0.50000000000000 0.71682620725640 132.905 > 1 17 Cs 0.50000000000000 0.50000000000000 0.71682620725640 132.905 > 1 18 Cs 0.83333333333333 0.50000000000000 0.71682620725640 132.905 > 1 19 Cs 0.00000000000000 0.25000000000000 0.78317379274360 132.905 > 2 20 Cs 0.33333333333333 0.25000000000000 0.78317379274360 132.905 > 2 21 Cs 0.66666666666667 0.25000000000000 0.78317379274360 132.905 > 2 22 Cs 0.00000000000000 0.75000000000000 0.78317379274360 132.905 > 2 23 Cs 0.33333333333333 0.75000000000000 0.78317379274360 132.905 > 2 24 Cs 0.66666666666667 0.75000000000000 0.78317379274360 132.905 > 2 *25 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 3 26 Au 0.33333333333333 0.00000000000000 0.00000000000000 196.967 > 3 27 Au 0.66666666666667 0.00000000000000 0.00000000000000 196.967 > 3 28 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 3 29 Au 0.33333333333333 0.50000000000000 0.00000000000000 196.967 > 3 30 Au 0.66666666666667 0.50000000000000 0.00000000000000 196.967 > 3 *31 Au 0.16666666666667 0.25000000000000 0.00000000000000 196.967 > 4 32 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 4 33 Au 0.83333333333333 0.25000000000000 0.00000000000000 196.967 > 4 34 Au 0.16666666666667 0.75000000000000 0.00000000000000 196.967 > 4 35 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 4 36 Au 0.83333333333333 0.75000000000000 0.00000000000000 196.967 > 4 37 Au 0.16666666666667 0.25000000000000 0.50000000000000 196.967 > 3 38 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 3 39 Au 0.83333333333333 0.25000000000000 0.50000000000000 196.967 > 3 40 Au 0.16666666666667 0.75000000000000 0.50000000000000 196.967 > 3 41 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 3 42 Au 0.83333333333333 0.75000000000000 0.50000000000000 196.967 > 3 43 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 4 44 Au 0.33333333333333 0.00000000000000 0.50000000000000 196.967 > 4 45 Au 0.66666666666667 0.00000000000000 0.50000000000000 196.967 > 4 46 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 4 47 Au 0.33333333333333 0.50000000000000 0.50000000000000 196.967 > 4 48 Au 0.66666666666667 0.50000000000000 0.50000000000000 196.967 > 4 *49 F 0.00000000000000 0.35514245313126 0.00000000000000 18.998 > 5 50 F 0.33333333333333 0.35514245313126 0.00000000000000 18.998 > 5 51 F 0.66666666666667 0.35514245313126 0.00000000000000 18.998 > 5 52 F 0.00000000000000 0.85514245313126 0.00000000000000 18.998 > 5 53 F 0.33333333333333 0.85514245313126 0.00000000000000 18.998 > 5 54 F 0.66666666666667 0.85514245313126 0.00000000000000 18.998 > 5 *55 F 0.16666666666667 0.25000000000000 0.34468836448807 18.998 > 6 56 F 0.50000000000000 0.25000000000000 0.34468836448807 18.998 > 6 57 F 0.83333333333333 0.25000000000000 0.34468836448807 18.998 > 6 58 F 0.16666666666667 0.75000000000000 0.34468836448807 18.998 > 6 59 F 0.50000000000000 0.75000000000000 0.34468836448807 18.998 > 6 60 F 0.83333333333333 0.75000000000000 0.34468836448807 18.998 > 6 *61 F 0.00000000000000 0.39984804171757 0.38766719373792 18.998 > 7 62 F 0.33333333333333 0.39984804171757 0.38766719373792 18.998 > 7 63 F 0.66666666666667 0.39984804171757 0.38766719373792 18.998 > 7 64 F 0.00000000000000 0.89984804171757 0.38766719373792 18.998 > 7 65 F 0.33333333333333 0.89984804171757 0.38766719373792 18.998 > 7 66 F 0.66666666666667 0.89984804171757 0.38766719373792 18.998 > 7 67 F 0.16666666666667 0.14984804171757 0.11233280626208 18.998 > 8 68 F 0.50000000000000 0.14984804171757 0.11233280626208 18.998 > 8 69 F 0.83333333333333 0.14984804171757 0.11233280626208 18.998 > 8 70 F 0.16666666666667 0.64984804171757 0.11233280626208 18.998 > 8 71 F 0.50000000000000 0.64984804171757 0.11233280626208 18.998 > 8 72 F 0.83333333333333 0.64984804171757 0.11233280626208 18.998 > 8 73 F 0.00000000000000 0.14485754686874 0.00000000000000 18.998 > 9 74 F 0.33333333333333 0.14485754686874 0.00000000000000 18.998 > 9 75 F 0.66666666666667 0.14485754686874 0.00000000000000 18.998 > 9 76 F 0.00000000000000 0.64485754686874 0.00000000000000 18.998 > 9 77 F 0.33333333333333 0.64485754686874 0.00000000000000 18.998 > 9 78 F 0.66666666666667 0.64485754686874 0.00000000000000 18.998 > 9 79 F 0.00000000000000 0.10015195828243 0.38766719373792 18.998 > 10 80 F 0.33333333333333 0.10015195828243 0.38766719373792 18.998 > 10 81 F 0.66666666666667 0.10015195828243 0.38766719373792 18.998 > 10 82 F 0.00000000000000 0.60015195828243 0.38766719373792 18.998 > 10 83 F 0.33333333333333 0.60015195828243 0.38766719373792 18.998 > 10 84 F 0.66666666666667 0.60015195828243 0.38766719373792 18.998 > 10 85 F 0.00000000000000 0.00000000000000 0.15531163551193 18.998 > 11 86 F 0.33333333333333 0.00000000000000 0.15531163551193 18.998 > 11 87 F 0.66666666666667 0.00000000000000 0.15531163551193 18.998 > 11 88 F 0.00000000000000 0.50000000000000 0.15531163551193 18.998 > 11 89 F 0.33333333333333 0.50000000000000 0.15531163551193 18.998 > 11 90 F 0.66666666666667 0.50000000000000 0.15531163551193 18.998 > 11 91 F 0.16666666666667 0.35015195828243 0.11233280626208 18.998 > 12 92 F 0.50000000000000 0.35015195828243 0.11233280626208 18.998 > 12 93 F 0.83333333333333 0.35015195828243 0.11233280626208 18.998 > 12 94 F 0.16666666666667 0.85015195828243 0.11233280626208 18.998 > 12 95 F 0.50000000000000 0.85015195828243 0.11233280626208 18.998 > 12 96 F 0.83333333333333 0.85015195828243 0.11233280626208 18.998 > 12 97 F 0.16666666666667 0.10514245313126 0.50000000000000 18.998 > 5 98 F 0.50000000000000 0.10514245313126 0.50000000000000 18.998 > 5 99 F 0.83333333333333 0.10514245313126 0.50000000000000 18.998 > 5 100 F 0.16666666666667 0.60514245313126 0.50000000000000 18.998 > 5 101 F 0.50000000000000 0.60514245313126 0.50000000000000 18.998 > 5 102 F 0.83333333333333 0.60514245313126 0.50000000000000 18.998 > 5 103 F 0.00000000000000 0.00000000000000 0.84468836448807 18.998 > 6 104 F 0.33333333333333 0.00000000000000 0.84468836448807 18.998 > 6 105 F 0.66666666666667 0.00000000000000 0.84468836448807 18.998 > 6 106 F 0.00000000000000 0.50000000000000 0.84468836448807 18.998 > 6 107 F 0.33333333333333 0.50000000000000 0.84468836448807 18.998 > 6 108 F 0.66666666666667 0.50000000000000 0.84468836448807 18.998 > 6 109 F 0.16666666666667 0.14984804171757 0.88766719373792 18.998 > 7 110 F 0.50000000000000 0.14984804171757 0.88766719373792 18.998 > 7 111 F 0.83333333333333 0.14984804171757 0.88766719373792 18.998 > 7 112 F 0.16666666666667 0.64984804171757 0.88766719373792 18.998 > 7 113 F 0.50000000000000 0.64984804171757 0.88766719373792 18.998 > 7 114 F 0.83333333333333 0.64984804171757 0.88766719373792 18.998 > 7 115 F 0.00000000000000 0.39984804171757 0.61233280626208 18.998 > 8 116 F 0.33333333333333 0.39984804171757 0.61233280626208 18.998 > 8 117 F 0.66666666666667 0.39984804171757 0.61233280626208 18.998 > 8 118 F 0.00000000000000 0.89984804171757 0.61233280626208 18.998 > 8 119 F 0.33333333333333 0.89984804171757 0.61233280626208 18.998 > 8 120 F 0.66666666666667 0.89984804171757 0.61233280626208 18.998 > 8 121 F 0.16666666666667 0.39485754686874 0.50000000000000 18.998 > 9 122 F 0.50000000000000 0.39485754686874 0.50000000000000 18.998 > 9 123 F 0.83333333333333 0.39485754686874 0.50000000000000 18.998 > 9 124 F 0.16666666666667 0.89485754686874 0.50000000000000 18.998 > 9 125 F 0.50000000000000 0.89485754686874 0.50000000000000 18.998 > 9 126 F 0.83333333333333 0.89485754686874 0.50000000000000 18.998 > 9 127 F 0.16666666666667 0.35015195828243 0.88766719373792 18.998 > 10 128 F 0.50000000000000 0.35015195828243 0.88766719373792 18.998 > 10 129 F 0.83333333333333 0.35015195828243 0.88766719373792 18.998 > 10 130 F 0.16666666666667 0.85015195828243 0.88766719373792 18.998 > 10 131 F 0.50000000000000 0.85015195828243 0.88766719373792 18.998 > 10 132 F 0.83333333333333 0.85015195828243 0.88766719373792 18.998 > 10 133 F 0.16666666666667 0.25000000000000 0.65531163551193 18.998 > 11 134 F 0.50000000000000 0.25000000000000 0.65531163551193 18.998 > 11 135 F 0.83333333333333 0.25000000000000 0.65531163551193 18.998 > 11 136 F 0.16666666666667 0.75000000000000 0.65531163551193 18.998 > 11 137 F 0.50000000000000 0.75000000000000 0.65531163551193 18.998 > 11 138 F 0.83333333333333 0.75000000000000 0.65531163551193 18.998 > 11 139 F 0.00000000000000 0.10015195828243 0.61233280626208 18.998 > 12 140 F 0.33333333333333 0.10015195828243 0.61233280626208 18.998 > 12 141 F 0.66666666666667 0.10015195828243 0.61233280626208 18.998 > 12 142 F 0.00000000000000 0.60015195828243 0.61233280626208 18.998 > 12 143 F 0.33333333333333 0.60015195828243 0.61233280626208 18.998 > 12 144 F 0.66666666666667 0.60015195828243 0.61233280626208 18.998 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2467142 0.0000000 0.0000000 0.0000000 2.8091120 0.0000000 0.0000000 0.0000000 2.8587787 -------------------------- Born effective charges -------------------------- 1 Cs 1.3238718 0.0000000 0.0000000 0.0000000 1.3246675 0.0000000 0.0000000 0.0000000 1.6387016 2 Cs 1.3238718 0.0000000 0.0000000 0.0000000 1.3246675 0.0000000 0.0000000 0.0000000 1.6387016 3 Au 0.5994562 0.0000000 0.0000000 0.0000000 2.9693626 0.0000000 0.0000000 0.0000000 2.3880050 4 Au 1.0653926 0.0000000 0.0000000 0.0000000 2.5382083 0.0000000 0.0000000 0.0000000 2.6746477 5 F -0.5047734 0.0000000 0.0000000 0.0000000 -1.6807969 0.0000000 0.0000000 0.0000000 -0.5042874 6 F -0.5185981 0.0000000 0.0000000 0.0000000 -0.4979428 0.0000000 0.0000000 0.0000000 -1.4778777 7 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 -0.5802178 0.0000000 -0.5669351 -1.0939314 8 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 0.5802178 0.0000000 0.5669351 -1.0939314 9 F -0.5047734 0.0000000 0.0000000 0.0000000 -1.6807969 0.0000000 0.0000000 0.0000000 -0.5042874 10 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 0.5802178 0.0000000 0.5669351 -1.0939314 11 F -0.5185981 0.0000000 0.0000000 0.0000000 -0.4979428 0.0000000 0.0000000 0.0000000 -1.4778777 12 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 -0.5802178 0.0000000 -0.5669351 -1.0939314 ---------------------------------------------------------------------------- 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: 9972/9972 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1156 Number of blocks in projector: 1164 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1156, 1136), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (138, 138), data: True |-- (144, 144), data: True |-- (216, 210), data: True |-- (216, 210), data: True |-- (216, 210), data: True |-- (224, 222), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.641 Solver_block: 200 / 240 - Time: 1.678 Solver_block: 240 / 240 - Time: 0.756 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.108 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 9972/9972 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1156 Number of blocks in projector: 1164 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1156, 1136), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (138, 138), data: True |-- (144, 144), data: True |-- (216, 210), data: True |-- (216, 210), data: True |-- (216, 210), data: True |-- (224, 222), 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 2026-01-08 19:36:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:36:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Immm (71) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.715582885000000 3.335674540000000 6.239116859999999 b 2.715582885000000 -3.335674540000000 6.239116859999999 c 2.715582885000000 3.335674540000000 -6.239116859999999 Atomic positions (fractional): 1 Cs 0.71682620725640 0.21682620725640 0.50000000000000 132.905 2 Cs 0.28317379274360 0.78317379274360 0.50000000000000 132.905 3 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 4 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 5 F 0.71028490626252 0.00000000000000 0.71028490626252 18.998 6 F 0.84468836448807 0.84468836448807 0.00000000000000 18.998 7 F 0.18736327717306 0.38766719373792 0.79969608343515 18.998 8 F 0.41202888969723 0.61233280626208 0.79969608343515 18.998 9 F 0.28971509373748 0.00000000000000 0.28971509373748 18.998 10 F 0.58797111030277 0.38766719373792 0.20030391656485 18.998 11 F 0.15531163551193 0.15531163551193 0.00000000000000 18.998 12 F 0.81263672282694 0.61233280626208 0.20030391656485 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.293497309999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.342698159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.478233719999999 Atomic positions (fractional): 1 Cs 0.00000000000000 0.25000000000000 0.21682620725640 132.905 > 1 2 Cs 0.33333333333333 0.25000000000000 0.21682620725640 132.905 > 1 3 Cs 0.66666666666667 0.25000000000000 0.21682620725640 132.905 > 1 4 Cs 0.00000000000000 0.75000000000000 0.21682620725640 132.905 > 1 5 Cs 0.33333333333333 0.75000000000000 0.21682620725640 132.905 > 1 6 Cs 0.66666666666667 0.75000000000000 0.21682620725640 132.905 > 1 7 Cs 0.16666666666667 0.00000000000000 0.28317379274360 132.905 > 7 8 Cs 0.50000000000000 0.00000000000000 0.28317379274360 132.905 > 7 9 Cs 0.83333333333333 0.00000000000000 0.28317379274360 132.905 > 7 10 Cs 0.16666666666667 0.50000000000000 0.28317379274360 132.905 > 7 11 Cs 0.50000000000000 0.50000000000000 0.28317379274360 132.905 > 7 12 Cs 0.83333333333333 0.50000000000000 0.28317379274360 132.905 > 7 13 Cs 0.16666666666667 0.00000000000000 0.71682620725640 132.905 > 1 14 Cs 0.50000000000000 0.00000000000000 0.71682620725640 132.905 > 1 15 Cs 0.83333333333333 0.00000000000000 0.71682620725640 132.905 > 1 16 Cs 0.16666666666667 0.50000000000000 0.71682620725640 132.905 > 1 17 Cs 0.50000000000000 0.50000000000000 0.71682620725640 132.905 > 1 18 Cs 0.83333333333333 0.50000000000000 0.71682620725640 132.905 > 1 19 Cs 0.00000000000000 0.25000000000000 0.78317379274360 132.905 > 7 20 Cs 0.33333333333333 0.25000000000000 0.78317379274360 132.905 > 7 21 Cs 0.66666666666667 0.25000000000000 0.78317379274360 132.905 > 7 22 Cs 0.00000000000000 0.75000000000000 0.78317379274360 132.905 > 7 23 Cs 0.33333333333333 0.75000000000000 0.78317379274360 132.905 > 7 24 Cs 0.66666666666667 0.75000000000000 0.78317379274360 132.905 > 7 25 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 25 26 Au 0.33333333333333 0.00000000000000 0.00000000000000 196.967 > 25 27 Au 0.66666666666667 0.00000000000000 0.00000000000000 196.967 > 25 28 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 25 29 Au 0.33333333333333 0.50000000000000 0.00000000000000 196.967 > 25 30 Au 0.66666666666667 0.50000000000000 0.00000000000000 196.967 > 25 31 Au 0.16666666666667 0.25000000000000 0.00000000000000 196.967 > 31 32 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 31 33 Au 0.83333333333333 0.25000000000000 0.00000000000000 196.967 > 31 34 Au 0.16666666666667 0.75000000000000 0.00000000000000 196.967 > 31 35 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 31 36 Au 0.83333333333333 0.75000000000000 0.00000000000000 196.967 > 31 37 Au 0.16666666666667 0.25000000000000 0.50000000000000 196.967 > 25 38 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 25 39 Au 0.83333333333333 0.25000000000000 0.50000000000000 196.967 > 25 40 Au 0.16666666666667 0.75000000000000 0.50000000000000 196.967 > 25 41 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 25 42 Au 0.83333333333333 0.75000000000000 0.50000000000000 196.967 > 25 43 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 31 44 Au 0.33333333333333 0.00000000000000 0.50000000000000 196.967 > 31 45 Au 0.66666666666667 0.00000000000000 0.50000000000000 196.967 > 31 46 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 31 47 Au 0.33333333333333 0.50000000000000 0.50000000000000 196.967 > 31 48 Au 0.66666666666667 0.50000000000000 0.50000000000000 196.967 > 31 49 F 0.00000000000000 0.35514245313126 0.00000000000000 18.998 > 49 50 F 0.33333333333333 0.35514245313126 0.00000000000000 18.998 > 49 51 F 0.66666666666667 0.35514245313126 0.00000000000000 18.998 > 49 52 F 0.00000000000000 0.85514245313126 0.00000000000000 18.998 > 49 53 F 0.33333333333333 0.85514245313126 0.00000000000000 18.998 > 49 54 F 0.66666666666667 0.85514245313126 0.00000000000000 18.998 > 49 55 F 0.16666666666667 0.25000000000000 0.34468836448807 18.998 > 55 56 F 0.50000000000000 0.25000000000000 0.34468836448807 18.998 > 55 57 F 0.83333333333333 0.25000000000000 0.34468836448807 18.998 > 55 58 F 0.16666666666667 0.75000000000000 0.34468836448807 18.998 > 55 59 F 0.50000000000000 0.75000000000000 0.34468836448807 18.998 > 55 60 F 0.83333333333333 0.75000000000000 0.34468836448807 18.998 > 55 61 F 0.00000000000000 0.39984804171757 0.38766719373792 18.998 > 61 62 F 0.33333333333333 0.39984804171757 0.38766719373792 18.998 > 61 63 F 0.66666666666667 0.39984804171757 0.38766719373792 18.998 > 61 64 F 0.00000000000000 0.89984804171757 0.38766719373792 18.998 > 61 65 F 0.33333333333333 0.89984804171757 0.38766719373792 18.998 > 61 66 F 0.66666666666667 0.89984804171757 0.38766719373792 18.998 > 61 67 F 0.16666666666667 0.14984804171757 0.11233280626208 18.998 > 67 68 F 0.50000000000000 0.14984804171757 0.11233280626208 18.998 > 67 69 F 0.83333333333333 0.14984804171757 0.11233280626208 18.998 > 67 70 F 0.16666666666667 0.64984804171757 0.11233280626208 18.998 > 67 71 F 0.50000000000000 0.64984804171757 0.11233280626208 18.998 > 67 72 F 0.83333333333333 0.64984804171757 0.11233280626208 18.998 > 67 73 F 0.00000000000000 0.14485754686874 0.00000000000000 18.998 > 73 74 F 0.33333333333333 0.14485754686874 0.00000000000000 18.998 > 73 75 F 0.66666666666667 0.14485754686874 0.00000000000000 18.998 > 73 76 F 0.00000000000000 0.64485754686874 0.00000000000000 18.998 > 73 77 F 0.33333333333333 0.64485754686874 0.00000000000000 18.998 > 73 78 F 0.66666666666667 0.64485754686874 0.00000000000000 18.998 > 73 79 F 0.00000000000000 0.10015195828243 0.38766719373792 18.998 > 79 80 F 0.33333333333333 0.10015195828243 0.38766719373792 18.998 > 79 81 F 0.66666666666667 0.10015195828243 0.38766719373792 18.998 > 79 82 F 0.00000000000000 0.60015195828243 0.38766719373792 18.998 > 79 83 F 0.33333333333333 0.60015195828243 0.38766719373792 18.998 > 79 84 F 0.66666666666667 0.60015195828243 0.38766719373792 18.998 > 79 85 F 0.00000000000000 0.00000000000000 0.15531163551193 18.998 > 85 86 F 0.33333333333333 0.00000000000000 0.15531163551193 18.998 > 85 87 F 0.66666666666667 0.00000000000000 0.15531163551193 18.998 > 85 88 F 0.00000000000000 0.50000000000000 0.15531163551193 18.998 > 85 89 F 0.33333333333333 0.50000000000000 0.15531163551193 18.998 > 85 90 F 0.66666666666667 0.50000000000000 0.15531163551193 18.998 > 85 91 F 0.16666666666667 0.35015195828243 0.11233280626208 18.998 > 91 92 F 0.50000000000000 0.35015195828243 0.11233280626208 18.998 > 91 93 F 0.83333333333333 0.35015195828243 0.11233280626208 18.998 > 91 94 F 0.16666666666667 0.85015195828243 0.11233280626208 18.998 > 91 95 F 0.50000000000000 0.85015195828243 0.11233280626208 18.998 > 91 96 F 0.83333333333333 0.85015195828243 0.11233280626208 18.998 > 91 97 F 0.16666666666667 0.10514245313126 0.50000000000000 18.998 > 49 98 F 0.50000000000000 0.10514245313126 0.50000000000000 18.998 > 49 99 F 0.83333333333333 0.10514245313126 0.50000000000000 18.998 > 49 100 F 0.16666666666667 0.60514245313126 0.50000000000000 18.998 > 49 101 F 0.50000000000000 0.60514245313126 0.50000000000000 18.998 > 49 102 F 0.83333333333333 0.60514245313126 0.50000000000000 18.998 > 49 103 F 0.00000000000000 0.00000000000000 0.84468836448807 18.998 > 55 104 F 0.33333333333333 0.00000000000000 0.84468836448807 18.998 > 55 105 F 0.66666666666667 0.00000000000000 0.84468836448807 18.998 > 55 106 F 0.00000000000000 0.50000000000000 0.84468836448807 18.998 > 55 107 F 0.33333333333333 0.50000000000000 0.84468836448807 18.998 > 55 108 F 0.66666666666667 0.50000000000000 0.84468836448807 18.998 > 55 109 F 0.16666666666667 0.14984804171757 0.88766719373792 18.998 > 61 110 F 0.50000000000000 0.14984804171757 0.88766719373792 18.998 > 61 111 F 0.83333333333333 0.14984804171757 0.88766719373792 18.998 > 61 112 F 0.16666666666667 0.64984804171757 0.88766719373792 18.998 > 61 113 F 0.50000000000000 0.64984804171757 0.88766719373792 18.998 > 61 114 F 0.83333333333333 0.64984804171757 0.88766719373792 18.998 > 61 115 F 0.00000000000000 0.39984804171757 0.61233280626208 18.998 > 67 116 F 0.33333333333333 0.39984804171757 0.61233280626208 18.998 > 67 117 F 0.66666666666667 0.39984804171757 0.61233280626208 18.998 > 67 118 F 0.00000000000000 0.89984804171757 0.61233280626208 18.998 > 67 119 F 0.33333333333333 0.89984804171757 0.61233280626208 18.998 > 67 120 F 0.66666666666667 0.89984804171757 0.61233280626208 18.998 > 67 121 F 0.16666666666667 0.39485754686874 0.50000000000000 18.998 > 73 122 F 0.50000000000000 0.39485754686874 0.50000000000000 18.998 > 73 123 F 0.83333333333333 0.39485754686874 0.50000000000000 18.998 > 73 124 F 0.16666666666667 0.89485754686874 0.50000000000000 18.998 > 73 125 F 0.50000000000000 0.89485754686874 0.50000000000000 18.998 > 73 126 F 0.83333333333333 0.89485754686874 0.50000000000000 18.998 > 73 127 F 0.16666666666667 0.35015195828243 0.88766719373792 18.998 > 79 128 F 0.50000000000000 0.35015195828243 0.88766719373792 18.998 > 79 129 F 0.83333333333333 0.35015195828243 0.88766719373792 18.998 > 79 130 F 0.16666666666667 0.85015195828243 0.88766719373792 18.998 > 79 131 F 0.50000000000000 0.85015195828243 0.88766719373792 18.998 > 79 132 F 0.83333333333333 0.85015195828243 0.88766719373792 18.998 > 79 133 F 0.16666666666667 0.25000000000000 0.65531163551193 18.998 > 85 134 F 0.50000000000000 0.25000000000000 0.65531163551193 18.998 > 85 135 F 0.83333333333333 0.25000000000000 0.65531163551193 18.998 > 85 136 F 0.16666666666667 0.75000000000000 0.65531163551193 18.998 > 85 137 F 0.50000000000000 0.75000000000000 0.65531163551193 18.998 > 85 138 F 0.83333333333333 0.75000000000000 0.65531163551193 18.998 > 85 139 F 0.00000000000000 0.10015195828243 0.61233280626208 18.998 > 91 140 F 0.33333333333333 0.10015195828243 0.61233280626208 18.998 > 91 141 F 0.66666666666667 0.10015195828243 0.61233280626208 18.998 > 91 142 F 0.00000000000000 0.60015195828243 0.61233280626208 18.998 > 91 143 F 0.33333333333333 0.60015195828243 0.61233280626208 18.998 > 91 144 F 0.66666666666667 0.60015195828243 0.61233280626208 18.998 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2467142 0.0000000 0.0000000 0.0000000 2.8091120 0.0000000 0.0000000 0.0000000 2.8587787 -------------------------- Born effective charges -------------------------- 1 Cs 1.3238718 0.0000000 0.0000000 0.0000000 1.3246675 0.0000000 0.0000000 0.0000000 1.6387016 2 Cs 1.3238718 0.0000000 0.0000000 0.0000000 1.3246675 0.0000000 0.0000000 0.0000000 1.6387016 3 Au 0.5994562 0.0000000 0.0000000 0.0000000 2.9693626 0.0000000 0.0000000 0.0000000 2.3880050 4 Au 1.0653926 0.0000000 0.0000000 0.0000000 2.5382083 0.0000000 0.0000000 0.0000000 2.6746477 5 F -0.5047734 0.0000000 0.0000000 0.0000000 -1.6807969 0.0000000 0.0000000 0.0000000 -0.5042874 6 F -0.5185981 0.0000000 0.0000000 0.0000000 -0.4979428 0.0000000 0.0000000 0.0000000 -1.4778777 7 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 -0.5802178 0.0000000 -0.5669351 -1.0939314 8 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 0.5802178 0.0000000 0.5669351 -1.0939314 9 F -0.5047734 0.0000000 0.0000000 0.0000000 -1.6807969 0.0000000 0.0000000 0.0000000 -0.5042874 10 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 0.5802178 0.0000000 0.5669351 -1.0939314 11 F -0.5185981 0.0000000 0.0000000 0.0000000 -0.4979428 0.0000000 0.0000000 0.0000000 -1.4778777 12 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 -0.5802178 0.0000000 -0.5669351 -1.0939314 ---------------------------------------------------------------------------- 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[ 31, 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[ 55, 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[ 61, 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:36:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:36:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Immm (71) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.715582885000000 3.335674540000000 6.239116859999999 b 2.715582885000000 -3.335674540000000 6.239116859999999 c 2.715582885000000 3.335674540000000 -6.239116859999999 Atomic positions (fractional): 1 Cs 0.71682620725640 0.21682620725640 0.50000000000000 132.905 2 Cs 0.28317379274360 0.78317379274360 0.50000000000000 132.905 3 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 4 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 5 F 0.71028490626252 0.00000000000000 0.71028490626252 18.998 6 F 0.84468836448807 0.84468836448807 0.00000000000000 18.998 7 F 0.18736327717306 0.38766719373792 0.79969608343515 18.998 8 F 0.41202888969723 0.61233280626208 0.79969608343515 18.998 9 F 0.28971509373748 0.00000000000000 0.28971509373748 18.998 10 F 0.58797111030277 0.38766719373792 0.20030391656485 18.998 11 F 0.15531163551193 0.15531163551193 0.00000000000000 18.998 12 F 0.81263672282694 0.61233280626208 0.20030391656485 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.293497309999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.342698159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.478233719999999 Atomic positions (fractional): 1 Cs 0.00000000000000 0.25000000000000 0.21682620725640 132.905 > 1 2 Cs 0.33333333333333 0.25000000000000 0.21682620725640 132.905 > 1 3 Cs 0.66666666666667 0.25000000000000 0.21682620725640 132.905 > 1 4 Cs 0.00000000000000 0.75000000000000 0.21682620725640 132.905 > 1 5 Cs 0.33333333333333 0.75000000000000 0.21682620725640 132.905 > 1 6 Cs 0.66666666666667 0.75000000000000 0.21682620725640 132.905 > 1 7 Cs 0.16666666666667 0.00000000000000 0.28317379274360 132.905 > 7 8 Cs 0.50000000000000 0.00000000000000 0.28317379274360 132.905 > 7 9 Cs 0.83333333333333 0.00000000000000 0.28317379274360 132.905 > 7 10 Cs 0.16666666666667 0.50000000000000 0.28317379274360 132.905 > 7 11 Cs 0.50000000000000 0.50000000000000 0.28317379274360 132.905 > 7 12 Cs 0.83333333333333 0.50000000000000 0.28317379274360 132.905 > 7 13 Cs 0.16666666666667 0.00000000000000 0.71682620725640 132.905 > 1 14 Cs 0.50000000000000 0.00000000000000 0.71682620725640 132.905 > 1 15 Cs 0.83333333333333 0.00000000000000 0.71682620725640 132.905 > 1 16 Cs 0.16666666666667 0.50000000000000 0.71682620725640 132.905 > 1 17 Cs 0.50000000000000 0.50000000000000 0.71682620725640 132.905 > 1 18 Cs 0.83333333333333 0.50000000000000 0.71682620725640 132.905 > 1 19 Cs 0.00000000000000 0.25000000000000 0.78317379274360 132.905 > 7 20 Cs 0.33333333333333 0.25000000000000 0.78317379274360 132.905 > 7 21 Cs 0.66666666666667 0.25000000000000 0.78317379274360 132.905 > 7 22 Cs 0.00000000000000 0.75000000000000 0.78317379274360 132.905 > 7 23 Cs 0.33333333333333 0.75000000000000 0.78317379274360 132.905 > 7 24 Cs 0.66666666666667 0.75000000000000 0.78317379274360 132.905 > 7 25 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 25 26 Au 0.33333333333333 0.00000000000000 0.00000000000000 196.967 > 25 27 Au 0.66666666666667 0.00000000000000 0.00000000000000 196.967 > 25 28 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 25 29 Au 0.33333333333333 0.50000000000000 0.00000000000000 196.967 > 25 30 Au 0.66666666666667 0.50000000000000 0.00000000000000 196.967 > 25 31 Au 0.16666666666667 0.25000000000000 0.00000000000000 196.967 > 31 32 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 31 33 Au 0.83333333333333 0.25000000000000 0.00000000000000 196.967 > 31 34 Au 0.16666666666667 0.75000000000000 0.00000000000000 196.967 > 31 35 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 31 36 Au 0.83333333333333 0.75000000000000 0.00000000000000 196.967 > 31 37 Au 0.16666666666667 0.25000000000000 0.50000000000000 196.967 > 25 38 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 25 39 Au 0.83333333333333 0.25000000000000 0.50000000000000 196.967 > 25 40 Au 0.16666666666667 0.75000000000000 0.50000000000000 196.967 > 25 41 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 25 42 Au 0.83333333333333 0.75000000000000 0.50000000000000 196.967 > 25 43 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 31 44 Au 0.33333333333333 0.00000000000000 0.50000000000000 196.967 > 31 45 Au 0.66666666666667 0.00000000000000 0.50000000000000 196.967 > 31 46 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 31 47 Au 0.33333333333333 0.50000000000000 0.50000000000000 196.967 > 31 48 Au 0.66666666666667 0.50000000000000 0.50000000000000 196.967 > 31 49 F 0.00000000000000 0.35514245313126 0.00000000000000 18.998 > 49 50 F 0.33333333333333 0.35514245313126 0.00000000000000 18.998 > 49 51 F 0.66666666666667 0.35514245313126 0.00000000000000 18.998 > 49 52 F 0.00000000000000 0.85514245313126 0.00000000000000 18.998 > 49 53 F 0.33333333333333 0.85514245313126 0.00000000000000 18.998 > 49 54 F 0.66666666666667 0.85514245313126 0.00000000000000 18.998 > 49 55 F 0.16666666666667 0.25000000000000 0.34468836448807 18.998 > 55 56 F 0.50000000000000 0.25000000000000 0.34468836448807 18.998 > 55 57 F 0.83333333333333 0.25000000000000 0.34468836448807 18.998 > 55 58 F 0.16666666666667 0.75000000000000 0.34468836448807 18.998 > 55 59 F 0.50000000000000 0.75000000000000 0.34468836448807 18.998 > 55 60 F 0.83333333333333 0.75000000000000 0.34468836448807 18.998 > 55 61 F 0.00000000000000 0.39984804171757 0.38766719373792 18.998 > 61 62 F 0.33333333333333 0.39984804171757 0.38766719373792 18.998 > 61 63 F 0.66666666666667 0.39984804171757 0.38766719373792 18.998 > 61 64 F 0.00000000000000 0.89984804171757 0.38766719373792 18.998 > 61 65 F 0.33333333333333 0.89984804171757 0.38766719373792 18.998 > 61 66 F 0.66666666666667 0.89984804171757 0.38766719373792 18.998 > 61 67 F 0.16666666666667 0.14984804171757 0.11233280626208 18.998 > 67 68 F 0.50000000000000 0.14984804171757 0.11233280626208 18.998 > 67 69 F 0.83333333333333 0.14984804171757 0.11233280626208 18.998 > 67 70 F 0.16666666666667 0.64984804171757 0.11233280626208 18.998 > 67 71 F 0.50000000000000 0.64984804171757 0.11233280626208 18.998 > 67 72 F 0.83333333333333 0.64984804171757 0.11233280626208 18.998 > 67 73 F 0.00000000000000 0.14485754686874 0.00000000000000 18.998 > 73 74 F 0.33333333333333 0.14485754686874 0.00000000000000 18.998 > 73 75 F 0.66666666666667 0.14485754686874 0.00000000000000 18.998 > 73 76 F 0.00000000000000 0.64485754686874 0.00000000000000 18.998 > 73 77 F 0.33333333333333 0.64485754686874 0.00000000000000 18.998 > 73 78 F 0.66666666666667 0.64485754686874 0.00000000000000 18.998 > 73 79 F 0.00000000000000 0.10015195828243 0.38766719373792 18.998 > 79 80 F 0.33333333333333 0.10015195828243 0.38766719373792 18.998 > 79 81 F 0.66666666666667 0.10015195828243 0.38766719373792 18.998 > 79 82 F 0.00000000000000 0.60015195828243 0.38766719373792 18.998 > 79 83 F 0.33333333333333 0.60015195828243 0.38766719373792 18.998 > 79 84 F 0.66666666666667 0.60015195828243 0.38766719373792 18.998 > 79 85 F 0.00000000000000 0.00000000000000 0.15531163551193 18.998 > 85 86 F 0.33333333333333 0.00000000000000 0.15531163551193 18.998 > 85 87 F 0.66666666666667 0.00000000000000 0.15531163551193 18.998 > 85 88 F 0.00000000000000 0.50000000000000 0.15531163551193 18.998 > 85 89 F 0.33333333333333 0.50000000000000 0.15531163551193 18.998 > 85 90 F 0.66666666666667 0.50000000000000 0.15531163551193 18.998 > 85 91 F 0.16666666666667 0.35015195828243 0.11233280626208 18.998 > 91 92 F 0.50000000000000 0.35015195828243 0.11233280626208 18.998 > 91 93 F 0.83333333333333 0.35015195828243 0.11233280626208 18.998 > 91 94 F 0.16666666666667 0.85015195828243 0.11233280626208 18.998 > 91 95 F 0.50000000000000 0.85015195828243 0.11233280626208 18.998 > 91 96 F 0.83333333333333 0.85015195828243 0.11233280626208 18.998 > 91 97 F 0.16666666666667 0.10514245313126 0.50000000000000 18.998 > 49 98 F 0.50000000000000 0.10514245313126 0.50000000000000 18.998 > 49 99 F 0.83333333333333 0.10514245313126 0.50000000000000 18.998 > 49 100 F 0.16666666666667 0.60514245313126 0.50000000000000 18.998 > 49 101 F 0.50000000000000 0.60514245313126 0.50000000000000 18.998 > 49 102 F 0.83333333333333 0.60514245313126 0.50000000000000 18.998 > 49 103 F 0.00000000000000 0.00000000000000 0.84468836448807 18.998 > 55 104 F 0.33333333333333 0.00000000000000 0.84468836448807 18.998 > 55 105 F 0.66666666666667 0.00000000000000 0.84468836448807 18.998 > 55 106 F 0.00000000000000 0.50000000000000 0.84468836448807 18.998 > 55 107 F 0.33333333333333 0.50000000000000 0.84468836448807 18.998 > 55 108 F 0.66666666666667 0.50000000000000 0.84468836448807 18.998 > 55 109 F 0.16666666666667 0.14984804171757 0.88766719373792 18.998 > 61 110 F 0.50000000000000 0.14984804171757 0.88766719373792 18.998 > 61 111 F 0.83333333333333 0.14984804171757 0.88766719373792 18.998 > 61 112 F 0.16666666666667 0.64984804171757 0.88766719373792 18.998 > 61 113 F 0.50000000000000 0.64984804171757 0.88766719373792 18.998 > 61 114 F 0.83333333333333 0.64984804171757 0.88766719373792 18.998 > 61 115 F 0.00000000000000 0.39984804171757 0.61233280626208 18.998 > 67 116 F 0.33333333333333 0.39984804171757 0.61233280626208 18.998 > 67 117 F 0.66666666666667 0.39984804171757 0.61233280626208 18.998 > 67 118 F 0.00000000000000 0.89984804171757 0.61233280626208 18.998 > 67 119 F 0.33333333333333 0.89984804171757 0.61233280626208 18.998 > 67 120 F 0.66666666666667 0.89984804171757 0.61233280626208 18.998 > 67 121 F 0.16666666666667 0.39485754686874 0.50000000000000 18.998 > 73 122 F 0.50000000000000 0.39485754686874 0.50000000000000 18.998 > 73 123 F 0.83333333333333 0.39485754686874 0.50000000000000 18.998 > 73 124 F 0.16666666666667 0.89485754686874 0.50000000000000 18.998 > 73 125 F 0.50000000000000 0.89485754686874 0.50000000000000 18.998 > 73 126 F 0.83333333333333 0.89485754686874 0.50000000000000 18.998 > 73 127 F 0.16666666666667 0.35015195828243 0.88766719373792 18.998 > 79 128 F 0.50000000000000 0.35015195828243 0.88766719373792 18.998 > 79 129 F 0.83333333333333 0.35015195828243 0.88766719373792 18.998 > 79 130 F 0.16666666666667 0.85015195828243 0.88766719373792 18.998 > 79 131 F 0.50000000000000 0.85015195828243 0.88766719373792 18.998 > 79 132 F 0.83333333333333 0.85015195828243 0.88766719373792 18.998 > 79 133 F 0.16666666666667 0.25000000000000 0.65531163551193 18.998 > 85 134 F 0.50000000000000 0.25000000000000 0.65531163551193 18.998 > 85 135 F 0.83333333333333 0.25000000000000 0.65531163551193 18.998 > 85 136 F 0.16666666666667 0.75000000000000 0.65531163551193 18.998 > 85 137 F 0.50000000000000 0.75000000000000 0.65531163551193 18.998 > 85 138 F 0.83333333333333 0.75000000000000 0.65531163551193 18.998 > 85 139 F 0.00000000000000 0.10015195828243 0.61233280626208 18.998 > 91 140 F 0.33333333333333 0.10015195828243 0.61233280626208 18.998 > 91 141 F 0.66666666666667 0.10015195828243 0.61233280626208 18.998 > 91 142 F 0.00000000000000 0.60015195828243 0.61233280626208 18.998 > 91 143 F 0.33333333333333 0.60015195828243 0.61233280626208 18.998 > 91 144 F 0.66666666666667 0.60015195828243 0.61233280626208 18.998 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2467142 0.0000000 0.0000000 0.0000000 2.8091120 0.0000000 0.0000000 0.0000000 2.8587787 -------------------------- Born effective charges -------------------------- 1 Cs 1.3238718 0.0000000 0.0000000 0.0000000 1.3246675 0.0000000 0.0000000 0.0000000 1.6387016 2 Cs 1.3238718 0.0000000 0.0000000 0.0000000 1.3246675 0.0000000 0.0000000 0.0000000 1.6387016 3 Au 0.5994562 0.0000000 0.0000000 0.0000000 2.9693626 0.0000000 0.0000000 0.0000000 2.3880050 4 Au 1.0653926 0.0000000 0.0000000 0.0000000 2.5382083 0.0000000 0.0000000 0.0000000 2.6746477 5 F -0.5047734 0.0000000 0.0000000 0.0000000 -1.6807969 0.0000000 0.0000000 0.0000000 -0.5042874 6 F -0.5185981 0.0000000 0.0000000 0.0000000 -0.4979428 0.0000000 0.0000000 0.0000000 -1.4778777 7 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 -0.5802178 0.0000000 -0.5669351 -1.0939314 8 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 0.5802178 0.0000000 0.5669351 -1.0939314 9 F -0.5047734 0.0000000 0.0000000 0.0000000 -1.6807969 0.0000000 0.0000000 0.0000000 -0.5042874 10 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 0.5802178 0.0000000 0.5669351 -1.0939314 11 F -0.5185981 0.0000000 0.0000000 0.0000000 -0.4979428 0.0000000 0.0000000 0.0000000 -1.4778777 12 F -0.5664624 0.0000000 0.0000000 0.0000000 -0.9498566 -0.5802178 0.0000000 -0.5669351 -1.0939314 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 1 504 ] Grid generation matrix: [ 0 9 9 ] [ 7 0 7 ] [ 4 4 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: 0.68, Number of G-points: 299, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 5.857 ( 0.000 0.000 0.000) 0.000 6.036 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 6.525 ( 0.000 0.000 0.000) 0.000 6.809 ( 0.000 0.000 0.000) 0.000 7.172 ( 0.000 0.000 0.000) 0.000 7.410 ( 0.000 0.000 0.000) 0.000 7.460 ( 0.000 0.000 0.000) 0.000 7.791 ( 0.000 0.000 0.000) 0.000 16.351 ( 0.000 0.000 0.000) 0.000 16.395 ( 0.000 0.000 0.000) 0.000 17.026 ( 0.000 0.000 0.000) 0.000 17.193 ( 0.000 0.000 0.000) 0.000 17.360 ( 0.000 0.000 0.000) 0.000 17.498 ( 0.000 0.000 0.000) 0.000 17.628 ( 0.000 0.000 0.000) 0.000 17.665 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.14 0.11 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 4.544 9.463 4.170) 11.295 0.441 ( 10.837 4.031 5.935) 12.997 0.760 ( 5.399 8.492 18.576) 21.127 1.108 ( 9.258 -1.017 -1.540) 9.440 1.182 ( 2.538 2.725 -0.810) 3.811 1.243 ( 0.965 1.371 4.947) 5.224 1.466 ( 3.909 -2.791 -4.551) 6.616 1.487 ( 0.863 -0.193 0.229) 0.914 1.668 ( -0.635 -5.891 0.206) 5.929 1.848 ( -1.789 7.268 -2.447) 7.875 1.894 ( 2.526 9.093 -12.400) 15.583 1.972 ( 1.901 6.633 -2.548) 7.355 2.119 ( 2.410 3.198 -0.307) 4.016 2.523 ( -2.843 -6.232 2.195) 7.193 2.584 ( -0.332 1.977 0.276) 2.024 2.789 ( -2.968 -5.860 6.612) 9.320 3.246 ( 0.968 -2.585 0.079) 2.761 3.926 ( -2.736 -7.142 -0.923) 7.704 5.827 ( -3.117 0.924 0.128) 3.253 6.018 ( -2.612 0.525 0.394) 2.693 6.144 ( 3.068 -0.023 0.184) 3.074 6.383 ( 2.452 2.361 0.260) 3.414 6.684 ( 8.138 -3.143 -3.518) 9.407 6.875 ( 2.810 1.683 -1.980) 3.828 7.202 ( 0.304 1.896 -1.398) 2.375 7.363 ( -1.038 -2.843 -0.161) 3.031 7.473 ( -0.665 -1.207 0.698) 1.545 7.803 ( 0.124 -2.470 0.947) 2.648 16.347 ( 0.051 -0.568 -2.115) 2.190 16.370 ( -0.119 -0.461 1.063) 1.165 17.005 ( -0.536 -0.396 -0.565) 0.874 17.100 ( -0.548 -4.279 -0.871) 4.401 17.527 ( -0.260 1.933 0.519) 2.018 17.623 ( -0.234 5.740 -3.007) 6.484 17.684 ( -0.986 6.906 0.980) 7.045 18.289 ( -21.098 4.035 10.413) 23.871 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.28 0.22 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 3.743 5.324 5.327) 8.410 0.842 ( 8.863 4.069 5.221) 11.063 1.185 ( 1.994 0.932 0.583) 2.277 1.221 ( 2.004 -0.993 1.017) 2.457 1.229 ( 6.163 0.072 5.037) 7.960 1.360 ( -0.524 -0.644 -3.452) 3.551 1.501 ( 1.156 4.130 3.322) 5.425 1.545 ( -1.355 -1.571 1.696) 2.679 1.578 ( -0.343 -1.939 2.275) 3.009 1.833 ( 3.237 2.659 -8.496) 9.473 1.936 ( 1.686 3.574 -3.854) 5.520 2.086 ( 0.727 0.765 -2.638) 2.841 2.285 ( 6.586 11.923 -0.968) 13.655 2.368 ( -3.142 -5.968 3.476) 7.588 2.597 ( -1.359 2.206 -0.426) 2.626 2.849 ( 3.641 1.561 1.786) 4.345 3.185 ( 0.664 -2.633 -1.418) 3.064 3.686 ( -1.614 -6.994 -0.937) 7.238 5.799 ( -2.804 2.112 0.014) 3.510 5.990 ( -2.183 0.017 0.968) 2.388 6.187 ( 0.737 -0.010 0.097) 0.744 6.484 ( 1.737 2.042 0.229) 2.691 6.722 ( 1.878 1.434 -1.422) 2.758 6.911 ( 0.168 -0.429 -0.175) 0.493 7.226 ( 0.623 1.127 -0.675) 1.454 7.283 ( 0.225 -2.449 0.397) 2.492 7.437 ( -0.970 -0.656 -0.395) 1.236 7.773 ( 0.687 -1.887 0.104) 2.011 16.294 ( 0.552 -1.311 -0.618) 1.551 16.392 ( -0.123 0.641 0.529) 0.841 16.982 ( 0.150 -0.656 -0.490) 0.832 17.009 ( 0.346 -2.225 -0.132) 2.256 17.510 ( -0.142 1.831 -4.524) 4.883 17.683 ( -0.921 2.227 1.608) 2.897 17.864 ( -3.658 5.448 4.748) 8.100 18.102 ( -9.921 -0.303 0.204) 9.928 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.42 0.33 0.01) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 2.601 0.688 4.051) 4.863 1.141 ( 2.761 0.508 1.044) 2.995 1.205 ( 4.042 -3.983 0.643) 5.711 1.222 ( 0.717 0.712 -1.967) 2.211 1.307 ( -1.451 -0.228 1.863) 2.373 1.381 ( 2.974 -0.129 -0.045) 2.977 1.428 ( 1.260 -2.215 -1.813) 3.127 1.489 ( 1.026 -2.280 -1.437) 2.884 1.607 ( -3.745 5.074 -0.063) 6.307 1.743 ( -1.079 -1.909 -6.424) 6.789 1.998 ( 1.650 1.345 1.600) 2.663 2.161 ( 1.459 4.647 1.822) 5.200 2.288 ( -0.258 -2.382 0.928) 2.569 2.575 ( -0.448 0.329 0.148) 0.576 2.665 ( 4.878 4.334 -0.122) 6.526 2.925 ( 0.742 -0.552 -1.257) 1.560 3.196 ( 3.207 0.616 1.485) 3.587 3.603 ( 2.750 -0.118 -0.345) 2.775 5.796 ( -1.595 1.338 -0.032) 2.082 5.972 ( -0.709 0.090 0.222) 0.748 6.177 ( -1.137 -0.774 0.362) 1.423 6.541 ( 0.531 0.397 0.789) 1.030 6.745 ( -0.593 2.134 -1.797) 2.852 6.851 ( -1.039 -2.935 0.362) 3.135 7.249 ( 1.408 -0.083 -0.005) 1.411 7.297 ( 0.850 0.476 0.494) 1.092 7.400 ( -0.915 -0.056 -0.397) 0.999 7.759 ( 0.670 -0.753 0.044) 1.010 16.294 ( 0.255 -0.162 0.856) 0.908 16.408 ( 0.095 0.310 0.026) 0.326 16.965 ( 0.457 -0.308 -0.117) 0.563 17.011 ( 1.076 -0.192 0.249) 1.121 17.446 ( -0.250 1.350 -4.242) 4.458 17.721 ( -1.632 0.028 1.936) 2.532 17.810 ( -4.341 -3.679 -0.141) 5.692 18.027 ( -5.771 4.230 1.520) 7.315 ======================= Grid point 5 (5/100) ======================= q-point: (-0.44 0.44 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.820 -1.156 -0.000) 1.417 1.083 ( 2.520 -1.242 -0.000) 2.809 1.168 ( 2.001 -4.294 -0.000) 4.737 1.331 ( 2.110 -0.116 0.000) 2.113 1.347 ( 0.323 3.560 0.000) 3.575 1.381 ( 1.706 -6.810 -0.000) 7.020 1.410 ( -1.204 1.414 0.000) 1.857 1.445 ( -0.562 -0.396 -0.000) 0.687 1.603 ( 4.892 -3.566 -0.000) 6.054 1.720 ( -6.180 11.626 0.000) 13.167 2.032 ( -1.844 1.134 0.000) 2.165 2.245 ( 0.294 -2.257 -0.000) 2.276 2.288 ( 0.757 -1.076 -0.000) 1.316 2.537 ( -0.505 0.581 0.000) 0.770 2.743 ( 2.477 -2.622 -0.000) 3.607 2.891 ( 0.713 -1.517 -0.000) 1.677 3.287 ( 1.023 0.582 0.000) 1.177 3.654 ( 0.560 -2.418 -0.000) 2.482 5.772 ( -0.645 -1.524 -0.000) 1.655 5.955 ( 0.076 -1.885 -0.000) 1.887 6.162 ( -0.487 1.970 0.000) 2.030 6.566 ( 0.543 -0.436 -0.000) 0.696 6.731 ( -1.500 1.784 0.000) 2.331 6.828 ( 0.250 1.482 0.000) 1.503 7.270 ( 0.334 0.153 0.000) 0.368 7.317 ( 0.280 -0.495 -0.000) 0.568 7.385 ( -0.401 0.220 0.000) 0.458 7.769 ( 0.287 0.603 0.000) 0.668 16.311 ( -0.227 0.715 0.000) 0.750 16.407 ( 0.205 -0.731 -0.000) 0.759 16.975 ( 0.073 0.610 0.000) 0.614 17.031 ( 0.545 -0.012 0.000) 0.545 17.411 ( -0.547 0.437 0.000) 0.700 17.708 ( -1.127 -0.988 -0.000) 1.499 17.711 ( 0.575 0.279 0.000) 0.639 17.966 ( -2.776 -3.250 -0.000) 4.274 ======================= Grid point 6 (6/100) ======================= q-point: (-0.30 -0.45 0.01) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.207 -3.459 -4.092) 5.362 1.080 ( 1.978 -4.798 -1.994) 5.560 1.179 ( -0.286 -0.357 1.911) 1.965 1.287 ( -2.384 -1.609 0.048) 2.877 1.336 ( 3.340 -2.492 0.611) 4.212 1.418 ( -0.332 0.466 2.660) 2.721 1.436 ( -1.122 5.181 1.114) 5.417 1.468 ( -0.176 0.419 2.566) 2.606 1.640 ( 0.983 2.114 -1.772) 2.929 1.842 ( -2.486 5.984 -1.129) 6.578 2.042 ( -2.137 2.159 3.665) 4.760 2.057 ( -1.379 -6.907 -4.384) 8.296 2.299 ( 0.903 -0.034 1.619) 1.854 2.562 ( 0.238 -0.414 -0.263) 0.545 2.652 ( -4.807 -6.208 -0.667) 7.880 2.918 ( 1.409 -0.665 2.915) 3.305 3.244 ( -2.242 -0.096 -2.743) 3.544 3.530 ( 2.360 -6.855 0.193) 7.253 5.712 ( 0.825 -3.669 -0.008) 3.761 5.917 ( 1.214 -2.013 -0.222) 2.361 6.222 ( -0.169 2.975 -0.151) 2.984 6.549 ( -0.530 -0.060 -0.548) 0.765 6.765 ( -1.969 1.969 1.802) 3.317 6.895 ( 0.545 3.392 -0.512) 3.473 7.252 ( -0.816 -1.907 0.319) 2.099 7.306 ( 0.145 0.735 -0.989) 1.240 7.391 ( 0.311 0.355 0.254) 0.536 7.794 ( -0.187 1.480 0.108) 1.496 16.321 ( -0.264 1.642 -0.808) 1.849 16.389 ( 0.135 -1.223 0.126) 1.237 16.995 ( -0.463 1.577 0.106) 1.647 17.031 ( -0.154 0.347 -0.365) 0.527 17.444 ( -1.118 0.147 3.952) 4.109 17.660 ( -0.140 -3.343 0.761) 3.431 17.785 ( 3.137 -3.228 -3.035) 5.429 17.830 ( 3.846 -0.851 -0.947) 4.051 ======================= Grid point 7 (7/100) ======================= q-point: (-0.15 -0.35 0.01) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -4.834 -4.744 -7.094) 9.809 0.960 ( -8.282 -1.629 -5.486) 10.067 1.018 ( 3.058 -5.107 3.099) 6.711 1.290 ( -3.552 -0.225 -3.956) 5.322 1.395 ( 0.402 -1.130 0.632) 1.356 1.450 ( -1.663 1.919 0.250) 2.551 1.470 ( 2.767 0.214 0.804) 2.889 1.527 ( -5.692 5.276 -0.797) 7.802 1.673 ( 1.112 6.291 -3.313) 7.196 1.800 ( -2.664 -6.400 6.182) 9.289 1.909 ( 0.693 -3.464 2.123) 4.121 2.131 ( -7.377 0.116 1.422) 7.514 2.225 ( -10.796 -9.013 0.701) 14.082 2.398 ( 4.313 3.779 -1.207) 5.860 2.534 ( 0.713 -1.815 1.288) 2.337 2.904 ( -2.868 0.109 -4.215) 5.100 3.221 ( 0.800 0.989 2.789) 3.065 3.601 ( 11.001 -1.758 0.669) 11.161 5.678 ( 3.056 -2.724 -0.006) 4.094 5.917 ( 2.525 -0.998 -0.527) 2.766 6.247 ( -1.707 