----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:36:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.632959946498195 0.000000000000000 0.000000000000000 b -2.816479973249097 4.878286412167669 0.000000000000000 c 0.000000000000000 0.000000000000000 13.748191640000000 Atomic positions (fractional): *1 K 0.33333333333333 0.66666666666667 0.59163021868635 39.098 *2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 3 K 0.66666666666667 0.33333333333333 0.40836978131365 39.098 4 K 0.33333333333333 0.66666666666667 0.90836978131365 39.098 5 K 0.66666666666667 0.33333333333333 0.09163021868635 39.098 6 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 *7 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 8 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 *9 Si 0.33333333333333 0.66666666666667 0.37113620596668 28.085 10 Si 0.66666666666667 0.33333333333333 0.62886379403332 28.085 11 Si 0.66666666666667 0.33333333333333 0.87113620596668 28.085 12 Si 0.33333333333333 0.66666666666667 0.12886379403332 28.085 *13 O 0.34876692863610 0.17438346431805 0.59183263830827 15.999 14 O 0.82561653568195 0.65123307136390 0.90816736169173 15.999 15 O 0.17438346431805 0.82561653568195 0.40816736169173 15.999 16 O 0.17438346431805 0.34876692863610 0.09183263830827 15.999 17 O 0.65123307136390 0.82561653568195 0.09183263830827 15.999 18 O 0.65123307136390 0.82561653568195 0.40816736169173 15.999 19 O 0.34876692863610 0.17438346431805 0.90816736169173 15.999 20 O 0.17438346431805 0.34876692863610 0.40816736169173 15.999 21 O 0.82561653568195 0.65123307136390 0.59183263830827 15.999 22 O 0.17438346431805 0.82561653568195 0.09183263830827 15.999 23 O 0.82561653568195 0.17438346431805 0.90816736169173 15.999 24 O 0.82561653568195 0.17438346431805 0.59183263830827 15.999 *25 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 26 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.632959946498195 0.000000000000000 0.000000000000000 b -2.816479973249097 4.878286412167669 0.000000000000000 c 0.000000000000000 0.000000000000000 13.748191640000000 Atomic positions (fractional): *1 K 0.33333333333333 0.66666666666667 0.59163021868635 39.098 > 1 *2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.66666666666667 0.33333333333333 0.40836978131365 39.098 > 3 4 K 0.33333333333333 0.66666666666667 0.90836978131365 39.098 > 4 5 K 0.66666666666667 0.33333333333333 0.09163021868635 39.098 > 5 6 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 6 *7 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 7 8 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 8 *9 Si 0.33333333333333 0.66666666666667 0.37113620596668 28.085 > 9 10 Si 0.66666666666667 0.33333333333333 0.62886379403332 28.085 > 10 11 Si 0.66666666666667 0.33333333333333 0.87113620596668 28.085 > 11 12 Si 0.33333333333333 0.66666666666667 0.12886379403332 28.085 > 12 *13 O 0.34876692863610 0.17438346431805 0.59183263830827 15.999 > 13 14 O 0.82561653568195 0.65123307136390 0.90816736169173 15.999 > 14 15 O 0.17438346431805 0.82561653568195 0.40816736169173 15.999 > 15 16 O 0.17438346431805 0.34876692863610 0.09183263830827 15.999 > 16 17 O 0.65123307136390 0.82561653568195 0.09183263830827 15.999 > 17 18 O 0.65123307136390 0.82561653568195 0.40816736169173 15.999 > 18 19 O 0.34876692863610 0.17438346431805 0.90816736169173 15.999 > 19 20 O 0.17438346431805 0.34876692863610 0.40816736169173 15.999 > 20 21 O 0.82561653568195 0.65123307136390 0.59183263830827 15.999 > 21 22 O 0.17438346431805 0.82561653568195 0.09183263830827 15.999 > 22 23 O 0.82561653568195 0.17438346431805 0.90816736169173 15.999 > 23 24 O 0.82561653568195 0.17438346431805 0.59183263830827 15.999 > 24 *25 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 25 26 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.265919892996390 0.000000000000000 0.000000000000000 b -5.632959946498194 9.756572824335338 0.000000000000000 c 0.000000000000000 0.000000000000000 13.748191640000000 Atomic positions (fractional): *1 K 0.16666666666667 0.33333333333333 0.59163021868635 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.59163021868635 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.59163021868635 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.59163021868635 39.098 > 1 *5 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 6 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 2 7 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 2 8 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 2 9 K 0.33333333333333 0.16666666666667 0.40836978131365 39.098 > 3 10 K 0.83333333333333 0.16666666666667 0.40836978131365 39.098 > 3 11 K 0.33333333333333 0.66666666666667 0.40836978131365 39.098 > 3 12 K 0.83333333333333 0.66666666666667 0.40836978131365 39.098 > 3 13 K 0.16666666666667 0.33333333333333 0.90836978131365 39.098 > 4 14 K 0.66666666666667 0.33333333333333 0.90836978131365 39.098 > 4 15 K 0.16666666666667 0.83333333333333 0.90836978131365 39.098 > 4 16 K 0.66666666666667 0.83333333333333 0.90836978131365 39.098 > 4 17 K 0.33333333333333 0.16666666666667 0.09163021868635 39.098 > 5 18 K 0.83333333333333 0.16666666666667 0.09163021868635 39.098 > 5 19 K 0.33333333333333 0.66666666666667 0.09163021868635 39.098 > 5 20 K 0.83333333333333 0.66666666666667 0.09163021868635 39.098 > 5 21 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 6 22 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 6 23 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 6 24 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 6 *25 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 7 26 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 7 27 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 7 28 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 7 29 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 8 30 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 8 31 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 8 32 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 8 *33 Si 0.16666666666667 0.33333333333333 0.37113620596668 28.085 > 9 34 Si 0.66666666666667 0.33333333333333 0.37113620596668 28.085 > 9 35 Si 0.16666666666667 0.83333333333333 0.37113620596668 28.085 > 9 36 Si 0.66666666666667 0.83333333333333 0.37113620596668 28.085 > 9 37 Si 0.33333333333333 0.16666666666667 0.62886379403332 28.085 > 10 38 Si 0.83333333333333 0.16666666666667 0.62886379403332 28.085 > 10 39 Si 0.33333333333333 0.66666666666667 0.62886379403332 28.085 > 10 40 Si 0.83333333333333 0.66666666666667 0.62886379403332 28.085 > 10 41 Si 0.33333333333333 0.16666666666667 0.87113620596668 28.085 > 11 42 Si 0.83333333333333 0.16666666666667 0.87113620596668 28.085 > 11 43 Si 0.33333333333333 0.66666666666667 0.87113620596668 28.085 > 11 44 Si 0.83333333333333 0.66666666666667 0.87113620596668 28.085 > 11 45 Si 0.16666666666667 0.33333333333333 0.12886379403332 28.085 > 12 46 Si 0.66666666666667 0.33333333333333 0.12886379403332 28.085 > 12 47 Si 0.16666666666667 0.83333333333333 0.12886379403332 28.085 > 12 48 Si 0.66666666666667 0.83333333333333 0.12886379403332 28.085 > 12 *49 O 0.17438346431805 0.08719173215902 0.59183263830827 15.999 > 13 50 O 0.67438346431805 0.08719173215902 0.59183263830827 15.999 > 13 51 O 0.17438346431805 0.58719173215902 0.59183263830827 15.999 > 13 52 O 0.67438346431805 0.58719173215902 0.59183263830827 15.999 > 13 53 O 0.41280826784098 0.32561653568195 0.90816736169173 15.999 > 14 54 O 0.91280826784098 0.32561653568195 0.90816736169173 15.999 > 14 55 O 0.41280826784098 0.82561653568195 0.90816736169173 15.999 > 14 56 O 0.91280826784098 0.82561653568195 0.90816736169173 15.999 > 14 57 O 0.08719173215902 0.41280826784098 0.40816736169173 15.999 > 15 58 O 0.58719173215902 0.41280826784098 0.40816736169173 15.999 > 15 59 O 0.08719173215902 0.91280826784098 0.40816736169173 15.999 > 15 60 O 0.58719173215902 0.91280826784098 0.40816736169173 15.999 > 15 61 O 0.08719173215902 0.17438346431805 0.09183263830827 15.999 > 16 62 O 0.58719173215902 0.17438346431805 0.09183263830827 15.999 > 16 63 O 0.08719173215902 0.67438346431805 0.09183263830827 15.999 > 16 64 O 0.58719173215902 0.67438346431805 0.09183263830827 15.999 > 16 65 O 0.32561653568195 0.41280826784098 0.09183263830827 15.999 > 17 66 O 0.82561653568195 0.41280826784098 0.09183263830827 15.999 > 17 67 O 0.32561653568195 0.91280826784098 0.09183263830827 15.999 > 17 68 O 0.82561653568195 0.91280826784098 0.09183263830827 15.999 > 17 69 O 0.32561653568195 0.41280826784098 0.40816736169173 15.999 > 18 70 O 0.82561653568195 0.41280826784098 0.40816736169173 15.999 > 18 71 O 0.32561653568195 0.91280826784098 0.40816736169173 15.999 > 18 72 O 0.82561653568195 0.91280826784098 0.40816736169173 15.999 > 18 73 O 0.17438346431805 0.08719173215902 0.90816736169173 15.999 > 19 74 O 0.67438346431805 0.08719173215902 0.90816736169173 15.999 > 19 75 O 0.17438346431805 0.58719173215902 0.90816736169173 15.999 > 19 76 O 0.67438346431805 0.58719173215902 0.90816736169173 15.999 > 19 77 O 0.08719173215902 0.17438346431805 0.40816736169173 15.999 > 20 78 O 0.58719173215902 0.17438346431805 0.40816736169173 15.999 > 20 79 O 0.08719173215902 0.67438346431805 0.40816736169173 15.999 > 20 80 O 0.58719173215902 0.67438346431805 0.40816736169173 15.999 > 20 81 O 0.41280826784098 0.32561653568195 0.59183263830827 15.999 > 21 82 O 0.91280826784098 0.32561653568195 0.59183263830827 15.999 > 21 83 O 0.41280826784098 0.82561653568195 0.59183263830827 15.999 > 21 84 O 0.91280826784098 0.82561653568195 0.59183263830827 15.999 > 21 85 O 0.08719173215902 0.41280826784098 0.09183263830827 15.999 > 22 86 O 0.58719173215902 0.41280826784098 0.09183263830827 15.999 > 22 87 O 0.08719173215902 0.91280826784098 0.09183263830827 15.999 > 22 88 O 0.58719173215902 0.91280826784098 0.09183263830827 15.999 > 22 89 O 0.41280826784098 0.08719173215902 0.90816736169173 15.999 > 23 90 O 0.91280826784098 0.08719173215902 0.90816736169173 15.999 > 23 91 O 0.41280826784098 0.58719173215902 0.90816736169173 15.999 > 23 92 O 0.91280826784098 0.58719173215902 0.90816736169173 15.999 > 23 93 O 0.41280826784098 0.08719173215902 0.59183263830827 15.999 > 24 94 O 0.91280826784098 0.08719173215902 0.59183263830827 15.999 > 24 95 O 0.41280826784098 0.58719173215902 0.59183263830827 15.999 > 24 96 O 0.91280826784098 0.58719173215902 0.59183263830827 15.999 > 24 *97 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 25 98 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 25 99 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 25 100 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 25 101 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 26 102 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 26 103 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 26 104 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9865835 0.0000000 0.0000000 0.0000000 2.9865835 0.0000000 0.0000000 0.0000000 2.8968778 -------------------------- Born effective charges -------------------------- 1 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 2 K 1.0194065 -0.0000000 0.0000000 -0.0000000 