1.664 -0.485) 2.433 6.508 ( -2.427 -0.499 -0.184) 2.485 6.804 ( -2.200 2.811 1.551) 3.892 6.944 ( -2.484 1.047 2.937) 3.987 7.199 ( -0.535 -2.141 0.704) 2.317 7.317 ( 1.021 1.388 -1.075) 2.031 7.427 ( 1.300 0.494 0.445) 1.460 7.823 ( -0.387 1.463 0.020) 1.514 16.339 ( -0.370 1.239 0.069) 1.295 16.375 ( 0.283 -0.052 -0.379) 0.476 17.002 ( -0.898 0.276 0.168) 0.954 17.075 ( 0.607 3.989 -0.228) 4.042 17.506 ( -1.187 0.192 3.560) 3.758 17.557 ( 0.584 -9.429 0.799) 9.480 17.643 ( 1.381 -4.857 -0.574) 5.082 17.952 ( 8.824 2.810 -8.490) 12.564 ======================= Grid point 8 (8/100) ======================= q-point: (-0.01 -0.24 0.01) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( -7.239 -0.000 -4.849) 8.713 0.620 ( -9.463 -0.000 -8.461) 12.693 0.882 ( -12.913 -0.000 -12.969) 18.301 1.096 ( 0.653 0.000 4.454) 4.502 1.235 ( -1.596 -0.000 -5.372) 5.604 1.491 ( -0.217 0.000 -0.017) 0.217 1.564 ( -17.506 0.000 1.614) 17.580 1.647 ( 4.807 -0.000 2.445) 5.394 1.669 ( -6.646 0.000 3.511) 7.517 1.761 ( 2.497 -0.000 -3.671) 4.440 1.809 ( -3.745 0.000 14.135) 14.623 1.897 ( -1.329 0.000 2.463) 2.798 2.138 ( -2.953 0.000 1.028) 3.127 2.533 ( 3.218 -0.000 -1.704) 3.641 2.560 ( 1.100 0.000 1.461) 1.828 2.756 ( 2.918 -0.000 -10.340) 10.743 3.291 ( -0.708 0.000 1.088) 1.298 3.830 ( 10.402 -0.000 0.181) 10.404 5.728 ( 4.482 -0.000 -0.058) 4.482 5.953 ( 2.822 -0.000 -0.180) 2.828 6.212 ( -2.320 0.000 -0.396) 2.353 6.431 ( -3.722 0.000 -0.170) 3.725 6.827 ( -0.654 0.000 -0.213) 0.687 7.030 ( -6.856 0.000 14.386) 15.936 7.172 ( -0.026 0.000 0.043) 0.050 7.360 ( 1.848 -0.000 0.255) 1.865 7.466 ( 1.469 -0.000 -0.433) 1.531 7.831 ( 0.182 -0.000 -1.104) 1.119 16.349 ( 0.028 0.000 0.100) 0.103 16.385 ( 0.173 0.000 0.202) 0.266 17.005 ( -0.357 0.000 1.253) 1.303 17.166 ( 1.354 -0.000 -0.457) 1.429 17.382 ( -0.757 0.000 -0.353) 0.836 17.552 ( -0.118 0.000 0.955) 0.962 17.610 ( 0.709 -0.000 0.160) 0.726 17.891 ( 9.612 -0.000 -19.454) 21.699 ======================= Grid point 9 (9/100) ======================= q-point: ( 0.13 -0.13 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -8.482 7.594 0.000) 11.385 0.346 ( -9.182 7.439 0.000) 11.817 0.562 ( -9.799 16.105 0.000) 18.852 1.125 ( -9.756 -1.060 -0.000) 9.814 1.144 ( -1.110 2.934 0.000) 3.137 1.230 ( -2.334 -0.807 -0.000) 2.469 1.481 ( 0.107 -1.638 -0.000) 1.641 1.518 ( -3.825 -4.682 -0.000) 6.045 1.661 ( 0.869 -6.106 -0.000) 6.168 1.862 ( 1.840 9.210 0.000) 9.392 2.005 ( -0.227 6.290 0.000) 6.294 2.082 ( -0.370 2.825 0.000) 2.849 2.199 ( -1.950 0.699 0.000) 2.071 2.418 ( 1.792 -7.260 -0.000) 7.478 2.580 ( 0.384 2.197 0.000) 2.230 2.668 ( -0.306 3.736 0.000) 3.749 3.244 ( -1.327 -2.421 -0.000) 2.761 3.938 ( 2.568 -7.186 -0.000) 7.631 5.826 ( 3.101 0.924 0.000) 3.236 6.016 ( 2.723 -0.007 0.000) 2.723 6.142 ( -3.016 0.065 -0.000) 3.017 6.380 ( -2.676 2.283 0.000) 3.518 6.728 ( -7.637 -6.594 -0.000) 10.090 6.918 ( -5.963 -3.887 -0.000) 7.118 7.234 ( -0.626 0.684 0.000) 0.927 7.367 ( 0.892 -3.049 -0.000) 3.176 7.451 ( 0.535 -0.320 -0.000) 0.623 7.782 ( -0.406 -1.157 -0.000) 1.226 16.354 ( -0.045 0.322 0.000) 0.325 16.386 ( 0.509 -0.376 -0.000) 0.633 17.014 ( 0.414 -0.490 -0.000) 0.642 17.118 ( 1.116 -4.214 -0.000) 4.360 17.495 ( 0.568 0.013 0.000) 0.568 17.667 ( -0.399 -0.048 -0.000) 0.402 17.674 ( 0.890 5.766 0.000) 5.835 18.127 ( 26.958 26.118 0.000) 37.535 ======================= Grid point 10 (10/100) ======================= q-point: ( 0.27 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 0.000 6.362 5.869) 8.656 0.526 ( 0.000 8.890 3.498) 9.553 0.949 ( -0.000 -1.516 -2.974) 3.339 0.978 ( 0.000 12.811 8.199) 15.210 1.219 ( 0.000 -0.145 2.054) 2.059 1.324 ( 0.000 6.822 8.520) 10.915 1.444 ( -0.000 0.583 -1.137) 1.277 1.465 ( -0.000 -0.067 -0.308) 0.315 1.559 ( -0.000 -4.011 -0.056) 4.012 1.959 ( -0.000 0.047 -9.420) 9.420 2.049 ( -0.000 5.832 -5.259) 7.853 2.137 ( -0.000 0.233 -2.282) 2.294 2.140 ( 0.000 12.593 0.243) 12.595 2.359 ( 0.000 -9.999 6.240) 11.786 2.670 ( 0.000 4.629 0.174) 4.632 2.727 ( 0.000 -0.149 0.314) 0.348 3.157 ( -0.000 -4.272 0.279) 4.281 3.691 ( -0.000 -13.263 -0.079) 13.263 5.871 ( 0.000 0.408 0.094) 0.419 6.025 ( -0.000 -1.535 0.311) 1.566 6.175 ( 0.000 3.418 -0.060) 3.418 6.433 ( 0.000 3.627 0.605) 3.677 6.669 ( 0.000 6.668 0.286) 6.674 6.890 ( 0.000 1.585 0.016) 1.585 7.234 ( -0.000 1.371 -0.953) 1.669 7.280 ( -0.000 -5.546 -0.193) 5.549 7.457 ( 0.000 -0.817 0.520) 0.968 7.750 ( -0.000 -1.971 0.348) 2.001 16.330 ( -0.000 -0.925 -3.410) 3.534 16.377 ( 0.000 0.623 0.839) 1.045 16.994 ( -0.000 -1.068 -0.606) 1.228 17.025 ( -0.000 -3.173 -0.951) 3.313 17.562 ( 0.000 0.805 3.372) 3.467 17.666 ( -0.000 1.068 -0.724) 1.290 17.850 ( 0.000 5.499 3.807) 6.688 18.493 ( -0.000 -2.911 -5.462) 6.189 ======================= Grid point 11 (11/100) ======================= q-point: ( 0.41 0.09 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 3.189 2.318 2.804) 4.838 0.749 ( 8.619 3.089 4.180) 10.065 0.912 ( 7.264 -2.847 -2.998) 8.358 1.196 ( -0.092 -0.970 2.575) 2.753 1.373 ( -2.525 4.750 6.139) 8.163 1.400 ( -1.999 1.345 -4.706) 5.287 1.489 ( 0.573 -0.697 0.508) 1.035 1.516 ( 0.724 -1.488 1.804) 2.448 1.581 ( 1.487 0.604 -0.341) 1.641 1.830 ( 2.256 2.444 -1.227) 3.545 1.975 ( -1.500 -2.528 -4.956) 5.763 2.097 ( 1.310 4.182 -2.254) 4.928 2.284 ( -1.315 -5.097 3.420) 6.277 2.415 ( 3.240 7.429 -0.299) 8.110 2.682 ( -2.547 1.545 -0.206) 2.986 2.822 ( 3.401 2.027 0.275) 3.969 3.095 ( 1.752 -2.543 -0.158) 3.092 3.470 ( 2.745 -7.202 -0.115) 7.708 5.866 ( -1.223 0.364 0.030) 1.277 5.998 ( -0.648 -0.784 0.356) 1.078 6.215 ( -0.687 0.946 -0.013) 1.169 6.509 ( 0.686 1.506 0.067) 1.657 6.809 ( -1.135 5.500 -0.005) 5.616 6.903 ( -1.391 -1.467 0.097) 2.024 7.172 ( 1.750 -3.162 -0.103) 3.616 7.254 ( 0.744 0.565 -0.119) 0.942 7.441 ( -0.483 -0.284 -0.136) 0.576 7.727 ( 0.559 -0.872 0.084) 1.039 16.271 ( 0.269 -0.229 -0.572) 0.673 16.401 ( 0.068 0.157 0.354) 0.393 16.964 ( -0.109 -0.775 -0.494) 0.925 16.973 ( 0.438 -0.400 -0.000) 0.593 17.588 ( -0.937 3.792 -5.554) 6.790 17.696 ( -0.774 -2.621 5.781) 6.395 17.973 ( -2.823 -0.017 2.333) 3.663 18.288 ( -5.106 1.249 -2.691) 5.906 ======================= Grid point 12 (12/100) ======================= q-point: (-0.45 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 4.902 -5.671 2.377) 7.864 0.887 ( 9.808 -6.568 -1.938) 11.962 1.146 ( 5.891 3.743 2.777) 7.512 1.194 ( -0.442 -2.792 -6.547) 7.132 1.219 ( 2.130 -2.937 3.473) 5.022 1.384 ( -0.820 0.312 -2.519) 2.668 1.455 ( -0.223 1.531 -0.850) 1.765 1.480 ( -1.074 -0.214 -1.702) 2.023 1.542 ( 1.407 -4.609 -5.331) 7.186 1.953 ( -3.519 7.722 2.234) 8.775 2.001 ( 1.623 3.248 3.242) 4.868 2.170 ( 1.644 -1.732 1.548) 2.846 2.227 ( 0.186 -1.621 -0.000) 1.632 2.527 ( 4.997 -5.434 1.671) 7.569 2.632 ( -1.806 -1.509 -0.962) 2.543 2.864 ( 2.027 -2.481 -1.216) 3.426 3.155 ( 3.166 2.222 0.872) 3.965 3.547 ( 3.957 5.429 0.155) 6.720 5.833 ( -1.820 -0.852 -0.017) 2.009 5.976 ( -0.878 -0.166 -0.244) 0.927 6.201 ( -1.102 -0.536 0.413) 1.293 6.522 ( 0.961 -1.247 -0.081) 1.576 6.791 ( -0.688 -3.658 0.014) 3.722 6.864 ( -1.932 3.636 -0.247) 4.125 7.217 ( 2.039 1.418 0.219) 2.493 7.280 ( 0.948 -0.419 0.551) 1.174 7.423 ( -0.911 0.397 -0.411) 1.075 7.741 ( 0.847 0.682 -0.014) 1.087 16.303 ( -0.082 1.001 1.820) 2.079 16.398 ( 0.238 -0.755 -0.245) 0.829 16.968 ( 0.038 1.207 0.120) 1.214 16.990 ( 0.801 0.245 0.313) 0.894 17.505 ( -1.235 2.196 -5.754) 6.281 17.703 ( -1.229 -3.481 3.752) 5.263 17.844 ( -3.428 -1.741 -3.001) 4.878 18.207 ( -8.432 -1.057 2.771) 8.938 ======================= Grid point 13 (13/100) ======================= q-point: (-0.31 0.31 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 5.222 -8.649 -0.000) 10.104 0.850 ( 8.851 -6.650 -0.000) 11.071 1.122 ( 0.606 1.047 0.000) 1.210 1.251 ( 0.977 -1.457 -0.000) 1.754 1.302 ( 8.807 -7.615 -0.000) 11.642 1.404 ( -1.284 2.169 0.000) 2.521 1.417 ( 2.910 4.230 0.000) 5.135 1.486 ( -0.378 3.448 0.000) 3.469 1.490 ( -2.368 2.335 0.000) 3.326 2.079 ( -5.066 10.666 0.000) 11.808 2.087 ( -1.495 -0.164 -0.000) 1.504 2.151 ( 0.559 -5.249 -0.000) 5.279 2.208 ( 4.211 -2.625 -0.000) 4.963 2.486 ( 7.597 -10.442 -0.000) 12.913 2.565 ( -0.993 0.092 -0.000) 0.997 2.805 ( 1.587 -3.972 -0.000) 4.277 3.278 ( 2.180 1.910 0.000) 2.898 3.646 ( -4.617 0.160 -0.000) 4.620 5.746 ( -2.214 -3.159 -0.000) 3.858 5.930 ( -1.598 -1.397 -0.000) 2.123 6.202 ( 0.753 1.425 0.000) 1.612 6.525 ( 1.822 -1.144 -0.000) 2.151 6.780 ( 0.794 1.627 0.000) 1.810 6.921 ( -0.960 5.237 0.000) 5.324 7.271 ( -0.319 -0.156 -0.000) 0.355 7.294 ( 1.099 0.527 0.000) 1.219 7.407 ( -0.914 0.451 0.000) 1.019 7.780 ( 0.683 1.305 0.000) 1.473 16.343 ( -0.460 1.381 0.000) 1.456 16.378 ( 0.313 -1.181 -0.000) 1.222 16.999 ( 0.145 1.363 0.000) 1.371 17.024 ( 0.354 1.186 0.000) 1.238 17.444 ( -1.220 0.706 0.000) 1.410 17.700 ( 1.365 0.544 0.000) 1.470 17.701 ( -2.246 -3.241 -0.000) 3.943 17.924 ( -7.214 -10.793 -0.000) 12.982 ======================= Grid point 14 (14/100) ======================= q-point: (-0.17 0.42 0.03) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 5.698 -7.142 0.586) 9.155 0.999 ( 7.004 -2.390 4.730) 8.783 1.049 ( -1.566 -2.386 -4.169) 5.052 1.308 ( 2.247 0.891 2.491) 3.471 1.357 ( -5.058 -0.676 -1.732) 5.389 1.405 ( 4.341 -1.754 2.700) 5.405 1.509 ( -0.790 3.240 2.233) 4.013 1.561 ( 0.715 2.154 5.265) 5.733 1.605 ( 1.438 7.911 -3.490) 8.766 1.922 ( -0.976 -6.109 -5.117) 8.028 1.976 ( -2.460 -3.511 -4.848) 6.472 2.193 ( -1.456 5.239 -0.041) 5.437 2.284 ( -0.866 1.864 3.622) 4.165 2.498 ( 10.076 -5.865 -0.113) 11.659 2.543 ( -0.685 -1.700 -0.942) 2.061 2.842 ( 3.194 -1.526 6.106) 7.058 3.283 ( -0.829 0.718 -3.913) 4.064 3.395 ( -8.075 -6.372 -0.203) 10.288 5.634 ( -1.121 -3.135 -0.020) 3.329 5.878 ( -0.692 -0.935 0.012) 1.163 6.265 ( 0.916 1.579 0.381) 1.864 6.541 ( 0.987 -0.330 0.043) 1.042 6.832 ( 0.103 1.616 0.216) 1.634 7.009 ( -1.679 5.356 -1.097) 5.719 7.217 ( -0.704 -2.667 -0.055) 2.759 7.315 ( 0.777 1.057 -1.851) 2.269 7.404 ( -0.800 0.383 0.232) 0.917 7.823 ( 0.216 1.176 0.475) 1.286 16.353 ( 0.022 0.068 -0.562) 0.566 16.370 ( 0.150 0.781 -0.144) 0.808 17.031 ( 0.571 0.311 -0.689) 0.947 17.058 ( -0.356 3.496 0.051) 3.514 17.484 ( -1.446 0.220 4.214) 4.461 17.562 ( -1.228 -8.621 -0.048) 8.708 17.628 ( -0.673 -4.305 0.190) 4.361 17.791 ( 3.528 2.007 -0.711) 4.120 ======================= Grid point 15 (15/100) ======================= q-point: (-0.03 -0.47 0.03) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -3.728 -0.000 -5.658) 6.776 0.891 ( 2.690 0.000 4.218) 5.003 1.100 ( -6.786 -0.000 -5.318) 8.621 1.256 ( 5.193 0.000 4.948) 7.173 1.380 ( -0.531 -0.000 -1.052) 1.178 1.457 ( -2.124 -0.000 -3.577) 4.160 1.614 ( -0.882 0.000 0.768) 1.169 1.640 ( -3.350 0.000 7.258) 7.994 1.713 ( 3.428 -0.000 -6.387) 7.249 1.734 ( -0.863 -0.000 -2.654) 2.791 1.810 ( 0.854 0.000 4.487) 4.567 2.240 ( -2.438 0.000 -0.209) 2.447 2.353 ( 3.457 -0.000 1.001) 3.599 2.426 ( -12.401 0.000 0.039) 12.401 2.498 ( 0.238 0.000 0.584) 0.631 2.953 ( -1.277 -0.000 -2.779) 3.058 3.211 ( 0.687 0.000 1.830) 1.955 3.316 ( 9.518 -0.000 0.110) 9.518 5.598 ( 1.228 -0.000 -0.001) 1.228 5.869 ( 0.982 -0.000 -0.125) 0.989 6.292 ( -0.663 0.000 -0.263) 0.713 6.538 ( -0.925 0.000 -0.059) 0.927 6.852 ( -0.203 0.000 -0.059) 0.211 7.039 ( -2.276 0.000 2.911) 3.695 7.172 ( -0.004 0.000 0.004) 0.006 7.310 ( 0.706 -0.000 -0.914) 1.155 7.409 ( 0.701 -0.000 0.205) 0.730 7.844 ( -0.113 0.000 0.022) 0.115 16.347 ( -0.009 0.000 0.028) 0.029 16.381 ( 0.054 -0.000 -0.180) 0.188 17.024 ( -0.735 0.000 0.163) 0.753 17.120 ( 0.885 -0.000 -0.326) 0.944 17.416 ( -0.321 0.000 -0.123) 0.344 17.550 ( -1.334 0.000 2.451) 2.791 17.580 ( 0.329 -0.000 0.062) 0.335 17.848 ( 3.833 -0.000 -4.538) 5.940 ======================= Grid point 16 (16/100) ======================= q-point: ( 0.11 -0.36 0.03) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -6.275 8.379 -1.148) 10.531 0.831 ( -8.610 2.754 -7.180) 11.545 1.092 ( 1.375 1.599 3.672) 4.234 1.183 ( -9.738 2.499 -3.652) 10.697 1.305 ( -2.983 2.987 -6.390) 7.658 1.455 ( 2.743 -0.572 -0.777) 2.908 1.506 ( 0.189 -4.380 0.542) 4.417 1.557 ( -2.168 -7.197 3.657) 8.359 1.609 ( 2.402 -5.668 -2.327) 6.581 1.940 ( 0.506 5.987 6.142) 8.592 1.995 ( -0.798 4.523 5.121) 6.878 2.142 ( -10.671 3.321 -0.086) 11.176 2.250 ( -6.814 7.516 1.695) 10.285 2.341 ( 4.310 -7.015 -3.692) 9.023 2.558 ( 0.778 1.025 0.749) 1.489 2.787 ( -2.094 2.248 -6.402) 7.101 3.285 ( -0.518 -1.388 2.875) 3.234 3.613 ( 11.295 2.263 0.432) 11.528 5.678 ( 3.012 2.746 -0.006) 4.076 5.909 ( 2.178 0.848 -0.285) 2.355 6.238 ( -1.673 -1.394 -0.393) 2.213 6.505 ( -2.466 0.593 -0.072) 2.537 6.820 ( -0.978 -1.840 0.233) 2.097 7.018 ( -0.997 -5.500 3.473) 6.581 7.223 ( -0.241 2.579 1.470) 2.978 7.311 ( 0.604 -1.457 0.818) 1.776 7.427 ( 1.311 -0.594 -0.456) 1.510 7.816 ( -0.420 -1.346 -0.647) 1.551 16.352 ( -0.127 -0.302 0.843) 0.904 16.368 ( -0.053 -0.557 -0.089) 0.566 17.012 ( -0.964 -0.577 0.854) 1.411 17.072 ( 0.780 -3.528 -0.038) 3.613 17.506 ( 0.789 1.018 -2.769) 3.054 17.595 ( 1.707 9.044 1.149) 9.275 17.643 ( 0.448 3.350 0.838) 3.482 17.782 ( 3.358 1.107 -6.723) 7.596 ======================= Grid point 17 (17/100) ======================= q-point: ( 0.25 -0.25 0.03) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -7.946 8.762 0.000) 11.828 0.690 ( -7.833 8.114 0.000) 11.278 1.032 ( -7.329 6.931 0.000) 10.087 1.200 ( -0.969 4.605 0.000) 4.706 1.231 ( -0.906 2.489 0.000) 2.649 1.306 ( -8.221 -5.340 -0.000) 9.803 1.422 ( 0.554 -2.862 -0.000) 2.916 1.491 ( 0.008 -1.713 -0.000) 1.713 1.532 ( 1.631 -3.249 -0.000) 3.635 2.105 ( -0.192 -0.452 -0.000) 0.491 2.110 ( -3.399 7.530 0.000) 8.262 2.131 ( -0.989 3.391 0.000) 3.532 2.176 ( 3.973 -8.918 -0.000) 9.763 2.363 ( -5.056 8.930 0.000) 10.262 2.596 ( 1.938 1.247 0.000) 2.304 2.773 ( -1.522 3.997 0.000) 4.277 3.225 ( -2.793 -2.931 -0.000) 4.049 3.713 ( 1.582 -7.773 -0.000) 7.932 5.798 ( 2.708 2.174 0.000) 3.473 5.968 ( 1.991 0.317 0.000) 2.016 6.189 ( -0.569 0.542 0.000) 0.786 6.483 ( -2.190 2.052 0.000) 3.001 6.751 ( -1.969 -0.501 -0.000) 2.032 6.927 ( -0.509 -2.736 -0.000) 2.783 7.270 ( -1.097 0.343 0.000) 1.150 7.277 ( 0.191 -2.568 -0.000) 2.575 7.426 ( 0.908 -0.466 -0.000) 1.020 7.765 ( -0.777 -1.403 -0.000) 1.603 16.356 ( 0.748 -1.153 -0.000) 1.374 16.371 ( -0.302 1.004 0.000) 1.049 16.998 ( 0.074 -0.555 -0.000) 0.560 17.021 ( 0.133 -2.858 -0.000) 2.861 17.468 ( 1.064 -0.922 -0.000) 1.408 17.685 ( -0.196 1.161 0.000) 1.177 17.751 ( 2.424 3.983 0.000) 4.663 18.124 ( 12.199 10.572 0.000) 16.143 ======================= Grid point 18 (18/100) ======================= q-point: ( 0.39 -0.14 0.03) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -10.318 5.931 3.257) 12.339 0.741 ( -2.695 7.349 -2.835) 8.326 0.993 ( -7.253 -3.232 -4.081) 8.928 1.198 ( 0.264 6.888 1.650) 7.088 1.216 ( 0.463 1.663 4.256) 4.593 1.396 ( 0.132 -2.231 4.643) 5.153 1.473 ( 1.574 1.971 -0.410) 2.556 1.499 ( 0.583 2.405 2.425) 3.465 1.516 ( -0.903 2.133 2.690) 3.550 1.930 ( -3.062 -3.824 -6.071) 7.801 2.029 ( 1.913 -8.230 -0.027) 8.449 2.142 ( -0.841 0.852 -1.572) 1.976 2.240 ( 1.226 2.176 0.282) 2.513 2.429 ( -4.064 6.850 -0.861) 8.012 2.684 ( 2.961 1.124 0.038) 3.167 2.815 ( -2.760 2.464 0.378) 3.720 3.097 ( -2.257 -2.718 -0.035) 3.533 3.473 ( -2.893 -7.468 -0.103) 8.009 5.865 ( 1.204 0.419 0.030) 1.276 5.994 ( 0.803 -0.210 0.062) 0.833 6.218 ( 0.514 0.954 -0.217) 1.105 6.503 ( -0.754 1.595 0.413) 1.812 6.808 ( 0.820 5.482 0.059) 5.543 6.900 ( 1.454 -1.450 0.112) 2.056 7.176 ( -1.758 -3.360 -0.168) 3.796 7.262 ( -0.722 0.355 -0.536) 0.967 7.438 ( 0.516 -0.414 0.382) 0.764 7.726 ( -0.574 -0.701 0.024) 0.906 16.305 ( 0.072 -1.206 -2.448) 2.730 16.394 ( -0.118 0.773 0.316) 0.843 16.967 ( -0.141 -1.465 0.004) 1.472 16.981 ( -0.057 -0.570 -0.543) 0.790 17.525 ( 0.700 -2.824 6.761) 7.361 17.727 ( 0.974 4.847 -4.598) 6.751 17.904 ( 2.284 2.126 3.703) 4.843 18.364 ( 6.180 -1.776 -3.794) 7.466 ======================= Grid point 19 (19/100) ======================= q-point: (-0.46 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -0.000 -2.529 -4.040) 4.766 0.718 ( -0.000 -2.144 -3.240) 3.885 0.828 ( 0.000 1.890 2.433) 3.080 1.199 ( -0.000 0.934 -2.598) 2.760 1.411 ( -0.000 -5.955 -7.676) 9.715 1.421 ( 0.000 -3.013 5.037) 5.869 1.481 ( -0.000 1.939 -3.769) 4.239 1.490 ( 0.000 0.947 2.366) 2.549 1.571 ( 0.000 0.625 1.167) 1.324 1.805 ( -0.000 -2.349 0.480) 2.398 1.988 ( 0.000 3.242 5.013) 5.970 2.085 ( 0.000 -5.044 2.874) 5.806 2.300 ( -0.000 5.662 -3.602) 6.710 2.381 ( -0.000 -7.637 0.006) 7.637 2.730 ( 0.000 -0.921 0.441) 1.021 2.765 ( -0.000 -3.111 -0.045) 3.112 3.075 ( 0.000 3.084 -0.178) 3.089 3.441 ( 0.000 7.811 0.023) 7.811 5.879 ( -0.000 -0.151 -0.046) 0.158 6.005 ( 0.000 0.859 -0.348) 0.927 6.222 ( -0.000 -1.065 0.028) 1.065 6.501 ( -0.000 -1.605 -0.044) 1.605 6.822 ( -0.000 -5.586 -0.219) 5.590 6.919 ( -0.000 -0.632 -0.131) 0.645 7.152 ( 0.000 4.835 0.176) 4.838 7.246 ( -0.000 -0.679 0.135) 0.692 7.446 ( 0.000 0.286 0.137) 0.318 7.721 ( 0.000 0.899 -0.097) 0.904 16.268 ( 0.000 0.190 0.646) 0.673 16.400 ( -0.000 -0.106 -0.391) 0.405 16.966 ( 0.000 0.862 0.526) 1.010 16.968 ( 0.000 0.416 0.062) 0.421 17.597 ( 0.000 -4.243 6.154) 7.475 17.704 ( -0.000 2.786 -6.341) 6.926 18.003 ( -0.000 -0.020 -2.595) 2.595 18.343 ( 0.000 -0.510 3.287) 3.327 ======================= Grid point 20 (20/100) ======================= q-point: (-0.32 0.07 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 9.400 -6.329 -4.357) 12.141 0.570 ( 4.749 -7.834 -2.662) 9.540 0.994 ( 2.031 -11.492 -7.511) 13.879 1.059 ( 9.191 2.886 2.928) 10.069 1.211 ( -0.636 0.100 -1.471) 1.605 1.328 ( 0.389 -6.097 -8.210) 10.233 1.455 ( -0.307 -0.997 2.948) 3.127 1.466 ( 1.282 1.684 -2.895) 3.586 1.556 ( -0.274 3.820 -0.147) 3.832 1.981 ( 1.740 -0.829 8.815) 9.023 2.032 ( -0.957 -6.657 5.079) 8.428 2.112 ( 0.107 -3.455 0.731) 3.533 2.221 ( 4.629 -7.945 2.463) 9.519 2.330 ( -2.617 8.864 -5.994) 11.016 2.639 ( -2.075 -2.730 0.077) 3.430 2.760 ( 2.219 -1.745 -1.212) 3.072 3.174 ( 1.541 3.888 0.044) 4.182 3.706 ( 0.963 12.183 0.516) 12.232 5.849 ( -1.957 -0.978 -0.088) 2.190 6.010 ( -1.353 0.989 -0.482) 1.743 6.178 ( 0.273 -2.473 0.112) 2.490 6.447 ( 1.310 -3.233 -0.387) 3.510 6.697 ( 2.314 -3.745 0.329) 4.414 6.902 ( 1.003 -0.854 0.200) 1.332 7.236 ( 0.324 -1.001 1.129) 1.543 7.279 ( -0.049 4.447 0.080) 4.448 7.451 ( -0.531 0.800 -0.540) 1.102 7.756 ( 0.491 1.890 -0.331) 1.981 16.328 ( -0.102 0.976 3.051) 3.205 16.377 ( 0.035 -0.699 -0.800) 1.063 16.993 ( -0.067 0.703 0.582) 0.915 17.019 ( -0.392 3.146 0.761) 3.261 17.553 ( -0.831 -0.564 -3.421) 3.565 17.664 ( -0.102 -0.906 0.810) 1.220 17.831 ( -1.801 -5.133 -3.604) 6.525 18.360 ( -11.290 -1.980 3.291) 11.925 ======================= Grid point 21 (21/100) ======================= q-point: (-0.18 0.18 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 5.947 -11.089 -0.000) 12.583 0.527 ( 10.235 -4.721 -0.000) 11.271 0.842 ( 15.415 -7.274 -0.000) 17.045 1.172 ( -0.818 -0.246 -0.000) 0.854 1.176 ( 1.909 -2.326 -0.000) 3.009 1.438 ( 10.062 7.005 0.000) 12.260 1.473 ( -0.827 1.671 0.000) 1.865 1.576 ( 1.889 6.559 0.000) 6.825 1.630 ( -2.255 5.517 0.000) 5.960 1.887 ( 6.722 -11.937 -0.000) 13.699 2.013 ( 0.466 -6.325 -0.000) 6.342 2.075 ( -0.936 -3.057 -0.000) 3.197 2.236 ( 1.584 -3.553 -0.000) 3.890 2.366 ( -3.185 7.906 0.000) 8.523 2.570 ( -0.450 -0.888 -0.000) 0.996 2.679 ( 0.888 -4.759 -0.000) 4.841 3.280 ( 1.979 1.984 0.000) 2.802 3.824 ( -8.258 2.070 0.000) 8.513 5.750 ( -3.907 -1.957 -0.000) 4.370 5.957 ( -2.839 -0.528 -0.000) 2.888 6.195 ( 2.205 0.910 0.000) 2.385 6.444 ( 3.273 -1.349 -0.000) 3.540 6.800 ( 1.510 2.574 0.000) 2.984 7.029 ( 3.288 8.081 0.000) 8.725 7.247 ( 0.329 -1.011 -0.000) 1.063 7.345 ( -0.959 2.941 0.000) 3.093 7.435 ( -0.904 0.328 0.000) 0.962 7.793 ( 0.646 1.051 0.000) 1.234 16.355 ( 0.075 -0.498 -0.000) 0.504 16.378 ( -0.276 0.962 0.000) 1.001 17.012 ( 0.287 0.938 0.000) 0.981 17.094 ( -1.133 3.683 0.000) 3.853 17.479 ( -1.013 0.196 -0.000) 1.031 17.647 ( -1.744 -6.149 -0.000) 6.392 17.683 ( 1.228 0.425 0.000) 1.299 17.767 ( -9.870 -20.819 -0.000) 23.040 ======================= Grid point 22 (22/100) ======================= q-point: (-0.04 0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 7.344 -0.000 3.490) 8.131 0.802 ( 8.643 0.000 7.988) 11.769 1.069 ( -1.913 -0.000 -5.674) 5.988 1.153 ( 12.741 -0.000 5.533) 13.890 1.274 ( 2.187 0.000 5.155) 5.600 1.460 ( -3.797 0.000 -0.286) 3.807 1.572 ( -1.895 0.000 0.412) 1.939 1.669 ( -1.699 0.000 1.402) 2.203 1.711 ( 0.908 -0.000 -1.858) 2.068 1.830 ( -0.874 -0.000 -8.706) 8.749 1.921 ( 0.636 -0.000 -4.111) 4.160 2.056 ( 21.428 -0.000 -0.146) 21.429 2.191 ( 2.129 -0.000 -0.706) 2.243 2.443 ( -4.839 0.000 1.527) 5.075 2.535 ( -1.332 -0.000 -1.040) 1.690 2.759 ( 2.218 0.000 8.854) 9.127 3.302 ( 0.191 -0.000 -2.979) 2.985 3.579 ( -13.594 0.000 -0.156) 13.595 5.646 ( -3.340 0.000 0.013) 3.340 5.900 ( -2.206 0.000 0.194) 2.215 6.254 ( 1.738 -0.000 0.560) 1.826 6.498 ( 2.691 -0.000 0.119) 2.694 6.841 ( 0.597 -0.000 0.170) 0.620 7.109 ( 1.181 -0.000 -7.252) 7.348 7.173 ( 0.016 -0.000 -0.052) 0.054 7.329 ( -0.939 -0.000 -1.241) 1.557 7.435 ( -1.498 0.000 0.404) 1.552 7.832 ( 0.208 0.000 0.902) 0.926 16.348 ( -0.031 -0.000 -0.057) 0.065 16.385 ( 0.089 -0.000 -0.535) 0.542 17.020 ( 0.966 -0.000 -1.423) 1.721 17.137 ( -1.335 0.000 0.291) 1.366 17.399 ( 0.834 -0.000 0.287) 0.882 17.545 ( -1.111 0.000 3.186) 3.374 17.595 ( -0.759 0.000 -0.161) 0.776 17.784 ( -1.490 0.000 6.988) 7.146 ======================= Grid point 23 (23/100) ======================= q-point: ( 0.10 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 3.122 3.906 3.760) 6.256 0.954 ( -2.465 4.896 -2.421) 5.992 1.119 ( 6.938 1.762 4.575) 8.495 1.277 ( -4.991 1.961 -3.968) 6.671 1.379 ( 0.468 -0.788 1.347) 1.629 1.459 ( 0.797 -0.571 1.112) 1.483 1.492 ( 1.408 -4.380 -1.415) 4.813 1.587 ( 0.230 -5.213 0.087) 5.219 1.668 ( 0.910 -2.841 3.555) 4.641 1.840 ( 1.562 5.530 -1.657) 5.980 1.877 ( -1.939 4.041 -2.544) 5.154 2.185 ( 0.863 -4.357 -1.132) 4.583 2.332 ( -1.656 -1.171 0.536) 2.098 2.499 ( 9.833 5.941 0.201) 11.490 2.524 ( -0.226 1.838 -0.428) 1.901 2.948 ( 1.203 -0.218 2.281) 2.588 3.210 ( -0.186 -0.004 -1.565) 1.576 3.389 ( -7.687 6.104 -0.301) 9.821 5.634 ( -1.122 3.114 -0.005) 3.310 5.880 ( -0.995 0.990 0.155) 1.412 6.272 ( 0.632 -1.818 0.225) 1.938 6.543 ( 0.890 0.268 0.075) 0.933 6.832 ( 0.642 -1.677 -0.325) 1.825 6.981 ( 0.941 -4.321 -1.434) 4.649 7.210 ( 0.403 2.631 -0.534) 2.714 7.302 ( -0.433 -0.684 0.750) 1.103 7.405 ( -0.660 -0.374 -0.175) 0.778 7.828 ( 0.160 -1.318 -0.000) 1.327 16.345 ( 0.144 -0.950 -0.026) 0.961 16.371 ( -0.088 0.044 0.126) 0.160 17.022 ( 0.879 -0.236 -0.178) 0.927 17.061 ( -0.668 -3.439 0.224) 3.511 17.529 ( 0.767 -0.741 -1.259) 1.650 17.549 ( -0.303 9.073 -0.687) 9.104 17.628 ( -0.109 3.371 -0.254) 3.382 17.821 ( -3.679 -2.216 3.946) 5.832 ======================= Grid point 24 (24/100) ======================= q-point: ( 0.24 -0.49 0.05) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -4.029 6.826 1.674) 8.101 1.065 ( -2.845 3.210 -1.774) 4.642 1.103 ( -2.995 2.398 -0.869) 3.934 1.283 ( -1.846 -0.815 -0.557) 2.093 1.373 ( 4.537 0.880 -0.234) 4.628 1.420 ( -0.798 -1.520 -2.329) 2.893 1.448 ( -0.061 -4.994 2.446) 5.561 1.469 ( 0.407 -0.819 -2.396) 2.565 1.561 ( -5.484 2.212 -2.996) 6.629 1.931 ( 5.255 -7.159 4.014) 9.746 2.050 ( 0.060 1.049 0.996) 1.447 2.106 ( 1.842 2.805 1.432) 3.648 2.282 ( -1.039 0.267 -1.579) 1.909 2.561 ( 0.211 0.140 -0.174) 0.307 2.639 ( -5.768 6.299 0.258) 8.545 2.883 ( -1.910 2.028 -3.802) 4.713 3.268 ( -0.001 -0.654 3.202) 3.268 3.546 ( 3.696 6.727 0.405) 7.687 5.713 ( 0.877 3.682 0.032) 3.785 5.910 ( 0.505 1.991 -0.060) 2.055 6.217 ( -0.546 -2.747 -0.028) 2.801 6.547 ( -0.736 0.135 0.428) 0.862 6.792 ( 0.386 -1.769 -0.959) 2.049 6.893 ( 0.587 -4.891 0.701) 4.976 7.266 ( 0.515 1.533 -0.302) 1.645 7.296 ( -0.863 -0.342 1.222) 1.535 7.395 ( 0.635 -0.458 -0.167) 0.801 7.793 ( -0.271 -1.454 -0.167) 1.488 16.324 ( 0.087 -1.543 0.950) 1.814 16.386 ( -0.163 1.227 -0.205) 1.255 17.000 ( -0.001 -1.787 0.062) 1.788 17.028 ( -0.389 -0.107 0.306) 0.507 17.470 ( 1.398 -0.743 -4.002) 4.304 17.678 ( 1.581 3.173 -1.292) 3.773 17.717 ( -2.859 -1.423 2.538) 4.079 17.820 ( 2.357 7.657 0.570) 8.031 ======================= Grid point 25 (25/100) ======================= q-point: ( 0.38 -0.38 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -2.733 5.100 0.000) 5.786 0.997 ( -5.471 6.195 0.000) 8.265 1.124 ( -2.366 2.060 0.000) 3.137 1.282 ( -1.524 0.746 0.000) 1.697 1.311 ( -3.402 -3.450 -0.000) 4.846 1.377 ( -0.045 1.358 0.000) 1.358 1.431 ( 0.751 -2.340 -0.000) 2.458 1.464 ( 1.212 -0.496 -0.000) 1.309 1.488 ( -5.205 6.997 0.000) 8.721 1.845 ( 5.873 -10.960 -0.000) 12.435 2.063 ( 0.850 -1.996 -0.000) 2.170 2.223 ( -1.707 1.077 0.000) 2.018 2.261 ( -1.692 2.122 0.000) 2.714 2.564 ( 2.085 0.215 0.000) 2.096 2.662 ( -5.016 4.860 0.000) 6.984 2.874 ( -0.966 2.473 0.000) 2.655 3.241 ( -3.268 -1.526 -0.000) 3.607 3.620 ( -2.730 -1.668 -0.000) 3.199 5.796 ( 1.583 1.263 0.000) 2.025 5.959 ( 0.440 1.166 0.000) 1.246 6.181 ( 1.219 -0.528 -0.000) 1.328 6.548 ( -1.200 0.767 0.000) 1.425 6.766 ( 1.601 -0.418 -0.000) 1.655 6.832 ( 0.768 -2.373 -0.000) 2.494 7.254 ( -1.255 -0.643 -0.000) 1.410 7.306 ( -0.798 0.421 0.000) 0.903 7.399 ( 0.863 -0.310 -0.000) 0.917 7.758 ( -0.722 -0.591 -0.000) 0.933 16.317 ( 0.407 -1.005 -0.000) 1.085 16.401 ( -0.350 0.856 0.000) 0.925 16.972 ( -0.203 -0.927 -0.000) 0.949 17.013 ( -1.040 -0.111 -0.000) 1.046 17.424 ( 0.705 -1.145 -0.000) 1.345 17.718 ( 1.105 2.567 0.000) 2.795 17.747 ( 2.514 0.793 0.000) 2.636 18.069 ( 7.053 2.699 0.000) 7.552 ======================= Grid point 26 (26/100) ======================= q-point: (-0.48 -0.27 0.05) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -2.442 1.223 -6.810) 7.337 1.015 ( -9.948 2.897 -0.923) 10.403 1.062 ( -7.169 -0.825 -2.751) 7.723 1.241 ( 0.941 -0.646 4.447) 4.591 1.309 ( -0.851 5.625 -0.839) 5.750 1.388 ( 2.939 -4.601 -1.780) 5.743 1.405 ( -0.858 2.490 5.012) 5.662 1.482 ( 0.250 0.924 1.123) 1.475 1.630 ( -0.850 1.385 1.330) 2.100 1.795 ( 3.324 -5.252 5.325) 8.185 1.953 ( -2.888 -1.228 -3.706) 4.856 2.125 ( -2.084 -4.331 -0.819) 4.876 2.303 ( 1.303 3.983 -1.034) 4.316 2.514 ( -5.487 -6.755 -1.203) 8.786 2.633 ( 1.506 -1.400 0.781) 2.199 2.893 ( -2.531 -0.016 0.099) 2.533 3.132 ( -2.736 0.330 -0.055) 2.756 3.535 ( -3.630 4.320 0.291) 5.651 5.832 ( 1.872 -0.853 0.020) 2.057 5.989 ( 0.895 1.033 -0.256) 1.391 6.201 ( 1.069 -0.492 -0.424) 1.251 6.525 ( -0.966 -0.929 -0.068) 1.342 6.770 ( 1.780 -4.422 0.749) 4.825 6.875 ( 1.325 3.222 -0.108) 3.486 7.214 ( -2.001 0.999 -0.112) 2.239 7.277 ( -1.068 -0.533 -0.358) 1.246 7.419 ( 0.882 0.018 0.526) 1.027 7.743 ( -0.787 0.869 -0.079) 1.175 16.288 ( -0.291 -0.228 -1.148) 1.205 16.406 ( -0.065 -0.039 -0.041) 0.087 16.957 ( -0.301 0.208 0.256) 0.447 16.990 ( -0.890 0.300 -0.251) 0.972 17.453 ( 0.336 -2.343 5.070) 5.595 17.760 ( 2.020 -0.375 -2.564) 3.286 17.905 ( 4.615 5.874 0.165) 7.472 18.159 ( 6.645 -5.288 -1.343) 8.598 ======================= Grid point 28 (27/100) ======================= q-point: (-0.34 -0.16 0.05) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -6.541 -5.083 -7.567) 11.219 0.660 ( -4.070 -4.311 -6.847) 9.057 0.991 ( -9.526 4.089 3.149) 10.834 1.188 ( -0.329 -2.269 -9.242) 9.522 1.256 ( 1.917 -5.245 -2.867) 6.277 1.366 ( -0.293 -1.492 4.579) 4.825 1.482 ( -0.573 -4.234 -3.924) 5.801 1.535 ( -2.803 -0.873 -3.092) 4.264 1.567 ( 0.267 3.627 -1.682) 4.007 1.776 ( -1.991 -3.618 9.876) 10.705 1.926 ( 0.510 -5.951 4.548) 7.507 2.074 ( -0.312 0.583 2.951) 3.024 2.185 ( -3.408 -11.198 1.002) 11.748 2.434 ( 2.755 7.999 -3.941) 9.333 2.632 ( 2.162 -2.632 0.630) 3.464 2.771 ( -3.861 -1.556 0.150) 4.165 3.172 ( -0.619 3.920 0.224) 3.975 3.695 ( -0.349 11.715 0.481) 11.730 5.851 ( 2.004 -0.922 -0.087) 2.208 6.027 ( 1.279 1.571 -1.155) 2.331 6.176 ( -0.284 -2.369 0.043) 2.387 6.453 ( -1.172 -3.256 -0.185) 3.465 6.689 ( -1.242 -4.666 0.361) 4.842 6.901 ( -0.655 -1.307 -0.070) 1.464 7.220 ( -0.056 -1.161 0.439) 1.242 7.278 ( -0.251 4.378 0.032) 4.386 7.452 ( 0.499 0.708 0.454) 0.978 7.760 ( -0.458 2.069 -0.157) 2.125 16.284 ( -0.378 1.205 0.911) 1.557 16.395 ( 0.108 -0.363 -0.711) 0.805 16.982 ( 0.059 0.694 0.602) 0.920 17.005 ( -0.018 2.776 0.520) 2.824 17.514 ( 0.176 -2.702 5.268) 5.923 17.701 ( 0.705 -2.528 -2.205) 3.428 17.927 ( 2.251 -6.490 -5.405) 8.741 18.295 ( 7.963 3.941 2.629) 9.266 ======================= Grid point 29 (28/100) ======================= q-point: (-0.20 -0.05 0.05) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( -0.000 -4.995 -8.646) 9.985 0.330 ( -0.000 -10.227 -5.462) 11.594 0.711 ( -0.000 -10.059 -21.236) 23.498 0.971 ( 0.000 0.523 1.565) 1.650 1.179 ( -0.000 -4.212 0.134) 4.214 1.238 ( -0.000 -1.197 -4.214) 4.381 1.405 ( 0.000 -1.688 3.926) 4.273 1.479 ( 0.000 0.049 0.627) 0.629 1.673 ( 0.000 5.873 0.117) 5.874 1.839 ( 0.000 -11.300 13.686) 17.748 1.911 ( -0.000 -7.708 -1.387) 7.832 1.929 ( 0.000 -5.172 5.256) 7.374 2.094 ( -0.000 -2.913 -0.859) 3.037 2.551 ( 0.000 4.669 -0.756) 4.730 2.587 ( -0.000 -2.840 -0.322) 2.858 2.838 ( -0.000 13.510 -6.810) 15.129 3.234 ( 0.000 2.629 -0.363) 2.654 3.945 ( 0.000 9.327 0.146) 9.328 5.862 ( -0.000 -0.317 -0.138) 0.346 6.062 ( -0.000 1.743 -1.055) 2.037 6.087 ( -0.000 -4.145 0.080) 4.146 6.358 ( -0.000 -3.029 -0.427) 3.059 6.562 ( -0.000 -3.160 -0.351) 3.179 6.850 ( -0.000 -2.185 0.541) 2.251 7.199 ( 0.000 -1.782 1.203) 2.150 7.374 ( 0.000 3.072 0.207) 3.079 7.480 ( -0.000 1.369 -0.672) 1.525 7.802 ( 0.000 2.924 -0.953) 3.076 16.347 ( 0.000 0.546 2.473) 2.532 16.372 ( -0.000 0.540 -1.301) 1.409 17.012 ( 0.000 0.688 0.532) 0.870 17.107 ( 0.000 4.265 1.200) 4.430 17.529 ( -0.000 -2.024 -0.164) 2.031 17.626 ( 0.000 -5.267 2.601) 5.874 17.694 ( -0.000 -7.563 -1.097) 7.642 18.587 ( 0.000 6.522 0.771) 6.567 ======================= Grid point 30 (29/100) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.152 ( 7.597 -0.000 0.000) 7.597 0.242 ( 11.713 -0.000 0.000) 11.713 0.393 ( 18.917 -0.000 0.000) 18.917 1.109 ( 1.351 -0.000 0.000) 1.351 1.135 ( 8.859 -0.000 0.000) 8.859 1.230 ( 6.877 -0.000 0.000) 6.877 1.499 ( -0.027 0.000 -0.000) 0.027 1.659 ( 1.418 -0.000 0.000) 1.418 1.753 ( -3.342 0.000 -0.000) 3.342 1.767 ( -1.641 0.000 -0.000) 1.641 1.897 ( 0.751 -0.000 0.000) 0.751 2.033 ( -0.247 0.000 -0.000) 0.247 2.162 ( 1.267 -0.000 0.000) 1.267 2.523 ( -1.651 0.000 -0.000) 1.651 2.561 ( 0.799 -0.000 0.000) 0.799 2.595 ( -0.678 0.000 -0.000) 0.678 3.271 ( 1.157 -0.000 0.000) 1.157 3.996 ( -5.493 0.000 -0.000) 5.493 5.815 ( -3.678 0.000 -0.000) 3.678 6.018 ( -3.289 0.000 -0.000) 3.289 6.157 ( 2.731 -0.000 0.000) 2.731 6.354 ( 3.210 -0.000 0.000) 3.210 6.813 ( 0.432 -0.000 0.000) 0.432 7.172 ( 0.023 -0.000 0.000) 0.023 7.249 ( -0.470 0.000 -0.000) 0.470 7.412 ( -0.945 0.000 -0.000) 0.945 7.454 ( -0.530 0.000 -0.000) 0.530 7.795 ( 0.356 -0.000 0.000) 0.356 16.351 ( -0.032 0.000 -0.000) 0.032 16.394 ( -0.056 0.000 -0.000) 0.056 17.028 ( 0.215 -0.000 0.000) 0.215 17.184 ( -0.824 0.000 -0.000) 0.824 17.365 ( 0.445 -0.000 0.000) 0.445 17.494 ( -0.442 0.000 -0.000) 0.442 17.624 ( -0.405 0.000 -0.000) 0.405 17.670 ( 0.494 -0.000 0.000) 0.494 ======================= Grid point 31 (30/100) ======================= q-point: ( 0.09 0.16 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 6.098 9.257 1.959) 11.257 0.651 ( 9.225 3.029 7.333) 12.168 0.938 ( 11.179 5.097 10.420) 16.110 1.137 ( -1.127 2.966 -2.482) 4.028 1.260 ( 1.745 2.441 6.486) 7.147 1.397 ( 8.731 -6.617 -2.419) 11.219 1.506 ( 1.448 -3.400 -0.647) 3.752 1.529 ( 1.012 -3.763 -1.827) 4.304 1.649 ( -1.200 -5.720 1.262) 5.979 1.866 ( 6.331 9.980 -1.930) 11.975 1.938 ( 1.186 6.500 -9.373) 11.468 2.004 ( 1.592 7.041 -2.671) 7.697 2.179 ( 2.988 3.876 -2.195) 5.364 2.439 ( -4.901 -7.756 3.668) 9.881 2.573 ( -0.688 0.985 -0.242) 1.226 2.761 ( 0.225 0.996 5.934) 6.021 3.268 ( 1.064 -2.035 -1.151) 2.569 3.815 ( -7.983 -2.398 -0.796) 8.374 5.751 ( -3.949 1.964 0.069) 4.411 5.961 ( -2.803 0.726 0.436) 2.928 6.198 ( 2.266 -1.044 0.267) 2.510 6.445 ( 3.241 1.267 0.097) 3.482 6.788 ( 2.476 -3.278 -1.470) 4.363 6.962 ( 4.401 -3.099 -5.223) 7.501 7.212 ( 0.634 2.226 -1.870) 2.975 7.336 ( -1.482 -2.221 -0.142) 2.674 7.453 ( -1.178 -0.886 0.662) 1.616 7.808 ( 0.361 -1.770 0.834) 1.990 16.349 ( 0.128 -0.528 -1.413) 1.514 16.368 ( -0.066 -0.411 0.539) 0.681 16.999 ( 0.149 -0.334 -0.729) 0.816 17.087 ( -0.686 -4.055 -0.329) 4.126 17.519 ( -0.496 1.694 1.469) 2.296 17.617 ( -0.451 7.592 -3.510) 8.377 17.659 ( -1.253 4.532 0.549) 4.734 17.939 ( -12.144 5.713 12.918) 18.628 ======================= Grid point 32 (31/100) ======================= q-point: ( 0.23 0.27 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 4.269 5.409 3.046) 7.534 1.013 ( 7.979 3.331 4.159) 9.595 1.127 ( -3.656 4.591 0.632) 5.903 1.284 ( 2.674 -1.853 4.172) 5.290 1.351 ( 0.233 -2.376 -3.740) 4.437 1.397 ( 6.168 -4.017 0.196) 7.363 1.491 ( -4.202 1.752 0.983) 4.657 1.525 ( 0.688 1.966 1.835) 2.776 1.553 ( -0.008 -2.763 1.606) 3.196 1.875 ( 0.285 -0.081 -5.771) 5.779 1.977 ( 1.865 2.471 -2.615) 4.052 2.099 ( 0.389 -0.308 -2.656) 2.702 2.318 ( -1.318 -3.257 2.686) 4.423 2.461 ( 9.702 10.334 0.005) 14.175 2.576 ( -0.625 2.234 -0.167) 2.326 2.914 ( 2.536 0.932 2.629) 3.770 3.199 ( 0.655 -1.015 -1.927) 2.275 3.624 ( -4.279 0.077 -0.921) 4.378 5.746 ( -2.275 3.140 -0.026) 3.878 5.944 ( -2.109 1.364 0.608) 2.584 6.204 ( 0.884 -2.027 0.215) 2.222 6.519 ( 1.533 0.559 0.143) 1.639 6.763 ( 1.963 -0.605 -1.646) 2.632 6.904 ( -0.805 -2.660 -0.069) 2.780 7.244 ( 1.051 1.613 -0.931) 2.138 7.286 ( 0.083 -1.041 0.769) 1.297 7.415 ( -1.148 -0.554 -0.282) 1.305 7.786 ( 0.592 -1.704 0.051) 1.805 16.305 ( 0.452 -1.433 -0.316) 1.536 16.390 ( -0.061 0.946 0.302) 0.995 16.989 ( 0.482 -1.067 -0.341) 1.219 17.018 ( 0.476 -1.198 0.110) 1.294 17.510 ( 0.091 0.574 -3.299) 3.350 17.669 ( -0.344 1.786 0.621) 1.922 17.786 ( -3.751 3.957 3.972) 6.746 17.920 ( -7.400 2.396 0.989) 7.841 ======================= Grid point 33 (32/100) ======================= q-point: ( 0.37 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 1.719 1.764 1.026) 2.668 1.141 ( -1.535 -1.272 -2.166) 2.944 1.191 ( -1.811 2.276 1.232) 3.159 1.297 ( 1.558 -3.202 2.765) 4.508 1.316 ( 3.589 0.915 1.422) 3.967 1.405 ( -1.303 -0.585 -3.364) 3.654 1.456 ( -0.095 1.334 0.732) 1.525 1.505 ( -4.477 5.995 -2.615) 7.926 1.546 ( 4.667 -6.269 1.802) 8.020 1.732 ( -0.527 -3.089 -4.165) 5.212 2.026 ( 1.110 0.168 -1.641) 1.988 2.188 ( 1.274 4.976 3.230) 6.067 2.283 ( -0.398 -1.802 1.288) 2.251 2.560 ( -0.501 -0.237 -1.293) 1.407 2.745 ( 2.033 2.127 0.410) 2.971 2.929 ( -0.233 0.156 -2.218) 2.235 3.249 ( 1.650 0.309 2.469) 2.985 3.643 ( 1.148 3.118 0.050) 3.323 5.772 ( -0.604 1.581 -0.019) 1.692 5.960 ( -0.451 1.506 0.151) 1.579 6.160 ( -0.454 -2.131 0.214) 2.189 6.548 ( 0.138 -0.119 1.362) 1.375 6.745 ( 0.495 0.058 -2.497) 2.546 6.832 ( -0.739 -2.034 0.569) 2.238 7.270 ( 0.585 0.058 -0.193) 0.619 7.309 ( 0.317 0.560 0.610) 0.886 7.385 ( -0.391 -0.128 -0.155) 0.440 7.769 ( 0.254 -0.682 0.021) 0.728 16.298 ( 0.157 -0.450 0.723) 0.866 16.410 ( 0.008 0.531 0.001) 0.531 16.974 ( 0.282 -0.424 -0.049) 0.512 17.028 ( 0.493 -0.029 0.252) 0.554 17.445 ( 0.155 0.271 -3.685) 3.698 17.698 ( -0.625 -0.559 1.848) 2.029 17.738 ( -2.407 -0.907 -0.707) 2.668 17.942 ( -2.199 3.464 1.587) 4.399 ======================= Grid point 35 (33/100) ======================= q-point: ( 0.51 -0.51 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 1.015 0.776 0.000) 1.278 1.103 ( -0.142 1.083 0.000) 1.092 1.208 ( 1.658 -2.714 -0.000) 3.181 1.317 ( -2.264 -0.592 -0.000) 2.340 1.331 ( -1.907 3.392 0.000) 3.892 1.378 ( -1.899 -1.243 -0.000) 2.269 1.438 ( 0.402 -0.555 -0.000) 0.685 1.487 ( 6.358 -9.674 -0.000) 11.577 1.603 ( -4.951 11.798 0.000) 12.795 1.654 ( -0.217 1.119 0.000) 1.140 2.008 ( -0.110 -0.925 -0.000) 0.932 2.233 ( -1.409 -3.271 -0.000) 3.562 2.292 ( -0.157 -0.686 -0.000) 0.703 2.543 ( 1.067 1.085 0.000) 1.522 2.749 ( -1.988 -1.999 -0.000) 2.819 2.904 ( 0.511 -0.300 -0.000) 0.592 3.278 ( -1.895 -0.256 -0.000) 1.912 3.644 ( -1.408 -3.258 -0.000) 3.549 5.772 ( 0.594 -1.570 -0.000) 1.678 5.962 ( 0.515 -1.425 -0.000) 1.515 6.163 ( 0.513 2.103 0.000) 2.164 6.568 ( -0.372 -0.281 -0.000) 0.466 6.712 ( -0.259 0.212 0.000) 0.335 6.838 ( 0.657 2.102 0.000) 2.202 7.268 ( -0.507 -0.106 -0.000) 0.518 7.316 ( -0.365 -0.484 -0.000) 0.606 7.384 ( 0.272 0.094 0.000) 0.288 7.769 ( -0.245 0.646 0.000) 0.690 16.307 ( -0.126 0.441 0.000) 0.458 16.409 ( 0.000 -0.565 -0.000) 0.565 16.973 ( -0.307 0.400 0.000) 0.504 17.032 ( -0.493 0.052 -0.000) 0.496 17.402 ( -0.265 -0.302 -0.000) 0.402 17.703 ( 0.662 -1.418 -0.000) 1.565 17.744 ( 2.612 3.280 0.000) 4.193 17.960 ( 2.187 -3.682 -0.000) 4.282 ======================= Grid point 36 (34/100) ======================= q-point: (-0.35 -0.40 0.07) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -1.742 -1.913 -7.664) 8.089 1.097 ( -5.729 -2.123 -4.114) 7.366 1.147 ( 3.658 -5.995 -1.215) 7.128 1.257 ( -1.608 -0.576 4.150) 4.488 1.357 ( -2.933 3.945 -1.757) 5.220 1.384 ( -2.995 1.765 4.033) 5.324 1.452 ( -0.354 0.035 5.377) 5.389 1.476 ( 4.292 -5.010 2.313) 6.991 1.612 ( -2.025 6.749 -4.787) 8.518 1.822 ( -1.016 3.365 1.696) 3.902 1.976 ( -3.044 -1.032 -1.360) 3.490 2.050 ( -0.262 -4.216 0.508) 4.254 2.329 ( 2.159 1.695 1.507) 3.131 2.474 ( -10.410 -10.602 -0.908) 14.886 2.576 ( 0.563 -1.788 -0.246) 1.891 2.929 ( -0.787 0.086 0.701) 1.057 3.190 ( -2.462 0.054 -0.788) 2.585 3.607 ( 4.081 -0.206 0.650) 4.138 5.745 ( 2.270 -3.117 0.025) 3.856 5.956 ( 2.458 -1.293 -0.479) 2.818 6.210 ( -0.866 2.158 -0.310) 2.346 6.527 ( -1.535 -0.746 -0.574) 1.801 6.724 ( -1.834 0.425 1.864) 2.650 6.907 ( 0.479 1.748 -0.159) 1.820 7.234 ( -0.850 -1.741 0.178) 1.945 7.303 ( -0.369 1.475 -0.808) 1.722 7.404 ( 0.880 0.335 0.615) 1.125 7.786 ( -0.530 1.600 0.040) 1.686 16.313 ( -0.479 1.661 -0.901) 1.950 16.392 ( 0.164 -1.072 0.136) 1.093 16.983 ( -0.598 1.192 0.187) 1.347 17.022 ( -0.608 1.182 -0.303) 1.363 17.424 ( -0.776 -0.695 4.048) 4.180 17.670 ( 0.967 -3.962 0.427) 4.101 17.856 ( 4.108 -8.068 -2.540) 9.403 17.954 ( 7.496 5.419 -1.893) 9.441 ======================= Grid point 37 (35/100) ======================= q-point: (-0.21 -0.29 0.07) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -4.256 -5.650 -9.291) 11.677 0.777 ( -9.569 -2.090 -6.080) 11.528 1.073 ( 2.136 -5.811 1.985) 6.502 1.207 ( -3.654 -0.506 -10.246) 10.889 1.354 ( -10.201 6.748 1.216) 12.292 1.385 ( -1.886 -2.150 -2.693) 3.928 1.411 ( -1.982 2.130 2.718) 3.981 1.545 ( 2.185 -0.550 0.256) 2.267 1.660 ( -3.962 1.968 -0.018) 4.424 1.726 ( -3.841 -7.090 9.465) 12.434 1.852 ( -4.442 -3.212 -1.429) 5.665 1.974 ( -1.753 -8.403 0.712) 8.613 2.138 ( -2.237 -1.454 2.344) 3.551 2.491 ( 3.933 3.978 -1.436) 5.776 2.557 ( 1.720 -1.151 1.493) 2.552 2.844 ( -2.560 1.304 -1.991) 3.495 3.237 ( 0.611 1.942 1.791) 2.712 3.797 ( 7.743 3.043 0.850) 8.363 5.753 ( 4.022 -1.946 -0.058) 4.468 5.976 ( 3.019 -1.048 -0.966) 3.339 6.204 ( -2.417 1.323 -0.392) 2.783 6.449 ( -3.175 -1.192 -0.247) 3.401 6.735 ( -4.615 2.610 3.260) 6.224 6.892 ( -2.285 -2.180 1.510) 3.501 7.191 ( -0.262 -1.616 0.428) 1.692 7.340 ( 1.147 2.218 -0.513) 2.549 7.452 ( 1.081 0.639 0.697) 1.436 7.814 ( -0.402 1.742 0.094) 1.791 16.331 ( -0.426 1.671 0.099) 1.727 16.383 ( 0.436 0.088 -0.609) 0.754 16.991 ( -0.097 0.266 0.175) 0.333 17.084 ( 0.348 4.811 -0.026) 4.824 17.486 ( -0.775 -0.512 4.471) 4.567 17.572 ( 0.843 -9.464 0.675) 9.525 17.677 ( 1.823 -7.485 -1.175) 7.792 18.173 ( 12.524 4.214 -9.202) 16.102 ======================= Grid point 38 (36/100) ======================= q-point: (-0.07 -0.18 0.07) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( -5.714 -0.000 -7.537) 9.458 0.397 ( -12.193 0.000 -6.596) 13.863 0.671 ( -6.841 -0.000 -24.724) 25.653 1.091 ( -2.247 0.000 2.780) 3.575 1.165 ( -11.101 0.000 -1.188) 11.164 1.231 ( -3.513 -0.000 -2.367) 4.236 1.475 ( -1.081 0.000 2.217) 2.467 1.612 ( -1.443 0.000 4.327) 4.562 1.641 ( -13.087 0.000 16.961) 21.423 1.746 ( 4.379 0.000 2.996) 5.306 1.804 ( 1.489 -0.000 -3.251) 3.575 1.869 ( -1.611 0.000 1.188) 2.002 2.079 ( -2.441 0.000 -0.261) 2.455 2.559 ( -0.037 -0.000 -0.866) 0.867 2.578 ( 0.616 0.000 1.671) 1.781 2.912 ( 12.116 -0.000 -8.897) 15.031 3.277 ( -0.689 0.000 -0.219) 0.723 3.994 ( 5.496 -0.000 0.179) 5.499 5.816 ( 3.708 -0.000 -0.120) 3.710 6.008 ( 2.356 -0.000 0.388) 2.388 6.156 ( -3.370 0.000 -0.183) 3.375 6.356 ( -3.209 0.000 -0.187) 3.215 6.799 ( -16.362 0.000 16.936) 23.548 6.816 ( -0.426 0.000 -0.234) 0.486 7.172 ( -0.019 0.000 0.032) 0.037 7.394 ( 1.259 -0.000 0.168) 1.270 7.492 ( 1.011 -0.000 0.041) 1.012 7.843 ( 0.916 -0.000 -0.475) 1.032 16.349 ( 0.018 0.000 0.135) 0.136 16.392 ( 0.484 -0.000 -0.360) 0.603 17.009 ( 0.774 0.000 0.452) 0.897 17.189 ( 0.858 -0.000 -0.538) 1.013 17.369 ( -0.435 -0.000 -0.386) 0.581 17.549 ( -0.127 0.000 2.767) 2.770 17.622 ( 0.411 -0.000 0.147) 0.436 18.236 ( 26.001 -0.000 -27.055) 37.524 ======================= Grid point 39 (37/100) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.172 ( 0.000 8.029 0.000) 8.029 0.227 ( 0.000 11.192 0.000) 11.192 0.477 ( 0.000 21.680 0.000) 21.680 0.987 ( 0.000 0.146 0.000) 0.146 1.132 ( 0.000 3.154 0.000) 3.154 1.237 ( -0.000 -1.825 -0.000) 1.825 1.449 ( 0.000 1.487 0.000) 1.487 1.481 ( -0.000 -1.545 -0.000) 1.545 1.669 ( -0.000 -6.323 -0.000) 6.323 1.896 ( 0.000 8.547 0.000) 8.547 2.003 ( 0.000 6.255 0.000) 6.255 2.067 ( 0.000 2.995 0.000) 2.995 2.173 ( -0.000 -2.571 -0.000) 2.571 2.436 ( -0.000 -7.007 -0.000) 7.007 2.584 ( 0.000 2.900 0.000) 2.900 2.665 ( 0.000 3.102 0.000) 3.102 3.230 ( -0.000 -2.602 -0.000) 2.602 3.946 ( -0.000 -9.354 -0.000) 9.354 5.861 ( 0.000 0.333 0.000) 0.333 6.055 ( -0.000 -1.308 -0.000) 1.308 6.088 ( 0.000 4.146 0.000) 4.146 6.350 ( 0.000 2.840 0.000) 2.840 6.558 ( 0.000 3.177 0.000) 3.177 6.863 ( 0.000 1.099 0.000) 1.099 7.227 ( 0.000 0.781 0.000) 0.781 7.376 ( -0.000 -3.075 -0.000) 3.075 7.456 ( -0.000 -0.315 -0.000) 0.315 7.777 ( -0.000 -1.205 -0.000) 1.205 16.353 ( 0.000 0.254 0.000) 0.254 16.393 ( -0.000 -0.231 -0.000) 0.231 17.020 ( -0.000 -0.537 -0.000) 0.537 17.132 ( -0.000 -4.558 -0.000) 4.558 17.501 ( 0.000 0.112 0.000) 0.112 17.663 ( 0.000 0.063 0.000) 0.063 17.683 ( 0.000 5.958 0.000) 5.958 18.602 ( -0.000 -1.399 -0.000) 1.399 ======================= Grid point 41 (38/100) ======================= q-point: ( 0.35 0.15 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 4.469 2.407 1.564) 5.311 0.947 ( 8.704 5.284 3.806) 10.870 1.083 ( 8.375 -5.320 -2.833) 10.319 1.207 ( 1.310 -1.443 2.648) 3.288 1.308 ( -3.489 2.901 3.219) 5.563 1.365 ( -1.339 1.314 -2.185) 2.880 1.495 ( -0.194 -0.830 0.229) 0.883 1.516 ( 0.118 -1.890 0.396) 1.934 1.614 ( 0.878 1.934 1.358) 2.521 1.873 ( 0.433 2.285 -2.233) 3.224 1.942 ( -0.154 -2.861 -3.725) 4.700 2.132 ( 1.711 3.570 -1.634) 4.283 2.259 ( -0.841 -3.800 2.813) 4.802 2.503 ( 4.905 5.918 -0.392) 7.697 2.643 ( -1.055 1.913 0.008) 2.185 2.887 ( 2.842 1.316 0.809) 3.235 3.137 ( 2.235 -1.463 -0.653) 2.750 3.542 ( 3.865 -4.800 -0.322) 6.171 5.833 ( -1.843 0.848 -0.003) 2.029 5.982 ( -0.837 -0.403 0.362) 0.997 6.196 ( -1.129 0.417 0.009) 1.204 6.524 ( 0.629 1.188 0.098) 1.348 6.785 ( -0.901 4.002 -0.619) 4.149 6.870 ( -1.646 -3.321 0.332) 3.721 7.213 ( 2.030 -1.154 -0.083) 2.337 7.272 ( 0.960 0.488 -0.062) 1.078 7.427 ( -0.917 -0.269 -0.125) 0.964 7.742 ( 0.826 -0.811 0.053) 1.158 16.278 ( 0.387 -0.328 -0.397) 0.645 16.403 ( 0.147 0.290 0.259) 0.416 16.964 ( 0.096 -0.634 -0.321) 0.718 16.986 ( 0.900 -0.301 0.026) 0.949 17.561 ( -1.559 2.511 -3.939) 4.925 17.676 ( -1.014 -2.115 4.260) 4.863 17.897 ( -4.242 0.084 1.669) 4.559 18.155 ( -7.343 2.487 -1.525) 7.901 ======================= Grid point 42 (39/100) ======================= q-point: (-0.51 0.26 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 4.850 -3.635 1.688) 6.291 1.046 ( 5.621 -6.002 -2.123) 8.493 1.160 ( -1.466 -2.714 -2.865) 4.210 1.232 ( 3.132 0.034 2.947) 4.300 1.301 ( 3.496 2.288 1.502) 4.440 1.378 ( 0.581 1.112 0.224) 1.275 1.443 ( -1.329 1.558 -2.468) 3.207 1.467 ( 0.042 -0.606 -1.958) 2.050 1.577 ( 2.129 -5.100 -4.436) 7.087 1.852 ( -5.612 9.093 0.092) 10.686 2.031 ( 0.919 1.483 2.449) 3.006 2.201 ( 1.158 -2.853 2.095) 3.724 2.245 ( 1.230 0.257 0.915) 1.554 2.573 ( -0.689 -0.372 -0.380) 0.870 2.660 ( 4.458 -4.788 -0.114) 6.543 2.898 ( 1.312 -2.039 -2.064) 3.185 3.217 ( 2.720 1.318 2.050) 3.651 3.618 ( 2.647 1.385 0.210) 2.995 5.796 ( -1.588 -1.281 -0.003) 2.040 5.961 ( -0.513 -1.005 -0.204) 1.146 6.177 ( -1.124 0.650 0.335) 1.341 6.539 ( 0.644 -0.606 0.643) 1.094 6.779 ( -0.640 -0.492 -0.873) 1.189 6.830 ( -1.157 2.740 0.029) 2.974 7.253 ( 1.398 0.602 0.087) 1.525 7.298 ( 0.758 -0.617 0.624) 1.159 7.403 ( -0.983 0.340 -0.311) 1.086 7.758 ( 0.715 0.663 -0.002) 0.975 16.302 ( -0.063 0.798 1.201) 1.443 16.403 ( 0.273 -0.721 -0.143) 0.784 16.971 ( 0.235 0.818 0.086) 0.855 17.010 ( 1.062 0.082 0.242) 1.092 17.478 ( -1.329 1.389 -4.539) 4.929 17.684 ( -0.537 -1.591 2.784) 3.252 17.775 ( -3.054 -1.383 -2.198) 4.009 18.046 ( -6.780 -2.637 2.040) 7.556 ======================= Grid