1.0194065 0.0000000 0.0000000 -0.0000000 1.5544628 3 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 4 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 5 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 6 K 1.0194065 -0.0000000 0.0000000 -0.0000000 1.0194065 0.0000000 0.0000000 -0.0000000 1.5544628 7 Sc 4.2811213 0.0000000 0.0000000 -0.0000000 4.2811213 0.0000000 0.0000000 -0.0000000 3.6065662 8 Sc 4.2811213 0.0000000 0.0000000 -0.0000000 4.2811213 0.0000000 0.0000000 -0.0000000 3.6065662 9 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 10 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 11 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 12 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 13 O -2.5550338 -0.6423963 -0.6420845 -0.6423963 -1.8132584 -0.3707077 -0.5402227 -0.3118977 -1.7100261 14 O -1.4423707 0.0000000 0.0000000 -0.0000000 -2.9259215 -0.7414153 0.0000000 -0.6237954 -1.7100261 15 O -2.5550338 0.6423963 0.6420845 0.6423963 -1.8132584 -0.3707077 0.5402227 -0.3118977 -1.7100261 16 O -1.4423707 0.0000000 0.0000000 -0.0000000 -2.9259215 -0.7414153 0.0000000 -0.6237954 -1.7100261 17 O -2.5550338 -0.6423963 0.6420845 -0.6423963 -1.8132584 0.3707077 0.5402227 0.3118977 -1.7100261 18 O -2.5550338 -0.6423963 -0.6420845 -0.6423963 -1.8132584 -0.3707077 -0.5402227 -0.3118977 -1.7100261 19 O -2.5550338 -0.6423963 0.6420845 -0.6423963 -1.8132584 0.3707077 0.5402227 0.3118977 -1.7100261 20 O -1.4423707 0.0000000 -0.0000000 -0.0000000 -2.9259215 0.7414153 0.0000000 0.6237954 -1.7100261 21 O -1.4423707 0.0000000 -0.0000000 -0.0000000 -2.9259215 0.7414153 0.0000000 0.6237954 -1.7100261 22 O -2.5550338 0.6423963 -0.6420845 0.6423963 -1.8132584 0.3707077 -0.5402227 0.3118977 -1.7100261 23 O -2.5550338 0.6423963 -0.6420845 0.6423963 -1.8132584 0.3707077 -0.5402227 0.3118977 -1.7100261 24 O -2.5550338 0.6423963 0.6420845 0.6423963 -1.8132584 -0.3707077 0.5402227 -0.3118977 -1.7100261 25 O -1.1915758 0.0000000 0.0000000 -0.0000000 -1.1915758 0.0000000 0.0000000 -0.0000000 -3.8718545 26 O -1.1915758 0.0000000 0.0000000 -0.0000000 -1.1915758 0.0000000 0.0000000 -0.0000000 -3.8718545 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 622 Number of blocks in projector: 426 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 282 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (622, 607), data: False |-- (134, 128), data: True |-- (206, 204), data: True |-- (282, 275), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 160 - Time: 0.480 Solver_block: 160 / 160 - Time: 0.324 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.818 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 622 Number of blocks in projector: 426 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 282 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (622, 607), data: False |-- (134, 128), data: True |-- (206, 204), data: True |-- (282, 275), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:36:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:36:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.632959946498195 0.000000000000000 0.000000000000000 b -2.816479973249097 4.878286412167669 0.000000000000000 c 0.000000000000000 0.000000000000000 13.748191640000000 Atomic positions (fractional): 1 K 0.33333333333333 0.66666666666667 0.59163021868635 39.098 2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 3 K 0.66666666666667 0.33333333333333 0.40836978131365 39.098 4 K 0.33333333333333 0.66666666666667 0.90836978131365 39.098 5 K 0.66666666666667 0.33333333333333 0.09163021868635 39.098 6 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 7 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 8 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 9 Si 0.33333333333333 0.66666666666667 0.37113620596668 28.085 10 Si 0.66666666666667 0.33333333333333 0.62886379403332 28.085 11 Si 0.66666666666667 0.33333333333333 0.87113620596668 28.085 12 Si 0.33333333333333 0.66666666666667 0.12886379403332 28.085 13 O 0.34876692863610 0.17438346431805 0.59183263830827 15.999 14 O 0.82561653568195 0.65123307136390 0.90816736169173 15.999 15 O 0.17438346431805 0.82561653568195 0.40816736169173 15.999 16 O 0.17438346431805 0.34876692863610 0.09183263830827 15.999 17 O 0.65123307136390 0.82561653568195 0.09183263830827 15.999 18 O 0.65123307136390 0.82561653568195 0.40816736169173 15.999 19 O 0.34876692863610 0.17438346431805 0.90816736169173 15.999 20 O 0.17438346431805 0.34876692863610 0.40816736169173 15.999 21 O 0.82561653568195 0.65123307136390 0.59183263830827 15.999 22 O 0.17438346431805 0.82561653568195 0.09183263830827 15.999 23 O 0.82561653568195 0.17438346431805 0.90816736169173 15.999 24 O 0.82561653568195 0.17438346431805 0.59183263830827 15.999 25 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 26 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.265919892996390 0.000000000000000 0.000000000000000 b -5.632959946498194 9.756572824335338 0.000000000000000 c 0.000000000000000 0.000000000000000 13.748191640000000 Atomic positions (fractional): 1 K 0.16666666666667 0.33333333333333 0.59163021868635 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.59163021868635 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.59163021868635 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.59163021868635 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 5 9 K 0.33333333333333 0.16666666666667 0.40836978131365 39.098 > 9 10 K 0.83333333333333 0.16666666666667 0.40836978131365 39.098 > 9 11 K 0.33333333333333 0.66666666666667 0.40836978131365 39.098 > 9 12 K 0.83333333333333 0.66666666666667 0.40836978131365 39.098 > 9 13 K 0.16666666666667 0.33333333333333 0.90836978131365 39.098 > 13 14 K 0.66666666666667 0.33333333333333 0.90836978131365 39.098 > 13 15 K 0.16666666666667 0.83333333333333 0.90836978131365 39.098 > 13 16 K 0.66666666666667 0.83333333333333 0.90836978131365 39.098 > 13 17 K 0.33333333333333 0.16666666666667 0.09163021868635 39.098 > 17 18 K 0.83333333333333 0.16666666666667 0.09163021868635 39.098 > 17 19 K 0.33333333333333 0.66666666666667 0.09163021868635 39.098 > 17 20 K 0.83333333333333 0.66666666666667 0.09163021868635 39.098 > 17 21 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 21 23 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 21 24 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 21 25 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 25 26 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 25 27 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 25 28 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 25 29 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 29 30 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 29 31 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 29 32 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 29 33 Si 0.16666666666667 0.33333333333333 0.37113620596668 28.085 > 33 34 Si 0.66666666666667 0.33333333333333 0.37113620596668 28.085 > 33 35 Si 0.16666666666667 0.83333333333333 0.37113620596668 28.085 > 33 36 Si 0.66666666666667 0.83333333333333 0.37113620596668 28.085 > 33 37 Si 0.33333333333333 0.16666666666667 0.62886379403332 28.085 > 37 38 Si 0.83333333333333 0.16666666666667 0.62886379403332 28.085 > 37 39 Si 0.33333333333333 0.66666666666667 0.62886379403332 28.085 > 37 40 Si 0.83333333333333 0.66666666666667 0.62886379403332 28.085 > 37 41 Si 0.33333333333333 0.16666666666667 0.87113620596668 28.085 > 41 42 Si 0.83333333333333 0.16666666666667 0.87113620596668 28.085 > 41 43 Si 0.33333333333333 0.66666666666667 0.87113620596668 28.085 > 41 44 Si 0.83333333333333 0.66666666666667 0.87113620596668 28.085 > 41 45 Si 0.16666666666667 0.33333333333333 0.12886379403332 28.085 > 45 46 Si 0.66666666666667 0.33333333333333 0.12886379403332 28.085 > 45 47 Si 0.16666666666667 0.83333333333333 0.12886379403332 28.085 > 45 48 Si 0.66666666666667 0.83333333333333 0.12886379403332 28.085 > 45 49 O 0.17438346431805 0.08719173215902 0.59183263830827 15.999 > 49 50 O 0.67438346431805 0.08719173215902 0.59183263830827 15.999 > 49 51 O 0.17438346431805 0.58719173215902 0.59183263830827 15.999 > 49 52 O 0.67438346431805 0.58719173215902 0.59183263830827 15.999 > 49 53 O 0.41280826784098 0.32561653568195 0.90816736169173 15.999 > 53 54 O 0.91280826784098 0.32561653568195 0.90816736169173 15.999 > 53 55 O 0.41280826784098 0.82561653568195 0.90816736169173 15.999 > 53 56 O 0.91280826784098 0.82561653568195 0.90816736169173 15.999 > 53 57 O 0.08719173215902 0.41280826784098 0.40816736169173 15.999 > 57 58 O 0.58719173215902 0.41280826784098 0.40816736169173 15.999 > 57 59 O 0.08719173215902 0.91280826784098 0.40816736169173 15.999 > 57 60 O 0.58719173215902 0.91280826784098 0.40816736169173 15.999 > 57 61 O 0.08719173215902 0.17438346431805 0.09183263830827 15.999 > 61 62 O 0.58719173215902 0.17438346431805 0.09183263830827 15.999 > 61 63 O 0.08719173215902 0.67438346431805 0.09183263830827 15.999 > 61 64 O 0.58719173215902 0.67438346431805 0.09183263830827 15.999 > 61 65 O 0.32561653568195 0.41280826784098 0.09183263830827 15.999 > 65 66 O 0.82561653568195 0.41280826784098 0.09183263830827 15.999 > 65 67 O 0.32561653568195 0.91280826784098 0.09183263830827 15.999 > 65 68 O 0.82561653568195 0.91280826784098 0.09183263830827 15.999 > 65 69 O 0.32561653568195 0.41280826784098 0.40816736169173 15.999 > 69 70 O 0.82561653568195 0.41280826784098 0.40816736169173 15.999 > 69 71 O 0.32561653568195 0.91280826784098 0.40816736169173 15.999 > 69 72 O 0.82561653568195 0.91280826784098 0.40816736169173 15.999 > 69 73 O 0.17438346431805 0.08719173215902 0.90816736169173 15.999 > 73 74 O 0.67438346431805 0.08719173215902 0.90816736169173 15.999 > 73 75 O 0.17438346431805 0.58719173215902 0.90816736169173 15.999 > 73 76 O 0.67438346431805 0.58719173215902 0.90816736169173 15.999 > 73 77 O 0.08719173215902 0.17438346431805 0.40816736169173 15.999 > 77 78 O 0.58719173215902 0.17438346431805 0.40816736169173 15.999 > 77 79 O 0.08719173215902 0.67438346431805 0.40816736169173 15.999 > 77 80 O 0.58719173215902 0.67438346431805 0.40816736169173 15.999 > 77 81 O 0.41280826784098 0.32561653568195 0.59183263830827 15.999 > 81 82 O 0.91280826784098 0.32561653568195 0.59183263830827 15.999 > 81 83 O 0.41280826784098 0.82561653568195 0.59183263830827 15.999 > 81 84 O 0.91280826784098 0.82561653568195 0.59183263830827 15.999 > 81 85 O 0.08719173215902 0.41280826784098 0.09183263830827 15.999 > 85 86 O 0.58719173215902 0.41280826784098 0.09183263830827 15.999 > 85 87 O 0.08719173215902 0.91280826784098 0.09183263830827 15.999 > 85 88 O 0.58719173215902 0.91280826784098 0.09183263830827 15.999 > 85 89 O 0.41280826784098 0.08719173215902 0.90816736169173 15.999 > 89 90 O 0.91280826784098 0.08719173215902 0.90816736169173 15.999 > 89 91 O 0.41280826784098 0.58719173215902 0.90816736169173 15.999 > 89 92 O 0.91280826784098 0.58719173215902 0.90816736169173 15.999 > 89 93 O 0.41280826784098 0.08719173215902 0.59183263830827 15.999 > 93 94 O 0.91280826784098 0.08719173215902 0.59183263830827 15.999 > 93 95 O 0.41280826784098 0.58719173215902 0.59183263830827 15.999 > 93 96 O 0.91280826784098 0.58719173215902 0.59183263830827 15.999 > 93 97 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 97 98 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 97 99 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 97 100 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 101 102 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 101 103 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 101 104 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9865835 0.0000000 0.0000000 0.0000000 2.9865835 0.0000000 0.0000000 0.0000000 2.8968778 -------------------------- Born effective charges -------------------------- 1 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 2 K 1.0194065 -0.0000000 0.0000000 -0.0000000 1.0194065 0.0000000 0.0000000 -0.0000000 1.5544628 3 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 4 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 5 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 6 K 1.0194065 -0.0000000 0.0000000 -0.0000000 1.0194065 0.0000000 0.0000000 -0.0000000 1.5544628 7 Sc 4.2811213 0.0000000 0.0000000 -0.0000000 4.2811213 0.0000000 0.0000000 -0.0000000 3.6065662 8 Sc 4.2811213 0.0000000 0.0000000 -0.0000000 4.2811213 0.0000000 0.0000000 -0.0000000 3.6065662 9 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 10 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 11 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 12 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 13 O -2.5550338 -0.6423963 -0.6420845 -0.6423963 -1.8132584 -0.3707077 -0.5402227 -0.3118977 -1.7100261 14 O -1.4423707 0.0000000 0.0000000 -0.0000000 -2.9259215 -0.7414153 0.0000000 -0.6237954 -1.7100261 15 O -2.5550338 0.6423963 0.6420845 0.6423963 -1.8132584 -0.3707077 0.5402227 -0.3118977 -1.7100261 16 O -1.4423707 0.0000000 0.0000000 -0.0000000 -2.9259215 -0.7414153 0.0000000 -0.6237954 -1.7100261 17 O -2.5550338 -0.6423963 0.6420845 -0.6423963 -1.8132584 0.3707077 0.5402227 0.3118977 -1.7100261 18 O -2.5550338 -0.6423963 -0.6420845 -0.6423963 -1.8132584 -0.3707077 -0.5402227 -0.3118977 -1.7100261 19 O -2.5550338 -0.6423963 0.6420845 -0.6423963 -1.8132584 0.3707077 0.5402227 0.3118977 -1.7100261 20 O -1.4423707 0.0000000 -0.0000000 -0.0000000 -2.9259215 0.7414153 0.0000000 0.6237954 -1.7100261 21 O -1.4423707 0.0000000 -0.0000000 -0.0000000 -2.9259215 0.7414153 0.0000000 0.6237954 -1.7100261 22 O -2.5550338 0.6423963 -0.6420845 0.6423963 -1.8132584 0.3707077 -0.5402227 0.3118977 -1.7100261 23 O -2.5550338 0.6423963 -0.6420845 0.6423963 -1.8132584 0.3707077 -0.5402227 0.3118977 -1.7100261 24 O -2.5550338 0.6423963 0.6420845 0.6423963 -1.8132584 -0.3707077 0.5402227 -0.3118977 -1.7100261 25 O -1.1915758 0.0000000 0.0000000 -0.0000000 -1.1915758 0.0000000 0.0000000 -0.0000000 -3.8718545 26 O -1.1915758 0.0000000 0.0000000 -0.0000000 -1.1915758 0.0000000 0.0000000 -0.0000000 -3.8718545 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000004 (xxy) 0.00000004 (xxy) 0.00000004 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:36:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:36:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.632959946498195 0.000000000000000 0.000000000000000 b -2.816479973249097 4.878286412167669 0.000000000000000 c 0.000000000000000 0.000000000000000 13.748191640000000 Atomic positions (fractional): 1 K 0.33333333333333 0.66666666666667 0.59163021868635 39.098 2 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 3 K 0.66666666666667 0.33333333333333 0.40836978131365 39.098 4 K 0.33333333333333 0.66666666666667 0.90836978131365 39.098 5 K 0.66666666666667 0.33333333333333 0.09163021868635 39.098 6 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 7 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 8 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 9 Si 0.33333333333333 0.66666666666667 0.37113620596668 28.085 10 Si 0.66666666666667 0.33333333333333 0.62886379403332 28.085 11 Si 0.66666666666667 0.33333333333333 0.87113620596668 28.085 12 Si 0.33333333333333 0.66666666666667 0.12886379403332 28.085 13 O 0.34876692863610 0.17438346431805 0.59183263830827 15.999 14 O 0.82561653568195 0.65123307136390 0.90816736169173 15.999 15 O 0.17438346431805 0.82561653568195 0.40816736169173 15.999 16 O 0.17438346431805 0.34876692863610 0.09183263830827 15.999 17 O 0.65123307136390 0.82561653568195 0.09183263830827 15.999 18 O 0.65123307136390 0.82561653568195 0.40816736169173 15.999 19 O 0.34876692863610 0.17438346431805 0.90816736169173 15.999 20 O 0.17438346431805 0.34876692863610 0.40816736169173 15.999 21 O 0.82561653568195 0.65123307136390 0.59183263830827 15.999 22 O 0.17438346431805 0.82561653568195 0.09183263830827 15.999 23 O 0.82561653568195 0.17438346431805 0.90816736169173 15.999 24 O 0.82561653568195 0.17438346431805 0.59183263830827 15.999 25 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 26 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.265919892996390 0.000000000000000 0.000000000000000 b -5.632959946498194 9.756572824335338 0.000000000000000 c 0.000000000000000 0.000000000000000 13.748191640000000 Atomic positions (fractional): 1 K 0.16666666666667 0.33333333333333 0.59163021868635 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.59163021868635 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.59163021868635 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.59163021868635 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 5 9 K 0.33333333333333 0.16666666666667 0.40836978131365 39.098 > 9 10 K 0.83333333333333 0.16666666666667 0.40836978131365 39.098 > 9 11 K 0.33333333333333 0.66666666666667 0.40836978131365 39.098 > 9 12 K 0.83333333333333 0.66666666666667 0.40836978131365 39.098 > 9 13 K 0.16666666666667 0.33333333333333 0.90836978131365 39.098 > 13 14 K 0.66666666666667 0.33333333333333 0.90836978131365 39.098 > 13 15 K 0.16666666666667 0.83333333333333 0.90836978131365 39.098 > 13 16 K 0.66666666666667 0.83333333333333 0.90836978131365 39.098 > 13 17 K 0.33333333333333 0.16666666666667 0.09163021868635 39.098 > 17 18 K 0.83333333333333 0.16666666666667 0.09163021868635 39.098 > 17 19 K 0.33333333333333 0.66666666666667 0.09163021868635 39.098 > 17 20 K 0.83333333333333 0.66666666666667 0.09163021868635 39.098 > 17 21 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 21 22 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 21 23 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 21 24 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 21 25 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 25 26 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 25 27 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 25 28 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 25 29 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 29 30 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 29 31 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 29 32 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 29 33 Si 0.16666666666667 0.33333333333333 0.37113620596668 28.085 > 33 34 Si 0.66666666666667 0.33333333333333 0.37113620596668 28.085 > 33 35 Si 0.16666666666667 0.83333333333333 0.37113620596668 28.085 > 33 36 Si 0.66666666666667 0.83333333333333 0.37113620596668 28.085 > 33 37 Si 0.33333333333333 0.16666666666667 0.62886379403332 28.085 > 37 38 Si 0.83333333333333 0.16666666666667 0.62886379403332 28.085 > 37 39 Si 0.33333333333333 0.66666666666667 0.62886379403332 28.085 > 37 40 Si 0.83333333333333 0.66666666666667 0.62886379403332 28.085 > 37 41 Si 0.33333333333333 0.16666666666667 0.87113620596668 28.085 > 41 42 Si 0.83333333333333 0.16666666666667 0.87113620596668 28.085 > 41 43 Si 0.33333333333333 0.66666666666667 0.87113620596668 28.085 > 41 44 Si 0.83333333333333 0.66666666666667 0.87113620596668 28.085 > 41 45 Si 0.16666666666667 0.33333333333333 0.12886379403332 28.085 > 45 46 Si 0.66666666666667 0.33333333333333 0.12886379403332 28.085 > 45 47 Si 0.16666666666667 0.83333333333333 0.12886379403332 28.085 > 45 48 Si 0.66666666666667 0.83333333333333 0.12886379403332 28.085 > 45 49 O 0.17438346431805 0.08719173215902 0.59183263830827 15.999 > 49 50 O 0.67438346431805 0.08719173215902 0.59183263830827 15.999 > 49 51 O 0.17438346431805 0.58719173215902 0.59183263830827 15.999 > 49 52 O 0.67438346431805 0.58719173215902 0.59183263830827 15.999 > 49 53 O 0.41280826784098 0.32561653568195 0.90816736169173 15.999 > 53 54 O 0.91280826784098 0.32561653568195 0.90816736169173 15.999 > 53 55 O 0.41280826784098 0.82561653568195 0.90816736169173 15.999 > 53 56 O 0.91280826784098 0.82561653568195 0.90816736169173 15.999 > 53 57 O 0.08719173215902 0.41280826784098 0.40816736169173 15.999 > 57 58 O 0.58719173215902 0.41280826784098 0.40816736169173 15.999 > 57 59 O 0.08719173215902 0.91280826784098 0.40816736169173 15.999 > 57 60 O 0.58719173215902 0.91280826784098 0.40816736169173 15.999 > 57 61 O 0.08719173215902 0.17438346431805 0.09183263830827 15.999 > 61 62 O 0.58719173215902 0.17438346431805 0.09183263830827 15.999 > 61 63 O 0.08719173215902 0.67438346431805 0.09183263830827 15.999 > 61 64 O 0.58719173215902 0.67438346431805 0.09183263830827 15.999 > 61 65 O 0.32561653568195 0.41280826784098 0.09183263830827 15.999 > 65 66 O 0.82561653568195 0.41280826784098 0.09183263830827 15.999 > 65 67 O 0.32561653568195 0.91280826784098 0.09183263830827 15.999 > 65 68 O 0.82561653568195 0.91280826784098 0.09183263830827 15.999 > 65 69 O 0.32561653568195 0.41280826784098 0.40816736169173 15.999 > 69 70 O 0.82561653568195 0.41280826784098 0.40816736169173 15.999 > 69 71 O 0.32561653568195 0.91280826784098 0.40816736169173 15.999 > 69 72 O 0.82561653568195 0.91280826784098 0.40816736169173 15.999 > 69 73 O 0.17438346431805 0.08719173215902 0.90816736169173 15.999 > 73 74 O 0.67438346431805 0.08719173215902 0.90816736169173 15.999 > 73 75 O 0.17438346431805 0.58719173215902 0.90816736169173 15.999 > 73 76 O 0.67438346431805 0.58719173215902 0.90816736169173 15.999 > 73 77 O 0.08719173215902 0.17438346431805 0.40816736169173 15.999 > 77 78 O 0.58719173215902 0.17438346431805 0.40816736169173 15.999 > 77 79 O 0.08719173215902 0.67438346431805 0.40816736169173 15.999 > 77 80 O 0.58719173215902 0.67438346431805 0.40816736169173 15.999 > 77 81 O 0.41280826784098 0.32561653568195 0.59183263830827 15.999 > 81 82 O 0.91280826784098 0.32561653568195 0.59183263830827 15.999 > 81 83 O 0.41280826784098 0.82561653568195 0.59183263830827 15.999 > 81 84 O 0.91280826784098 0.82561653568195 0.59183263830827 15.999 > 81 85 O 0.08719173215902 0.41280826784098 0.09183263830827 15.999 > 85 86 O 0.58719173215902 0.41280826784098 0.09183263830827 15.999 > 85 87 O 0.08719173215902 0.91280826784098 0.09183263830827 15.999 > 85 88 O 0.58719173215902 0.91280826784098 0.09183263830827 15.999 > 85 89 O 0.41280826784098 0.08719173215902 0.90816736169173 15.999 > 89 90 O 0.91280826784098 0.08719173215902 0.90816736169173 15.999 > 89 91 O 0.41280826784098 0.58719173215902 0.90816736169173 15.999 > 89 92 O 0.91280826784098 0.58719173215902 0.90816736169173 15.999 > 89 93 O 