point 43 (40/100) ======================= q-point: (-0.37 0.37 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 4.413 -7.066 -0.000) 8.331 1.023 ( 7.573 -4.327 -0.000) 8.722 1.118 ( -0.222 -0.262 -0.000) 0.343 1.270 ( 0.939 -1.362 -0.000) 1.654 1.369 ( -2.114 1.130 0.000) 2.397 1.393 ( -1.353 0.155 -0.000) 1.362 1.444 ( -1.821 0.686 0.000) 1.945 1.484 ( 0.011 6.111 0.000) 6.111 1.520 ( 8.127 -3.382 -0.000) 8.803 1.971 ( -5.356 11.605 0.000) 12.782 2.044 ( -2.652 -0.364 -0.000) 2.677 2.150 ( -0.701 -6.039 -0.000) 6.080 2.255 ( 0.847 -1.665 -0.000) 1.868 2.556 ( 0.102 0.778 0.000) 0.785 2.643 ( 5.869 -6.300 -0.000) 8.610 2.840 ( 1.942 -3.102 -0.000) 3.660 3.304 ( 0.079 0.994 0.000) 0.997 3.550 ( -3.835 -6.777 -0.000) 7.787 5.713 ( -0.878 -3.674 -0.000) 3.777 5.909 ( -0.341 -1.977 -0.000) 2.006 6.217 ( 0.589 2.567 0.000) 2.634 6.553 ( 0.821 -0.676 -0.000) 1.064 6.779 ( -0.973 2.516 0.000) 2.698 6.901 ( -0.619 5.035 0.000) 5.073 7.263 ( -0.535 -1.369 -0.000) 1.469 7.311 ( 0.591 0.636 0.000) 0.868 7.392 ( -0.506 0.390 0.000) 0.639 7.791 ( 0.312 1.288 0.000) 1.325 16.336 ( -0.261 1.624 0.000) 1.645 16.383 ( 0.223 -1.325 -0.000) 1.343 17.000 ( -0.118 1.805 0.000) 1.809 17.033 ( 0.411 0.216 0.000) 0.465 17.420 ( -1.130 0.394 0.000) 1.197 17.664 ( -1.283 -2.962 -0.000) 3.228 17.747 ( 3.343 2.640 0.000) 4.260 17.826 ( -2.459 -9.407 -0.000) 9.723 ======================= Grid point 44 (41/100) ======================= q-point: (-0.22 -0.53 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 3.989 -5.505 -1.312) 6.924 0.990 ( -2.059 -3.287 -5.656) 6.858 1.144 ( 3.407 -2.176 3.288) 5.211 1.240 ( -3.593 -1.340 -2.799) 4.747 1.348 ( 0.982 1.488 3.726) 4.130 1.417 ( -1.828 0.689 3.160) 3.715 1.476 ( -1.735 0.808 5.109) 5.456 1.589 ( -0.869 6.293 -2.724) 6.913 1.670 ( 4.878 1.796 1.208) 5.337 1.900 ( -4.199 -1.163 -5.060) 6.677 1.910 ( -0.437 -6.032 -4.564) 7.577 2.146 ( -2.690 6.634 2.496) 7.581 2.299 ( 2.120 0.239 3.360) 3.980 2.505 ( -9.338 -6.427 -0.426) 11.344 2.531 ( -0.729 -2.539 -0.676) 2.727 2.908 ( 2.936 -0.182 4.096) 5.043 3.246 ( -2.685 0.225 -3.269) 4.236 3.384 ( 7.154 -5.903 0.223) 9.278 5.634 ( 1.110 -3.115 -0.012) 3.307 5.884 ( 1.265 -1.023 -0.213) 1.640 6.273 ( -0.183 1.691 0.065) 1.702 6.544 ( -0.745 -0.355 -0.050) 0.827 6.819 ( -1.461 2.635 0.712) 3.096 6.961 ( -2.700 2.471 0.542) 3.699 7.202 ( -0.627 -2.319 0.217) 2.412 7.332 ( 0.700 1.316 -1.742) 2.293 7.399 ( 0.288 0.293 0.373) 0.556 7.824 ( -0.114 1.169 0.340) 1.223 16.352 ( -0.126 0.125 -0.564) 0.591 16.374 ( 0.234 0.882 -0.190) 0.932 17.022 ( -1.018 0.491 -0.111) 1.136 17.067 ( 0.836 3.514 -0.448) 3.640 17.449 ( -1.778 0.311 4.498) 4.847 17.549 ( -0.128 -8.065 -0.027) 8.066 17.628 ( 0.712 -5.001 -0.205) 5.056 17.905 ( 7.361 3.409 -3.463) 8.820 ======================= Grid point 45 (42/100) ======================= q-point: (-0.08 -0.42 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -5.485 -0.000 -9.546) 11.009 0.943 ( -8.415 -0.000 -5.874) 10.262 0.952 ( 2.747 0.000 5.237) 5.914 1.291 ( -3.156 -0.000 -3.722) 4.880 1.360 ( -1.284 -0.000 -2.647) 2.942 1.453 ( 3.417 -0.000 -1.690) 3.812 1.575 ( -3.047 0.000 7.651) 8.235 1.577 ( -2.523 0.000 1.143) 2.770 1.684 ( -4.043 0.000 2.770) 4.901 1.779 ( 2.554 -0.000 -5.283) 5.868 1.841 ( 1.779 0.000 3.172) 3.637 2.054 ( -21.175 0.000 -0.046) 21.175 2.182 ( -2.957 0.000 0.502) 2.999 2.449 ( 5.465 -0.000 1.157) 5.586 2.507 ( 0.592 0.000 1.651) 1.754 2.909 ( -2.585 -0.000 -4.937) 5.573 3.234 ( 1.341 0.000 3.105) 3.382 3.575 ( 13.535 -0.000 0.227) 13.537 5.646 ( 3.377 -0.000 -0.022) 3.377 5.906 ( 2.466 -0.000 -0.431) 2.504 6.266 ( -1.777 0.000 -0.588) 1.871 6.501 ( -2.610 0.000 -0.164) 2.615 6.844 ( -0.522 0.000 -0.164) 0.547 6.953 ( -5.895 0.000 6.847) 9.035 7.172 ( -0.012 0.000 0.007) 0.014 7.334 ( 1.470 -0.000 -1.249) 1.929 7.433 ( 1.398 -0.000 0.520) 1.492 7.840 ( -0.243 0.000 0.120) 0.271 16.347 ( -0.023 0.000 0.088) 0.091 16.384 ( 0.271 -0.000 -0.572) 0.633 17.005 ( -0.937 0.000 0.186) 0.955 17.147 ( 1.582 -0.000 -0.688) 1.725 17.405 ( -0.712 0.000 -0.317) 0.780 17.513 ( -1.812 0.000 4.422) 4.778 17.591 ( 0.733 -0.000 0.139) 0.746 17.987 ( 9.370 -0.000 -10.257) 13.893 ======================= Grid point 47 (43/100) ======================= q-point: ( 0.20 -0.20 0.09) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -10.965 6.638 0.000) 12.817 0.538 ( -5.045 11.302 0.000) 12.377 0.923 ( -2.693 14.521 0.000) 14.768 1.096 ( -9.478 -1.560 -0.000) 9.605 1.208 ( 0.052 0.776 0.000) 0.777 1.216 ( -0.522 3.383 0.000) 3.423 1.430 ( 0.198 -3.104 -0.000) 3.110 1.490 ( -0.018 0.704 0.000) 0.704 1.554 ( 0.562 -3.613 -0.000) 3.656 2.078 ( 0.383 5.543 0.000) 5.556 2.105 ( 0.115 1.484 0.000) 1.489 2.113 ( -0.630 3.045 0.000) 3.110 2.241 ( 2.266 -8.831 -0.000) 9.117 2.256 ( -5.499 7.074 0.000) 8.960 2.639 ( 2.122 2.896 0.000) 3.590 2.741 ( -1.609 3.247 0.000) 3.623 3.174 ( -1.892 -3.838 -0.000) 4.279 3.712 ( -1.283 -12.503 -0.000) 12.568 5.848 ( 1.950 1.013 0.000) 2.198 6.006 ( 1.526 -0.845 -0.000) 1.745 6.180 ( -0.313 2.588 0.000) 2.607 6.442 ( -1.588 3.156 0.000) 3.533 6.701 ( -2.721 3.141 0.000) 4.156 6.905 ( -1.251 0.378 0.000) 1.307 7.252 ( -0.535 0.555 0.000) 0.771 7.280 ( 0.144 -4.521 -0.000) 4.523 7.442 ( 0.546 -0.458 -0.000) 0.713 7.751 ( -0.514 -1.522 -0.000) 1.607 16.366 ( -0.182 0.866 0.000) 0.885 16.372 ( 0.686 -1.100 -0.000) 1.296 17.001 ( 0.127 -0.777 -0.000) 0.787 17.029 ( 0.567 -3.646 -0.000) 3.690 17.485 ( 0.607 -1.128 -0.000) 1.281 17.686 ( 0.166 2.389 0.000) 2.395 17.793 ( 1.580 4.751 0.000) 5.007 18.399 ( 13.139 4.153 0.000) 13.780 ======================= Grid point 48 (44/100) ======================= q-point: ( 0.34 -0.09 0.09) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.000 5.914 3.876) 7.071 0.715 ( 0.000 8.172 -2.530) 8.555 0.908 ( -0.000 -2.266 -4.248) 4.815 1.203 ( 0.000 6.998 -0.433) 7.011 1.222 ( 0.000 2.189 7.176) 7.503 1.395 ( 0.000 -3.525 3.913) 5.267 1.491 ( 0.000 7.232 7.142) 10.164 1.507 ( -0.000 2.249 -2.905) 3.674 1.509 ( -0.000 -0.694 0.039) 0.695 1.891 ( -0.000 -4.763 -5.508) 7.281 2.046 ( -0.000 -8.072 -0.302) 8.078 2.137 ( -0.000 -0.008 -1.473) 1.473 2.258 ( 0.000 2.058 -0.238) 2.071 2.381 ( 0.000 7.684 -0.021) 7.684 2.737 ( -0.000 0.266 -0.198) 0.331 2.764 ( 0.000 3.215 0.039) 3.215 3.072 ( -0.000 -2.816 0.114) 2.819 3.441 ( -0.000 -7.863 -0.016) 7.863 5.878 ( 0.000 0.228 0.034) 0.231 6.003 ( -0.000 -0.308 -0.100) 0.324 6.222 ( 0.000 1.014 -0.014) 1.014 6.495 ( 0.000 1.716 0.467) 1.778 6.818 ( 0.000 5.846 0.152) 5.848 6.916 ( 0.000 0.785 0.107) 0.792 7.155 ( -0.000 -5.019 -0.130) 5.021 7.254 ( -0.000 0.397 -0.542) 0.672 7.443 ( 0.000 -0.415 0.348) 0.541 7.720 ( -0.000 -0.709 0.027) 0.710 16.306 ( -0.000 -1.295 -2.716) 3.009 16.393 ( 0.000 0.778 0.336) 0.847 16.965 ( -0.000 -1.348 0.034) 1.349 16.982 ( -0.000 -0.957 -0.622) 1.142 17.532 ( 0.000 -3.049 7.133) 7.757 17.738 ( -0.000 5.336 -4.915) 7.254 17.929 ( 0.000 2.302 3.985) 4.602 18.432 ( -0.000 -3.436 -4.347) 5.541 ======================= Grid point 50 (45/100) ======================= q-point: (-0.38 0.13 0.09) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 6.019 -7.959 -0.475) 9.990 0.750 ( 9.097 -5.958 -4.163) 11.644 1.074 ( 5.362 -6.525 -5.194) 9.914 1.181 ( -0.238 -1.141 -0.099) 1.170 1.266 ( 7.860 5.455 2.761) 9.958 1.344 ( 1.401 -4.617 -7.382) 8.819 1.447 ( -0.289 0.555 1.189) 1.343 1.488 ( 0.116 1.747 -2.664) 3.188 1.545 ( -0.959 3.301 -1.048) 3.593 2.019 ( 1.477 -0.756 7.795) 7.970 2.034 ( 1.397 -4.895 5.160) 7.249 2.126 ( 0.888 -1.981 1.087) 2.428 2.255 ( -2.493 5.575 -5.013) 7.901 2.334 ( 5.187 -9.365 1.714) 10.841 2.600 ( -1.627 -1.409 -0.162) 2.158 2.804 ( 2.020 -2.745 -2.461) 4.204 3.213 ( 2.022 2.895 1.125) 3.706 3.704 ( -1.527 7.485 0.790) 7.680 5.799 ( -2.741 -2.150 -0.045) 3.484 5.974 ( -2.008 -0.261 -0.573) 2.105 6.187 ( 0.616 -0.313 0.094) 0.698 6.482 ( 1.977 -2.062 -0.002) 2.856 6.745 ( 2.120 -0.125 0.703) 2.238 6.919 ( 0.377 1.728 0.588) 1.864 7.249 ( 0.935 -0.724 1.489) 1.901 7.278 ( -0.100 2.290 -0.145) 2.297 7.435 ( -0.972 0.734 -0.524) 1.326 7.769 ( 0.737 1.707 -0.286) 1.881 16.326 ( -0.085 1.136 2.211) 2.487 16.379 ( 0.122 -0.883 -0.627) 1.090 16.992 ( 0.034 0.442 0.503) 0.670 17.015 ( 0.012 2.616 0.421) 2.649 17.530 ( -1.368 0.064 -3.611) 3.861 17.664 ( 0.186 -0.436 1.119) 1.215 17.781 ( -2.833 -4.284 -2.998) 5.947 18.112 ( -11.540 -7.628 0.908) 13.863 ======================= Grid point 51 (46/100) ======================= q-point: (-0.24 0.24 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 6.094 -10.124 -0.000) 11.817 0.737 ( 10.110 -3.578 -0.000) 10.725 1.136 ( 5.619 -0.703 0.000) 5.663 1.161 ( 6.978 -3.823 -0.000) 7.957 1.219 ( 2.202 -1.422 -0.000) 2.621 1.444 ( -2.018 1.358 0.000) 2.433 1.510 ( -1.431 4.189 0.000) 4.426 1.568 ( -3.661 4.586 0.000) 5.868 1.615 ( 2.265 8.093 0.000) 8.404 2.020 ( 0.051 -6.301 -0.000) 6.302 2.046 ( -1.857 -3.680 -0.000) 4.122 2.139 ( 12.916 -4.549 -0.000) 13.694 2.277 ( 4.523 -7.115 -0.000) 8.431 2.291 ( -4.061 8.735 0.000) 9.633 2.562 ( -0.399 -0.460 -0.000) 0.608 2.709 ( 2.151 -4.631 -0.000) 5.106 3.317 ( 1.394 1.485 0.000) 2.037 3.617 ( -11.459 -2.465 -0.000) 11.721 5.678 ( -2.985 -2.753 -0.000) 4.060 5.906 ( -2.054 -0.773 -0.000) 2.194 6.234 ( 1.606 1.231 0.000) 2.023 6.505 ( 2.470 -0.687 -0.000) 2.564 6.821 ( 0.705 1.649 0.000) 1.793 7.054 ( -0.441 6.894 0.000) 6.908 7.239 ( -0.986 -2.080 -0.000) 2.302 7.336 ( 0.061 2.418 0.000) 2.419 7.416 ( -0.941 0.323 0.000) 0.995 7.806 ( 0.619 0.968 0.000) 1.149 16.357 ( 0.078 -0.721 -0.000) 0.725 16.375 ( -0.031 1.444 0.000) 1.444 17.025 ( 0.940 1.284 0.000) 1.591 17.073 ( -0.997 3.182 0.000) 3.335 17.455 ( -1.292 0.318 0.000) 1.331 17.600 ( -2.549 -10.246 -0.000) 10.558 17.654 ( -2.481 -8.356 -0.000) 8.717 17.723 ( 2.838 1.160 0.000) 3.066 ======================= Grid point 52 (47/100) ======================= q-point: (-0.10 0.35 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 6.583 -0.000 2.516) 7.048 0.974 ( 8.023 0.000 6.338) 10.225 1.019 ( -2.926 -0.000 -6.889) 7.485 1.320 ( 2.142 0.000 4.303) 4.806 1.344 ( -3.437 -0.000 -3.781) 5.109 1.385 ( 5.454 -0.000 2.351) 5.939 1.563 ( 1.141 0.000 4.942) 5.072 1.589 ( -4.715 0.000 5.103) 6.948 1.766 ( 3.158 -0.000 -4.481) 5.482 1.793 ( -2.481 -0.000 -6.887) 7.320 1.912 ( -1.671 -0.000 -3.932) 4.272 2.228 ( 1.656 -0.000 0.750) 1.818 2.349 ( -4.131 0.000 1.021) 4.255 2.428 ( 12.326 -0.000 -0.052) 12.327 2.508 ( -1.246 0.000 -0.367) 1.299 2.825 ( 3.911 0.000 7.373) 8.346 3.293 ( -1.220 -0.000 -4.224) 4.397 3.318 ( -9.683 0.000 -0.071) 9.683 5.598 ( -1.224 0.000 -0.003) 1.224 5.868 ( -0.734 0.000 -0.021) 0.734 6.282 ( 0.974 0.000 0.581) 1.134 6.537 ( 1.027 -0.000 0.043) 1.028 6.850 ( 0.302 -0.000 0.104) 0.319 7.085 ( -3.257 0.000 -1.296) 3.506 7.173 ( -0.000 -0.000 -0.054) 0.054 7.329 ( 0.795 -0.000 -2.510) 2.633 7.409 ( -0.910 0.000 0.242) 0.942 7.837 ( 0.160 0.000 0.653) 0.672 16.347 ( -0.040 0.000 -0.017) 0.043 16.388 ( 0.221 -0.000 -0.686) 0.721 17.035 ( 0.280 -0.000 -0.854) 0.899 17.118 ( -0.254 -0.000 -0.202) 0.325 17.413 ( 0.520 -0.000 0.166) 0.546 17.506 ( -2.370 0.000 5.618) 6.097 17.582 ( -0.421 0.000 -0.122) 0.439 17.816 ( 4.220 -0.000 -0.875) 4.310 ======================= Grid point 54 (48/100) ======================= q-point: ( 0.18 -0.43 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -5.650 7.889 1.105) 9.766 0.921 ( -8.005 5.452 -4.987) 10.894 1.121 ( 1.230 1.159 -0.070) 1.692 1.225 ( -4.135 0.903 -0.389) 4.250 1.379 ( -3.056 -1.550 -1.659) 3.807 1.406 ( -4.229 -0.662 -2.329) 4.873 1.446 ( -0.437 -0.578 -1.824) 1.963 1.463 ( 2.155 -0.676 0.291) 2.278 1.517 ( 1.348 -1.949 -2.058) 3.139 2.018 ( 2.090 -1.684 6.441) 6.978 2.054 ( 0.317 -0.945 3.768) 3.898 2.127 ( 0.553 0.407 0.439) 0.815 2.250 ( -1.841 -0.401 -3.261) 3.766 2.473 ( -8.419 10.556 0.959) 13.536 2.574 ( 0.911 0.667 -0.474) 1.224 2.843 ( -1.908 2.818 -3.474) 4.863 3.250 ( -1.506 -1.715 2.518) 3.398 3.640 ( 4.507 -0.089 0.620) 4.550 5.746 ( 2.241 3.156 0.012) 3.870 5.934 ( 1.748 1.394 -0.376) 2.267 6.202 ( -0.811 -1.652 -0.016) 1.841 6.521 ( -1.698 0.859 0.272) 1.922 6.780 ( -1.305 -1.208 0.161) 1.786 6.913 ( 0.938 -4.370 0.657) 4.518 7.270 ( -0.621 1.805 1.098) 2.202 7.277 ( -0.361 -1.531 0.182) 1.583 7.413 ( 1.097 -0.608 -0.370) 1.308 7.783 ( -0.639 -1.535 -0.226) 1.678 16.325 ( 0.032 -1.356 1.415) 1.961 16.382 ( -0.180 1.090 -0.387) 1.171 16.996 ( -0.300 -1.150 0.326) 1.233 17.019 ( -0.380 -1.191 0.250) 1.275 17.500 ( 1.519 -0.685 -3.886) 4.228 17.677 ( -1.169 -0.368 1.686) 2.085 17.723 ( 2.692 3.468 -2.094) 4.864 17.918 ( 7.210 8.749 0.455) 11.346 ======================= Grid point 55 (49/100) ======================= q-point: ( 0.33 -0.33 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -9.113 7.078 0.000) 11.539 0.882 ( -5.248 9.926 0.000) 11.228 1.086 ( -0.957 0.875 0.000) 1.297 1.203 ( -7.053 -3.936 -0.000) 8.077 1.268 ( 0.044 0.199 0.000) 0.204 1.371 ( -0.509 -0.533 -0.000) 0.737 1.394 ( -2.380 9.724 0.000) 10.011 1.470 ( 1.692 -0.796 -0.000) 1.870 1.488 ( 1.040 -1.197 -0.000) 1.585 1.951 ( 4.314 -10.498 -0.000) 11.350 2.057 ( -1.627 -3.065 -0.000) 3.470 2.184 ( -1.837 0.074 -0.000) 1.839 2.234 ( -0.512 4.410 0.000) 4.439 2.550 ( -5.705 5.848 0.000) 8.170 2.618 ( 3.018 0.713 0.000) 3.101 2.849 ( -1.513 2.989 0.000) 3.350 3.164 ( -3.849 -2.425 -0.000) 4.550 3.548 ( -3.944 -5.734 -0.000) 6.959 5.832 ( 1.812 0.857 0.000) 2.005 5.973 ( 0.924 0.378 0.000) 0.998 6.206 ( 1.081 0.644 0.000) 1.258 6.521 ( -1.317 1.208 0.000) 1.787 6.790 ( 0.895 3.494 0.000) 3.606 6.861 ( 1.948 -3.785 -0.000) 4.256 7.219 ( -2.026 -1.533 -0.000) 2.541 7.287 ( -0.985 0.263 0.000) 1.020 7.417 ( 0.900 -0.350 -0.000) 0.965 7.741 ( -0.852 -0.590 -0.000) 1.037 16.327 ( 0.567 -1.412 -0.000) 1.522 16.394 ( -0.337 0.976 0.000) 1.033 16.969 ( -0.061 -1.441 -0.000) 1.442 16.994 ( -0.720 -0.295 -0.000) 0.778 17.437 ( 0.571 -1.839 -0.000) 1.926 17.750 ( 1.840 5.120 0.000) 5.440 17.804 ( 2.869 0.727 0.000) 2.960 18.238 ( 8.934 0.828 0.000) 8.973 ======================= Grid point 56 (50/100) ======================= q-point: (-0.53 -0.22 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -10.712 4.294 0.871) 11.574 0.854 ( -1.416 2.910 -8.592) 9.181 0.927 ( -5.695 -2.459 -4.263) 7.527 1.264 ( 1.490 -0.879 0.999) 1.998 1.302 ( -0.007 5.152 3.419) 6.183 1.371 ( -1.943 0.768 5.957) 6.313 1.466 ( 3.602 -2.608 -2.255) 4.986 1.496 ( 1.083 0.503 1.427) 1.861 1.598 ( -2.080 1.192 0.420) 2.434 1.844 ( 0.777 -8.316 2.150) 8.624 1.892 ( -2.150 1.193 -0.371) 2.486 2.083 ( -1.681 -4.794 -0.867) 5.153 2.336 ( 1.714 4.872 -1.289) 5.323 2.420 ( -3.295 -7.240 -0.677) 7.983 2.677 ( 2.525 -1.741 0.252) 3.077 2.825 ( -3.760 -1.798 -0.112) 4.170 3.091 ( -1.268 2.360 0.183) 2.686 3.468 ( -2.582 6.996 0.065) 7.457 5.866 ( 1.257 -0.318 -0.012) 1.297 6.007 ( 0.770 1.422 -0.414) 1.670 6.217 ( 0.472 -1.008 -0.185) 1.128 6.506 ( -0.807 -1.345 0.275) 1.592 6.808 ( 1.616 -5.582 0.043) 5.812 6.904 ( 1.384 1.674 0.005) 2.172 7.172 ( -1.900 3.008 -0.019) 3.558 7.257 ( -0.780 -0.757 -0.283) 1.123 7.434 ( 0.510 0.002 0.506) 0.718 7.729 ( -0.529 0.985 -0.114) 1.124 16.283 ( -0.194 -0.595 -1.451) 1.580 16.406 ( -0.011 0.185 -0.055) 0.194 16.953 ( -0.123 0.176 0.462) 0.510 16.977 ( -0.374 0.272 -0.289) 0.546 17.459 ( 0.220 -3.002 5.773) 6.511 17.796 ( 1.368 -0.659 -3.124) 3.473 17.986 ( 3.009 7.345 0.337) 7.944 18.278 ( 4.436 -6.218 -1.063) 7.712 ======================= Grid point 58 (51/100) ======================= q-point: (-0.39 -0.11 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -0.000 -4.092 -8.146) 9.116 0.638 ( -0.000 -5.140 -8.294) 9.757 0.882 ( 0.000 2.650 3.252) 4.195 1.192 ( -0.000 -2.215 -11.002) 11.223 1.279 ( -0.000 -5.840 -3.871) 7.006 1.354 ( 0.000 -3.074 6.189) 6.910 1.478 ( -0.000 -4.785 -3.449) 5.898 1.501 ( -0.000 -0.409 -2.024) 2.065 1.569 ( -0.000 3.324 -2.313) 4.050 1.754 ( 0.000 -3.780 9.546) 10.267 1.935 ( 0.000 -6.152 5.026) 7.944 2.074 ( 0.000 2.294 3.872) 4.500 2.146 ( -0.000 -11.847 -0.401) 11.853 2.465 ( -0.000 8.341 -3.917) 9.215 2.675 ( -0.000 -4.445 -0.228) 4.451 2.710 ( 0.000 0.423 2.046) 2.089 3.164 ( 0.000 4.408 -0.404) 4.427 3.689 ( 0.000 13.176 0.111) 13.177 5.873 ( -0.000 -0.344 -0.132) 0.368 6.040 ( -0.000 2.290 -1.188) 2.580 6.174 ( -0.000 -3.465 0.089) 3.466 6.441 ( -0.000 -3.643 -0.082) 3.644 6.676 ( -0.000 -6.559 -0.407) 6.571 6.893 ( -0.000 -1.776 -0.216) 1.789 7.220 ( -0.000 -1.564 0.316) 1.595 7.275 ( 0.000 5.519 0.267) 5.525 7.458 ( 0.000 0.719 0.469) 0.858 7.756 ( 0.000 2.146 -0.181) 2.154 16.280 ( 0.000 1.163 1.035) 1.557 16.396 ( -0.000 -0.251 -0.780) 0.819 16.982 ( 0.000 0.866 0.601) 1.054 17.006 ( 0.000 2.868 0.771) 2.970 17.516 ( 0.000 -3.008 5.530) 6.296 17.709 ( -0.000 -2.632 -2.418) 3.574 17.951 ( -0.000 -6.884 -5.662) 8.913 18.384 ( 0.000 6.098 4.563) 7.616 ======================= Grid point 60 (52/100) ======================= q-point: (-0.11 0.11 0.11) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 7.869 -0.000 0.000) 7.869 0.477 ( 11.251 -0.000 0.000) 11.251 0.768 ( 17.495 -0.000 0.000) 17.495 1.148 ( 2.341 -0.000 0.000) 2.341 1.168 ( -0.706 0.000 -0.000) 0.706 1.491 ( -0.886 0.000 -0.000) 0.886 1.581 ( 19.880 -0.000 0.000) 19.880 1.668 ( -4.703 0.000 -0.000) 4.703 1.708 ( 4.542 -0.000 0.000) 4.542 1.717 ( -3.224 0.000 -0.000) 3.224 1.917 ( 1.046 -0.000 0.000) 1.046 2.016 ( -1.430 0.000 -0.000) 1.430 2.192 ( 1.351 -0.000 0.000) 1.351 2.477 ( -2.820 0.000 -0.000) 2.820 2.575 ( -1.249 0.000 -0.000) 1.249 2.588 ( 1.967 -0.000 0.000) 1.967 3.302 ( 1.732 -0.000 0.000) 1.732 3.832 ( -10.406 0.000 -0.000) 10.406 5.727 ( -4.451 0.000 -0.000) 4.451 5.952 ( -3.035 0.000 -0.000) 3.035 6.208 ( 2.229 -0.000 0.000) 2.229 6.429 ( 3.740 -0.000 0.000) 3.740 6.825 ( 0.669 -0.000 0.000) 0.669 7.173 ( 0.032 -0.000 0.000) 0.032 7.231 ( -1.468 0.000 -0.000) 1.468 7.388 ( -1.202 0.000 -0.000) 1.202 7.439 ( -0.901 0.000 -0.000) 0.901 7.805 ( 0.585 -0.000 0.000) 0.585 16.350 ( -0.049 0.000 -0.000) 0.049 16.393 ( -0.013 0.000 -0.000) 0.013 17.035 ( 0.443 -0.000 0.000) 0.443 17.161 ( -1.304 0.000 -0.000) 1.304 17.378 ( 0.781 -0.000 0.000) 0.781 17.480 ( -0.880 0.000 -0.000) 0.880 17.612 ( -0.702 0.000 -0.000) 0.702 17.689 ( 1.491 -0.000 0.000) 1.491 ======================= Grid point 62 (53/100) ======================= q-point: ( 0.17 0.33 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 2.682 5.301 1.149) 6.051 1.058 ( -2.464 4.431 -0.045) 5.070 1.169 ( 6.750 2.411 2.680) 7.652 1.308 ( -0.566 -2.338 2.230) 3.280 1.342 ( -2.656 0.146 -3.957) 4.768 1.403 ( -1.333 -2.315 0.467) 2.712 1.470 ( 0.803 -0.107 0.312) 0.868 1.523 ( -0.101 -1.018 0.827) 1.315 1.601 ( 2.686 -2.630 1.174) 3.938 1.852 ( -1.559 -2.750 -2.553) 4.063 2.007 ( 0.902 6.297 -0.573) 6.387 2.102 ( -0.034 -2.403 -1.343) 2.753 2.306 ( -0.150 -1.580 0.749) 1.755 2.560 ( -0.075 1.276 -0.113) 1.283 2.640 ( 5.196 6.247 0.408) 8.136 2.949 ( 0.895 0.347 1.249) 1.575 3.212 ( 0.550 0.182 -0.910) 1.079 3.536 ( -3.147 6.723 -0.433) 7.435 5.712 ( -0.861 3.686 -0.017) 3.785 5.912 ( -0.877 2.012 0.200) 2.204 6.219 ( 0.398 -2.994 0.118) 3.023 6.542 ( 0.626 -0.364 0.050) 0.726 6.797 ( 1.132 -1.197 -0.875) 1.866 6.885 ( -0.804 -4.219 0.166) 4.298 7.264 ( 0.640 2.070 -0.748) 2.292 7.287 ( -0.056 -0.545 0.694) 0.884 7.395 ( -0.588 -0.456 -0.112) 0.752 7.795 ( 0.231 -1.598 0.014) 1.615 16.311 ( 0.168 -1.516 -0.091) 1.528 16.389 ( -0.011 1.135 0.094) 1.139 16.998 ( 0.283 -1.674 -0.148) 1.704 17.026 ( 0.229 -0.154 0.102) 0.294 17.513 ( 0.137 -0.539 -1.303) 1.417 17.675 ( 1.071 1.201 -0.954) 1.871 17.718 ( -2.744 2.406 2.897) 4.660 17.814 ( -2.721 4.608 0.282) 5.359 ======================= Grid point 63 (54/100) ======================= q-point: ( 0.31 -0.56 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -1.756 2.281 -0.014) 2.878 1.114 ( -1.084 0.608 -2.567) 2.852 1.152 ( -1.469 3.659 1.075) 4.086 1.303 ( -2.022 0.421 3.699) 4.236 1.339 ( -2.656 -2.515 0.607) 3.708 1.393 ( 3.031 0.957 -1.630) 3.572 1.413 ( -1.957 1.137 -1.054) 2.497 1.475 ( -0.453 0.815 -2.743) 2.897 1.613 ( 0.018 0.363 0.300) 0.471 1.747 ( 3.490 -6.981 -2.408) 8.168 2.039 ( 0.096 -0.851 -0.797) 1.169 2.209 ( 0.499 4.332 3.077) 5.337 2.268 ( -1.026 -1.743 1.522) 2.531 2.559 ( 0.362 -0.117 -1.570) 1.616 2.739 ( -2.469 2.649 0.254) 3.630 2.919 ( -0.760 1.160 -2.478) 2.840 3.256 ( -0.913 -0.409 2.632) 2.816 3.650 ( -0.545 2.519 0.311) 2.596 5.773 ( 0.640 1.548 -0.003) 1.675 5.956 ( 0.030 1.832 -0.026) 1.832 6.160 ( 0.439 -2.040 0.206) 2.097 6.547 ( -0.194 -0.064 1.302) 1.318 6.761 ( 1.011 -1.219 -2.293) 2.786 6.822 ( -0.232 -1.374 0.636) 1.532 7.272 ( -0.429 -0.202 -0.172) 0.504 7.309 ( -0.320 0.679 0.676) 1.010 7.387 ( 0.502 -0.239 -0.124) 0.570 7.769 ( -0.280 -0.657 0.009) 0.714 16.300 ( 0.082 -0.636 0.824) 1.044 16.408 ( -0.163 0.660 -0.053) 0.682 16.975 ( -0.108 -0.581 0.012) 0.591 17.028 ( -0.545 0.033 0.240) 0.597 17.455 ( 0.836 -0.617 -3.746) 3.888 17.685 ( -0.622 -0.440 2.384) 2.503 17.728 ( 1.287 1.177 -1.701) 2.436 17.946 ( 2.676 3.105 1.700) 4.438 ======================= Grid point 64 (55/100) ======================= q-point: ( 0.45 -0.45 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 1.065 2.056 0.000) 2.315 1.089 ( -1.114 2.475 0.000) 2.714 1.201 ( -3.752 2.820 0.000) 4.693 1.261 ( -4.957 0.111 -0.000) 4.959 1.262 ( -2.760 -1.362 -0.000) 3.078 1.356 ( 0.828 -4.555 -0.000) 4.629 1.449 ( 0.651 -0.998 -0.000) 1.191 1.514 ( -3.289 9.234 0.000) 9.802 1.616 ( -2.465 4.799 0.000) 5.395 1.625 ( 6.142 -8.645 -0.000) 10.604 2.018 ( 0.407 -2.021 -0.000) 2.061 2.192 ( -2.462 -3.780 -0.000) 4.511 2.291 ( 0.238 0.666 0.000) 0.707 2.576 ( 2.032 0.739 0.000) 2.163 2.664 ( -5.952 -4.704 -0.000) 7.587 2.909 ( -0.106 0.834 0.000) 0.841 3.215 ( -3.978 -0.876 -0.000) 4.074 3.599 ( -2.873 -0.112 -0.000) 2.875 5.795 ( 1.593 -1.343 -0.000) 2.084 5.975 ( 0.714 0.122 0.000) 0.724 6.182 ( 1.238 0.714 0.000) 1.429 6.552 ( -1.114 -0.377 -0.000) 1.176 6.723 ( 1.288 -2.268 -0.000) 2.608 6.854 ( 0.923 2.915 0.000) 3.057 7.249 ( -1.300 0.036 -0.000) 1.300 7.303 ( -0.918 -0.464 -0.000) 1.029 7.395 ( 0.778 -0.023 0.000) 0.778 7.760 ( -0.654 0.740 0.000) 0.988 16.305 ( -0.077 0.057 0.000) 0.096 16.408 ( -0.115 -0.327 -0.000) 0.347 16.964 ( -0.503 0.236 0.000) 0.556 17.014 ( -1.080 0.200 -0.000) 1.099 17.399 ( -0.130 -1.112 -0.000) 1.120 17.732 ( 2.031 -2.088 -0.000) 2.913 17.815 ( 4.198 6.389 0.000) 7.644 18.046 ( 5.762 -4.684 -0.000) 7.426 ======================= Grid point 65 (56/100) ======================= q-point: (-0.41 -0.34 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -1.419 -2.012 -10.280) 10.570 0.961 ( -7.304 -2.971 -6.616) 10.292 1.170 ( -10.116 5.652 0.931) 11.625 1.206 ( 