0.41280826784098 0.08719173215902 0.59183263830827 15.999 > 93 94 O 0.91280826784098 0.08719173215902 0.59183263830827 15.999 > 93 95 O 0.41280826784098 0.58719173215902 0.59183263830827 15.999 > 93 96 O 0.91280826784098 0.58719173215902 0.59183263830827 15.999 > 93 97 O 0.33333333333333 0.16666666666667 0.75000000000000 15.999 > 97 98 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 97 99 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 97 100 O 0.83333333333333 0.66666666666667 0.75000000000000 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.25000000000000 15.999 > 101 102 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 101 103 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 101 104 O 0.66666666666667 0.83333333333333 0.25000000000000 15.999 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9865835 0.0000000 0.0000000 0.0000000 2.9865835 0.0000000 0.0000000 0.0000000 2.8968778 -------------------------- Born effective charges -------------------------- 1 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 2 K 1.0194065 -0.0000000 0.0000000 -0.0000000 1.0194065 0.0000000 0.0000000 -0.0000000 1.5544628 3 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 4 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 5 K 1.2676139 -0.0000000 0.0000000 -0.0000000 1.2676139 0.0000000 0.0000000 -0.0000000 0.9083583 6 K 1.0194065 -0.0000000 0.0000000 -0.0000000 1.0194065 0.0000000 0.0000000 -0.0000000 1.5544628 7 Sc 4.2811213 0.0000000 0.0000000 -0.0000000 4.2811213 0.0000000 0.0000000 -0.0000000 3.6065662 8 Sc 4.2811213 0.0000000 0.0000000 -0.0000000 4.2811213 0.0000000 0.0000000 -0.0000000 3.6065662 9 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 10 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 11 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 12 Si 3.2303484 0.0000000 0.0000000 -0.0000000 3.2303484 0.0000000 0.0000000 -0.0000000 3.5771328 13 O -2.5550338 -0.6423963 -0.6420845 -0.6423963 -1.8132584 -0.3707077 -0.5402227 -0.3118977 -1.7100261 14 O -1.4423707 0.0000000 0.0000000 -0.0000000 -2.9259215 -0.7414153 0.0000000 -0.6237954 -1.7100261 15 O -2.5550338 0.6423963 0.6420845 0.6423963 -1.8132584 -0.3707077 0.5402227 -0.3118977 -1.7100261 16 O -1.4423707 0.0000000 0.0000000 -0.0000000 -2.9259215 -0.7414153 0.0000000 -0.6237954 -1.7100261 17 O -2.5550338 -0.6423963 0.6420845 -0.6423963 -1.8132584 0.3707077 0.5402227 0.3118977 -1.7100261 18 O -2.5550338 -0.6423963 -0.6420845 -0.6423963 -1.8132584 -0.3707077 -0.5402227 -0.3118977 -1.7100261 19 O -2.5550338 -0.6423963 0.6420845 -0.6423963 -1.8132584 0.3707077 0.5402227 0.3118977 -1.7100261 20 O -1.4423707 0.0000000 -0.0000000 -0.0000000 -2.9259215 0.7414153 0.0000000 0.6237954 -1.7100261 21 O -1.4423707 0.0000000 -0.0000000 -0.0000000 -2.9259215 0.7414153 0.0000000 0.6237954 -1.7100261 22 O -2.5550338 0.6423963 -0.6420845 0.6423963 -1.8132584 0.3707077 -0.5402227 0.3118977 -1.7100261 23 O -2.5550338 0.6423963 -0.6420845 0.6423963 -1.8132584 0.3707077 -0.5402227 0.3118977 -1.7100261 24 O -2.5550338 0.6423963 0.6420845 0.6423963 -1.8132584 -0.3707077 0.5402227 -0.3118977 -1.7100261 25 O -1.1915758 0.0000000 0.0000000 -0.0000000 -1.1915758 0.0000000 0.0000000 -0.0000000 -3.8718545 26 O -1.1915758 0.0000000 0.0000000 -0.0000000 -1.1915758 0.0000000 0.0000000 -0.0000000 -3.8718545 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xxy) 0.00000004 (xxy) 0.00000004 (xyx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 309, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.333 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.613 ( 0.000 0.000 0.000) 0.000 4.613 ( 0.000 0.000 0.000) 0.000 5.470 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.517 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.801 ( 0.000 0.000 0.000) 0.000 5.806 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 8.276 ( 0.000 0.000 0.000) 0.000 8.276 ( 0.000 0.000 0.000) 0.000 8.569 ( 0.000 0.000 0.000) 0.000 8.569 ( 0.000 0.000 0.000) 0.000 9.430 ( 0.000 0.000 0.000) 0.000 9.430 ( 0.000 0.000 0.000) 0.000 10.093 ( 0.000 0.000 0.000) 0.000 10.093 ( 0.000 0.000 0.000) 0.000 10.149 ( 0.000 0.000 0.000) 0.000 10.240 ( 0.000 0.000 0.000) 0.000 10.240 ( 0.000 0.000 0.000) 0.000 11.082 ( 0.000 0.000 0.000) 0.000 11.082 ( 0.000 0.000 0.000) 0.000 11.083 ( 0.000 0.000 0.000) 0.000 13.127 ( 0.000 0.000 0.000) 0.000 13.299 ( 0.000 0.000 0.000) 0.000 14.033 ( 0.000 0.000 0.000) 0.000 14.033 ( 0.000 0.000 0.000) 0.000 14.201 ( 0.000 0.000 0.000) 0.000 14.201 ( 0.000 0.000 0.000) 0.000 14.586 ( 0.000 0.000 0.000) 0.000 14.586 ( 0.000 0.000 0.000) 0.000 14.819 ( 0.000 0.000 0.000) 0.000 14.819 ( 0.000 0.000 0.000) 0.000 14.856 ( 0.000 0.000 0.000) 0.000 18.473 ( 0.000 0.000 0.000) 0.000 18.675 ( 0.000 0.000 0.000) 0.000 25.444 ( 0.000 0.000 0.000) 0.000 26.858 ( 0.000 0.000 0.000) 0.000 26.858 ( 0.000 0.000 0.000) 0.000 26.870 ( 0.000 0.000 0.000) 0.000 26.870 ( 0.000 0.000 0.000) 0.000 26.874 ( 0.000 0.000 0.000) 0.000 26.874 ( 0.000 0.000 0.000) 0.000 26.888 ( 0.000 0.000 0.000) 0.000 26.888 ( 0.000 0.000 0.000) 0.000 27.458 ( 0.000 0.000 0.000) 0.000 28.040 ( 0.000 0.000 0.000) 0.000 28.391 ( 0.000 0.000 0.000) 0.000 30.362 ( 0.000 0.000 0.000) 0.000 32.101 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 33.117 19.120 0.000) 38.240 0.878 ( 26.136 15.089 0.000) 30.179 1.071 ( 21.992 12.697 0.000) 25.394 1.322 ( 30.344 17.519 0.000) 35.038 1.661 ( 65.853 38.020 0.000) 76.041 2.320 ( 15.821 9.134 0.000) 18.268 2.596 ( 35.110 20.271 0.000) 40.541 2.970 ( -2.789 -1.610 0.000) 3.220 3.208 ( 1.714 0.989 0.000) 1.979 3.436 ( 6.166 3.560 0.000) 7.120 3.560 ( 14.649 8.458 0.000) 16.916 3.646 ( -1.707 -0.985 0.000) 1.971 3.757 ( -9.712 -5.607 0.000) 11.214 3.923 ( 0.877 0.506 0.000) 1.013 4.069 ( 2.884 1.665 0.000) 3.330 4.125 ( 0.206 0.119 0.000) 0.238 4.168 ( 0.791 0.457 0.000) 0.913 4.327 ( -1.353 -0.781 0.000) 1.563 4.387 ( 3.319 1.916 0.000) 3.832 4.390 ( 3.271 1.889 0.000) 3.777 4.456 ( 8.544 4.933 0.000) 9.866 4.681 ( 6.219 3.590 0.000) 7.181 4.920 ( 6.007 3.468 0.000) 6.937 5.458 ( -2.749 -1.587 0.000) 3.174 5.493 ( -1.548 -0.894 0.000) 1.788 5.503 ( 1.321 0.762 0.000) 1.525 5.554 ( -0.473 -0.273 0.000) 0.547 5.579 ( -2.443 -1.410 0.000) 2.821 5.597 ( 2.724 1.573 0.000) 3.146 5.780 ( -3.776 -2.180 0.000) 4.361 5.849 ( 4.889 2.822 0.000) 5.645 5.874 ( 4.243 2.450 0.000) 4.899 5.928 ( 10.645 6.146 0.000) 12.292 5.945 ( 8.781 5.070 0.000) 10.140 6.018 ( 5.646 3.260 0.000) 6.520 6.886 ( 6.459 3.729 0.000) 7.458 7.399 ( -18.859 -10.888 0.000) 21.776 8.293 ( 1.409 0.814 0.000) 1.627 8.404 ( 9.530 5.502 0.000) 11.004 8.577 ( 0.554 0.320 0.000) 0.639 9.372 ( -4.743 -2.738 0.000) 5.476 9.585 ( -1.117 -0.645 0.000) 1.290 9.790 ( -5.784 -3.339 0.000) 6.678 9.852 ( -2.120 -1.224 0.000) 2.448 10.089 ( -0.516 -0.298 0.000) 0.595 10.209 ( -2.565 -1.481 0.000) 2.961 10.271 ( 2.905 1.677 0.000) 3.354 11.010 ( -6.277 -3.624 0.000) 7.248 11.059 ( -1.960 -1.131 0.000) 2.263 11.130 ( 3.581 2.068 0.000) 4.135 11.923 ( -16.722 -9.655 0.000) 19.309 12.812 ( -28.998 -16.742 0.000) 33.484 13.126 ( 0.020 0.012 0.000) 0.023 13.955 ( -4.683 -2.704 0.000) 5.407 14.037 ( 0.999 0.577 0.000) 1.153 14.272 ( 4.097 2.366 0.000) 4.731 14.283 ( 5.496 3.173 0.000) 6.346 14.523 ( -3.879 -2.240 0.000) 4.479 14.852 ( 7.729 4.463 0.000) 8.925 14.868 ( 1.241 0.716 0.000) 1.432 14.884 ( 4.130 2.384 0.000) 4.769 14.977 ( 15.311 8.840 0.000) 17.680 18.405 ( -4.838 -2.793 0.000) 5.586 18.680 ( 0.338 0.195 0.000) 0.390 25.427 ( -1.367 -0.789 0.000) 1.579 26.312 ( -27.901 -16.109 0.000) 32.217 26.848 ( -0.552 -0.319 0.000) 0.637 26.864 ( -0.533 -0.308 0.000) 0.615 26.882 ( 0.660 0.381 0.000) 0.762 26.901 ( 0.739 0.426 0.000) 0.853 26.907 ( 3.938 2.274 0.000) 4.548 26.929 ( 4.292 2.478 0.000) 4.955 28.019 ( -1.968 -1.136 0.000) 2.272 28.115 ( 35.917 20.737 0.000) 41.473 28.289 ( -7.888 -4.554 0.000) 9.108 30.347 ( -1.241 -0.716 0.000) 1.433 30.409 ( 6.627 3.826 0.000) 7.652 31.966 ( -10.767 -6.216 0.000) 12.433 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 10.933 6.312 0.000) 12.625 1.558 ( 31.716 18.311 0.000) 36.622 1.849 ( 33.446 19.310 0.000) 38.620 1.929 ( 17.944 10.360 0.000) 20.720 2.781 ( 21.563 12.449 0.000) 24.898 2.892 ( -3.323 -1.918 0.000) 3.837 3.016 ( 29.829 17.222 0.000) 34.444 3.329 ( 23.392 13.505 0.000) 27.011 3.467 ( 23.237 13.416 0.000) 26.832 3.535 ( -6.881 -3.973 0.000) 7.946 3.599 ( 10.453 6.035 0.000) 12.070 3.634 ( 10.132 5.850 0.000) 11.700 3.953 ( 1.586 0.916 0.000) 1.832 4.004 ( 17.061 9.850 0.000) 19.700 4.136 ( 1.847 1.066 0.000) 2.133 4.180 ( 5.600 3.233 0.000) 6.466 4.210 ( 4.133 2.386 0.000) 4.772 4.286 ( -1.971 -1.138 0.000) 2.276 4.436 ( 0.450 0.260 0.000) 0.520 4.467 ( 3.151 1.819 0.000) 3.639 4.664 ( 6.507 3.757 0.000) 7.514 4.899 ( 10.821 6.248 0.000) 12.495 5.097 ( 7.915 4.570 0.000) 9.140 5.369 ( -3.727 -2.152 0.000) 4.304 5.422 ( -5.323 -3.073 0.000) 6.146 5.477 ( -5.545 -3.201 0.000) 6.402 5.538 ( -0.516 -0.298 0.000) 0.596 5.591 ( 6.000 3.464 0.000) 6.928 5.708 ( 9.174 5.297 0.000) 10.593 5.770 ( 5.257 3.035 0.000) 6.070 5.995 ( 6.920 3.995 0.000) 7.991 6.033 ( 10.508 6.067 0.000) 12.133 6.178 ( 8.000 4.619 0.000) 9.238 6.295 ( 19.569 11.298 0.000) 22.596 6.296 ( 19.246 11.111 0.000) 22.223 6.918 ( -19.605 -11.319 0.000) 22.638 7.080 ( 9.255 5.343 0.000) 10.687 8.335 ( 1.865 1.077 0.000) 2.153 8.583 ( -0.367 -0.212 0.000) 0.424 8.634 ( 7.022 4.054 0.000) 8.108 9.126 ( -25.842 -14.920 0.000) 29.839 9.219 ( -7.859 -4.538 0.000) 9.075 9.603 ( -9.742 -5.625 0.000) 11.249 10.058 ( -2.233 -1.289 0.000) 2.579 10.117 ( 12.054 6.959 0.000) 13.919 10.121 ( -4.752 -2.744 0.000) 5.487 10.298 ( 0.200 0.115 0.000) 0.231 10.762 ( -16.483 -9.517 0.000) 19.033 10.990 ( -3.811 -2.201 0.000) 4.401 11.112 ( -19.194 -11.082 0.000) 22.164 11.389 ( -9.595 -5.540 0.000) 11.079 12.303 ( -13.623 -7.865 0.000) 15.730 13.132 ( 0.568 0.328 0.000) 0.656 13.855 ( -3.435 -1.983 0.000) 3.966 14.103 ( 4.509 2.603 0.000) 5.207 14.356 ( 2.811 1.623 0.000) 3.246 14.378 ( 1.217 0.703 0.000) 1.406 14.447 ( -2.149 -1.241 0.000) 2.482 14.933 ( 4.583 2.646 0.000) 5.291 14.974 ( 5.310 3.065 0.000) 6.131 14.974 ( 3.079 1.778 0.000) 3.555 15.365 ( 13.527 7.810 0.000) 15.619 18.299 ( -3.237 -1.869 0.000) 3.738 18.686 ( 0.032 0.019 0.000) 0.037 25.383 ( -2.335 -1.348 0.000) 2.696 25.753 ( -18.751 -10.826 0.000) 21.652 26.837 ( -0.319 -0.184 0.000) 0.368 26.854 ( -0.297 -0.171 0.000) 0.343 26.896 ( 0.437 0.253 0.000) 0.505 26.917 ( 0.547 0.316 0.000) 0.632 27.030 ( 6.095 3.519 0.000) 7.038 27.058 ( 6.216 3.589 0.000) 7.177 27.929 ( -6.144 -3.547 0.000) 7.094 28.075 ( -8.759 -5.057 0.000) 10.114 28.927 ( 31.375 18.114 0.000) 36.228 30.310 ( -1.722 -0.994 0.000) 1.988 30.595 ( 8.280 4.780 0.000) 9.561 31.638 ( -15.891 -9.175 0.000) 18.349 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 8.627 4.981 0.000) 9.961 2.083 ( -4.414 -2.548 0.000) 5.097 2.263 ( 27.282 15.751 0.000) 31.502 2.518 ( 18.915 10.921 0.000) 21.841 2.868 ( 5.255 3.034 0.000) 6.068 3.113 ( -0.083 -0.048 0.000) 0.096 3.286 ( 20.429 11.795 0.000) 23.589 3.438 ( -1.483 -0.856 0.000) 1.712 3.465 ( -3.453 -1.993 0.000) 3.987 3.897 ( 11.680 6.743 0.000) 13.487 3.992 ( 1.502 0.867 0.000) 1.734 4.083 ( 10.331 5.965 0.000) 11.929 4.142 ( 5.650 3.262 0.000) 6.524 4.209 ( 3.462 1.999 0.000) 3.998 4.240 ( -1.743 -1.006 0.000) 2.013 4.275 ( 19.100 11.028 0.000) 22.055 4.401 ( -3.593 -2.074 0.000) 4.149 4.432 ( 23.320 13.464 0.000) 26.927 4.432 ( 8.457 4.882 0.000) 9.765 4.547 ( 3.076 1.776 0.000) 3.552 4.696 ( -3.286 -1.897 0.000) 3.794 5.115 ( 6.103 3.524 0.000) 7.047 5.246 ( -9.169 -5.294 0.000) 10.588 5.264 ( 6.921 3.996 0.000) 7.992 5.334 ( 1.918 1.107 0.000) 2.215 5.354 ( -3.750 -2.165 0.000) 4.330 5.484 ( -3.076 -1.776 0.000) 3.552 5.855 ( 14.632 8.448 0.000) 16.896 5.985 ( 6.967 4.022 0.000) 8.045 6.150 ( 27.048 15.616 0.000) 31.232 6.210 ( 10.774 6.220 0.000) 12.441 6.321 ( 12.623 7.288 0.000) 14.576 6.391 ( 9.912 5.723 0.000) 11.446 6.628 ( 2.739 1.582 0.000) 3.163 6.804 ( 22.686 13.098 0.000) 26.196 6.808 ( 22.666 13.086 0.000) 26.172 7.298 ( 8.710 5.028 0.000) 10.057 8.344 ( -29.159 -16.835 0.000) 33.670 8.365 ( 0.162 0.094 0.000) 0.187 8.540 ( -3.664 -2.115 0.000) 4.231 8.812 ( -2.872 -1.658 0.000) 3.317 9.018 ( -8.599 -4.965 0.000) 9.930 9.333 ( -13.419 -7.747 0.000) 15.495 9.982 ( -4.005 -2.313 0.000) 4.625 9.996 ( -5.529 -3.192 0.000) 6.385 10.091 ( -35.130 -20.282 0.000) 40.564 10.274 ( 1.526 0.881 0.000) 1.762 10.340 ( 3.799 2.193 0.000) 4.387 10.584 ( -17.503 -10.106 0.000) 20.211 10.885 ( -4.785 -2.763 0.000) 5.525 11.456 ( 5.734 3.311 0.000) 6.621 12.074 ( -6.854 -3.957 0.000) 7.914 13.164 ( 2.395 1.383 0.000) 2.765 13.798 ( -1.366 -0.788 0.000) 1.577 14.168 ( -3.102 -1.791 0.000) 3.582 14.394 ( 4.248 2.452 0.000) 4.905 14.402 ( 1.133 0.654 0.000) 1.309 14.430 ( 0.665 0.384 0.000) 0.768 15.022 ( 0.966 0.558 0.000) 1.115 15.060 ( 5.075 2.930 0.000) 5.860 15.116 ( 6.525 3.767 0.000) 7.535 15.589 ( 5.656 3.266 0.000) 6.531 18.269 ( 0.598 0.345 0.000) 0.690 18.676 ( -0.948 -0.547 0.000) 1.095 25.303 ( -5.066 -2.925 0.000) 5.850 25.441 ( -7.194 -4.154 0.000) 8.307 26.834 ( 0.145 0.084 0.000) 0.168 26.852 ( 0.192 0.111 0.000) 0.221 26.900 ( -0.095 -0.055 0.000) 0.110 26.924 ( -0.044 -0.025 0.000) 0.051 27.177 ( 5.862 3.384 0.000) 6.769 27.212 ( 6.658 3.844 0.000) 7.688 27.739 ( -8.558 -4.941 0.000) 9.882 27.901 ( -6.526 -3.768 0.000) 7.536 29.562 ( 21.746 12.555 0.000) 25.110 30.280 ( -0.231 -0.133 0.000) 0.267 30.774 ( 6.552 3.783 0.000) 7.565 31.259 ( -15.378 -8.878 0.000) 17.757 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 5.200 3.002 0.000) 6.005 1.859 ( -10.771 -6.218 0.000) 12.437 2.638 ( -1.094 -0.632 0.000) 1.263 2.819 ( 19.071 11.010 0.000) 22.021 3.145 ( 1.976 1.141 0.000) 2.282 3.241 ( 18.206 10.511 0.000) 21.023 3.369 ( -4.976 -2.873 0.000) 5.745 3.413 ( -0.955 -0.551 0.000) 1.103 3.729 ( 16.720 9.654 0.000) 19.307 4.011 ( -0.259 -0.150 0.000) 0.299 4.141 ( 6.721 3.881 0.000) 7.761 4.159 ( 0.969 0.560 0.000) 1.119 4.182 ( 0.490 0.283 0.000) 0.565 4.204 ( -1.598 -0.923 0.000) 1.845 4.226 ( -0.519 -0.300 0.000) 0.599 4.274 ( -5.973 -3.449 0.000) 6.897 4.515 ( 0.202 0.117 0.000) 0.233 4.561 ( -0.914 -0.528 0.000) 1.055 4.582 ( -3.833 -2.213 0.000) 4.426 4.635 ( 9.269 5.351 0.000) 10.703 4.944 ( 14.739 8.510 0.000) 17.019 5.004 ( -10.820 -6.247 0.000) 12.494 5.163 ( -0.719 -0.415 0.000) 0.830 5.334 ( 1.092 0.631 0.000) 1.261 5.432 ( -0.509 -0.294 0.000) 0.588 5.439 ( 6.879 3.971 0.000) 7.943 5.457 ( 6.088 3.515 0.000) 7.030 5.907 ( -5.790 -3.343 0.000) 6.685 6.181 ( 11.125 6.423 0.000) 12.846 6.456 ( 8.685 5.014 0.000) 10.029 6.565 ( 7.852 4.533 0.000) 9.067 6.569 ( 7.015 4.050 0.000) 8.100 6.967 ( 34.471 19.902 0.000) 39.804 7.118 ( 27.696 15.990 0.000) 31.980 7.315 ( 18.872 10.896 0.000) 21.791 7.319 ( 19.427 11.216 0.000) 22.433 7.483 ( 7.093 4.095 0.000) 8.191 7.677 ( -23.825 -13.755 0.000) 27.510 8.313 ( -4.847 -2.798 0.000) 5.596 8.401 ( -7.793 -4.499 0.000) 8.998 8.623 ( -13.218 -7.632 0.000) 15.263 8.847 ( -4.989 -2.880 0.000) 5.761 8.907 ( -23.711 -13.689 0.000) 27.379 9.411 ( -18.799 -10.854 0.000) 21.707 9.880 ( -3.743 -2.161 0.000) 4.322 9.886 ( -3.569 -2.061 0.000) 4.121 10.228 ( -11.893 -6.867 0.000) 13.733 10.288 ( -0.010 -0.006 0.000) 0.012 10.415 ( 2.561 1.478 0.000) 2.957 10.781 ( -3.571 -2.062 0.000) 4.124 11.579 ( 4.186 2.417 0.000) 4.834 11.954 ( -3.488 -2.014 0.000) 4.028 13.253 ( 4.948 2.857 0.000) 5.714 13.783 ( -0.117 -0.068 0.000) 0.136 13.981 ( -9.658 -5.576 0.000) 11.153 14.416 ( 0.161 0.093 0.000) 0.186 14.465 ( 1.803 1.041 0.000) 2.082 14.561 ( 7.120 4.111 0.000) 8.221 15.026 ( -0.425 -0.245 0.000) 0.490 15.142 ( 1.706 0.985 0.000) 1.970 15.267 ( 5.663 3.269 0.000) 6.539 15.652 ( 0.282 0.163 0.000) 0.326 18.309 ( 2.200 1.270 0.000) 2.540 18.643 ( -1.588 -0.917 0.000) 1.834 25.181 ( -3.891 -2.247 0.000) 4.493 25.358 ( -1.493 -0.862 0.000) 1.723 26.844 ( 0.583 0.337 0.000) 0.674 26.863 ( 0.661 0.382 0.000) 0.764 26.892 ( -0.586 -0.338 0.000) 0.677 26.915 ( -0.622 -0.359 0.000) 0.718 27.291 ( 3.545 2.047 0.000) 4.094 27.366 ( 6.113 3.529 0.000) 7.059 27.572 ( -4.984 -2.877 0.000) 5.755 27.750 ( -6.195 -3.577 0.000) 7.154 29.923 ( 8.271 4.775 0.000) 9.551 30.337 ( 5.640 3.256 0.000) 6.512 30.895 ( 3.487 2.014 0.000) 4.027 30.932 ( -11.874 -6.856 0.000) 13.711 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 3.981 ( -0.000 -0.000 0.000) 0.000 4.023 ( -0.000 -0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.544 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.737 ( 0.000 0.000 0.000) 0.000 4.815 ( -0.000 -0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.149 ( 0.000 0.000 0.000) 0.000 5.351 ( 0.000 0.000 0.000) 0.000 5.457 ( 0.000 0.000 0.000) 0.000 5.495 ( -0.000 -0.000 0.000) 0.000 5.531 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.567 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 6.662 ( 0.000 0.000 0.000) 0.000 7.312 ( 0.000 0.000 0.000) 0.000 7.442 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.599 ( 0.000 0.000 0.000) 0.000 7.610 ( -0.000 -0.000 0.000) 0.000 7.670 ( 0.000 0.000 0.000) 0.000 8.211 ( 0.000 0.000 0.000) 0.000 8.263 ( 0.000 0.000 0.000) 0.000 8.357 ( 0.000 0.000 0.000) 0.000 8.459 ( 0.000 0.000 0.000) 0.000 8.792 ( 0.000 0.000 0.000) 0.000 9.198 ( 0.000 0.000 0.000) 0.000 9.834 ( 0.000 0.000 0.000) 0.000 9.839 ( 0.000 0.000 0.000) 0.000 10.077 ( 0.000 0.000 0.000) 0.000 10.285 ( 0.000 0.000 0.000) 0.000 10.449 ( 0.000 0.000 0.000) 0.000 10.735 ( 0.000 0.000 0.000) 0.000 11.633 ( 0.000 0.000 0.000) 0.000 11.911 ( 0.000 0.000 0.000) 0.000 13.338 ( 0.000 0.000 0.000) 0.000 13.783 ( 0.000 0.000 0.000) 0.000 13.834 ( 0.000 0.000 0.000) 0.000 14.417 ( 0.000 0.000 0.000) 0.000 14.491 ( 0.000 0.000 0.000) 0.000 14.656 ( 0.000 0.000 0.000) 0.000 15.017 ( 0.000 0.000 0.000) 0.000 15.156 ( 0.000 0.000 0.000) 0.000 15.345 ( 0.000 0.000 0.000) 0.000 15.644 ( 0.000 0.000 0.000) 0.000 18.342 ( 0.000 0.000 0.000) 0.000 18.619 ( 0.000 0.000 0.000) 0.000 25.135 ( 0.000 0.000 0.000) 0.000 25.342 ( 0.000 0.000 0.000) 0.000 26.855 ( 0.000 0.000 0.000) 0.000 26.875 ( 0.000 0.000 0.000) 0.000 26.881 ( 0.000 0.000 0.000) 0.000 26.903 ( 0.000 0.000 0.000) 0.000 27.335 ( 0.000 0.000 0.000) 0.000 27.457 ( -0.000 -0.000 0.000) 0.000 27.522 ( 0.000 0.000 0.000) 0.000 27.648 ( 0.000 0.000 0.000) 0.000 30.003 ( 0.000 0.000 0.000) 0.000 30.459 ( -0.000 -0.000 0.000) 0.000 30.753 ( 0.000 0.000 0.000) 0.000 30.936 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 7.277 12.604 0.000) 14.553 1.353 ( 18.620 32.250 0.000) 37.239 1.574 ( 18.903 32.740 0.000) 37.805 1.858 ( 16.242 28.132 0.000) 32.484 2.670 ( 13.155 22.785 0.000) 26.309 2.715 ( 30.947 53.602 0.000) 61.895 2.898 ( -2.890 -5.005 0.000) 5.780 3.228 ( 19.947 34.550 0.000) 39.894 3.278 ( 4.398 7.617 0.000) 8.796 3.573 ( -6.068 -10.509 0.000) 12.135 3.574 ( 1.784 3.090 0.000) 3.568 3.636 ( 5.181 8.974 0.000) 10.362 3.857 ( 10.252 17.757 0.000) 20.504 3.943 ( 0.812 1.406 0.000) 1.624 4.118 ( 2.017 3.494 0.000) 4.035 4.136 ( 0.762 1.320 0.000) 1.525 4.190 ( 1.159 2.007 0.000) 2.317 4.370 ( 1.217 2.108 0.000) 2.434 4.389 ( 0.106 0.184 0.000) 0.212 4.435 ( 1.278 2.213 0.000) 2.555 4.621 ( 5.424 9.395 0.000) 10.848 4.838 ( 6.598 11.428 0.000) 13.196 5.044 ( 4.534 7.854 0.000) 9.069 5.406 ( -2.615 -4.529 0.000) 5.229 5.450 ( -0.358 -0.620 0.000) 0.715 5.565 ( 1.224 2.121 0.000) 2.449 5.578 ( 0.521 0.902 0.000) 1.042 5.586 ( -0.126 -0.218 0.000) 0.252 5.593 ( 1.366 2.366 0.000) 2.732 5.631 ( -2.916 -5.051 0.000) 5.833 5.974 ( 5.676 9.831 0.000) 11.352 6.042 ( 1.140 1.975 0.000) 2.280 6.063 ( 6.271 10.862 0.000) 12.542 6.176 ( 9.881 17.114 0.000) 19.762 6.193 ( 10.084 17.466 0.000) 20.168 7.023 ( 5.119 8.866 0.000) 10.237 7.048 ( -11.685 -20.239 0.000) 23.370 8.324 ( 1.105 1.914 0.000) 2.210 8.581 ( 5.654 9.792 0.000) 11.307 8.590 ( 0.421 0.730 0.000) 0.843 9.088 ( -12.611 -21.843 0.000) 25.223 9.617 ( -4.239 -7.343 0.000) 8.478 9.653 ( -5.575 -9.656 0.000) 11.150 9.804 ( 2.667 4.620 0.000) 5.334 10.137 ( -3.254 -5.636 0.000) 6.508 10.158 ( 3.138 5.436 0.000) 6.277 10.283 ( -0.504 -0.873 0.000) 1.008 10.810 ( -8.032 -13.912 0.000) 16.064 11.083 ( -0.683 -1.184 0.000) 1.367 11.164 ( 1.619 2.804 0.000) 3.238 11.743 ( -7.371 -12.767 0.000) 14.742 12.091 ( -21.772 -37.710 0.000) 43.544 13.128 ( 0.119 0.206 0.000) 0.238 13.930 ( -0.396 -0.685 0.000) 0.791 14.018 ( -0.178 -0.309 0.000) 0.356 14.259 ( -0.384 -0.666 0.000) 0.769 14.476 ( 6.213 10.762 0.000) 12.427 14.753 ( 4.119 7.134 0.000) 8.238 14.755 ( 0.631 1.093 0.000) 1.262 14.885 ( 0.515 0.892 0.000) 1.030 14.977 ( 1.982 3.434 0.000) 3.965 15.221 ( 7.498 12.987 0.000) 14.996 18.321 ( -2.477 -4.291 0.000) 4.955 18.684 ( 0.084 0.145 0.000) 0.167 25.397 ( -1.146 -1.985 0.000) 2.293 25.877 ( -12.597 -21.819 0.000) 25.194 26.849 ( -0.046 -0.079 0.000) 0.091 26.864 ( -0.140 -0.243 0.000) 0.280 26.885 ( 0.558 0.966 0.000) 1.116 26.900 ( 0.469 0.813 0.000) 0.938 26.998 ( 3.231 5.596 0.000) 6.461 27.031 ( 3.584 6.208 0.000) 7.169 27.968 ( -2.322 -4.021 0.000) 4.643 28.128 ( -5.796 -10.039 0.000) 11.592 28.719 ( 19.083 33.053 0.000) 38.166 30.320 ( -1.020 -1.767 0.000) 2.041 30.537 ( 4.511 7.813 0.000) 9.022 31.736 ( -8.782 -15.211 0.000) 17.564 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 4.466 12.991 0.000) 13.738 2.024 ( 22.236 25.545 0.000) 33.867 2.045 ( 7.366 4.734 0.000) 8.756 2.436 ( 14.623 27.747 0.000) 31.364 2.798 ( -0.072 -4.629 0.000) 4.630 3.165 ( 14.558 22.857 0.000) 27.099 3.192 ( -1.458 5.653 0.000) 5.838 3.417 ( -0.319 -5.282 0.000) 5.292 3.488 ( -1.512 -2.275 0.000) 2.732 3.816 ( 11.106 13.066 0.000) 17.148 3.869 ( 19.432 19.089 0.000) 27.240 4.012 ( 8.119 11.419 0.000) 14.012 4.055 ( 13.512 22.962 0.000) 26.642 4.150 ( 7.431 5.477 0.000) 9.231 4.163 ( 0.557 2.228 0.000) 2.296 4.225 ( 6.673 1.722 0.000) 6.891 4.321 ( 9.182 7.601 0.000) 11.920 4.350 ( -3.203 6.717 0.000) 7.442 4.453 ( 0.076 2.064 0.000) 2.065 4.493 ( 5.659 1.680 0.000) 5.903 4.770 ( 0.827 7.415 0.000) 7.461 5.093 ( 5.553 12.106 0.000) 13.319 5.192 ( 5.358 3.461 0.000) 6.378 5.291 ( -3.169 -6.016 0.000) 6.800 5.419 ( -7.062 4.503 0.000) 8.376 5.484 ( -8.565 5.923 0.000) 10.414 5.556 ( -4.243 2.352 0.000) 4.851 5.639 ( 11.956 0.355 0.000) 11.962 5.783 ( 21.259 0.699 0.000) 21.270 5.812 ( 15.179 