0.303 -2.211 4.108) 4.675 1.256 ( 0.689 -6.334 0.096) 6.373 1.378 ( 0.653 0.593 0.052) 0.883 1.430 ( -1.374 -0.860 7.384) 7.560 1.551 ( 1.917 -1.264 0.574) 2.367 1.595 ( 0.417 2.880 -1.628) 3.335 1.764 ( -4.460 0.752 1.588) 4.794 1.929 ( -1.494 -1.925 -3.613) 4.358 2.039 ( -0.973 -2.266 1.492) 2.882 2.270 ( -7.424 -12.946 0.474) 14.931 2.398 ( 3.602 4.007 0.571) 5.418 2.592 ( 1.010 -2.554 -0.158) 2.751 2.872 ( -4.642 -1.370 -0.553) 4.871 3.162 ( -0.283 2.045 0.827) 2.223 3.670 ( 1.894 6.731 0.554) 7.015 5.799 ( 2.856 -2.086 0.016) 3.536 6.009 ( 2.502 0.364 -0.771) 2.644 6.191 ( -0.919 0.022 -0.233) 0.948 6.491 ( -1.924 -1.949 -0.341) 2.759 6.695 ( -0.967 -2.209 1.171) 2.680 6.911 ( -0.119 -0.033 -0.028) 0.127 7.220 ( -0.446 -1.209 0.035) 1.289 7.293 ( -0.653 2.653 -0.486) 2.775 7.423 ( 0.853 0.315 0.843) 1.240 7.774 ( -0.614 1.779 -0.039) 1.882 16.302 ( -0.567 1.643 -1.113) 2.063 16.396 ( 0.207 -0.852 0.200) 0.900 16.973 ( -0.347 0.999 0.327) 1.107 17.010 ( -0.575 1.928 -0.168) 2.019 17.412 ( -0.463 -1.448 4.384) 4.640 17.695 ( 1.364 -4.756 0.167) 4.951 17.946 ( 4.379 -9.668 -3.038) 11.040 18.117 ( 8.051 8.101 -0.991) 11.465 ======================= Grid point 66 (57/100) ======================= q-point: (-0.27 -0.23 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -2.443 -6.402 -11.153) 13.090 0.581 ( -8.725 -2.855 -8.154) 12.279 1.072 ( -9.371 1.328 1.837) 9.641 1.119 ( -1.632 -2.851 -3.732) 4.971 1.168 ( -1.269 -1.616 -9.736) 9.950 1.352 ( -3.145 0.379 4.599) 5.585 1.370 ( -1.064 -4.212 -5.289) 6.844 1.493 ( -3.799 -3.582 -0.350) 5.233 1.617 ( -1.491 -3.767 7.283) 8.334 1.672 ( -0.630 -3.417 6.473) 7.346 1.837 ( 1.284 0.117 -1.244) 1.792 1.957 ( -0.760 -6.207 -0.576) 6.279 2.102 ( -1.196 -1.036 1.591) 2.244 2.537 ( 1.018 0.445 0.277) 1.145 2.594 ( 0.862 -0.951 -0.530) 1.389 2.824 ( 0.833 6.728 2.486) 7.220 3.244 ( 0.063 2.562 0.284) 2.578 3.910 ( 3.288 7.370 0.619) 8.094 5.830 ( 3.174 -0.898 -0.137) 3.302 6.035 ( 2.738 -1.280 -1.215) 3.258 6.150 ( -2.868 0.652 -0.454) 2.976 6.389 ( -2.372 -2.414 -0.244) 3.393 6.629 ( -4.964 -0.969 1.704) 5.337 6.858 ( -1.053 -2.464 0.153) 2.684 7.188 ( -0.088 -1.387 0.257) 1.414 7.361 ( 0.759 2.834 0.056) 2.935 7.469 ( 0.542 0.727 0.911) 1.285 7.807 ( -0.236 2.063 0.212) 2.088 16.323 ( -0.280 2.072 0.120) 2.094 16.391 ( 0.356 0.369 -0.746) 0.905 16.996 ( 0.444 0.588 0.378) 0.829 17.090 ( 0.190 5.268 0.233) 5.276 17.475 ( -0.327 -1.009 4.871) 4.986 17.589 ( 0.657 -9.304 0.660) 9.350 17.710 ( 1.241 -9.758 -1.548) 9.957 18.437 ( 11.895 7.242 -4.524) 14.643 ======================= Grid point 67 (58/100) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.141 ( -0.000 -0.000 -10.912) 10.912 0.219 ( -0.000 -0.000 -10.981) 10.981 0.604 ( -0.000 -0.000 -29.438) 29.438 0.975 ( 0.000 0.000 0.819) 0.819 1.106 ( 0.000 0.000 1.759) 1.759 1.216 ( -0.000 -0.000 -3.481) 3.481 1.385 ( 0.000 0.000 4.217) 4.217 1.475 ( 0.000 0.000 2.351) 2.351 1.598 ( 0.000 0.000 4.362) 4.362 1.817 ( 0.000 0.000 6.285) 6.285 1.820 ( -0.000 -0.000 -3.155) 3.155 1.829 ( -0.000 -0.000 -2.453) 2.453 2.052 ( -0.000 -0.000 -1.032) 1.032 2.556 ( -0.000 -0.000 -0.384) 0.384 2.585 ( 0.000 0.000 1.733) 1.733 3.121 ( 0.000 0.000 4.562) 4.562 3.263 ( -0.000 -0.000 -0.390) 0.390 4.051 ( 0.000 0.000 0.175) 0.175 5.859 ( -0.000 -0.000 -0.155) 0.155 6.036 ( 0.000 0.000 0.074) 0.074 6.088 ( -0.000 -0.000 -1.667) 1.667 6.319 ( -0.000 -0.000 -0.183) 0.183 6.529 ( -0.000 -0.000 -0.364) 0.364 6.811 ( -0.000 -0.000 -0.240) 0.240 7.171 ( 0.000 0.000 0.028) 0.028 7.407 ( 0.000 0.000 0.211) 0.211 7.503 ( 0.000 0.000 0.541) 0.541 7.857 ( 0.000 0.000 1.094) 1.094 16.349 ( 0.000 0.000 0.149) 0.149 16.399 ( -0.000 -0.000 -0.498) 0.498 17.022 ( 0.000 0.000 0.339) 0.339 17.198 ( -0.000 -0.000 -0.571) 0.571 17.365 ( -0.000 -0.000 -0.395) 0.395 17.547 ( 0.000 0.000 3.270) 3.270 17.626 ( 0.000 0.000 0.141) 0.141 18.712 ( 0.000 0.000 0.405) 0.405 ======================= Grid point 70 (59/100) ======================= q-point: ( 0.30 0.20 0.13) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 4.954 3.439 0.066) 6.031 1.092 ( 5.581 3.506 2.696) 7.121 1.199 ( 1.030 -2.649 0.357) 2.865 1.216 ( -0.538 1.653 2.076) 2.708 1.284 ( 1.421 -3.543 -0.368) 3.835 1.359 ( 2.263 -0.475 -0.541) 2.374 1.497 ( 0.489 -0.170 0.013) 0.518 1.506 ( -1.717 -0.431 1.258) 2.172 1.608 ( -1.191 2.592 -0.864) 2.981 1.832 ( -2.984 -2.317 -1.977) 4.264 1.987 ( 3.239 -0.490 -1.354) 3.545 2.157 ( 0.662 4.135 -1.557) 4.468 2.253 ( 0.073 -3.071 1.813) 3.567 2.573 ( 1.007 1.073 -0.073) 1.473 2.666 ( 3.688 4.244 0.185) 5.626 2.935 ( 1.787 0.702 0.888) 2.115 3.182 ( 2.075 -0.432 -0.702) 2.232 3.611 ( 2.595 -0.725 -0.401) 2.724 5.796 ( -1.595 1.316 -0.022) 2.068 5.967 ( -0.646 0.575 0.308) 0.918 6.172 ( -1.036 -0.804 0.010) 1.311 6.531 ( 0.149 0.444 0.051) 0.472 6.778 ( 0.152 1.764 -1.136) 2.104 6.839 ( -1.416 -3.106 0.773) 3.500 7.251 ( 1.552 -0.341 -0.118) 1.594 7.290 ( 0.714 0.625 0.017) 0.949 7.406 ( -1.068 -0.237 -0.095) 1.098 7.758 ( 0.699 -0.749 0.023) 1.024 16.285 ( 0.309 -0.440 -0.210) 0.577 16.406 ( 0.172 0.444 0.146) 0.499 16.968 ( 0.339 -0.543 -0.166) 0.661 17.007 ( 1.071 -0.130 0.041) 1.080 17.529 ( -1.495 0.920 -2.044) 2.694 17.659 ( -0.612 -1.524 2.411) 2.917 17.812 ( -3.788 0.517 0.867) 3.921 18.011 ( -6.162 3.051 -0.628) 6.904 ======================= Grid point 72 (60/100) ======================= q-point: (-0.42 0.42 0.13) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 3.341 -4.230 -0.000) 5.390 1.125 ( 1.689 0.282 0.000) 1.713 1.129 ( 1.494 -2.901 -0.000) 3.263 1.295 ( -0.135 -2.488 -0.000) 2.492 1.332 ( -4.119 -0.954 -0.000) 4.228 1.340 ( 1.672 -2.316 -0.000) 2.856 1.421 ( -0.498 -0.976 -0.000) 1.096 1.467 ( -2.138 7.049 0.000) 7.367 1.658 ( 4.617 -0.470 0.000) 4.641 1.865 ( -4.923 12.282 0.000) 13.232 1.991 ( -2.034 -0.909 -0.000) 2.228 2.123 ( -1.860 -6.424 -0.000) 6.688 2.267 ( 0.771 -1.356 -0.000) 1.560 2.565 ( 0.654 0.372 0.000) 0.752 2.660 ( -4.759 -6.126 -0.000) 7.757 2.883 ( 2.160 -1.367 -0.000) 2.557 3.276 ( -2.716 0.156 -0.000) 2.720 3.528 ( 1.961 -6.955 -0.000) 7.226 5.712 ( 0.803 -3.657 -0.000) 3.744 5.919 ( 1.344 -2.006 -0.000) 2.415 6.223 ( -0.043 2.891 0.000) 2.891 6.557 ( -0.460 -0.649 -0.000) 0.796 6.743 ( -2.188 2.623 0.000) 3.416 6.900 ( 0.340 3.221 0.000) 3.239 7.249 ( -0.755 -1.894 -0.000) 2.040 7.318 ( 0.028 1.030 0.000) 1.030 7.388 ( 0.141 0.287 0.000) 0.320 7.792 ( -0.146 1.362 0.000) 1.370 16.332 ( -0.238 1.802 0.000) 1.818 16.387 ( 0.114 -1.379 -0.000) 1.384 16.994 ( -0.507 1.549 0.000) 1.630 17.036 ( -0.172 0.470 0.000) 0.500 17.398 ( -0.996 -0.110 -0.000) 1.002 17.651 ( 0.031 -3.305 -0.000) 3.305 17.819 ( 1.603 -9.010 -0.000) 9.151 17.839 ( 5.694 5.158 0.000) 7.683 ======================= Grid point 73 (61/100) ======================= q-point: (-0.28 -0.47 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -1.276 -2.462 -8.833) 9.258 0.987 ( 2.064 -7.447 -0.647) 7.754 1.067 ( -6.822 -0.950 -5.397) 8.751 1.250 ( -0.595 -0.264 4.674) 4.719 1.360 ( 0.881 0.724 4.049) 4.206 1.401 ( 0.598 -2.229 1.832) 2.947 1.439 ( -1.411 -0.984 7.924) 8.108 1.522 ( -5.815 6.942 -1.157) 9.129 1.737 ( 0.568 4.728 -2.397) 5.331 1.814 ( -3.281 -3.548 -7.062) 8.558 1.921 ( 1.101 -2.787 -2.630) 3.987 2.082 ( -4.373 5.044 3.287) 7.441 2.222 ( -14.275 -11.006 -0.189) 18.027 2.371 ( 4.797 1.719 3.468) 6.164 2.523 ( -0.199 -3.185 -0.121) 3.194 2.937 ( -0.990 0.662 0.433) 1.267 3.196 ( -1.391 0.349 -0.094) 1.437 3.589 ( 10.834 -1.263 0.465) 10.917 5.678 ( 3.071 -2.695 -0.002) 4.086 5.928 ( 2.917 -1.101 -0.462) 3.152 6.255 ( -1.546 1.721 -0.302) 2.333 6.512 ( -2.314 -0.630 -0.192) 2.406 6.767 ( -3.609 3.414 1.658) 5.237 6.912 ( -1.963 -1.389 0.666) 2.495 7.192 ( -0.343 -1.737 0.103) 1.774 7.344 ( 0.495 1.775 -1.324) 2.269 7.412 ( 0.912 0.361 0.859) 1.304 7.819 ( -0.371 1.263 0.243) 1.339 16.348 ( -0.254 0.471 -0.763) 0.932 16.380 ( 0.352 0.942 -0.108) 1.012 17.002 ( -0.883 0.448 -0.085) 0.994 17.081 ( 0.485 4.402 -0.395) 4.446 17.416 ( -1.463 -0.154 4.225) 4.473 17.553 ( 0.460 -7.909 0.085) 7.923 17.656 ( 1.917 -7.070 -0.610) 7.351 18.085 ( 9.982 5.067 -4.426) 12.037 ======================= Grid point 74 (62/100) ======================= q-point: (-0.14 -0.36 0.14) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -4.949 -0.000 -11.890) 12.878 0.754 ( -10.033 -0.000 -6.284) 11.839 0.997 ( 1.560 0.000 4.728) 4.979 1.206 ( -3.710 -0.000 -14.059) 14.540 1.332 ( -1.332 -0.000 -3.290) 3.550 1.494 ( -2.333 0.000 -0.027) 2.333 1.502 ( -7.441 0.000 5.459) 9.228 1.552 ( -2.214 0.000 5.171) 5.625 1.583 ( -1.422 0.000 6.835) 6.982 1.593 ( -16.735 0.000 2.878) 16.981 1.853 ( 1.783 -0.000 -5.351) 5.640 1.870 ( 0.979 -0.000 0.257) 1.012 2.123 ( -2.639 0.000 0.804) 2.759 2.520 ( 0.661 0.000 2.406) 2.495 2.553 ( 3.831 -0.000 -0.090) 3.832 2.872 ( -0.137 -0.000 -1.604) 1.610 3.259 ( 1.052 0.000 1.971) 2.234 3.825 ( 10.396 -0.000 0.258) 10.399 5.729 ( 4.554 -0.000 -0.084) 4.554 5.962 ( 2.797 -0.000 -0.755) 2.897 6.222 ( -2.467 0.000 -0.545) 2.526 6.435 ( -3.680 0.000 -0.233) 3.687 6.804 ( -8.474 0.000 7.522) 11.331 6.832 ( -0.609 0.000 -0.238) 0.654 7.172 ( -0.015 0.000 0.001) 0.015 7.365 ( 1.513 -0.000 -0.555) 1.611 7.460 ( 1.162 0.000 0.867) 1.450 7.835 ( -0.174 0.000 0.380) 0.417 16.346 ( -0.026 0.000 0.152) 0.154 16.394 ( 0.616 -0.000 -0.946) 1.128 16.994 ( -0.011 0.000 0.073) 0.074 17.179 ( 1.473 -0.000 -0.854) 1.703 17.390 ( -0.694 -0.000 -0.428) 0.816 17.483 ( -1.160 0.000 4.799) 4.937 17.607 ( 0.719 -0.000 0.150) 0.735 18.225 ( 13.780 -0.000 -11.984) 18.263 ======================= Grid point 76 (63/100) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 0.000 7.668 0.000) 7.668 0.484 ( 0.000 12.730 0.000) 12.730 0.903 ( 0.000 16.710 0.000) 16.710 0.982 ( -0.000 -0.701 -0.000) 0.701 1.210 ( 0.000 0.781 0.000) 0.781 1.211 ( 0.000 3.738 0.000) 3.738 1.432 ( -0.000 -3.114 -0.000) 3.114 1.490 ( 0.000 2.193 0.000) 2.193 1.559 ( -0.000 -3.721 -0.000) 3.721 2.083 ( -0.000 -4.819 -0.000) 4.819 2.106 ( 0.000 2.767 0.000) 2.767 2.137 ( 0.000 12.886 0.000) 12.886 2.162 ( 0.000 4.640 0.000) 4.640 2.265 ( -0.000 -8.690 -0.000) 8.690 2.668 ( 0.000 4.710 0.000) 4.710 2.717 ( 0.000 1.747 0.000) 1.747 3.154 ( -0.000 -4.214 -0.000) 4.214 3.691 ( -0.000 -13.298 -0.000) 13.298 5.870 ( 0.000 0.435 0.000) 0.435 6.023 ( -0.000 -1.370 -0.000) 1.370 6.176 ( 0.000 3.396 0.000) 3.396 6.425 ( 0.000 3.717 0.000) 3.717 6.666 ( 0.000 6.715 0.000) 6.715 6.891 ( 0.000 1.364 0.000) 1.364 7.247 ( 0.000 0.935 0.000) 0.935 7.282 ( -0.000 -5.557 -0.000) 5.557 7.448 ( -0.000 -0.452 -0.000) 0.452 7.745 ( -0.000 -1.576 -0.000) 1.576 16.364 ( 0.000 0.816 0.000) 0.816 16.379 ( -0.000 -1.142 -0.000) 1.142 17.002 ( -0.000 -1.172 -0.000) 1.172 17.037 ( -0.000 -3.776 -0.000) 3.776 17.492 ( -0.000 -1.224 -0.000) 1.224 17.689 ( 0.000 2.853 0.000) 2.853 17.810 ( 0.000 5.079 0.000) 5.079 18.558 ( -0.000 -2.735 -0.000) 2.735 ======================= Grid point 80 (64/100) ======================= q-point: (-0.29 0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 5.898 -8.667 -0.000) 10.483 0.935 ( 8.998 -3.192 -0.000) 9.547 1.115 ( -1.536 -0.412 -0.000) 1.590 1.261 ( 1.803 -0.188 0.000) 1.813 1.378 ( 4.447 -1.205 -0.000) 4.607 1.390 ( -3.127 0.822 0.000) 3.234 1.483 ( 3.043 0.138 0.000) 3.046 1.486 ( -4.201 2.954 0.000) 5.136 1.653 ( 1.100 8.984 0.000) 9.051 2.001 ( -2.424 -3.951 -0.000) 4.635 2.011 ( -0.955 -6.191 -0.000) 6.264 2.203 ( -4.434 9.574 0.000) 10.551 2.228 ( 0.572 -0.770 -0.000) 0.959 2.501 ( 10.111 -6.054 -0.000) 11.785 2.552 ( -0.575 -1.497 -0.000) 1.604 2.771 ( 3.820 -2.895 -0.000) 4.793 3.327 ( -0.662 1.000 0.000) 1.199 3.396 ( -8.161 -6.510 -0.000) 10.439 5.635 ( -1.118 -3.150 -0.000) 3.342 5.878 ( -0.554 -0.906 -0.000) 1.062 6.260 ( 0.985 1.383 0.000) 1.698 6.541 ( 1.011 -0.398 -0.000) 1.087 6.829 ( -0.077 1.827 0.000) 1.829 7.020 ( -2.718 5.387 0.000) 6.034 7.217 ( -1.013 -2.576 -0.000) 2.768 7.343 ( 0.483 1.832 0.000) 1.894 7.400 ( -0.577 0.291 0.000) 0.646 7.816 ( 0.348 0.960 0.000) 1.021 16.358 ( 0.049 -0.923 -0.000) 0.925 16.375 ( 0.082 1.774 0.000) 1.776 17.041 ( -0.055 0.478 0.000) 0.481 17.058 ( 0.124 3.656 0.000) 3.658 17.427 ( -1.433 0.233 -0.000) 1.452 17.561 ( -1.168 -9.150 -0.000) 9.224 17.627 ( -0.531 -5.081 -0.000) 5.109 17.805 ( 5.281 2.295 0.000) 5.759 ======================= Grid point 81 (65/100) ======================= q-point: (-0.15 -0.60 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 5.065 -0.000 1.276) 5.223 0.952 ( -3.491 -0.000 -7.979) 8.709 1.118 ( 4.928 0.000 4.259) 6.513 1.228 ( -5.003 -0.000 -4.079) 6.455 1.358 ( 1.542 0.000 2.938) 3.318 1.441 ( -0.872 0.000 4.393) 4.478 1.489 ( -4.883 0.000 6.814) 8.383 1.634 ( 3.685 -0.000 -0.297) 3.697 1.747 ( -0.924 -0.000 -2.565) 2.726 1.830 ( 3.027 -0.000 -4.579) 5.489 1.853 ( -3.854 -0.000 -4.915) 6.246 2.238 ( -2.339 0.000 0.195) 2.347 2.307 ( 1.824 0.000 3.318) 3.786 2.426 ( -12.429 0.000 -0.027) 12.429 2.486 ( -0.874 0.000 0.531) 1.022 2.908 ( 3.742 0.000 4.605) 5.934 3.250 ( -2.817 -0.000 -3.493) 4.487 3.314 ( 9.356 -0.000 0.084) 9.357 5.598 ( 1.232 -0.000 -0.004) 1.232 5.873 ( 1.199 -0.000 -0.203) 1.216 6.291 ( -0.127 0.000 0.233) 0.265 6.539 ( -0.824 0.000 -0.040) 0.825 6.852 ( -0.099 0.000 0.021) 0.101 6.990 ( -5.803 0.000 1.728) 6.055 7.173 ( -0.012 -0.000 -0.049) 0.050 7.349 ( 0.907 -0.000 -2.255) 2.430 7.402 ( 0.304 0.000 0.428) 0.524 7.838 ( -0.087 0.000 0.475) 0.483 16.346 ( -0.060 0.000 0.022) 0.064 16.394 ( 0.345 -0.000 -0.840) 0.908 17.027 ( -0.950 0.000 -0.269) 0.987 17.131 ( 1.324 -0.000 -0.767) 1.530 17.418 ( -0.109 0.000 -0.003) 0.109 17.457 ( -2.261 0.000 5.109) 5.587 17.580 ( 0.225 -0.000 -0.039) 0.228 17.944 ( 8.155 -0.000 -3.880) 9.031 ======================= Grid point 84 (66/100) ======================= q-point: ( 0.27 -0.27 0.16) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -10.817 6.542 0.000) 12.641 0.796 ( -3.006 12.258 0.000) 12.621 1.039 ( -6.636 -1.885 -0.000) 6.899 1.088 ( -0.308 1.538 0.000) 1.569 1.277 ( 0.649 1.689 0.000) 1.810 1.358 ( -0.695 -2.670 -0.000) 2.759 1.370 ( -0.244 11.638 0.000) 11.640 1.503 ( 0.420 -1.438 -0.000) 1.498 1.510 ( 2.064 0.613 0.000) 2.153 2.000 ( -3.438 -5.124 -0.000) 6.171 2.016 ( 1.946 -10.013 -0.000) 10.200 2.156 ( -0.739 -0.982 -0.000) 1.229 2.246 ( 1.514 5.634 0.000) 5.834 2.440 ( -4.708 6.564 0.000) 8.078 2.683 ( 3.265 0.902 0.000) 3.387 2.810 ( -2.371 2.812 0.000) 3.678 3.097 ( -2.478 -2.783 -0.000) 3.727 3.474 ( -2.949 -7.601 -0.000) 8.154 5.865 ( 1.201 0.445 0.000) 1.281 5.994 ( 0.964 -0.011 0.000) 0.964 6.220 ( 0.318 0.971 0.000) 1.022 6.498 ( -0.850 1.636 0.000) 1.844 6.807 ( 0.754 5.502 0.000) 5.554 6.899 ( 1.488 -1.512 -0.000) 2.122 7.178 ( -1.811 -3.450 -0.000) 3.897 7.269 ( -0.726 0.175 0.000) 0.747 7.433 ( 0.553 -0.357 -0.000) 0.658 7.726 ( -0.576 -0.592 -0.000) 0.827 16.339 ( 0.458 -1.858 -0.000) 1.914 16.389 ( -0.196 1.083 0.000) 1.100 16.967 ( -0.162 -1.802 -0.000) 1.810 16.987 ( 0.008 -0.682 -0.000) 0.682 17.446 ( 0.295 -2.341 -0.000) 2.359 17.785 ( 1.348 6.933 0.000) 7.063 17.855 ( 1.921 0.713 0.000) 2.049 18.407 ( 6.703 -2.626 -0.000) 7.199 ======================= Grid point 85 (67/100) ======================= q-point: (-0.59 -0.16 0.16) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.000 4.257 1.281) 4.446 0.844 ( -0.000 3.346 -9.011) 9.613 0.859 ( -0.000 -2.007 -4.580) 5.001 1.288 ( -0.000 5.379 -3.871) 6.627 1.308 ( 0.000 -4.424 5.635) 7.164 1.336 ( 0.000 3.593 9.121) 9.803 1.500 ( 0.000 0.161 0.688) 0.706 1.544 ( -0.000 0.944 -2.248) 2.439 1.547 ( -0.000 -3.579 -0.479) 3.611 1.835 ( -0.000 -3.804 -1.150) 3.974 1.881 ( 0.000 -1.983 4.493) 4.911 2.065 ( -0.000 -5.196 -1.042) 5.300 2.362 ( 0.000 6.034 -2.059) 6.375 2.381 ( -0.000 -7.586 -0.013) 7.586 2.722 ( -0.000 -1.802 0.298) 1.826 2.765 ( -0.000 -3.000 -0.024) 3.001 3.078 ( 0.000 3.343 -0.138) 3.346 3.440 ( 0.000 7.759 0.017) 7.759 5.879 ( -0.000 -0.074 -0.031) 0.081 6.016 ( 0.000 1.484 -0.547) 1.582 6.221 ( -0.000 -1.114 0.026) 1.114 6.497 ( -0.000 -1.527 0.338) 1.564 6.826 ( -0.000 -5.319 -0.157) 5.322 6.921 ( -0.000 -0.416 -0.060) 0.421 7.149 ( 0.000 4.643 0.119) 4.645 7.248 ( -0.000 -0.900 -0.272) 0.940 7.439 ( 0.000 -0.002 0.474) 0.474 7.724 ( 0.000 1.035 -0.130) 1.043 16.281 ( -0.000 -0.749 -1.581) 1.750 16.406 ( 0.000 0.272 -0.062) 0.278 16.952 ( 0.000 0.200 0.564) 0.598 16.973 ( -0.000 0.209 -0.310) 0.374 17.461 ( 0.000 -3.230 6.046) 6.855 17.811 ( -0.000 -0.768 -3.350) 3.437 18.018 ( 0.000 7.855 0.437) 7.867 18.325 ( -0.000 -6.589 -0.915) 6.653 ======================= Grid point 89 (68/100) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 7.708 -0.000 0.000) 7.708 0.699 ( 10.407 -0.000 0.000) 10.407 1.102 ( 15.051 -0.000 0.000) 15.051 1.144 ( -1.494 0.000 -0.000) 1.494 1.201 ( 2.781 -0.000 0.000) 2.781 1.459 ( -2.259 0.000 -0.000) 2.259 1.569 ( -4.755 0.000 -0.000) 4.755 1.636 ( -4.626 0.000 -0.000) 4.626 1.745 ( 3.323 -0.000 0.000) 3.323 1.933 ( 0.443 -0.000 0.000) 0.443 1.973 ( -2.792 0.000 -0.000) 2.792 2.058 ( 21.355 -0.000 0.000) 21.355 2.212 ( 0.589 -0.000 0.000) 0.589 2.411 ( -3.553 0.000 -0.000) 3.553 2.546 ( -1.606 0.000 -0.000) 1.606 2.645 ( 3.673 -0.000 0.000) 3.673 3.334 ( 1.149 -0.000 0.000) 1.149 3.581 ( -13.619 0.000 -0.000) 13.619 5.646 ( -3.325 0.000 -0.000) 3.325 5.898 ( -2.130 0.000 -0.000) 2.130 6.248 ( 1.641 -0.000 0.000) 1.641 6.497 ( 2.726 -0.000 0.000) 2.726 6.839 ( 0.624 -0.000 0.000) 0.624 7.173 ( 0.020 -0.000 0.000) 0.020 7.183 ( -3.293 0.000 -0.000) 3.293 7.369 ( -0.508 0.000 -0.000) 0.508 7.420 ( -0.950 0.000 -0.000) 0.950 7.817 ( 0.591 -0.000 0.000) 0.591 16.349 ( -0.053 0.000 -0.000) 0.053 16.394 ( 0.111 -0.000 0.000) 0.111 17.045 ( 0.468 -0.000 0.000) 0.468 17.135 ( -1.127 0.000 -0.000) 1.127 17.395 ( 0.879 -0.000 0.000) 0.879 17.458 ( -1.269 0.000 -0.000) 1.269 17.597 ( -0.765 0.000 -0.000) 0.765 17.737 ( 3.331 -0.000 0.000) 3.331 ======================= Grid point 93 (69/100) ======================= q-point: ( 0.40 -0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -8.849 6.279 0.000) 10.850 1.060 ( -1.606 5.652 0.000) 5.876 1.108 ( -1.405 0.142 -0.000) 1.412 1.136 ( -6.596 -1.466 -0.000) 6.757 1.222 ( -0.900 -3.013 -0.000) 3.144 1.409 ( 3.664 -4.255 -0.000) 5.615 1.451 ( -2.113 4.225 0.000) 4.724 1.467 ( 0.291 1.998 0.000) 2.019 1.578 ( -1.127 6.165 0.000) 6.267 1.735 ( 4.442 -9.216 -0.000) 10.230 2.000 ( -2.538 -1.803 -0.000) 3.113 2.139 ( -2.429 -3.954 -0.000) 4.641 2.308 ( 1.476 2.620 0.000) 3.007 2.531 ( -6.317 -7.619 -0.000) 9.897 2.623 ( 2.429 -0.347 0.000) 2.453 2.890 ( -2.012 0.554 0.000) 2.087 3.134 ( -3.396 -0.196 -0.000) 3.402 3.532 ( -3.492 4.168 0.000) 5.438 5.832 ( 1.886 -0.857 -0.000) 2.071 5.992 ( 0.945 1.305 0.000) 1.611 6.206 ( 1.019 -0.582 -0.000) 1.174 6.526 ( -1.330 -0.749 -0.000) 1.527 6.761 ( 2.331 -4.616 -0.000) 5.171 6.876 ( 1.218 3.231 0.000) 3.453 7.215 ( -1.993 0.971 0.000) 2.217 7.281 ( -1.136 -0.595 -0.000) 1.282 7.412 ( 0.864 -0.096 0.000) 0.869 7.744 ( -0.766 0.886 0.000) 1.171 16.304 ( -0.035 -0.473 -0.000) 0.474 16.406 ( -0.099 -0.048 -0.000) 0.110 16.955 ( -0.401 0.088 0.000) 0.410 16.993 ( -0.877 0.259 0.000) 0.914 17.396 ( -0.103 -1.835 -0.000) 1.838 17.780 ( 2.410 -2.869 -0.000) 3.747 17.906 ( 4.400 9.275 0.000) 10.266 18.177 ( 6.582 -6.304 -0.000) 9.114 ======================= Grid point 94 (70/100) ======================= q-point: (-0.46 -0.29 0.18) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -7.786 -1.897 -7.012) 10.649 0.860 ( -0.623 -2.241 -11.927) 12.151 0.945 ( -9.402 4.156 0.920) 10.321 1.203 ( 0.416 -3.055 6.083) 6.820 1.304 ( 1.973 -7.773 -1.112) 8.097 1.387 ( -0.202 -0.406 -4.185) 4.210 1.407 ( -0.312 -1.034 9.888) 9.946 1.564 ( 0.015 4.503 0.203) 4.507 1.582 ( -2.771 -2.289 -1.127) 3.767 1.689 ( -1.473 -4.962 1.064) 5.284 1.913 ( -0.231 -2.010 -3.430) 3.983 2.011 ( -1.377 0.618 2.558) 2.971 2.175 ( -2.292 -11.923 0.169) 12.143 2.472 ( 3.033 6.412 0.277) 7.098 2.619 ( 1.700 -3.444 0.396) 3.861 2.763 ( -5.346 -3.168 0.374) 6.225 3.167 ( 0.423 3.912 0.226) 3.941 3.688 ( 0.086 11.469 0.238) 11.472 5.852 ( 2.083 -0.880 -0.047) 2.262 6.051 ( 1.458 2.308 -1.043) 2.922 6.176 ( -0.438 -2.478 -0.036) 2.517 6.454 ( -1.459 -3.076 0.049) 3.405 6.684 ( -0.158 -5.076 0.185) 5.082 6.903 ( -0.471 -1.380 -0.121) 1.463 7.217 ( 0.080 -1.133 -0.047) 1.137 7.278 ( -0.672 4.290 -0.062) 4.343 7.437 ( 0.494 0.286 0.866) 1.037 7.763 ( -0.405 1.948 -0.111) 1.992 16.292 ( -0.393 1.619 -1.311) 2.120 16.400 ( 0.157 -0.672 0.264) 0.739 16.969 ( -0.076 1.028 0.534) 1.161 17.001 ( -0.270 2.341 -0.029) 2.357 17.405 ( -0.210 -1.954 4.757) 5.147 17.720 ( 0.965 -5.392 -0.028) 5.478 18.022 ( 2.779 -10.690 -3.684) 11.643 18.262 ( 5.473 10.209 0.869) 11.616 ======================= Grid point 95 (71/100) ======================= q-point: (-0.32 -0.18 0.18) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 145 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( -0.000 -2.875 -10.284) 10.679 0.503 ( -0.000 -6.892 -11.863) 13.720 0.932 ( 0.000 1.877 2.106) 2.820 1.129 ( -0.000 -5.607 -3.994) 6.884 1.163 ( -0.000 -2.114 -13.607) 13.770 1.297 ( 0.000 -2.022 6.768) 7.063 1.362 ( -0.000 -4.743 -6.006) 7.653 1.459 ( -0.000 -3.112 1.187) 3.330 1.589 ( 0.000 -6.946 8.322) 10.840 1.675 ( 0.000 0.520 4.361) 4.392 1.858 ( 0.000 0.508 0.268) 0.574 1.945 ( -0.000 -6.100 -1.835) 6.370 2.090 ( 0.000 -0.974 1.154) 1.511 2.547 ( 0.000 -0.278 0.678) 0.733 2.595 ( -0.000 -2.711 -0.411) 2.742 2.844 ( 0.000 10.504 4.565) 11.453 3.243 ( 0.000 2.691 -0.518) 2.741 3.941 ( 0.000 9.262 0.204) 9.265 5.866 ( -0.000 -0.279 -0.194) 0.340 6.085 ( -0.000 -4.141 0.113) 4.143 6.096 ( -0.000 2.660 -2.180) 3.439 6.363 ( -0.000 -3.196 -0.101) 3.197 6.571 ( -0.000 -3.121 -0.493) 3.160 6.847 ( -0.000 -2.249 -0.123) 2.252 7.187 ( -0.000 -1.338 0.202) 1.354 7.369 ( 0.000 3.064 0.284) 3.077 7.474 ( 0.000 0.752 0.994) 1.246 7.805 ( 0.000 2.216 0.278) 2.234 16.320 ( 0.000 2.239 0.128) 2.243 16.395 ( -0.000 0.526 -0.780) 0.941 17.002 ( 0.000 0.874 0.532) 1.023 17.092 ( 0.000 5.358 0.371) 5.371 17.471 ( 0.000 -1.184 5.006) 5.144 17.596 ( -0.000 -9.186 0.663) 9.209 17.724 ( -0.000 -10.628 -1.691) 10.762 18.577 ( 0.000 9.722 0.292) 9.727 ======================= Grid point 99 (72/100) ======================= q-point: ( 0.24 0.26 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 2.908 4.431 -0.642) 5.339 1.143 ( -2.259 3.251 1.042) 4.093 1.176 ( 2.111 -2.436 2.097) 3.846 1.242 ( -0.222 -2.253 -0.725) 2.377 1.320 ( 4.178 -0.229 -1.000) 4.302 1.422 ( -2.842 1.253 1.222) 3.337 1.448 ( 1.103 -1.623 1.229) 2.316 1.513 ( 0.654 0.278 0.398) 0.815 1.577 ( -1.536 -0.072 -2.621) 3.038 1.781 ( -1.525 -2.559 -0.110) 2.981 2.051 ( 2.383 -0.540 -0.180) 2.451 2.157 ( -0.491 5.405 -1.030) 5.524 2.254 ( 0.002 -3.382 0.729) 3.460 2.577 ( -0.078 0.356 -0.028) 0.365 2.738 ( 2.192 2.462 0.190) 3.302 2.959 ( 0.582 0.341 0.363) 0.766 3.216 ( 0.983 0.112 -0.281) 1.029 3.644 ( 0.715 2.801 -0.189) 2.897 5.772 ( -0.625 1.582 -0.012) 1.701 5.957 ( -0.262 1.683 0.127) 1.708 6.157 ( -0.393 -2.137 0.002) 2.172 6.532 ( -0.015 -0.375 -0.001) 0.375 6.786 ( 0.512 0.138 -1.008) 1.139 6.815 ( -0.820 -2.079 0.861) 2.395 7.274 ( 0.646 -0.211 -0.078) 0.684 7.300 ( 0.248 0.830 0.042) 0.867 7.388 ( -0.545 -0.205 -0.039) 0.583 7.769 ( 0.269 -0.713 0.006) 0.762 16.289 ( 0.112 -0.512 -0.062) 0.528 16.409 ( 0.079 0.545 0.046) 0.552 16.975 ( 0.200 -0.501 -0.051) 0.542 17.025 ( 0.516 0.017 0.021) 0.516 17.506 ( -0.621 -0.128 -0.584) 0.862 17.653 ( -0.063 -1.324 0.783) 1.540 17.754 ( -1.627 1.076 0.214) 1.962 17.920 ( -2.401 3.058 -0.153) 3.891 ======================= Grid point 102 (73/100) ======================= q-point: (-0.48 -0.52 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 1.886 -1.834 -0.000) 2.631 1.117 ( -1.458 0.513 0.000) 1.546 1.179 ( 2.732 -4.691 -0.000) 5.428 1.229 ( -5.583 -2.905 -0.000) 6.293 1.252 ( -2.611 0.395 -0.000) 2.640 1.377 ( -6.916 6.592 0.000) 9.554 1.410 ( 0.870 -3.236 -0.000) 3.351 1.443 ( 4.588 -5.446 -0.000) 7.121 1.699 ( -0.266 3.128 0.000) 3.140 1.773 ( -4.028 12.198 0.000) 12.846 1.978 ( 0.587 -1.748 -0.000) 1.844 2.079 ( -2.316 -6.181 -0.000) 6.600 2.298 ( 2.331 0.354 0.000) 2.358 2.484 ( -10.735 -11.190 -0.000) 15.507 2.580 ( 0.773 -0.867 -0.000) 1.162 2.917 ( 0.549 0.167 0.000) 0.574 3.203 ( -3.866 -0.264 -0.000) 3.875 3.600 ( 4.014 -0.240 0.000) 4.021 5.745 ( 2.258 -3.106 -0.000) 3.840 5.961 ( 2.595 -1.250 -0.000) 2.880 6.214 ( -0.834 2.142 0.000) 2.299 6.535 ( -1.612 -1.054 -0.000) 1.926 6.702 ( -1.607 0.613 0.000) 1.720 6.908 ( 0.343 1.551 0.000) 1.588 7.233 ( -0.763 -1.770 -0.000) 1.928 7.313 ( -0.482 1.736 0.000) 1.801 7.397 ( 0.669 0.174 0.000) 0.692 7.786 ( -0.484 1.515 0.000) 1.591 16.326 ( -0.313 1.926 0.000) 1.952 16.389 ( 0.073 -1.355 -0.000) 1.357 16.981 ( -0.644 1.240 0.000) 1.397 17.026 ( -0.669 1.211 0.000) 1.384 17.379 ( -0.865 -0.702 -0.000) 1.114 17.664 ( 1.090 -4.112 -0.000) 4.254 17.882 ( 4.234 -10.088 -0.000) 10.940 17.975 ( 7.390 7.999 0.000) 10.890 ======================= Grid point 104 (74/100) ======================= q-point: (-0.34 -0.41 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -2.385 -2.959 -12.218) 12.795 0.912 ( -7.786 -1.659 -7.539) 10.964 1.044 ( 2.559 -9.164 0.563) 9.531 1.202 ( -2.830 0.832 6.633) 7.259 1.334 ( -11.628 7.068 1.714) 13.715 1.376 ( -0.843 -1.727 6.901) 7.164 1.381 ( -1.401 -1.056 0.678) 1.881 1.469 ( 2.634 -3.226 5.018) 6.521 1.666 ( -7.576 -0.809 -0.903) 7.673 1.749 ( -3.701 -2.708 -10.160) 11.147 1.921 ( -2.277 2.128 -4.429) 5.415 1.967 ( -0.673 -7.659 0.183) 7.691 2.080 ( -2.118 -0.069 3.289) 3.912 2.485 ( 5.778 3.204 2.769) 7.164 2.523 ( 0.327 -3.595 0.799) 3.698 2.857 ( -6.110 0.135 0.155) 6.114 3.203 ( 1.631 1.566 1.346) 2.631 3.784 ( 7.802 3.519 0.451) 8.571 5.753 ( 4.079 -1.894 -0.025) 4.497 5.996 ( 3.470 -1.226 -0.864) 3.780 6.212 ( -2.581 1.533 -0.288) 3.016 6.454 ( -3.163 -1.297 -0.261) 3.429 6.684 ( -4.151 1.117 1.657) 4.607 6.879 ( -1.279 -2.554 0.171) 2.862 7.188 ( -0.129 -1.362 0.013) 1.368 7.353 ( 0.453 2.340 -0.717) 2.489 7.431 ( 0.816 0.374 1.222) 1.516 7.810 ( -0.424 1.411 0.178) 1.484 16.343 ( -0.285 0.939 -1.055) 1.441 16.388 ( 0.419 1.120 0.081) 1.198 16.990 ( -0.271 0.512 0.008) 0.580 17.088 ( 0.153 5.440 -0.253) 5.448 17.391 ( -0.986 -0.562 4.173) 4.325 17.566 ( 0.741 -8.180 0.195) 8.216 17.700 ( 2.207 -9.849 -0.936) 10.136 18.300 ( 10.608 7.080 -3.765) 13.298 ======================= Grid point 105 (75/100) ======================= q-point: (-0.19 -0.31 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( -2.914 -0.000 -13.955) 14.256 0.549 ( -9.092 -0.000 -8.646) 12.547 1.016 ( 0.111 0.000 4.057) 4.058 1.152 ( -15.947 0.000 1.190) 15.992 1.159 ( -0.848 -0.000 -20.177) 20.195 1.311 ( -0.774 -0.000 -3.075) 3.171 1.391 ( -8.610 0.000 5.904) 10.440 1.440 ( -2.497 0.000 3.269) 4.113 1.495 ( -1.425 0.000 7.013) 7.157 1.644 ( 2.847 0.000 5.978) 6.621 1.882 ( 0.265 -0.000 -1.769) 1.789 1.888 ( 1.263 -0.000 -4.976) 5.134 2.078 ( -1.668 0.000 0.472) 1.733 2.532 ( 0.424 0.000 2.823) 2.855 2.580 ( -0.739 -0.000 -1.037) 1.274 2.925 ( 4.523 0.000 4.914) 6.679 3.273 ( 0.220 0.000 0.438) 0.491 3.989 ( 5.505 -0.000 0.252) 5.510 5.819 ( 3.780 -0.000 -0.170) 3.784 6.012 ( 1.914 -0.000 -0.656) 2.024 6.168 ( -2.716 0.000 -0.917) 2.867 6.361 ( -3.209 0.000 -0.255) 3.219 6.628 ( -7.787 0.000 3.438) 8.512 6.821 ( -0.407 -0.000 -0.279) 0.493 7.171 ( -0.010 -0.000 -0.009) 0.013 7.392 ( 0.972 -0.000 0.060) 0.974 7.478 ( 0.580 0.000 1.236) 1.365 7.833 ( -0.026 0.000 0.806) 0.806 16.346 ( -0.017 0.000 0.207) 0.207 16.407 ( 0.637 -0.000 -1.069) 1.244 17.003 ( 0.759 -0.000 0.241) 0.796 17.204 ( 0.921 -0.000 -0.939) 1.315 17.378 ( -0.408 -0.000 -0.481) 0.631 17.466 ( -0.520 0.000 4.972) 4.999 17.619 ( 0.424 -0.000 0.136) 0.446 18.528 ( 14.302 -0.000 -6.551) 15.731 ======================= Grid point 111 (76/100) ======================= q-point: (-0.35 0.35 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 5.214 -7.696 -0.000) 9.296 1.085 ( -1.375 -1.685 -0.000) 2.174 1.093 ( 5.822 -2.402 -0.000) 6.298 1.282 ( -0.146 1.315 0.000) 1.324 1.329 ( -2.257 -0.107 -0.000) 2.259 1.331 ( -4.823 0.508 -0.000) 4.850 1.408 ( -2.948 0.029 -0.000) 2.948 1.619 ( 2.271 3.456 0.000) 4.135 1.664 ( 3.116 4.590 0.000) 5.548 1.955 ( -1.699 -2.824 -0.000) 3.295 1.983 ( -1.697 -5.792 -0.000) 6.035 2.113 ( -4.357 10.152 0.000) 11.047 2.247 ( 1.902 -0.311 0.000) 1.927 2.511 ( -9.461 -6.758 -0.000) 11.627 2.539 ( -0.694 -2.941 -0.000) 3.022 2.859 ( 4.446 -0.722 0.000) 4.504 3.284 ( -3.487 0.445 -0.000) 3.515 3.381 ( 6.909 -5.860 -0.000) 9.060 5.634 ( 1.100 -3.122 -0.000) 3.310 5.886 ( 1.368 -1.029 -0.000) 1.712 6.272 ( 0.052 1.526 0.000) 1.527 6.544 ( -0.677 -0.436 -0.000) 0.805 6.811 ( -1.857 3.193 0.000) 3.693 6.956 ( -3.108 1.721 0.000) 3.553 7.200 ( -0.583 -2.210 -0.000) 2.286 7.353 ( 0.452 1.806 0.000) 1.861 7.394 ( 0.042 0.231 0.000) 0.235 7.820 ( -0.024 1.029 0.000) 1.029 16.359 ( 0.012 -1.082 -0.000) 1.082 16.378 ( 0.127 2.145 0.000) 2.149 17.024 ( -1.088 0.709 0.000) 1.299 17.074 ( 0.842 3.602 0.000) 3.699 17.397 ( -1.448 -0.011 -0.000) 1.448 17.549 ( -0.159 -7.641 -0.000) 7.643 17.631 ( 0.932 -5.750 -0.000) 5.825 17.941 ( 8.048 3.794 0.000) 8.897 ======================= Grid point 112 (77/100) ======================= q-point: (-0.21 -0.54 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.340 -0.000 -6.349) 6.358 0.895 ( -0.615 -0.000 -2.699) 2.768 1.057 ( -7.287 -0.000 -5.771) 9.295 1.244 ( 2.264 0.000 4.217) 4.786 1.376 ( -0.947 0.000 0.798) 1.238 1.399 ( -2.664 0.000 9.146) 9.526 1.408 ( -1.161 0.000 7.077) 7.172 1.615 ( -4.237 -0.000 -3.441) 5.458 1.760 ( -2.832 -0.000 -6.968) 7.521 1.809 ( 3.262 -0.000 -0.841) 3.369 1.877 ( -0.062 -0.000 -3.894) 3.894 2.060 ( -19.252 0.000 -0.576) 19.261 2.170 ( -3.493 0.000 0.543) 3.535 2.393 ( 5.743 0.000 4.177) 7.101 2.474 ( -0.357 0.000 1.480) 1.522 2.947 ( -0.919 0.000 0.420) 1.011 3.200 ( -1.006 0.000 0.263) 1.039 3.571 ( 13.480 -0.000 0.165) 13.481 5.646 ( 3.413 -0.000 -0.018) 3.413 5.915 ( 2.810 -0.000 -0.419) 2.841 6.275 ( -1.504 0.000 -0.254) 1.525 6.504 ( -2.531 0.000 -0.113) 2.534 6.847 ( -0.436 0.000 -0.059) 0.440 6.856 ( -7.050 0.000 2.936) 7.637 7.172 ( -0.013 -0.000 -0.044) 0.046 7.364 ( 0.718 -0.000 -1.551) 1.709 7.417 ( 0.974 0.000 0.926) 1.344 7.833 ( -0.297 0.000 0.375) 0.478 16.345 ( -0.081 0.000 0.067) 0.105 16.403 ( 0.563 -0.000 -1.023) 1.168 17.006 ( -0.884 0.000 -0.197) 0.906 17.164 ( 1.743 -0.000 -0.928) 1.975 17.410 ( -0.571 0.000 -0.153) 0.591 17.416 ( -1.743 0.000 4.461) 4.789 17.590 ( 0.691 -0.000 0.026) 0.692 18.142 ( 11.012 -0.000 -5.050) 12.115 ======================= Grid point 115 (78/100) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.000 6.834 0.000) 6.834 0.764 ( 0.000 13.141 0.000) 13.141 0.958 ( -0.000 -1.466 -0.000) 1.466 1.090 ( 0.000 2.608 0.000) 2.608 1.286 ( 0.000 3.506 0.000) 3.506 1.349 ( -0.000 -4.606 -0.000) 4.606 1.370 ( 0.000 11.873 0.000) 11.873 1.507 ( -0.000 -1.421 -0.000) 1.421 1.537 ( 0.000 1.993 0.000) 1.993 1.955 ( -0.000 -6.591 -0.000) 6.591 2.034 ( -0.000 -9.502 -0.000) 9.502 2.150 ( -0.000 -1.756 -0.000) 1.756 2.272 ( 0.000 5.245 0.000) 5.245 2.381 ( 0.000 7.702 0.000) 7.702 2.738 ( 0.000 0.160 0.000) 0.160 2.763 ( 0.000 3.255 0.000) 3.255 3.071 ( -0.000 -2.703 -0.000) 2.703 3.442 ( -0.000 -7.884 -0.000) 7.884 5.877 ( 0.000 0.260 0.000) 0.260 6.005 ( -0.000 -0.141 -0.000) 0.141 6.223 ( 0.000 0.993 0.000) 0.993 6.489 ( 0.000 1.825 0.000) 1.825 6.816 ( 0.000 5.952 0.000) 5.952 6.915 ( 0.000 0.817 0.000) 0.817 7.157 ( -0.000 -5.094 -0.000) 5.094 7.261 ( 0.000 0.189 0.000) 0.189 7.439 ( -0.000 -0.356 -0.000) 0.356 7.720 ( -0.000 -0.594 -0.000) 0.594 16.344 ( -0.000 -2.063 -0.000) 2.063 16.386 ( 0.000 1.128 0.000) 1.128 16.965 ( -0.000 -1.781 -0.000) 1.781 16.989 ( -0.000 -1.054 -0.000) 1.054 17.449 ( -0.000 -2.518 -0.000) 2.518 17.799 ( 0.000 7.590 0.000) 7.590 17.876 ( 0.000 0.714 0.000) 0.714 18.480 ( -0.000 -4.701 -0.000) 4.701 ======================= Grid point 120 (79/100) ======================= q-point: (-0.22 0.22 0.22) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 6.899 -0.000 0.000) 6.899 0.900 ( 9.063 -0.000 0.000) 9.063 1.108 ( -1.997 0.000 -0.000) 1.997 1.258 ( 2.619 -0.000 0.000) 2.619 1.362 ( 8.025 -0.000 0.000) 8.025 1.400 ( -3.403 0.000 -0.000) 3.403 1.492 ( -0.627 0.000 -0.000) 0.627 1.531 ( -5.618 0.000 -0.000) 5.618 1.812 ( 3.312 -0.000 0.000) 3.312 1.901 ( -4.305 0.000 -0.000) 4.305 1.931 ( -0.618 0.000 -0.000) 0.618 2.220 ( 0.505 -0.000 0.000) 0.505 2.333 ( -3.986 0.000 -0.000) 3.986 2.428 ( 12.284 -0.000 0.000) 12.284 2.512 ( -1.657 0.000 -0.000) 1.657 2.738 ( 5.268 -0.000 0.000) 5.268 3.318 ( -9.752 0.000 -0.000) 9.752 3.339 ( -0.924 0.000 -0.000) 0.924 5.598 ( -1.222 0.000 -0.000) 1.222 5.869 ( -0.619 0.000 -0.000) 0.619 6.275 ( 1.031 -0.000 0.000) 1.031 6.537 ( 1.070 -0.000 0.000) 1.070 6.849 ( 0.341 -0.000 0.000) 0.341 7.096 ( -5.217 0.000 -0.000) 5.217 7.173 ( -0.001 0.000 -0.000) 0.001 7.367 ( 0.228 -0.000 0.000) 0.228 7.403 ( -0.602 0.000 -0.000) 0.602 7.827 ( 0.368 -0.000 0.000) 0.368 16.348 ( -0.060 0.000 -0.000) 0.060 16.398 ( 0.249 -0.000 0.000) 0.249 17.047 ( -0.390 0.000 -0.000) 0.390 17.123 ( 0.201 -0.000 0.000) 0.201 17.411 ( 0.597 -0.000 0.000) 0.597 17.429 ( -1.528 0.000 -0.000) 1.528 17.583 ( -0.454 0.000 -0.000) 0.454 17.831 ( 5.995 -0.000 0.000) 5.995 ======================= Grid point 124 (80/100) ======================= q-point: ( 0.34 -0.34 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -11.070 5.904 0.000) 12.546 0.991 ( -5.952 -2.147 -0.000) 6.328 1.030 ( -1.132 8.537 0.000) 8.612 1.122 ( 0.752 1.227 0.000) 1.439 1.224 ( 0.831 -4.775 -0.000) 4.847 1.403 ( -2.163 5.158 0.000) 5.594 1.480 ( 0.581 -0.259 -0.000) 0.636 1.489 ( 3.708 -3.279 -0.000) 4.950 1.566 ( -0.176 5.278 0.000) 5.281 1.803 ( 2.134 -9.378 -0.000) 9.618 1.917 ( -4.835 -1.425 -0.000) 5.040 2.100 ( -1.333 -4.079 -0.000) 4.292 2.345 ( 1.901 2.891 0.000) 3.460 2.430 ( -3.455 -6.593 -0.000) 7.443 2.674 ( 2.631 -1.639 -0.000) 3.100 2.826 ( -3.837 -1.706 -0.000) 4.199 3.089 ( -1.071 2.287 0.000) 2.526 3.468 ( -2.511 6.923 0.000) 7.364 5.866 ( 1.275 -0.301 -0.000) 1.310 6.012 ( 0.900 1.690 0.000) 1.915 6.219 ( 0.266 -1.060 -0.000) 1.093 6.502 ( -0.899 -1.235 -0.000) 1.527 6.807 ( 1.853 -5.627 -0.000) 5.924 6.903 ( 1.402 1.800 0.000) 2.282 7.172 ( -2.009 2.954 0.000) 3.572 7.260 ( -0.798 -0.872 -0.000) 1.182 7.427 ( 0.544 -0.127 -0.000) 0.558 7.731 ( -0.513 1.028 0.000) 1.149 16.304 ( -0.000 -0.996 -0.000) 0.996 16.404 ( -0.038 0.187 0.000) 0.191 16.948 ( -0.219 0.023 -0.000) 0.221 16.981 ( -0.354 0.158 0.000) 0.388 17.394 ( -0.068 -2.316 -0.000) 2.317 17.823 ( 1.625 -3.524 -0.000) 3.881 17.983 ( 2.822 11.398 0.000) 11.742 18.294 ( 4.361 -8.002 -0.000) 9.114 ======================= Grid point 125 (81/100) ======================= q-point: (-0.52 -0.23 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -0.000 0.122 -5.416) 5.417 0.845 ( -0.000 1.251 -0.742) 1.454 0.854 ( -0.000 -2.197 -12.712) 12.901 1.214 ( 0.000 -4.135 7.288) 8.379 1.316 ( -0.000 -4.910 -0.399) 4.926 1.388 ( -0.000 -5.518 -3.689) 6.638 1.408 ( 0.000 0.752 6.458) 6.502 1.533 ( -0.000 -2.385 -1.117) 2.633 1.567 ( 0.000 4.522 0.798) 4.592 1.681 ( -0.000 -6.400 0.680) 6.436 1.912 ( -0.000 -2.219 -2.986) 3.720 1.996 ( 0.000 2.078 3.104) 3.735 2.154 ( -0.000 -11.070 -0.320) 11.075 2.505 ( 0.000 7.007 0.029) 7.007 2.662 ( 0.000 -3.216 1.920) 3.745 2.678 ( -0.000 -4.279 -0.150) 4.281 3.172 ( 0.000 4.540 -0.292) 4.549 3.687 ( 0.000 13.091 0.079) 13.092 5.875 ( -0.000 -0.279 -0.092) 0.294 6.066 ( 0.000 3.112 -1.163) 3.322 6.172 ( -0.000 -3.508 0.066) 3.509 6.438 ( -0.000 -3.571 0.242) 3.580 6.683 ( -0.000 -6.454 -0.289) 6.460 6.897 ( -0.000 -1.776 -0.189) 1.786 7.219 ( -0.000 -1.644 -0.112) 1.648 7.270 ( 0.000 5.494 0.184) 5.497 7.442 ( 0.000 0.273 0.842) 0.885 7.759 ( 0.000 2.018 -0.140) 2.023 16.287 ( -0.000 1.608 -1.391) 2.126 16.401 ( 0.000 -0.606 0.289) 0.671 16.969 ( 0.000 1.087 0.631) 1.257 16.998 ( 0.000 2.459 0.042) 2.460 17.403 ( 0.000 -2.132 4.916) 5.358 17.731 ( -0.000 -5.630 -0.103) 5.631 18.052 ( -0.000 -11.050 -3.972) 11.743 18.321 ( 0.000 11.119 1.903) 11.280 ======================= Grid point 133 (82/100) ======================= q-point: (-0.53 -0.47 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -3.163 -2.225 -0.000) 3.867 1.086 ( -4.872 0.248 -0.000) 4.879 1.091 ( -0.760 -1.739 -0.000) 1.897 1.171 ( -9.096 4.050 0.000) 9.957 1.202 ( -2.196 0.720 0.000) 2.311 1.277 ( 2.748 -7.479 -0.000) 7.968 1.416 ( 0.206 -2.364 -0.000) 2.373 1.532 ( 3.351 -5.843 -0.000) 6.736 1.668 ( -2.592 2.449 0.000) 3.566 1.704 ( -2.611 10.394 0.000) 10.717 1.983 ( -0.823 -0.043 -0.000) 0.824 2.034 ( -1.884 -5.202 -0.000) 5.533 2.264 ( -7.271 -12.507 -0.000) 14.467 2.380 ( 3.384 1.436 0.000) 3.676 2.596 ( 0.858 -2.308 -0.000) 2.463 2.877 ( -4.658 -1.348 -0.000) 4.850 3.154 ( -0.505 1.682 0.000) 1.756 3.665 ( 2.042 6.676 0.000) 6.981 5.799 ( 2.876 -2.075 -0.000) 3.547 6.017 ( 2.666 0.563 0.000) 2.725 6.194 ( -1.016 -0.070 -0.000) 1.019 6.495 ( -2.171 -1.890 -0.000) 2.878 6.682 ( -0.410 -2.363 -0.000) 2.398 6.911 ( -0.115 -0.108 -0.000) 0.157 7.221 ( -0.399 -1.247 -0.000) 1.310 7.299 ( -0.879 2.780 0.000) 2.916 7.413 ( 0.804 0.092 0.000) 0.809 7.774 ( -0.567 1.713 0.000) 1.804 16.319 ( -0.358 2.011 0.000) 2.042 16.390 ( 0.094 -1.304 -0.000) 1.307 16.970 ( -0.451 1.104 0.000) 1.192 17.012 ( -0.644 1.864 0.000) 1.972 17.363 ( -0.669 -1.219 -0.000) 1.390 17.691 ( 1.464 -5.096 -0.000) 5.302 17.978 ( 4.750 -11.920 -0.000) 12.831 18.129 ( 7.227 10.871 0.000) 13.054 ======================= Grid point 135 (83/100) ======================= q-point: (-0.39 -0.36 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -6.099 -1.980 -9.379) 11.361 0.785 ( -1.729 -3.960 -13.497) 14.172 1.041 ( -10.470 2.370 1.061) 10.787 1.101 ( -1.007 -7.623 0.770) 7.728 1.158 ( -1.553 -0.992 7.910) 8.121 1.323 ( -2.482 -3.983 8.129) 9.386 1.392 ( 0.683 -0.516 0.603) 1.047 1.497 ( -3.693 -5.491 1.035) 6.698 1.520 ( -0.959 -5.187 3.011) 6.073 1.698 ( -1.448 0.677 -11.225) 11.338 1.907 ( 0.311 3.622 -4.753) 5.984 1.975 ( 0.327 -5.078 -0.825) 5.155 2.058 ( -0.455 1.410 2.684) 3.066 2.526 ( 0.393 -3.645 0.592) 3.714 2.590 ( 3.024 1.726 1.468) 3.779 2.736 ( -4.305 1.712 4.670) 6.578 3.238 ( 1.373 2.467 0.246) 2.834 3.901 ( 3.643 7.535 0.278) 8.374 5.832 ( 3.259 -0.848 -0.088) 3.368 6.058 ( 2.371 -2.093 -0.923) 3.295 6.161 ( -2.072 1.661 -0.529) 2.708 6.392 ( -2.571 -2.341 -0.121) 3.479 6.610 ( -2.798 -1.812 0.406) 3.358 6.858 ( -0.722 -2.408 -0.103) 2.516 7.186 ( -0.024 -1.253 -0.035) 1.254 7.361 ( 0.267 2.851 -0.085) 2.864 7.444 ( 0.450 0.311 1.303) 1.413 7.803 ( -0.270 1.554 0.143) 1.584 16.338 ( -0.188 1.349 -1.310) 1.890 16.396 ( 0.295 1.361 0.302) 1.425 16.989 ( 0.161 0.804 0.258) 0.859 17.089 ( 0.027 6.081 -0.119) 6.083 17.375 ( -0.491 -0.827 4.276) 4.382 17.580 ( 0.581 -8.450 0.293) 8.475 17.739 ( 1.471 -12.211 -1.177) 12.355 18.492 ( 7.415 9.105 -1.426) 11.829 ======================= Grid point 136 (84/100) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -0.000 -0.000 -14.911) 14.911 0.441 ( -0.000 -0.000 -11.149) 11.149 0.954 ( 0.000 0.000 1.187) 1.187 1.032 ( 0.000 0.000 4.167) 4.167 1.161 ( -0.000 -0.000 -25.378) 25.378 1.274 ( 0.000 0.000 6.853) 6.853 1.303 ( -0.000 -0.000 -3.054) 3.054 1.414 ( 0.000 0.000 3.287) 3.287 1.481 ( 0.000 0.000 6.835) 6.835 1.675 ( 0.000 0.000 6.892) 6.892 1.884 ( -0.000 -0.000 -2.724) 2.724 1.901 ( -0.000 -0.000 -4.864) 4.864 2.060 ( 0.000 0.000 0.187) 0.187 2.536 ( 0.000 0.000 2.951) 2.951 2.565 ( -0.000 -0.000 -0.484) 0.484 2.987 ( 0.000 0.000 8.727) 8.727 3.273 ( -0.000 -0.000 -0.553) 0.553 4.046 ( 0.000 0.000 0.245) 0.245 5.863 ( -0.000 -0.000 -0.217) 0.217 6.034 ( 0.000 0.000 0.103) 0.103 6.132 ( -0.000 -0.000 -2.539) 2.539 6.324 ( -0.000 -0.000 -0.249) 0.249 6.538 ( -0.000 -0.000 -0.511) 0.511 6.817 ( -0.000 -0.000 -0.291) 0.291 7.171 ( -0.000 -0.000 -0.013) 0.013 7.402 ( 0.000 0.000 0.288) 0.288 7.484 ( 0.000 0.000 1.404) 1.404 7.833 ( 0.000 0.000 1.060) 1.060 16.345 ( 0.000 0.000 0.228) 0.228 16.415 ( -0.000 -0.000 -1.019) 1.019 17.013 ( 0.000 0.000 0.495) 0.495 17.214 ( -0.000 -0.000 -0.961) 0.961 17.374 ( -0.000 -0.000 -0.497) 0.497 17.460 ( 0.000 0.000 5.044) 5.044 17.623 ( 0.000 0.000 0.128) 0.128 18.701 ( 0.000 0.000 0.606) 0.606 ======================= Grid point 142 (85/100) ======================= q-point: (-0.40 -0.60 0.26) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 4.156 -7.202 -0.000) 8.315 1.060 ( -1.106 -3.923 -0.000) 4.076 1.127 ( -2.252 0.620 0.000) 2.336 1.212 ( -6.712 -0.211 -0.000) 6.715 1.261 ( -2.625 0.120 -0.000) 2.628 1.325 ( 2.732 -2.794 -0.000) 3.908 1.383 ( 0.409 -1.637 -0.000) 1.688 1.537 ( -7.355 7.727 0.000) 10.668 1.758 ( 2.171 2.435 0.000) 3.262 1.941 ( 0.317 -1.676 -0.000) 1.706 1.944 ( -2.092 -4.097 -0.000) 4.600 2.031 ( -3.416 9.537 0.000) 10.131 2.225 ( -15.168 -11.467 -0.000) 19.015 2.317 ( 4.815 0.880 0.000) 4.895 2.526 ( -0.531 -4.035 -0.000) 4.069 2.926 ( 0.952 0.672 0.000) 1.165 3.201 ( -3.478 0.038 -0.000) 3.479 3.584 ( 10.806 -1.065 0.000) 10.859 5.678 ( 3.070 -2.681 -0.000) 4.076 5.933 ( 3.087 -1.129 -0.000) 3.287 6.259 ( -1.421 1.674 0.000) 2.196 6.514 ( -2.234 -0.766 -0.000) 2.362 6.749 ( -3.935 3.537 0.000) 5.291 6.906 ( -1.761 -1.803 -0.000) 2.520 7.192 ( -0.290 -1.664 -0.000) 1.689 7.360 ( 0.259 2.123 0.000) 2.139 7.401 ( 0.579 0.162 0.000) 0.601 7.816 ( -0.309 1.148 0.000) 1.189 16.359 ( -0.005 -1.224 -0.000) 1.224 16.381 ( 0.159 2.707 0.000) 2.711 17.003 ( -0.894 0.580 0.000) 1.066 17.087 ( 0.408 4.617 0.000) 4.636 17.368 ( -1.313 -0.301 -0.000) 1.347 17.552 ( 0.410 -7.307 -0.000) 7.319 17.663 ( 2.093 -7.938 -0.000) 8.209 18.129 ( 10.026 5.601 0.000) 11.484 ======================= Grid point 144 (86/100) ======================= q-point: (-0.26 -0.49 0.26) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -3.121 -0.000 -13.245) 13.608 0.894 ( -8.339 -0.000 -7.768) 11.396 0.925 ( 1.837 0.000 2.205) 2.870 1.230 ( -3.076 0.000 7.357) 7.974 1.310 ( -3.335 0.000 7.849) 8.528 1.394 ( -0.128 0.000 1.869) 1.874 1.419 ( 1.500 0.000 5.176) 5.389 1.507 ( -5.563 0.000 0.825) 5.624 1.561 ( -22.014 0.000 0.773) 22.028 1.709 ( -1.524 -0.000 -13.704) 13.789 1.877 ( 2.670 -0.000 -0.602) 2.738 1.961 ( 1.662 -0.000 -4.743) 5.026 2.106 ( -2.637 0.000 0.836) 2.766 2.471 ( 0.021 0.000 2.276) 2.276 2.521 ( 6.182 -0.000 3.314) 7.014 2.864 ( -5.991 0.000 1.271) 6.124 3.221 ( 2.266 0.000 1.569) 2.757 3.820 ( 10.393 -0.000 0.184) 10.394 5.731 ( 4.624 -0.000 -0.060) 4.624 5.979 ( 3.112 -0.000 -0.777) 3.207 6.232 ( -2.516 0.000 -0.370) 2.543 6.440 ( -3.640 0.000 -0.160) 3.644 6.712 ( -6.741 0.000 2.384) 7.150 6.836 ( -0.554 0.000 -0.121) 0.567 7.172 ( -0.009 -0.000 -0.044) 0.045 7.379 ( 0.727 -0.000 -0.805) 1.084 7.436 ( 0.785 0.000 1.373) 1.581 7.827 ( -0.331 0.000 0.346) 0.479 16.343 ( -0.084 0.000 0.116) 0.143 16.417 ( 0.744 -0.000 -1.128) 1.351 16.995 ( -0.129 -0.000 -0.126) 0.181 17.198 ( 1.553 -0.000 -0.994) 1.844 17.387 ( -1.157 0.000 4.206) 4.362 17.397 ( -0.620 0.000 -0.244) 0.667 17.605 ( 0.722 -0.000 0.044) 0.723 18.381 ( 11.832 -0.000 -4.354) 12.607 ======================= Grid point 152 (87/100) ======================= q-point: (-0.28 0.28 0.28) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 5.521 -0.000 0.000) 5.521 1.063 ( 6.633 -0.000 0.000) 6.633 1.064 ( -2.261 0.000 -0.000) 2.261 1.302 ( 1.319 -0.000 0.000) 1.319 1.327 ( -3.421 0.000 -0.000) 3.421 1.339 ( -5.207 0.000 -0.000) 5.207 1.414 ( -5.354 0.000 -0.000) 5.354 1.627 ( 8.273 -0.000 0.000) 8.273 1.797 ( -5.616 0.000 -0.000) 5.616 1.879 ( 3.075 -0.000 0.000) 3.075 1.912 ( -1.178 0.000 -0.000) 1.178 2.247 ( 2.473 -0.000 0.000) 2.473 2.249 ( -4.195 0.000 -0.000) 4.195 2.427 ( -12.441 0.000 -0.000) 12.441 2.480 ( -1.378 0.000 -0.000) 1.378 2.852 ( 5.577 -0.000 0.000) 5.577 3.290 ( -3.834 0.000 -0.000) 3.834 3.313 ( 9.291 -0.000 0.000) 9.291 5.598 ( 1.234 -0.000 0.000) 1.234 5.875 ( 1.283 -0.000 0.000) 1.283 6.288 ( 0.149 -0.000 0.000) 0.149 6.540 ( -0.783 0.000 -0.000) 0.783 6.852 ( -0.055 0.000 -0.000) 0.055 6.973 ( -6.700 0.000 -0.000) 6.700 7.173 ( -0.015 0.000 -0.000) 0.015 7.375 ( 0.503 -0.000 0.000) 0.503 7.397 ( 0.004 -0.000 0.000) 0.004 7.831 ( 0.032 -0.000 0.000) 0.032 16.346 ( -0.081 0.000 -0.000) 0.081 16.404 ( 0.415 -0.000 0.000) 0.415 17.030 ( -1.106 0.000 -0.000) 1.106 17.142 ( 1.442 -0.000 0.000) 1.442 17.397 ( -1.597 0.000 -0.000) 1.597 17.417 ( -0.019 0.000 -0.000) 0.019 17.580 ( 0.181 -0.000 0.000) 0.181 17.984 ( 8.953 -0.000 0.000) 8.953 ======================= Grid point 156 (88/100) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 5.706 0.000) 5.706 0.924 ( -0.000 -1.629 -0.000) 1.629 1.018 ( 0.000 9.496 0.000) 9.496 1.130 ( 0.000 1.243 0.000) 1.243 1.237 ( -0.000 -5.674 -0.000) 5.674 1.377 ( 0.000 5.080 0.000) 5.080 1.487 ( -0.000 -0.179 -0.000) 0.179 1.534 ( 0.000 0.291 0.000) 0.291 1.567 ( 0.000 0.552 0.000) 0.552 1.824 ( -0.000 -9.409 -0.000) 9.409 1.854 ( -0.000 -0.460 -0.000) 0.460 2.086 ( -0.000 -4.178 -0.000) 4.178 2.381 ( 0.000 4.952 0.000) 4.952 2.381 ( -0.000 -7.562 -0.000) 7.562 2.719 ( -0.000 -2.088 -0.000) 2.088 2.766 ( -0.000 -2.952 -0.000) 2.952 3.080 ( 0.000 3.448 0.000) 3.448 3.440 ( 0.000 7.738 0.000) 7.738 5.880 ( -0.000 -0.042 -0.000) 0.042 6.022 ( 0.000 1.742 0.000) 1.742 6.221 ( -0.000 -1.133 -0.000) 1.133 6.492 ( -0.000 -1.471 -0.000) 1.471 6.827 ( -0.000 -5.207 -0.000) 5.207 6.922 ( -0.000 -0.319 -0.000) 0.319 7.148 ( 0.000 4.562 0.000) 4.562 7.252 ( -0.000 -1.014 -0.000) 1.014 7.433 ( -0.000 -0.134 -0.000) 0.134 7.725 ( 0.000 1.089 0.000) 1.089 16.304 ( -0.000 -1.224 -0.000) 1.224 16.404 ( 0.000 0.281 0.000) 0.281 16.946 ( 0.000 0.030 0.000) 0.030 16.977 ( 0.000 0.063 0.000) 0.063 17.394 ( -0.000 -2.483 -0.000) 2.483 17.840 ( -0.000 -3.784 -0.000) 3.784 18.013 ( 0.000 12.192 0.000) 12.192 18.341 ( -0.000 -8.765 -0.000) 8.765 ======================= Grid point 165 (89/100) ======================= q-point: (-0.59 -0.41 0.30) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -11.059 3.859 0.000) 11.713 0.960 ( -6.149 0.031 -0.000) 6.150 1.091 ( 0.803 -3.450 -0.000) 3.542 1.112 ( 0.384 -2.528 -0.000) 2.557 1.161 ( -1.897 -0.102 -0.000) 1.900 1.346 ( 3.197 -9.944 -0.000) 10.446 1.420 ( 0.122 -1.667 -0.000) 1.672 1.570 ( 0.491 -0.351 -0.000) 0.604 1.596 ( -3.941 -1.845 -0.000) 4.351 1.673 ( -0.390 3.839 0.000) 3.858 1.947 ( -1.851 3.201 0.000) 3.698 2.006 ( -0.903 -3.931 -0.000) 4.034 2.173 ( -1.910 -11.823 -0.000) 11.976 2.456 ( 3.176 4.582 0.000) 5.575 2.617 ( 1.276 -3.635 -0.000) 3.853 2.759 ( -5.729 -3.796 -0.000) 6.872 3.164 ( 0.888 3.914 0.000) 4.014 3.685 ( 0.225 11.400 0.000) 11.403 5.853 ( 2.122 -0.862 -0.000) 2.291 6.062 ( 1.588 2.651 0.000) 3.090 6.177 ( -0.544 -2.594 -0.000) 2.650 6.453 ( -1.662 -2.945 -0.000) 3.381 6.682 ( 0.284 -5.152 -0.000) 5.160 6.905 ( -0.411 -1.363 -0.000) 1.423 7.218 ( 0.117 -1.129 -0.000) 1.135 7.279 ( -0.900 4.246 0.000) 4.341 7.427 ( 0.523 0.054 0.000) 0.526 7.764 ( -0.373 1.889 0.000) 1.925 16.312 ( -0.253 2.050 0.000) 2.065 16.392 ( 0.084 -1.270 -0.000) 1.272 16.963 ( -0.179 1.144 0.000) 1.158 17.002 ( -0.322 2.205 0.000) 2.228 17.352 ( -0.370 -1.560 -0.000) 1.603 17.718 ( 1.027 -5.892 -0.000) 5.981 18.061 ( 3.097 -13.526 -0.000) 13.876 18.254 ( 4.557 13.167 0.000) 13.933 ======================= Grid point 167 (90/100) ======================= q-point: (-0.45 -0.30 0.30) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -0.000 -1.370 -9.911) 10.005 0.772 ( -0.000 -4.506 -14.258) 14.953 0.896 ( 0.000 2.729 1.224) 2.991 1.111 ( -0.000 -11.063 0.546) 11.076 1.141 ( 0.000 -2.485 8.514) 8.869 1.294 ( 0.000 -3.546 7.538) 8.330 1.403 ( 0.000 -1.005 0.899) 1.349 1.438 ( -0.000 -5.716 0.774) 5.768 1.528 ( 0.000 -4.846 2.150) 5.302 1.684 ( -0.000 1.722 -10.704) 10.841 1.913 ( -0.000 4.273 -4.558) 6.248 1.977 ( -0.000 -4.947 -1.197) 5.090 2.054 ( 0.000 1.628 2.208) 2.744 2.532 ( -0.000 -4.034 0.656) 4.087 2.602 ( -0.000 -2.602 -0.263) 2.616 2.706 ( 0.000 6.382 7.957) 10.200 3.253 ( 0.000 2.750 -0.368) 2.775 3.937 ( 0.000 9.200 0.143) 9.201 5.869 ( -0.000 -0.241 -0.136) 0.277 6.083 ( -0.000 -4.134 0.079) 4.135 6.139 ( -0.000 3.248 -1.770) 3.699 6.363 ( -0.000 -2.970 0.035) 2.971 6.579 ( -0.000 -3.085 -0.347) 3.104 6.851 ( -0.000 -2.246 -0.173) 2.253 7.186 ( -0.000 -1.249 -0.053) 1.250 7.364 ( 0.000 3.057 0.194) 3.063 7.449 ( 0.000 0.277 1.283) 1.312 7.800 ( 0.000 1.615 0.133) 1.620 16.336 ( -0.000 1.516 -1.411) 2.071 16.399 ( 0.000 1.473 0.403) 1.527 16.992 ( 0.000 0.999 0.412) 1.080 17.089 ( 0.000 6.270 -0.060) 6.270 17.370 ( 0.000 -0.919 4.337) 4.433 17.586 ( -0.000 -8.544 0.337) 8.550 17.755 ( -0.000 -13.136 -1.268) 13.198 18.573 ( 0.000 10.057 0.133) 10.058 ======================= Grid point 174 (91/100) ======================= q-point: (-0.46 -0.54 0.32) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 1.238 -4.064 -0.000) 4.248 1.035 ( -2.666 -5.925 -0.000) 6.497 1.064 ( -3.055 -0.119 -0.000) 3.057 1.074 ( -4.328 -4.437 -0.000) 6.198 1.193 ( -3.586 -1.845 -0.000) 4.033 1.333 ( -12.569 8.021 0.000) 14.911 1.373 ( 1.198 -1.419 -0.000) 1.857 1.421 ( 2.914 -3.759 -0.000) 4.756 1.677 ( -9.578 -2.583 -0.000) 9.920 1.895 ( -2.613 1.461 0.000) 2.994 1.960 ( 1.193 -5.354 -0.000) 5.486 1.983 ( -1.133 5.375 0.000) 5.493 2.027 ( -2.975 -4.005 -0.000) 4.989 2.435 ( 6.313 2.584 0.000) 6.821 2.518 ( -0.184 -4.735 -0.000) 4.738 2.853 ( -7.350 -0.587 -0.000) 7.373 3.189 ( 1.901 1.358 0.000) 2.337 3.780 ( 7.861 3.673 0.000) 8.677 5.754 ( 4.103 -1.865 -0.000) 4.507 6.005 ( 3.693 -1.273 -0.000) 3.907 6.215 ( -2.657 1.600 0.000) 3.101 6.457 ( -3.185 -1.403 -0.000) 3.480 6.668 ( -3.685 0.893 0.000) 3.791 6.878 ( -1.108 -2.556 -0.000) 2.786 7.188 ( -0.101 -1.342 -0.000) 1.346 7.363 ( 0.039 2.545 0.000) 2.546 7.415 ( 0.751 0.110 0.000) 0.759 7.809 ( -0.384 1.286 0.000) 1.342 16.359 ( 0.004 -1.382 -0.000) 1.382 16.384 ( 0.158 3.475 0.000) 3.478 16.990 ( -0.374 0.645 0.000) 0.746 17.091 ( 0.073 5.712 0.000) 5.712 17.344 ( -1.005 -0.546 -0.000) 1.143 17.564 ( 0.687 -7.590 -0.000) 7.621 17.710 ( 2.356 -10.758 -0.000) 11.013 18.336 ( 9.770 7.571 0.000) 12.360 ======================= Grid point 176 (92/100) ======================= q-point: (-0.32 -0.43 0.32) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -1.795 -0.000 -14.382) 14.494 0.735 ( -6.475 -0.000 -9.705) 11.667 0.952 ( 0.707 0.000 2.004) 2.125 1.131 ( -16.402 0.000 0.862) 16.424 1.155 ( -3.517 0.000 9.174) 9.825 1.266 ( -2.088 0.000 8.637) 8.886 1.397 ( -0.152 0.000 1.260) 1.269 1.398 ( -3.470 0.000 1.318) 3.712 1.456 ( 0.752 0.000 2.503) 2.614 1.695 ( -0.103 -0.000 -14.586) 14.586 1.916 ( 1.239 -0.000 -1.382) 1.856 1.991 ( 1.125 -0.000 -4.754) 4.885 2.065 ( -1.284 0.000 0.615) 1.424 2.473 ( 0.120 0.000 2.773) 2.775 2.596 ( -0.127 -0.000 -0.525) 0.540 2.776 ( -0.843 0.000 8.605) 8.646 3.265 ( 1.669 -0.000 0.275) 1.691 3.985 ( 5.516 -0.000 0.177) 5.519 5.822 ( 3.851 -0.000 -0.119) 3.852 6.026 ( 1.125 -0.000 -0.589) 1.270 6.188 ( -1.284 -0.000 -0.921) 1.581 6.366 ( -3.210 0.000 -0.173) 3.215 6.595 ( -4.344 0.000 0.574) 4.382 6.826 ( -0.382 0.000 -0.158) 0.413 7.172 ( -0.004 -0.000 -0.048) 0.048 7.392 ( 0.462 -0.000 -0.113) 0.476 7.448 ( 0.398 0.000 1.514) 1.566 7.821 ( -0.202 0.000 0.365) 0.417 16.342 ( -0.054 0.000 0.157) 0.166 16.431 ( 0.562 -0.000 -1.083) 1.220 16.999 ( 0.390 -0.000 0.152) 0.419 17.225 ( 0.941 -0.000 -1.016) 1.385 17.369 ( -0.569 0.000 4.172) 4.211 17.387 ( -0.377 -0.000 -0.288) 0.474 17.617 ( 0.436 -0.000 0.039) 0.437 18.597 ( 8.433 -0.000 -1.523) 8.570 ======================= Grid point 184 (93/100) ======================= q-point: (-0.33 -0.67 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 3.848 -0.000 0.000) 3.848 1.018 ( -2.155 0.000 -0.000) 2.155 1.136 ( -0.593 0.000 -0.000) 0.593 1.210 ( -7.276 0.000 -0.000) 7.276 1.261 ( -5.076 0.000 -0.000) 5.076 1.296 ( 1.552 -0.000 0.000) 1.552 1.366 ( 0.519 -0.000 0.000) 0.519 1.647 ( -6.695 0.000 -0.000) 6.695 1.791 ( 5.449 -0.000 0.000) 5.449 1.889 ( -0.886 0.000 -0.000) 0.886 1.917 ( -2.570 0.000 -0.000) 2.570 2.070 ( -16.773 0.000 -0.000) 16.773 2.165 ( -3.891 0.000 -0.000) 3.891 2.330 ( 5.674 -0.000 0.000) 5.674 2.457 ( -0.876 0.000 -0.000) 0.876 2.936 ( 1.116 -0.000 0.000) 1.116 3.202 ( -3.370 0.000 -0.000) 3.370 3.570 ( 13.458 -0.000 0.000) 13.458 5.647 ( 3.427 -0.000 0.000) 3.427 5.920 ( 2.968 -0.000 0.000) 2.968 6.277 ( -1.294 0.000 -0.000) 1.294 6.506 ( -2.499 0.000 -0.000) 2.499 6.828 ( -7.186 0.000 -0.000) 7.186 6.847 ( -0.397 0.000 -0.000) 0.397 7.173 ( -0.015 0.000 -0.000) 0.015 7.385 ( 0.426 -0.000 0.000) 0.426 7.403 ( 0.544 -0.000 0.000) 0.544 7.829 ( -0.233 0.000 -0.000) 0.233 16.344 ( -0.106 0.000 -0.000) 0.106 16.415 ( 0.634 -0.000 0.000) 0.634 17.009 ( -0.896 0.000 -0.000) 0.896 17.176 ( 1.780 -0.000 0.000) 1.780 17.365 ( -1.456 0.000 -0.000) 1.456 17.411 ( -0.508 0.000 -0.000) 0.508 17.590 ( 0.669 -0.000 0.000) 0.669 18.192 ( 11.091 -0.000 0.000) 11.091 ======================= Grid point 198 (94/100) ======================= q-point: (-0.64 -0.36 0.36) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 4.393 0.000) 4.393 0.894 ( -0.000 -0.930 -0.000) 0.930 1.113 ( -0.000 -5.644 -0.000) 5.644 1.117 ( -0.000 -2.880 -0.000) 2.880 1.129 ( 0.000 0.770 0.000) 0.770 1.387 ( -0.000 -11.520 -0.000) 11.520 1.421 ( -0.000 -0.866 -0.000) 0.866 1.544 ( -0.000 -3.135 -0.000) 3.135 1.571 ( 0.000 3.119 0.000) 3.119 1.673 ( -0.000 -0.227 -0.000) 0.227 1.928 ( 0.000 4.998 0.000) 4.998 1.997 ( -0.000 -3.339 -0.000) 3.339 2.158 ( -0.000 -10.745 -0.000) 10.745 2.491 ( 0.000 5.425 0.000) 5.425 2.646 ( -0.000 -4.717 -0.000) 4.717 2.680 ( -0.000 -4.214 -0.000) 4.214 3.175 ( 0.000 4.592 0.000) 4.592 3.686 ( 0.000 13.057 0.000) 13.057 5.876 ( -0.000 -0.252 -0.000) 0.252 6.079 ( 0.000 3.445 0.000) 3.445 6.172 ( -0.000 -3.524 -0.000) 3.524 6.435 ( -0.000 -3.494 -0.000) 3.494 6.686 ( -0.000 -6.412 -0.000) 6.412 6.899 ( -0.000 -1.751 -0.000) 1.751 7.221 ( -0.000 -1.709 -0.000) 1.709 7.268 ( 0.000 5.484 0.000) 5.484 7.432 ( 0.000 0.045 0.000) 0.045 7.760 ( 0.000 1.961 0.000) 1.961 16.310 ( 0.000 2.057 0.000) 2.057 16.393 ( -0.000 -1.259 -0.000) 1.259 16.962 ( 0.000 1.197 0.000) 1.197 16.999 ( 0.000 2.295 0.000) 2.295 17.348 ( -0.000 -1.678 -0.000) 1.678 17.729 ( -0.000 -6.196 -0.000) 6.196 18.094 ( -0.000 -14.153 -0.000) 14.153 18.302 ( 0.000 14.071 0.000) 14.071 ======================= Grid point 208 (95/100) ======================= q-point: (-0.52 -0.48 0.37) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -6.537 -0.379 -0.000) 6.548 1.001 ( -4.936 -1.035 -0.000) 5.044 1.019 ( -1.222 -2.264 -0.000) 2.573 1.050 ( -4.986 -1.229 -0.000) 5.135 1.101 ( -1.665 -8.907 -0.000) 9.062 1.124 ( -2.859 -3.038 -0.000) 4.172 1.390 ( 0.592 -0.876 -0.000) 1.057 1.472 ( 1.781 -4.528 -0.000) 4.866 1.497 ( -6.436 -6.989 -0.000) 9.501 1.849 ( -1.679 5.519 0.000) 5.768 1.977 ( 0.221 2.998 0.000) 3.006 1.981 ( 0.797 -5.218 -0.000) 5.278 2.016 ( 0.387 2.556 0.000) 2.586 2.519 ( 0.245 -5.310 -0.000) 5.316 2.552 ( 4.540 3.876 0.000) 5.970 2.690 ( -7.245 -2.257 -0.000) 7.588 3.235 ( 1.950 2.456 0.000) 3.136 3.898 ( 3.741 7.574 0.000) 8.447 5.833 ( 3.298 -0.824 -0.000) 3.399 6.068 ( 1.967 -2.481 -0.000) 3.166 6.167 ( -1.481 2.148 0.000) 2.609 6.393 ( -2.701 -2.283 -0.000) 3.536 6.606 ( -2.185 -1.875 -0.000) 2.879 6.860 ( -0.653 -2.406 -0.000) 2.493 7.187 ( -0.008 -1.263 -0.000) 1.263 7.363 ( -0.058 2.907 0.000) 2.908 7.429 ( 0.505 0.087 0.000) 0.513 7.802 ( -0.250 1.404 0.000) 1.426 16.359 ( 0.012 -1.533 -0.000) 1.533 16.387 ( 0.095 4.202 0.000) 4.203 16.987 ( 0.021 0.910 0.000) 0.910 17.091 ( -0.027 6.393 0.000) 6.393 17.328 ( -0.545 -0.700 -0.000) 0.887 17.577 ( 0.539 -7.925 -0.000) 7.943 17.752 ( 1.560 -13.144 -0.000) 13.236 18.505 ( 6.226 9.258 0.000) 11.156 ======================= Grid point 210 (96/100) ======================= q-point: (-0.37 -0.37 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -0.000 -0.000 -10.837) 10.837 0.713 ( -0.000 -0.000 -14.902) 14.902 0.932 ( 0.000 0.000 0.860) 0.860 0.967 ( 0.000 0.000 2.090) 2.090 1.114 ( 0.000 0.000 8.926) 8.926 1.247 ( 0.000 0.000 9.213) 9.213 1.359 ( 0.000 0.000 1.952) 1.952 1.395 ( 0.000 0.000 0.809) 0.809 1.466 ( 0.000 0.000 0.666) 0.666 1.696 ( -0.000 -0.000 -14.270) 14.270 1.929 ( -0.000 -0.000 -1.611) 1.611 2.003 ( -0.000 -0.000 -4.744) 4.744 2.052 ( 0.000 0.000 0.314) 0.314 2.474 ( 0.000 0.000 2.937) 2.937 2.573 ( -0.000 -0.000 -0.307) 0.307 2.787 ( 0.000 0.000 10.368) 10.368 3.283 ( -0.000 -0.000 -0.391) 0.391 4.042 ( 0.000 0.000 0.171) 0.171 5.866 ( -0.000 -0.000 -0.152) 0.152 6.032 ( 0.000 0.000 0.071) 0.071 6.179 ( -0.000 -0.000 -1.957) 1.957 6.328 ( -0.000 -0.000 -0.169) 0.169 6.548 ( -0.000 -0.000 -0.359) 0.359 6.822 ( -0.000 -0.000 -0.169) 0.169 7.172 ( -0.000 -0.000 -0.050) 0.050 7.397 ( 0.000 0.000 0.196) 0.196 7.452 ( 0.000 0.000 1.501) 1.501 7.819 ( 0.000 0.000 0.381) 0.381 16.341 ( 0.000 0.000 0.174) 0.174 16.437 ( -0.000 -0.000 -1.028) 1.028 17.004 ( 0.000 0.000 0.350) 0.350 17.235 ( -0.000 -0.000 -1.011) 1.011 17.363 ( 0.000 0.000 4.178) 4.178 17.383 ( -0.000 -0.000 -0.301) 0.301 17.622 ( 0.000 0.000 0.034) 0.034 18.690 ( 0.000 0.000 0.454) 0.454 ======================= Grid point 218 (97/100) ======================= q-point: (-0.39 -0.61 0.39) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 1.888 -0.000 0.000) 1.888 0.981 ( -1.296 0.000 -0.000) 1.296 1.048 ( -8.203 0.000 -0.000) 8.203 1.075 ( -4.014 0.000 -0.000) 4.014 1.156 ( -4.715 0.000 -0.000) 4.715 1.358 ( 3.290 -0.000 0.000) 3.290 1.380 ( 0.586 -0.000 0.000) 0.586 1.503 ( -6.834 0.000 -0.000) 6.834 1.553 ( -22.602 0.000 -0.000) 22.602 1.879 ( -0.106 0.000 -0.000) 0.106 1.883 ( 3.368 -0.000 0.000) 3.368 2.014 ( 1.799 -0.000 0.000) 1.799 2.096 ( -2.689 0.000 -0.000) 2.689 2.444 ( -0.379 0.000 -0.000) 0.379 2.467 ( 7.149 -0.000 0.000) 7.149 2.849 ( -8.415 0.000 -0.000) 8.415 3.205 ( 2.739 -0.000 0.000) 2.739 3.818 ( 10.392 -0.000 0.000) 10.392 5.732 ( 4.652 -0.000 0.000) 4.652 5.988 ( 3.281 -0.000 0.000) 3.281 6.236 ( -2.510 0.000 -0.000) 2.510 6.441 ( -3.625 0.000 -0.000) 3.625 6.690 ( -6.017 0.000 -0.000) 6.017 6.837 ( -0.527 0.000 -0.000) 0.527 7.173 ( -0.008 0.000 -0.000) 0.008 7.392 ( 0.212 -0.000 0.000) 0.212 7.416 ( 0.731 -0.000 0.000) 0.731 7.823 ( -0.308 0.000 -0.000) 0.308 16.342 ( -0.109 0.000 -0.000) 0.109 16.430 ( 0.744 -0.000 0.000) 0.744 16.997 ( -0.231 0.000 -0.000) 0.231 17.211 ( 1.592 -0.000 0.000) 1.592 17.339 ( -1.108 0.000 -0.000) 1.108 17.399 ( -0.586 0.000 -0.000) 0.586 17.605 ( 0.721 -0.000 0.000) 0.721 18.422 ( 10.853 -0.000 0.000) 10.853 ======================= Grid point 243 (98/100) ======================= q-point: (-0.57 -0.43 0.43) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 1.910 0.000) 1.910 0.896 ( 0.000 1.304 0.000) 1.304 1.009 ( -0.000 -3.727 -0.000) 3.727 1.024 ( -0.000 -4.844 -0.000) 4.844 1.091 ( -0.000 -3.022 -0.000) 3.022 1.108 ( -0.000 -12.723 -0.000) 12.723 1.396 ( -0.000 -0.995 -0.000) 0.995 1.430 ( -0.000 -6.620 -0.000) 6.620 1.490 ( -0.000 -4.602 -0.000) 4.602 1.831 ( 0.000 6.678 0.000) 6.678 1.981 ( 0.000 2.791 0.000) 2.791 1.990 ( -0.000 -4.567 -0.000) 4.567 2.021 ( 0.000 3.318 0.000) 3.318 2.525 ( -0.000 -6.061 -0.000) 6.061 2.602 ( 0.000 4.353 0.000) 4.353 2.605 ( -0.000 -2.562 -0.000) 2.562 3.256 ( 0.000 2.773 0.000) 2.773 3.936 ( 0.000 9.175 0.000) 9.175 5.871 ( -0.000 -0.226 -0.000) 0.226 6.082 ( -0.000 -4.130 -0.000) 4.130 6.158 ( 0.000 3.456 0.000) 3.456 6.363 ( -0.000 -2.818 -0.000) 2.818 6.583 ( -0.000 -3.070 -0.000) 3.070 6.853 ( -0.000 -2.265 -0.000) 2.265 7.187 ( -0.000 -1.271 -0.000) 1.271 7.362 ( 0.000 3.055 0.000) 3.055 7.434 ( 0.000 0.082 0.000) 0.082 7.799 ( 0.000 1.451 0.000) 1.451 16.359 ( -0.000 -1.598 -0.000) 1.598 16.388 ( 0.000 4.505 0.000) 4.505 16.987 ( 0.000 1.074 0.000) 1.074 17.091 ( 0.000 6.601 0.000) 6.601 17.323 ( -0.000 -0.751 -0.000) 0.751 17.583 ( -0.000 -8.054 -0.000) 8.054 17.769 ( -0.000 -14.082 -0.000) 14.082 18.572 ( 0.000 9.949 0.000) 9.949 ======================= Grid point 252 (99/100) ======================= q-point: (-0.44 -0.56 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -6.080 0.000 -0.000) 6.080 0.920 ( -0.175 0.000 -0.000) 0.175 0.973 ( 0.288 -0.000 0.000) 0.288 1.000 ( -2.967 0.000 -0.000) 2.967 1.078 ( -2.704 0.000 -0.000) 2.704 1.131 ( -17.024 0.000 -0.000) 17.024 1.385 ( -4.293 0.000 -0.000) 4.293 1.388 ( 0.197 -0.000 0.000) 0.197 1.412 ( 1.869 -0.000 0.000) 1.869 1.883 ( 0.380 -0.000 0.000) 0.380 1.931 ( 1.462 -0.000 0.000) 1.462 2.046 ( 1.160 -0.000 0.000) 1.160 2.060 ( -0.848 0.000 -0.000) 0.848 2.440 ( -0.088 0.000 -0.000) 0.088 2.598 ( 5.040 -0.000 0.000) 5.040 2.667 ( -7.910 0.000 -0.000) 7.910 3.262 ( 2.292 -0.000 0.000) 2.292 3.983 ( 5.522 -0.000 0.000) 5.522 5.824 ( 3.879 -0.000 0.000) 3.879 6.032 ( 0.655 -0.000 0.000) 0.655 6.198 ( -0.558 0.000 -0.000) 0.558 6.367 ( -3.211 0.000 -0.000) 3.211 6.590 ( -3.593 0.000 -0.000) 3.593 6.828 ( -0.369 0.000 -0.000) 0.369 7.173 ( -0.002 0.000 -0.000) 0.002 7.395 ( 0.054 -0.000 0.000) 0.054 7.430 ( 0.499 -0.000 0.000) 0.499 7.818 ( -0.200 0.000 -0.000) 0.200 16.340 ( -0.071 0.000 -0.000) 0.071 16.443 ( 0.515 -0.000 0.000) 0.515 16.998 ( 0.220 -0.000 0.000) 0.220 17.238 ( 0.967 -0.000 0.000) 0.967 17.321 ( -0.597 0.000 -0.000) 0.597 17.389 ( -0.362 0.000 -0.000) 0.362 17.617 ( 0.439 -0.000 0.000) 0.439 18.611 ( 6.966 -0.000 0.000) 6.966 ======================= Grid point 287 (100/100) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -0.000 -0.000 -0.000) 0.000 0.923 ( -0.000 -0.000 -0.000) 0.000 0.930 ( -0.000 -0.000 -0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 0.979 ( -0.000 -0.000 -0.000) 0.000 1.050 ( -0.000 -0.000 -0.000) 0.000 1.339 ( -0.000 -0.000 -0.000) 0.000 1.390 ( -0.000 -0.000 -0.000) 0.000 1.432 ( -0.000 -0.000 -0.000) 0.000 1.888 ( -0.000 -0.000 -0.000) 0.000 1.945 ( -0.000 -0.000 -0.000) 0.000 2.054 ( -0.000 -0.000 -0.000) 0.000 2.058 ( -0.000 -0.000 -0.000) 0.000 2.439 ( -0.000 -0.000 -0.000) 0.000 2.577 ( -0.000 -0.000 -0.000) 0.000 2.653 ( -0.000 -0.000 -0.000) 0.000 3.287 ( -0.000 -0.000 -0.000) 0.000 4.040 ( -0.000 -0.000 -0.000) 0.000 5.868 ( -0.000 -0.000 -0.000) 0.000 6.031 ( -0.000 -0.000 -0.000) 0.000 6.201 ( -0.000 -0.000 -0.000) 0.000 6.330 ( -0.000 -0.000 -0.000) 0.000 6.551 ( -0.000 -0.000 -0.000) 0.000 6.824 ( -0.000 -0.000 -0.000) 0.000 7.173 ( -0.000 -0.000 -0.000) 0.000 7.395 ( -0.000 -0.000 -0.000) 0.000 7.435 ( -0.000 -0.000 -0.000) 0.000 7.816 ( -0.000 -0.000 -0.000) 0.000 16.339 ( -0.000 -0.000 -0.000) 0.000 16.449 ( -0.000 -0.000 -0.000) 0.000 17.001 ( -0.000 -0.000 -0.000) 0.000 17.249 ( -0.000 -0.000 -0.000) 0.000 17.315 ( -0.000 -0.000 -0.000) 0.000 17.386 ( -0.000 -0.000 -0.000) 0.000 17.622 ( -0.000 -0.000 -0.000) 0.000 18.685 ( -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 3/18144 10.0 8.363 7.971 10.927 0.000 0.000 0.000 3/18144 20.0 2.817 2.810 4.008 0.000 0.000 0.000 3/18144 30.0 1.638 1.752 2.345 0.000 0.000 0.000 3/18144 40.0 1.175 1.314 1.659 0.000 0.000 0.000 3/18144 50.0 0.937 1.075 1.290 0.000 0.000 0.000 3/18144 60.0 0.793 0.926 1.062 0.000 0.000 0.000 3/18144 70.0 0.695 0.823 0.906 0.000 0.000 0.000 3/18144 80.0 0.624 0.746 0.793 0.000 0.000 0.000 3/18144 90.0 0.569 0.686 0.706 0.000 0.000 0.000 3/18144 100.0 0.524 0.636 0.638 0.000 0.000 0.000 3/18144 110.0 0.487 0.596 0.583 0.000 0.000 0.000 3/18144 120.0 0.456 0.561 0.538 0.000 0.000 0.000 3/18144 130.0 0.429 0.532 0.499 0.000 0.000 0.000 3/18144 140.0 0.405 0.506 0.467 0.000 0.000 0.000 3/18144 150.0 0.385 0.484 0.439 0.000 0.000 0.000 3/18144 160.0 0.367 0.464 0.414 0.000 0.000 0.000 3/18144 170.0 0.351 0.446 0.393 0.000 0.000 0.000 3/18144 180.0 0.336 0.430 0.373 0.000 0.000 0.000 3/18144 190.0 0.323 0.415 0.356 0.000 0.000 0.000 3/18144 200.0 0.311 0.402 0.341 0.000 0.000 0.000 3/18144 210.0 0.300 0.390 0.327 0.000 0.000 0.000 3/18144 220.0 0.289 0.378 0.314 0.000 0.000 0.000 3/18144 230.0 0.280 0.367 0.302 0.000 0.000 0.000 3/18144 240.0 0.271 0.357 0.291 0.000 0.000 0.000 3/18144 250.0 0.263 0.347 0.281 0.000 0.000 0.000 3/18144 260.0 0.255 0.338 0.271 0.000 0.000 0.000 3/18144 270.0 0.248 0.330 0.263 0.000 0.000 0.000 3/18144 280.0 0.241 0.321 0.254 0.000 0.000 0.000 3/18144 290.0 0.234 0.313 0.247 0.000 0.000 0.000 3/18144 300.0 0.228 0.306 0.240 0.000 0.000 0.000 3/18144 310.0 0.222 0.299 0.233 0.000 0.000 0.000 3/18144 320.0 0.217 0.292 0.226 0.000 0.000 0.000 3/18144 330.0 0.211 0.285 0.220 0.000 0.000 0.000 3/18144 340.0 0.206 0.279 0.214 0.000 0.000 0.000 3/18144 350.0 0.201 0.273 0.209 0.000 0.000 0.000 3/18144 360.0 0.197 0.267 0.204 0.000 0.000 0.000 3/18144 370.0 0.192 0.261 0.199 0.000 0.000 0.000 3/18144 380.0 0.188 0.256 0.194 0.000 0.000 0.000 3/18144 390.0 0.184 0.251 0.189 0.000 0.000 0.000 3/18144 400.0 0.180 0.246 0.185 0.000 0.000 0.000 3/18144 410.0 0.176 0.241 0.181 0.000 0.000 0.000 3/18144 420.0 0.173 0.236 0.177 0.000 0.000 0.000 3/18144 430.0 0.169 0.232 0.173 0.000 0.000 0.000 3/18144 440.0 0.166 0.227 0.170 0.000 0.000 0.000 3/18144 450.0 0.163 0.223 0.166 0.000 0.000 0.000 3/18144 460.0 0.160 0.219 0.163 0.000 0.000 0.000 3/18144 470.0 0.157 0.215 0.160 0.000 0.000 0.000 3/18144 480.0 0.154 0.211 0.157 0.000 0.000 0.000 3/18144 490.0 0.151 0.208 0.154 0.000 0.000 0.000 3/18144 500.0 0.148 0.204 0.151 0.000 0.000 0.000 3/18144 510.0 0.146 0.200 0.148 0.000 0.000 0.000 3/18144 520.0 0.143 0.197 0.145 0.000 0.000 0.000 3/18144 530.0 0.141 0.194 0.143 0.000 0.000 0.000 3/18144 540.0 0.138 0.191 0.140 0.000 0.000 0.000 3/18144 550.0 0.136 0.188 0.138 0.000 0.000 0.000 3/18144 560.0 0.134 0.185 0.135 0.000 0.000 0.000 3/18144 570.0 0.132 0.182 0.133 0.000 0.000 0.000 3/18144 580.0 0.130 0.179 0.131 0.000 0.000 0.000 3/18144 590.0 0.128 0.176 0.129 0.000 0.000 0.000 3/18144 600.0 0.126 0.174 0.127 0.000 0.000 0.000 3/18144 610.0 0.124 0.171 0.125 0.000 0.000 0.000 3/18144 620.0 0.122 0.169 0.123 0.000 0.000 0.000 3/18144 630.0 0.120 0.166 0.121 0.000 0.000 0.000 3/18144 640.0 0.118 0.164 0.119 0.000 0.000 0.000 3/18144 650.0 0.117 0.162 0.118 0.000 0.000 0.000 3/18144 660.0 0.115 0.159 0.116 0.000 0.000 0.000 3/18144 670.0 0.113 0.157 0.114 0.000 0.000 0.000 3/18144 680.0 0.112 0.155 0.113 0.000 0.000 0.000 3/18144 690.0 0.110 0.153 0.111 0.000 0.000 0.000 3/18144 700.0 0.109 0.151 0.109 0.000 0.000 0.000 3/18144 710.0 0.107 0.149 0.108 0.000 0.000 0.000 3/18144 720.0 0.106 0.147 0.107 0.000 0.000 0.000 3/18144 730.0 0.105 0.145 0.105 0.000 0.000 0.000 3/18144 740.0 0.103 0.143 0.104 0.000 0.000 0.000 3/18144 750.0 0.102 0.142 0.102 0.000 0.000 0.000 3/18144 760.0 0.101 0.140 0.101 0.000 0.000 0.000 3/18144 770.0 0.100 0.138 0.100 0.000 0.000 0.000 3/18144 780.0 0.098 0.137 0.099 0.000 0.000 0.000 3/18144 790.0 0.097 0.135 0.097 0.000 0.000 0.000 3/18144 800.0 0.096 0.133 0.096 0.000 0.000 0.000 3/18144 810.0 0.095 0.132 0.095 0.000 0.000 0.000 3/18144 820.0 0.094 0.130 0.094 0.000 0.000 0.000 3/18144 830.0 0.093 0.129 0.093 0.000 0.000 0.000 3/18144 840.0 0.092 0.127 0.092 0.000 0.000 0.000 3/18144 850.0 0.091 0.126 0.091 0.000 0.000 0.000 3/18144 860.0 0.090 0.125 0.090 0.000 0.000 0.000 3/18144 870.0 0.089 0.123 0.089 0.000 0.000 0.000 3/18144 880.0 0.088 0.122 0.088 0.000 0.000 0.000 3/18144 890.0 0.087 0.121 0.087 0.000 0.000 0.000 3/18144 900.0 0.086 0.119 0.086 0.000 0.000 0.000 3/18144 910.0 0.085 0.118 0.085 0.000 0.000 0.000 3/18144 920.0 0.084 0.117 0.084 0.000 0.000 0.000 3/18144 930.0 0.083 0.116 0.083 0.000 0.000 0.000 3/18144 940.0 0.082 0.114 0.082 0.000 0.000 0.000 3/18144 950.0 0.081 0.113 0.081 0.000 0.000 0.000 3/18144 960.0 0.081 0.112 0.081 0.000 0.000 0.000 3/18144 970.0 0.080 0.111 0.080 0.000 0.000 0.000 3/18144 980.0 0.079 0.110 0.079 0.000 0.000 0.000 3/18144 990.0 0.078 0.109 0.078 0.000 0.000 0.000 3/18144 1000.0 0.077 0.108 0.077 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m11504.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:37:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|