5.053 0.000) 15.998 6.083 ( 4.358 0.540 0.000) 4.391 6.234 ( 9.062 12.848 0.000) 15.722 6.336 ( 8.583 12.449 0.000) 15.121 6.478 ( 3.231 -5.473 0.000) 6.355 6.638 ( 16.628 21.354 0.000) 27.065 6.789 ( 3.897 11.574 0.000) 12.212 7.220 ( 6.883 7.680 0.000) 10.313 8.327 ( -3.252 -7.921 0.000) 8.562 8.566 ( -14.725 -15.139 0.000) 21.119 8.589 ( -1.913 0.380 0.000) 1.951 8.746 ( 3.623 -3.095 0.000) 4.765 9.366 ( -20.274 7.711 0.000) 21.691 9.407 ( -8.728 -13.599 0.000) 16.159 9.915 ( 8.355 -8.380 0.000) 11.833 9.977 ( -5.661 -10.937 0.000) 12.315 10.225 ( -0.730 -0.925 0.000) 1.178 10.284 ( 3.710 0.465 0.000) 3.739 10.436 ( -16.232 -17.945 0.000) 24.197 10.904 ( -23.719 -6.798 0.000) 24.674 11.069 ( -16.787 5.419 0.000) 17.640 11.376 ( 1.045 -0.357 0.000) 1.104 11.796 ( 14.245 -31.502 0.000) 34.573 13.138 ( 1.002 0.158 0.000) 1.014 13.871 ( -5.527 1.710 0.000) 5.785 14.073 ( 5.800 -4.674 0.000) 7.449 14.269 ( 3.141 -0.067 0.000) 3.141 14.624 ( -5.188 13.463 0.000) 14.428 14.649 ( -12.404 13.781 0.000) 18.541 14.941 ( 7.668 -2.068 0.000) 7.942 14.980 ( 7.592 0.375 0.000) 7.601 15.039 ( 3.800 2.377 0.000) 4.482 15.468 ( 9.335 3.462 0.000) 9.956 18.265 ( -0.374 -0.876 0.000) 0.952 18.680 ( -0.425 -0.719 0.000) 0.835 25.347 ( -2.533 -2.041 0.000) 3.253 25.505 ( -8.835 -11.884 0.000) 14.808 26.850 ( -0.415 1.451 0.000) 1.509 26.861 ( -0.296 0.803 0.000) 0.856 26.909 ( 0.534 1.338 0.000) 1.441 26.924 ( 0.833 0.870 0.000) 1.205 27.123 ( 4.409 4.859 0.000) 6.561 27.169 ( 4.367 6.486 0.000) 7.819 27.837 ( -7.412 -5.173 0.000) 9.039 27.933 ( -4.323 -8.368 0.000) 9.419 29.357 ( 19.555 21.868 0.000) 29.336 30.283 ( -0.946 -1.474 0.000) 1.751 30.698 ( 5.745 4.694 0.000) 7.419 31.389 ( -12.153 -14.315 0.000) 18.778 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 2.116 10.264 0.000) 10.480 1.980 ( -8.867 -6.456 0.000) 10.968 2.618 ( 0.086 -5.238 0.000) 5.239 2.626 ( 19.011 18.648 0.000) 26.630 3.035 ( 9.063 13.560 0.000) 16.310 3.262 ( 3.874 13.806 0.000) 14.340 3.407 ( 0.937 -0.711 0.000) 1.176 3.418 ( -3.366 -2.322 0.000) 4.089 3.621 ( 12.200 18.640 0.000) 22.278 3.985 ( 2.975 -1.994 0.000) 3.582 4.113 ( 7.166 12.410 0.000) 14.331 4.154 ( -0.952 -0.799 0.000) 1.243 4.174 ( 0.972 0.907 0.000) 1.330 4.192 ( -0.841 2.568 0.000) 2.702 4.305 ( -3.243 6.097 0.000) 6.906 4.410 ( -5.357 1.759 0.000) 5.639 4.439 ( 3.458 -1.251 0.000) 3.677 4.528 ( 8.544 9.086 0.000) 12.472 4.570 ( 2.345 1.512 0.000) 2.790 4.740 ( 16.367 11.702 0.000) 20.120 4.810 ( -7.562 13.452 0.000) 15.432 5.158 ( -8.364 -2.404 0.000) 8.703 5.207 ( 0.533 5.153 0.000) 5.181 5.351 ( 2.711 7.608 0.000) 8.076 5.409 ( 2.263 6.462 0.000) 6.847 5.455 ( -3.665 11.266 0.000) 11.848 5.493 ( -5.331 3.665 0.000) 6.469 5.932 ( 11.799 -1.546 0.000) 11.900 5.965 ( 2.538 -4.290 0.000) 4.985 6.234 ( 13.510 -2.176 0.000) 13.684 6.402 ( 38.399 9.080 0.000) 39.458 6.502 ( 6.681 8.499 0.000) 10.811 6.579 ( 6.036 9.114 0.000) 10.931 6.611 ( 30.056 0.032 0.000) 30.056 7.168 ( 16.715 20.606 0.000) 26.533 7.242 ( 14.656 23.657 0.000) 27.829 7.408 ( 6.619 5.342 0.000) 8.506 7.831 ( -18.474 -27.886 0.000) 33.450 8.425 ( -6.344 3.449 0.000) 7.221 8.508 ( -6.848 -1.663 0.000) 7.047 8.684 ( -3.697 -8.518 0.000) 9.286 9.042 ( -13.671 -21.077 0.000) 25.123 9.101 ( -17.883 7.958 0.000) 19.574 9.648 ( -17.445 -12.246 0.000) 21.314 9.912 ( -0.555 -4.470 0.000) 4.504 10.008 ( -11.839 -5.304 0.000) 12.973 10.198 ( 3.462 -7.631 0.000) 8.380 10.366 ( 3.991 1.036 0.000) 4.123 10.434 ( -18.829 -2.175 0.000) 18.954 10.906 ( -9.579 2.977 0.000) 10.031 11.474 ( 7.345 -1.809 0.000) 7.564 11.750 ( 10.952 -22.193 0.000) 24.748 13.182 ( 4.029 0.412 0.000) 4.050 13.790 ( -3.005 -3.392 0.000) 4.532 14.051 ( -2.576 -3.125 0.000) 4.050 14.340 ( 3.027 -2.525 0.000) 3.942 14.605 ( -7.962 12.850 0.000) 15.117 14.651 ( -3.635 13.511 0.000) 13.991 15.010 ( 0.324 -2.203 0.000) 2.226 15.071 ( 6.784 -0.971 0.000) 6.853 15.203 ( 7.083 5.038 0.000) 8.692 15.600 ( 4.345 -1.429 0.000) 4.574 18.286 ( 1.922 1.512 0.000) 2.445 18.652 ( -1.159 -1.827 0.000) 2.163 25.238 ( -5.421 -3.064 0.000) 6.227 25.351 ( -0.731 -4.296 0.000) 4.358 26.864 ( -0.578 2.778 0.000) 2.837 26.872 ( -0.065 1.879 0.000) 1.881 26.925 ( -1.013 2.403 0.000) 2.608 26.941 ( -0.544 1.889 0.000) 1.966 27.240 ( 4.205 2.408 0.000) 4.846 27.311 ( 4.699 5.338 0.000) 7.111 27.648 ( -7.156 -4.007 0.000) 8.202 27.789 ( -3.832 -6.610 0.000) 7.641 29.824 ( 12.238 12.260 0.000) 17.323 30.279 ( 2.424 -0.019 0.000) 2.425 30.823 ( 5.057 0.717 0.000) 5.108 31.042 ( -11.159 -11.845 0.000) 16.274 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( -2.993 1.714 0.000) 3.449 1.795 ( -4.370 2.231 0.000) 4.906 2.566 ( 2.058 -6.883 0.000) 7.184 3.052 ( 11.036 11.164 0.000) 15.698 3.163 ( 0.634 2.985 0.000) 3.052 3.309 ( -6.297 -2.772 0.000) 6.880 3.395 ( 0.225 -0.698 0.000) 0.733 3.580 ( 4.175 17.200 0.000) 17.699 3.959 ( 8.347 9.134 0.000) 12.374 3.996 ( 0.820 -2.994 0.000) 3.104 4.116 ( -1.264 -1.277 0.000) 1.797 4.171 ( -1.236 0.669 0.000) 1.405 4.186 ( -2.988 3.714 0.000) 4.767 4.260 ( -3.498 5.250 0.000) 6.308 4.303 ( -3.681 5.827 0.000) 6.892 4.321 ( -5.772 3.935 0.000) 6.986 4.478 ( 4.152 0.001 0.000) 4.152 4.569 ( -1.864 1.541 0.000) 2.419 4.628 ( -0.911 2.876 0.000) 3.017 4.852 ( -4.690 15.020 0.000) 15.736 4.966 ( -12.820 4.740 0.000) 13.668 4.998 ( 7.492 -2.562 0.000) 7.918 5.266 ( -2.736 9.431 0.000) 9.820 5.410 ( -3.069 7.215 0.000) 7.841 5.462 ( -0.460 2.628 0.000) 2.668 5.532 ( -1.543 4.907 0.000) 5.143 5.543 ( -0.153 7.109 0.000) 7.111 5.830 ( 1.506 -3.784 0.000) 4.073 6.231 ( 11.320 -0.493 0.000) 11.330 6.470 ( 12.295 -0.561 0.000) 12.308 6.623 ( 2.384 -0.985 0.000) 2.579 6.643 ( -1.035 -0.819 0.000) 1.320 7.212 ( 22.839 -2.709 0.000) 22.999 7.216 ( 35.034 6.728 0.000) 35.674 7.331 ( 1.478 -12.710 0.000) 12.796 7.497 ( 5.040 2.911 0.000) 5.821 7.597 ( 0.962 1.414 0.000) 1.710 7.600 ( 5.506 3.781 0.000) 6.679 8.311 ( -4.657 4.876 0.000) 6.742 8.334 ( -7.704 -2.146 0.000) 7.998 8.494 ( -11.716 -1.399 0.000) 11.799 8.525 ( -14.626 -19.033 0.000) 24.004 8.932 ( -9.931 9.057 0.000) 13.441 9.322 ( -11.218 2.829 0.000) 11.569 9.848 ( -1.593 -1.852 0.000) 2.443 9.865 ( -2.863 -0.934 0.000) 3.012 10.187 ( 5.003 -9.211 0.000) 10.483 10.187 ( -9.709 4.059 0.000) 10.523 10.433 ( 2.014 0.555 0.000) 2.089 10.797 ( -5.248 2.838 0.000) 5.966 11.561 ( 5.300 -4.067 0.000) 6.680 11.723 ( 9.311 -17.939 0.000) 20.211 13.280 ( 5.384 -0.146 0.000) 5.386 13.685 ( -0.585 -8.908 0.000) 8.927 13.981 ( -5.538 5.567 0.000) 7.852 14.325 ( 2.720 -6.973 0.000) 7.484 14.613 ( -5.901 11.487 0.000) 12.914 14.754 ( -1.859 11.155 0.000) 11.309 14.986 ( 0.938 -3.525 0.000) 3.648 15.137 ( 1.976 -0.858 0.000) 2.154 15.351 ( 2.730 4.762 0.000) 5.489 15.613 ( 1.181 -3.680 0.000) 3.865 18.339 ( 1.256 1.733 0.000) 2.140 18.612 ( -0.501 -2.137 0.000) 2.195 25.151 ( -2.069 -0.589 0.000) 2.151 25.320 ( 0.767 -2.659 0.000) 2.767 26.882 ( -1.068 3.184 0.000) 3.358 26.892 ( -0.438 2.341 0.000) 2.382 26.924 ( -2.184 3.353 0.000) 4.002 26.943 ( -1.921 2.997 0.000) 3.559 27.310 ( 2.281 -0.312 0.000) 2.302 27.430 ( 3.385 1.859 0.000) 3.861 27.533 ( -2.102 -0.827 0.000) 2.259 27.665 ( -3.281 -3.854 0.000) 5.062 30.017 ( 1.056 4.662 0.000) 4.781 30.395 ( 7.467 1.928 0.000) 7.712 30.769 ( -6.465 -8.760 0.000) 10.887 30.889 ( 3.282 -2.481 0.000) 4.114 ======================= Grid point 23 (11/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 5.385 9.328 0.000) 10.771 2.025 ( -3.957 -6.853 0.000) 7.913 2.549 ( 14.156 24.519 0.000) 28.312 2.571 ( -3.738 -6.475 0.000) 7.477 3.074 ( 11.576 20.049 0.000) 23.151 3.280 ( 1.466 2.539 0.000) 2.932 3.394 ( 3.398 5.885 0.000) 6.796 3.436 ( -1.539 -2.666 0.000) 3.078 3.623 ( 11.557 20.017 0.000) 23.114 3.940 ( -0.145 -0.251 0.000) 0.290 4.106 ( 8.040 13.926 0.000) 16.080 4.138 ( -1.622 -2.810 0.000) 3.245 4.170 ( 0.512 0.886 0.000) 1.024 4.244 ( 3.077 5.329 0.000) 6.154 4.412 ( 0.455 0.787 0.000) 0.909 4.415 ( 4.922 8.526 0.000) 9.845 4.456 ( 0.006 0.011 0.000) 0.013 4.494 ( 8.278 14.338 0.000) 16.556 4.497 ( 2.304 3.990 0.000) 4.607 4.676 ( 7.650 13.249 0.000) 15.299 5.007 ( 7.983 13.828 0.000) 15.967 5.166 ( -2.610 -4.520 0.000) 5.220 5.221 ( 2.305 3.992 0.000) 4.609 5.394 ( 8.179 14.167 0.000) 16.358 5.545 ( 0.560 0.970 0.000) 1.120 5.647 ( 6.132 10.621 0.000) 12.264 5.667 ( 2.395 4.148 0.000) 4.789 5.767 ( 6.596 11.425 0.000) 13.193 5.858 ( 9.977 17.281 0.000) 19.954 5.901 ( 0.802 1.389 0.000) 1.604 6.069 ( 0.091 0.157 0.000) 0.182 6.282 ( -1.250 -2.165 0.000) 2.500 6.491 ( 5.951 10.308 0.000) 11.902 6.586 ( 5.471 9.476 0.000) 10.942 7.127 ( 14.240 24.664 0.000) 28.479 7.235 ( 14.153 24.515 0.000) 28.307 7.373 ( 3.973 6.881 0.000) 7.945 7.840 ( -16.894 -29.261 0.000) 33.788 8.536 ( 2.313 4.006 0.000) 4.626 8.568 ( -1.873 -3.245 0.000) 3.747 8.638 ( -5.358 -9.281 0.000) 10.717 9.042 ( -12.737 -22.061 0.000) 25.474 9.429 ( -2.138 -3.704 0.000) 4.277 9.744 ( -6.011 -10.412 0.000) 12.023 9.778 ( -1.517 -2.627 0.000) 3.034 10.075 ( -9.235 -15.995 0.000) 18.469 10.137 ( -3.408 -5.904 0.000) 6.817 10.326 ( 1.843 3.192 0.000) 3.686 10.727 ( -6.893 -11.938 0.000) 13.785 11.147 ( -2.720 -4.711 0.000) 5.439 11.244 ( -3.320 -5.750 0.000) 6.640 11.423 ( -1.251 -2.167 0.000) 2.502 13.145 ( 0.558 0.967 0.000) 1.117 13.801 ( -4.497 -7.789 0.000) 8.994 14.056 ( 1.339 2.320 0.000) 2.679 14.293 ( 0.125 0.217 0.000) 0.250 14.834 ( 1.918 3.322 0.000) 3.836 14.881 ( 4.400 7.622 0.000) 8.801 14.887 ( 1.055 1.827 0.000) 2.110 14.976 ( -0.671 -1.163 0.000) 1.343 15.132 ( 4.518 7.826 0.000) 9.036 15.534 ( 1.568 2.716 0.000) 3.136 18.276 ( 1.121 1.941 0.000) 2.241 18.652 ( -1.170 -2.027 0.000) 2.341 25.301 ( -4.208 -7.289 0.000) 8.416 25.305 ( -1.338 -2.318 0.000) 2.676 26.887 ( 0.996 1.726 0.000) 1.993 26.892 ( 1.428 2.473 0.000) 2.856 26.947 ( 1.208 2.091 0.000) 2.415 26.954 ( 1.098 1.903 0.000) 2.197 27.212 ( 2.087 3.614 0.000) 4.173 27.302 ( 3.580 6.201 0.000) 7.161 27.713 ( -4.333 -7.506 0.000) 8.667 27.768 ( -3.667 -6.351 0.000) 7.333 29.771 ( 10.288 17.820 0.000) 20.576 30.257 ( -0.454 -0.787 0.000) 0.908 30.774 ( 1.513 2.620 0.000) 3.025 31.081 ( -8.695 -15.060 0.000) 17.390 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -5.281 1.790 0.000) 5.576 1.857 ( -0.562 -0.073 0.000) 0.567 2.443 ( -0.342 -10.030 0.000) 10.036 2.989 ( 11.165 15.834 0.000) 19.375 3.233 ( -2.135 6.227 0.000) 6.583 3.355 ( 3.669 -0.703 0.000) 3.736 3.374 ( -3.208 -1.944 0.000) 3.751 3.655 ( 6.868 15.856 0.000) 17.280 3.931 ( 0.911 -2.574 0.000) 2.731 3.933 ( 5.366 8.729 0.000) 10.247 4.112 ( 0.947 0.461 0.000) 1.053 4.190 ( 0.913 2.867 0.000) 3.009 4.309 ( -1.638 4.259 0.000) 4.563 4.333 ( 2.653 6.912 0.000) 7.404 4.403 ( -3.835 -0.515 0.000) 3.869 4.407 ( 2.048 -0.568 0.000) 2.125 4.482 ( -4.223 8.767 0.000) 9.731 4.605 ( 2.008 1.971 0.000) 2.814 4.654 ( 0.993 2.806 0.000) 2.977 4.839 ( 6.224 -0.586 0.000) 6.252 5.115 ( -2.936 9.725 0.000) 10.159 5.230 ( -4.442 14.010 0.000) 14.698 5.350 ( 3.012 7.214 0.000) 7.818 5.530 ( -4.018 6.170 0.000) 7.363 5.611 ( -3.463 16.843 0.000) 17.196 5.737 ( -7.098 2.793 0.000) 7.628 5.821 ( -2.912 10.513 0.000) 10.909 5.841 ( -13.463 27.293 0.000) 30.433 5.914 ( 17.159 -0.898 0.000) 17.183 6.177 ( 14.961 -2.536 0.000) 15.174 6.536 ( 42.564 4.536 0.000) 42.805 6.592 ( 1.249 -1.390 0.000) 1.869 6.626 ( 30.946 0.681 0.000) 30.953 6.663 ( -1.845 -2.266 0.000) 2.922 7.289 ( -12.165 -21.999 0.000) 25.139 7.482 ( 2.442 5.023 0.000) 5.585 7.546 ( 7.189 8.282 0.000) 10.967 7.591 ( 2.016 2.868 0.000) 3.505 8.428 ( -4.539 -0.364 0.000) 4.554 8.441 ( -7.554 -5.285 0.000) 9.220 8.541 ( -12.470 -23.667 0.000) 26.752 8.623 ( -0.673 4.300 0.000) 4.352 9.267 ( -14.277 7.479 0.000) 16.118 9.566 ( -9.299 2.910 0.000) 9.744 9.789 ( 5.691 -6.919 0.000) 8.959 9.866 ( -1.168 -5.975 0.000) 6.088 10.011 ( -0.819 -9.828 0.000) 9.862 10.403 ( 2.651 2.485 0.000) 3.634 10.470 ( -14.200 3.365 0.000) 14.593 10.962 ( -9.652 1.956 0.000) 9.848 11.283 ( 13.285 -18.186 0.000) 22.521 11.423 ( 4.287 -5.709 0.000) 7.139 13.195 ( 3.802 1.393 0.000) 4.050 13.628 ( -3.930 -9.899 0.000) 10.651 14.095 ( -1.161 4.365 0.000) 4.517 14.238 ( -1.259 -6.857 0.000) 6.972 14.855 ( -5.441 10.184 0.000) 11.546 14.911 ( -2.568 10.952 0.000) 11.249 14.937 ( -0.331 -3.984 0.000) 3.998 15.058 ( 6.543 0.144 0.000) 6.544 15.315 ( 6.948 5.406 0.000) 8.803 15.557 ( 0.427 -2.496 0.000) 2.532 18.335 ( 2.021 3.235 0.000) 3.814 18.599 ( -1.432 -3.327 0.000) 3.622 25.190 ( -3.029 -1.458 0.000) 3.362 25.272 ( 0.585 -3.331 0.000) 3.382 26.928 ( 0.314 3.361 0.000) 3.376 26.940 ( -0.297 4.336 0.000) 4.346 26.986 ( -0.020 3.168 0.000) 3.168 26.993 ( 0.311 2.693 0.000) 2.711 27.266 ( 1.833 0.121 0.000) 1.837 27.405 ( 1.935 2.781 0.000) 3.388 27.568 ( -3.573 -3.424 0.000) 4.949 27.669 ( -2.046 -4.149 0.000) 4.626 30.057 ( 3.907 10.653 0.000) 11.347 30.279 ( 5.036 0.043 0.000) 5.036 30.789 ( -7.885 -12.569 0.000) 14.837 30.808 ( 2.050 -1.811 0.000) 2.736 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -0.303 0.525 0.000) 0.607 1.903 ( -3.702 6.412 0.000) 7.404 2.381 ( 5.740 -9.942 0.000) 11.481 3.245 ( -2.479 4.293 0.000) 4.957 3.245 ( -2.726 4.722 0.000) 5.453 3.267 ( -0.611 1.058 0.000) 1.222 3.381 ( 0.605 -1.048 0.000) 1.210 3.807 ( -2.610 4.520 0.000) 5.220 3.923 ( 1.780 -3.083 0.000) 3.560 4.003 ( 1.052 -1.822 0.000) 2.104 4.164 ( -2.090 3.620 0.000) 4.180 4.246 ( -2.480 4.296 0.000) 4.961 4.272 ( -2.495 4.321 0.000) 4.989 4.348 ( -1.873 3.245 0.000) 3.747 4.367 ( -0.615 1.066 0.000) 1.231 4.457 ( 1.574 -2.726 0.000) 3.148 4.489 ( -5.771 9.995 0.000) 11.541 4.620 ( -1.606 2.782 0.000) 3.213 4.668 ( -0.844 1.462 0.000) 1.688 4.901 ( 3.487 -6.039 0.000) 6.974 5.166 ( -5.309 9.195 0.000) 10.617 5.233 ( -12.579 21.788 0.000) 25.159 5.418 ( -2.204 3.817 0.000) 4.407 5.515 ( -1.951 3.379 0.000) 3.902 5.649 ( 0.572 -0.991 0.000) 1.144 5.652 ( -9.502 16.458 0.000) 19.004 5.862 ( -14.938 25.874 0.000) 29.876 5.899 ( -11.701 20.267 0.000) 23.403 6.169 ( 4.311 -7.466 0.000) 8.621 6.450 ( 3.162 -5.477 0.000) 6.324 6.465 ( 7.116 -12.326 0.000) 14.233 6.501 ( 4.888 -8.466 0.000) 9.776 7.041 ( 3.513 -6.085 0.000) 7.027 7.234 ( 8.893 -15.403 0.000) 17.786 7.262 ( 7.877 -13.644 0.000) 15.755 7.313 ( 6.661 -11.537 0.000) 13.322 7.359 ( 7.826 -13.555 0.000) 15.652 7.529 ( -0.238 0.413 0.000) 0.477 8.304 ( 1.607 -2.783 0.000) 3.214 8.328 ( -0.432 0.748 0.000) 0.863 8.527 ( -3.624 6.278 0.000) 7.249 8.558 ( -5.889 10.199 0.000) 11.777 9.170 ( -7.740 13.407 0.000) 15.481 9.496 ( -6.923 11.990 0.000) 13.845 9.803 ( 1.590 -2.753 0.000) 3.179 9.842 ( 0.868 -1.503 0.000) 1.735 9.946 ( 7.513 -13.013 0.000) 15.026 10.354 ( -6.167 10.682 0.000) 12.334 10.443 ( -0.252 0.436 0.000) 0.504 10.879 ( -2.792 4.837 0.000) 5.585 11.308 ( 11.830 -20.490 0.000) 23.660 11.435 ( 4.229 -7.325 0.000) 8.458 13.265 ( 0.461 -0.798 0.000) 0.922 13.513 ( 3.977 -6.889 0.000) 7.955 14.106 ( -3.046 5.276 0.000) 6.092 14.180 ( 3.467 -6.005 0.000) 6.934 14.867 ( -6.795 11.769 0.000) 13.589 14.903 ( 2.173 -3.764 0.000) 4.346 14.955 ( -4.530 7.846 0.000) 9.059 15.116 ( 0.765 -1.325 0.000) 1.530 15.438 ( -1.520 2.632 0.000) 3.039 15.517 ( 2.732 -4.732 0.000) 5.464 18.381 ( -1.291 2.236 0.000) 2.582 18.559 ( 1.605 -2.780 0.000) 3.210 25.156 ( -0.597 1.035 0.000) 1.195 25.260 ( 1.695 -2.936 0.000) 3.390 26.951 ( -1.815 3.144 0.000) 3.630 26.961 ( -2.385 4.132 0.000) 4.771 27.004 ( -2.011 3.484 0.000) 4.023 27.011 ( -1.540 2.668 0.000) 3.081 27.282 ( 1.186 -2.054 0.000) 2.371 27.417 ( 1.288 -2.232 0.000) 2.577 27.544 ( -0.773 1.338 0.000) 1.545 27.618 ( 0.460 -0.797 0.000) 0.921 30.127 ( -3.594 6.225 0.000) 7.188 30.395 ( 1.584 -2.743 0.000) 3.167 30.601 ( 3.664 -6.346 0.000) 7.327 30.816 ( 2.159 -3.740 0.000) 4.318 ======================= Grid point 35 (14/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -1.960 -3.394 0.000) 3.919 2.003 ( 4.544 7.870 0.000) 9.087 2.239 ( -5.192 -8.993 0.000) 10.384 3.240 ( 4.656 8.064 0.000) 9.312 3.313 ( 0.992 1.718 0.000) 1.984 3.335 ( -1.256 -2.175 0.000) 2.512 3.349 ( 0.033 0.058 0.000) 0.066 3.842 ( 2.033 3.521 0.000) 4.065 3.890 ( -0.823 -1.425 0.000) 1.646 3.977 ( -0.556 -0.963 0.000) 1.112 4.193 ( 3.109 5.384 0.000) 6.217 4.298 ( 3.113 5.392 0.000) 6.226 4.351 ( 0.005 0.009 0.000) 0.010 4.356 ( -1.488 -2.578 0.000) 2.977 4.396 ( 0.158 0.273 0.000) 0.315 4.398 ( -0.725 -1.255 0.000) 1.449 4.631 ( 2.030 3.516 0.000) 4.059 4.645 ( 1.085 1.878 0.000) 2.169 4.685 ( 0.479 0.830 0.000) 0.958 4.808 ( -0.636 -1.102 0.000) 1.273 5.249 ( 2.768 4.794 0.000) 5.536 5.451 ( 1.452 2.516 0.000) 2.905 5.514 ( 3.750 6.495 0.000) 7.499 5.583 ( -3.319 -5.748 0.000) 6.637 5.767 ( 5.588 9.679 0.000) 11.176 5.846 ( 4.300 7.447 0.000) 8.600 5.981 ( 8.306 14.386 0.000) 16.611 6.158 ( 3.072 5.321 0.000) 6.145 6.323 ( -7.729 -13.387 0.000) 15.457 6.410 ( 8.891 15.400 0.000) 17.782 6.425 ( -0.566 -0.980 0.000) 1.131 6.528 ( 3.633 6.292 0.000) 7.265 6.656 ( 10.309 17.856 0.000) 20.618 6.707 ( 6.318 10.943 0.000) 12.636 7.014 ( -2.910 -5.039 0.000) 5.819 7.285 ( -15.097 -26.148 0.000) 30.193 7.337 ( -16.681 -28.892 0.000) 33.361 7.535 ( 0.642 1.111 0.000) 1.283 8.278 ( -0.079 -0.137 0.000) 0.158 8.349 ( -2.509 -4.346 0.000) 5.018 8.577 ( 5.765 9.985 0.000) 11.530 8.698 ( 0.196 0.339 0.000) 0.392 9.384 ( 1.932 3.346 0.000) 3.863 9.679 ( 3.080 5.335 0.000) 6.160 9.699 ( 0.047 0.081 0.000) 0.093 9.795 ( -0.923 -1.599 0.000) 1.846 9.809 ( -5.258 -9.107 0.000) 10.516 10.448 ( 0.818 1.416 0.000) 1.635 10.520 ( 0.685 1.187 0.000) 1.371 10.974 ( -1.113 -1.928 0.000) 2.226 11.004 ( -3.436 -5.951 0.000) 6.872 11.337 ( -1.388 -2.404 0.000) 2.776 13.259 ( 2.804 4.857 0.000) 5.608 13.433 ( -4.853 -8.405 0.000) 9.705 14.114 ( -2.198 -3.807 0.000) 4.396 14.164 ( 1.082 1.875 0.000) 2.165 14.860 ( -1.222 -2.117 0.000) 2.444 15.016 ( 2.395 4.148 0.000) 4.790 15.067 ( 1.084 1.878 0.000) 2.169 15.074 ( 1.621 2.807 0.000) 3.241 15.415 ( 2.508 4.344 0.000) 5.016 15.497 ( -1.979 -3.427 0.000) 3.958 18.413 ( 2.298 3.981 0.000) 4.596 18.521 ( -2.296 -3.977 0.000) 4.593 25.179 ( 0.176 0.305 0.000) 0.352 25.217 ( -1.087 -1.882 0.000) 2.174 26.996 ( 1.582 2.740 0.000) 3.164 27.019 ( 1.482 2.568 0.000) 2.965 27.032 ( 0.404 0.699 0.000) 0.807 27.037 ( 0.838 1.452 0.000) 1.677 27.254 ( -0.495 -0.858 0.000) 0.991 27.389 ( -1.395 -2.416 0.000) 2.790 27.562 ( 1.128 1.954 0.000) 2.257 27.613 ( -1.138 -1.971 0.000) 2.276 30.263 ( 4.329 7.497 0.000) 8.657 30.283 ( 1.195 2.071 0.000) 2.391 30.542 ( -6.179 -10.703 0.000) 12.359 30.771 ( -0.700 -1.213 0.000) 1.401 ======================= Grid point 109 (15/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 0.000 0.000 37.598) 37.598 0.703 ( 0.000 -0.000 37.598) 37.598 1.207 ( -0.000 0.000 29.482) 29.482 1.207 ( -0.000 -0.000 29.482) 29.482 1.534 ( 0.000 0.000 81.793) 81.793 1.911 ( 0.000 0.000 -20.134) 20.134 1.911 ( -0.000 0.000 -20.134) 20.134 2.553 ( -0.000 0.000 -33.914) 33.914 2.553 ( 0.000 -0.000 -33.914) 33.914 3.658 ( 0.000 0.000 -11.581) 11.581 3.702 ( 0.000 0.000 21.867) 21.867 3.702 ( -0.000 0.000 21.867) 21.867 3.879 ( -0.000 -0.000 -9.257) 9.257 4.028 ( 0.000 -0.000 10.237) 10.237 4.028 ( -0.000 0.000 10.237) 10.237 4.043 ( 0.000 -0.000 -6.608) 6.608 4.288 ( 0.000 -0.000 -5.416) 5.416 4.288 ( -0.000 -0.000 -5.416) 5.416 4.298 ( 0.000 0.000 8.556) 8.556 4.335 ( -0.000 0.000 0.182) 0.182 4.343 ( 0.000 0.000 -0.183) 0.183 4.529 ( 0.000 -0.000 -8.684) 8.684 4.529 ( 0.000 -0.000 -8.684) 8.684 5.050 ( -0.000 0.000 -35.923) 35.923 5.557 ( 0.000 0.000 0.559) 0.559 5.557 ( 0.000 -0.000 0.559) 0.559 5.562 ( -0.000 0.000 3.196) 3.196 5.562 ( -0.000 0.000 3.196) 3.196 5.600 ( 0.000 0.000 1.750) 1.750 5.600 ( 0.000 -0.000 1.750) 1.750 5.802 ( 0.000 -0.000 0.081) 0.081 5.806 ( 0.000 0.000 -0.080) 0.080 5.824 ( 0.000 -0.000 -5.274) 5.274 5.824 ( 0.000 -0.000 -5.274) 5.274 6.497 ( 0.000 -0.000 1.317) 1.317 6.626 ( 0.000 0.000 -8.539) 8.539 8.315 ( 0.000 -0.000 53.525) 53.525 8.325 ( -0.000 0.000 5.024) 5.024 8.325 ( -0.000 0.000 5.024) 5.024 8.532 ( -0.000 0.000 -3.917) 3.917 8.532 ( 0.000 0.000 -3.917) 3.917 9.472 ( 0.000 -0.000 4.737) 4.737 9.472 ( 0.000 0.000 4.737) 4.737 9.842 ( 0.000 0.000 -15.250) 15.250 9.842 ( -0.000 0.000 -15.250) 15.250 10.320 ( 0.000 0.000 -51.579) 51.579 10.513 ( -0.000 0.000 17.656) 17.656 10.513 ( 0.000 -0.000 17.656) 17.656 11.010 ( 0.000 -0.000 -7.776) 7.776 11.010 ( 0.000 0.000 -7.776) 7.776 12.028 ( 0.000 0.000 38.869) 38.869 13.123 ( 0.000 -0.000 -18.454) 18.454 14.050 ( 0.000 -0.000 1.854) 1.854 14.050 ( 0.000 0.000 1.854) 1.854 14.164 ( 0.000 -0.000 -3.450) 3.450 14.164 ( 0.000 0.000 -3.450) 3.450 14.633 ( 0.000 -0.000 4.445) 4.445 14.633 ( 0.000 0.000 4.445) 4.445 14.793 ( 0.000 0.000 -2.835) 2.835 14.793 ( 0.000 -0.000 -2.835) 2.835 14.911 ( 0.000 0.000 5.284) 5.284 15.093 ( 0.000 0.000 -2.982) 2.982 18.503 ( -0.000 0.000 3.057) 3.057 18.645 ( 0.000 0.000 -3.098) 3.098 26.859 ( 0.000 -0.000 0.113) 0.113 26.859 ( 0.000 0.000 0.113) 0.113 26.867 ( 0.000 0.000 -0.259) 0.259 26.867 ( 0.000 0.000 -0.259) 0.259 26.878 ( 0.000 0.000 0.288) 0.288 26.878 ( 0.000 0.000 0.288) 0.288 26.887 ( 0.000 0.000 -0.141) 0.141 26.887 ( 0.000 0.000 -0.141) 0.141 27.040 ( -0.000 0.000 5.769) 5.769 27.362 ( 0.000 0.000 -8.994) 8.994 28.119 ( 0.000 -0.000 7.191) 7.191 28.355 ( 0.000 -0.000 -3.905) 3.905 32.102 ( 0.000 -0.000 0.113) 0.113 32.107 ( 0.000 0.000 -0.111) 0.111 ======================= Grid point 110 (16/42) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 26.224 15.140 24.950) 39.236 1.320 ( 11.680 6.744 24.867) 28.289 1.384 ( 24.548 14.173 36.876) 46.511 1.600 ( 25.857 14.928 26.596) 39.985 1.995 ( 45.808 26.447 41.780) 67.405 2.132 ( 17.122 9.885 -18.494) 27.072 2.393 ( 33.938 19.594 -19.856) 43.931 2.567 ( 0.985 0.569 -31.952) 31.972 2.774 ( 12.870 7.430 -33.138) 36.318 3.562 ( -5.828 -3.365 -10.175) 12.199 3.728 ( 2.349 1.356 19.974) 20.158 3.819 ( 8.039 4.642 15.201) 17.812 3.853 ( -0.258 -0.149 0.375) 0.479 3.970 ( -2.268 -1.310 -8.329) 8.731 4.030 ( 0.369 0.213 9.115) 9.125 4.062 ( 2.462 1.421 6.077) 6.709 4.279 ( -0.705 -0.407 -4.452) 4.526 4.303 ( 1.260 0.727 4.232) 4.475 4.339 ( 3.641 2.102 0.205) 4.210 4.378 ( 2.395 1.383 -1.352) 3.079 4.460 ( 8.837 5.102 0.486) 10.215 4.609 ( 7.173 4.141 -7.055) 10.880 4.695 ( 8.185 4.725 -15.875) 18.476 5.110 ( 4.673 2.698 -32.469) 32.914 5.521 ( -2.482 -1.433 1.942) 3.461 5.528 ( -2.066 -1.193 4.343) 4.955 5.562 ( -1.846 -1.066 -0.189) 2.140 5.600 ( 0.160 0.092 4.096) 4.100 5.612 ( 2.769 1.599 1.427) 3.502 5.671 ( 2.789 1.610 -2.372) 4.000 5.835 ( 2.467 1.424 -4.704) 5.499 5.857 ( 3.495 2.018 -6.339) 7.515 5.927 ( 10.640 6.143 -0.097) 12.287 5.932 ( 10.343 5.972 -0.745) 11.967 6.290 ( -5.284 -3.051 17.112) 18.168 6.645 ( 1.772 1.023 -10.472) 10.670 8.022 ( -17.817 -10.287 44.998) 49.478 8.341 ( 1.249 0.721 4.832) 5.043 8.495 ( 10.727 6.193 10.673) 16.351 8.541 ( 0.605 0.349 -3.838) 3.901 9.159 ( 19.491 11.253 -38.594) 44.677 9.421 ( -4.183 -2.415 5.471) 7.298 9.456 ( -18.778 -10.842 -20.962) 30.159 9.777 ( 17.448 10.074 6.779) 21.258 9.821 ( -1.792 -1.035 -15.917) 16.051 10.449 ( 0.099 0.057 11.588) 11.589 10.493 ( -1.751 -1.011 17.680) 17.795 10.828 ( 19.243 11.110 -38.839) 44.746 10.987 ( -1.929 -1.114 -7.733) 8.047 11.013 ( 0.538 0.311 -8.432) 8.454 11.752 ( -20.546 -11.862 28.491) 37.076 12.636 ( -33.047 -19.080 -14.353) 40.769 13.873 ( -13.297 -7.677 16.935) 22.859 13.984 ( -4.071 -2.351 3.164) 5.667 14.187 ( 0.688 0.397 -6.905) 6.951 14.201 ( 0.386 0.223 -2.214) 2.258 14.366 ( -13.109 -7.569 23.165) 27.672 14.614 ( -0.576 -0.333 7.590) 7.620 14.780 ( 1.608 0.929 -5.941) 6.224 14.849 ( 3.638 2.101 -3.822) 5.679 14.959 ( 4.433 2.560 10.675) 11.839 15.066 ( 13.316 7.688 5.674) 16.389 18.425 ( -5.237 -3.024 2.195) 6.433 18.587 ( -1.384 -0.799 -6.874) 7.057 25.725 ( -20.074 -11.590 22.862) 32.558 26.256 ( -28.154 -16.255 -6.386) 33.130 26.849 ( -0.533 -0.308 0.182) 0.642 26.860 ( -0.473 -0.273 -0.345) 0.646 26.886 ( 0.609 0.351 0.376) 0.797 26.899 ( 0.711 0.411 -0.213) 0.848 26.908 ( 3.870 2.234 0.096) 4.469 26.923 ( 4.101 2.368 -0.596) 4.772 28.001 ( 11.084 6.400 0.738) 12.820 28.208 ( 25.049 14.462 7.851) 29.971 28.238 ( -5.231 -3.020 -5.847) 8.406 28.934 ( 51.660 29.826 -52.305) 79.336 31.537 ( -26.901 -15.531 33.312) 45.547 31.948 ( -11.993 -6.924 -2.206) 14.023 ======================= Grid point 111 (17/42) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 8.408 4.854 24.094) 25.976 1.860 ( 19.068 11.009 26.988) 34.830 1.959 ( 30.253 17.467 10.829) 36.573 2.156 ( 18.407 10.627 23.476) 31.668 2.589 ( 3.715 2.145 -23.962) 24.343 2.634 ( 21.041 12.148 -16.812) 29.546 2.913 ( 6.617 3.820 -19.944) 21.358 3.132 ( 20.020 11.559 -19.209) 30.056 3.281 ( 43.776 25.274 4.600) 50.757 3.543 ( 5.771 3.332 3.639) 7.592 3.815 ( 4.854 2.803 14.214) 15.279 3.908 ( 10.462 6.040 5.069) 13.101 3.929 ( 0.149 0.086 -7.681) 7.683 4.051 ( 1.388 0.801 7.415) 7.586 4.119 ( 8.814 5.089 1.738) 10.325 4.169 ( 10.721 6.189 8.518) 15.026 4.259 ( -0.800 -0.462 -1.720) 1.952 4.358 ( 4.134 2.387 6.380) 7.968 4.412 ( 0.407 0.235 -2.850) 2.889 4.445 ( 5.294 3.057 2.512) 6.609 4.678 ( 7.320 4.226 1.699) 8.621 4.841 ( 10.753 6.208 -5.600) 13.621 4.882 ( 7.594 4.385 -17.335) 19.426 5.231 ( 3.920 2.263 -21.200) 21.678 5.429 ( -5.465 -3.155 0.781) 6.358 5.466 ( -5.438 -3.140 -0.941) 6.350 5.510 ( 1.550 0.895 3.144) 3.618 5.657 ( 6.045 3.490 6.578) 9.592 5.685 ( 5.537 3.197 -0.248) 6.399 5.738 ( 5.886 3.398 -1.917) 7.062 5.938 ( 6.674 3.853 -5.898) 9.704 5.973 ( 5.165 2.982 -11.813) 13.233 6.294 ( 19.474 11.243 -0.068) 22.487 6.296 ( 19.533 11.277 -0.072) 22.554 6.307 ( 5.669 3.273 16.417) 17.673 6.700 ( 2.311 1.334 -7.172) 7.653 7.633 ( -12.848 -7.418 37.196) 40.046 8.376 ( 1.475 0.852 4.171) 4.506 8.550 ( -0.173 -0.100 -3.478) 3.484 8.707 ( 0.570 0.329 4.458) 4.506 8.914 ( -17.676 -10.205 -19.276) 28.074 9.285 ( -7.104 -4.102 7.113) 10.858 9.359 ( -3.406 -1.967 -20.117) 20.498 9.753 ( -4.036 -2.330 -17.353) 17.968 10.125 ( 8.671 5.006 6.804) 12.106 10.430 ( -3.539 -2.043 17.708) 18.173 10.457 ( 1.414 0.817 15.090) 15.178 10.868 ( -10.159 -5.865 -9.968) 15.394 10.919 ( -3.771 -2.177 -7.629) 8.784 11.066 ( -19.754 -11.405 -10.621) 25.161 11.249 ( -3.190 -1.841 7.913) 8.728 11.974 ( -17.217 -9.940 -21.100) 28.990 13.615 ( -7.284 -4.206 31.860) 32.951 13.895 ( -3.041 -1.756 4.425) 5.649 14.186 ( -0.451 -0.260 -10.668) 10.681 14.202 ( 2.942 1.699 8.094) 8.778 14.305 ( -0.609 -0.352 -5.113) 5.161 14.622 ( 0.976 0.564 11.094) 11.151 14.764 ( -0.594 -0.343 -12.345) 12.364 14.930 ( 2.847 1.644 -4.784) 5.805 15.143 ( 8.928 5.155 11.794) 15.665 15.386 ( 11.621 6.709 0.738) 13.439 18.321 ( -2.781 -1.606 2.692) 4.191 18.582 ( 0.355 0.205 -9.592) 9.601 25.462 ( -6.509 -3.758 7.600) 10.689 25.717 ( -17.376 -10.032 -3.954) 20.450 26.839 ( -0.313 -0.181 0.209) 0.417 26.851 ( -0.292 -0.169 -0.324) 0.468 26.900 ( 0.446 0.257 0.386) 0.643 26.915 ( 0.528 0.305 -0.270) 0.667 27.029 ( 5.986 3.456 -0.089) 6.912 27.047 ( 6.106 3.525 -0.941) 7.113 27.950 ( -6.287 -3.630 2.183) 7.580 28.053 ( -8.233 -4.753 -2.254) 9.770 29.004 ( 31.533 18.205 8.721) 37.441 29.739 ( 21.568 12.452 -33.238) 41.533 31.099 ( -11.529 -6.656 26.817) 29.939 31.600 ( -16.154 -9.326 -4.497) 19.187 ======================= Grid point 112 (18/42) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 6.760 3.903 19.485) 20.990 2.193 ( 4.176 2.411 13.644) 14.471 2.458 ( 6.284 3.628 -12.522) 14.472 2.493 ( 15.057 8.693 17.952) 24.991 2.786 ( 19.830 11.449 -0.301) 22.899 2.991 ( 4.014 2.318 -9.068) 10.184 3.171 ( 21.819 12.597 -11.776) 27.810 3.355 ( 5.311 3.066 -8.259) 10.287 3.596 ( -1.332 -0.769 9.173) 9.301 3.932 ( 1.076 0.621 -13.705) 13.761 3.936 ( 4.672 2.697 5.897) 7.992 4.035 ( 13.298 7.677 -4.017) 15.871 4.092 ( 1.866 1.077 3.876) 4.435 4.168 ( 0.002 0.001 -7.575) 7.575 4.250 ( 0.166 0.096 2.722) 2.729 4.351 ( 17.386 10.038 10.067) 22.458 4.387 ( -2.904 -1.677 -1.624) 3.726 4.456 ( 7.254 4.188 2.178) 8.655 4.535 ( 5.529 3.192 0.627) 6.415 4.660 ( 17.739 10.242 16.776) 26.476 4.742 ( -1.417 -0.818 5.205) 5.456 5.042 ( 5.241 3.026 -7.368) 9.535 5.045 ( 6.173 3.564 -17.971) 19.333 5.267 ( -8.002 -4.620 1.947) 9.442 5.295 ( 3.676 2.122 -8.175) 9.211 5.342 ( -4.284 -2.474 -1.377) 5.135 5.524 ( -0.625 -0.361 5.971) 6.014 5.893 ( 2.872 1.658 -8.732) 9.340 5.907 ( 13.845 7.993 5.384) 16.869 6.123 ( 27.576 15.921 -2.724) 31.958 6.155 ( 11.159 6.443 -5.564) 14.035 6.194 ( 21.320 12.309 -11.682) 27.249 6.512 ( 10.394 6.001 15.458) 19.570 6.753 ( 3.636 2.099 5.821) 7.177 6.805 ( 22.739 13.128 0.102) 26.257 6.808 ( 22.711 13.112 0.019) 26.224 7.471 ( -1.136 -0.656 17.330) 17.380 8.228 ( -26.421 -15.254 -13.937) 33.541 8.393 ( -0.541 -0.312 2.837) 2.904 8.514 ( -3.271 -1.889 -2.634) 4.605 8.818 ( -5.147 -2.972 1.938) 6.252 9.101 ( -7.897 -4.559 8.855) 12.711 9.152 ( -12.982 -7.495 -14.638) 20.952 9.638 ( -5.333 -3.079 -18.723) 19.710 10.051 ( -18.543 -10.706 3.240) 21.656 10.331 ( -4.646 -2.682 17.718) 18.512 10.392 ( -15.716 -9.073 -2.541) 18.324 10.539 ( 1.645 0.950 12.747) 12.888 10.626 ( -10.510 -6.068 15.168) 19.425 10.815 ( -4.766 -2.752 -7.542) 9.336 11.361 ( 5.540 3.198 -8.621) 10.735 11.757 ( -4.580 -2.644 -25.538) 26.079 13.509 ( -1.993 -1.151 28.218) 28.311 13.847 ( -1.064 -0.614 5.273) 5.414 14.183 ( 0.409 0.236 -12.163) 12.172 14.202 ( -7.004 -4.044 -0.987) 8.147 14.353 ( 7.940 4.584 -0.190) 9.171 14.648 ( 1.083 0.626 12.046) 12.111 14.803 ( 3.610 2.084 -16.362) 16.885 14.976 ( 1.004 0.580 -5.027) 5.159 15.334 ( 6.737 3.890 12.140) 14.418 15.586 ( 5.285 3.051 -1.142) 6.208 18.301 ( 0.833 0.481 3.803) 3.922 18.588 ( -0.070 -0.041 -8.635) 8.635 25.329 ( -5.673 -3.275 2.660) 7.070 25.427 ( -7.120 -4.111 -1.583) 8.373 26.836 ( 0.148 0.085 0.219) 0.278 26.849 ( 0.176 0.102 -0.337) 0.394 26.905 ( -0.079 -0.046 0.418) 0.428 26.921 ( -0.047 -0.027 -0.300) 0.305 27.174 ( 5.973 3.449 -0.097) 6.898 27.200 ( 6.640 3.833 -1.123) 7.749 27.765 ( -8.288 -4.785 2.582) 9.912 27.878 ( -6.913 -3.991 -2.423) 8.342 29.630 ( 21.004 12.126 7.335) 25.338 30.091 ( 9.753 5.631 -15.469) 19.134 30.935 ( -3.164 -1.826 12.338) 12.867 31.230 ( -14.399 -8.313 -3.356) 16.961 ======================= Grid point 113 (19/42) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 4.092 2.363 16.066) 16.746 2.146 ( -4.011 -2.316 26.991) 27.386 2.488 ( -0.434 -0.251 -15.569) 15.577 2.844 ( 10.977 6.337 -2.308) 12.883 3.126 ( 7.620 4.399 4.660) 9.957 3.287 ( 18.780 10.843 5.547) 22.384 3.445 ( 1.415 0.817 2.647) 3.111 3.534 ( -2.768 -1.598 13.720) 14.088 3.640 ( 17.330 10.006 -9.581) 22.186 3.969 ( 2.376 1.372 -15.749) 15.986 4.010 ( 1.480 0.854 2.120) 2.723 4.125 ( 0.864 0.499 -2.037) 2.268 4.126 ( -1.445 -0.834 -7.446) 7.631 4.139 ( -1.542 -0.890 -10.143) 10.298 4.240 ( -3.087 -1.782 2.121) 4.148 4.272 ( -6.026 -3.479 -0.259) 6.963 4.519 ( -0.103 -0.060 0.521) 0.534 4.550 ( -0.398 -0.230 -0.956) 1.061 4.684 ( 8.206 4.738 6.234) 11.343 4.694 ( -0.351 -0.203 10.891) 10.898 5.004 ( 6.850 3.955 6.652) 10.335 5.042 ( -7.377 -4.259 2.062) 8.764 5.112 ( -1.429 -0.825 -3.777) 4.122 5.199 ( 7.108 4.104 -18.246) 20.007 5.286 ( -0.751 -0.433 -4.886) 4.963 5.393 ( 2.665 1.538 -6.685) 7.360 5.570 ( 4.816 2.781 9.553) 11.054 5.855 ( -1.219 -0.704 -4.598) 4.809 6.220 ( 10.768 6.217 4.014) 13.066 6.412 ( 9.049 5.225 -4.473) 11.366 6.634 ( 7.967 4.600 5.753) 10.850 6.707 ( 6.957 4.016 9.509) 12.448 6.939 ( 33.780 19.503 -0.545) 39.010 7.092 ( 26.477 15.286 -2.476) 30.673 7.318 ( 19.014 10.978 0.184) 21.956 7.320 ( 19.325 11.157 0.073) 22.314 7.514 ( 3.383 1.953 2.751) 4.778 7.656 ( -19.104 -11.030 -2.712) 22.225 8.325 ( -5.370 -3.100 1.212) 6.318 8.385 ( -7.377 -4.259 -1.535) 8.656 8.548 ( -16.412 -9.476 -4.966) 19.591 8.746 ( -21.151 -12.211 -13.693) 27.999 8.943 ( -4.770 -2.754 10.039) 11.451 9.522 ( -3.882 -2.241 -19.518) 20.026 9.560 ( -16.087 -9.288 13.869) 23.182 10.082 ( -11.407 -6.586 -11.607) 17.556 10.228 ( -3.584 -2.069 17.741) 18.217 10.489 ( -2.396 -1.383 18.363) 18.570 10.604 ( 2.492 1.439 15.024) 15.297 10.711 ( -3.579 -2.066 -7.526) 8.586 11.474 ( 3.664 2.116 -10.205) 11.048 11.684 ( -1.989 -1.148 -23.463) 23.575 13.513 ( 2.027 1.170 22.438) 22.560 13.838 ( 0.085 0.049 5.903) 5.904 14.001 ( -8.621 -4.977 0.298) 9.959 14.201 ( 0.855 0.494 -12.664) 12.702 14.545 ( 7.116 4.109 -0.378) 8.226 14.670 ( 0.755 0.436 11.663) 11.696 14.892 ( 3.051 1.762 -16.834) 17.199 14.982 ( -0.246 -0.142 -4.708) 4.716 15.456 ( 3.600 2.078 10.638) 11.421 15.649 ( 0.549 0.317 -0.779) 1.004 18.340 ( 1.926 1.112 3.539) 4.179 18.577 ( -0.745 -0.430 -6.616) 6.671 25.209 ( -3.629 -2.095 2.930) 5.113 25.335 ( -1.935 -1.117 -2.495) 3.350 26.846 ( 0.579 0.334 0.220) 0.704 26.859 ( 0.600 0.346 -0.390) 0.795 26.897 ( -0.541 -0.313 0.450) 0.771 26.912 ( -0.601 -0.347 -0.280) 0.748 27.300 ( 4.433 2.560 0.970) 5.210 27.355 ( 6.293 3.634 -1.183) 7.363 27.594 ( -5.706 -3.294 2.315) 6.984 27.718 ( -6.543 -3.778 -3.183) 8.199 29.980 ( 8.254 4.765 5.958) 11.240 30.273 ( 6.876 3.970 -6.688) 10.381 30.902 ( -2.378 -1.373 1.400) 3.083 30.947 ( -7.169 -4.139 0.608) 8.300 ======================= Grid point 114 (20/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 0.000 0.000 14.709) 14.709 2.091 ( 0.000 0.000 34.694) 34.694 2.480 ( 0.000 0.000 -14.265) 14.265 2.962 ( 0.000 0.000 -10.197) 10.197 3.300 ( 0.000 0.000 6.558) 6.558 3.376 ( -0.000 -0.000 13.994) 13.994 3.526 ( 0.000 0.000 12.933) 12.933 3.555 ( 0.000 0.000 5.714) 5.714 3.898 ( -0.000 -0.000 -8.958) 8.958 4.042 ( 0.000 0.000 -15.253) 15.253 4.042 ( -0.000 -0.000 1.688) 1.688 4.056 ( 0.000 0.000 -11.255) 11.255 4.119 ( 0.000 0.000 -11.545) 11.545 4.127 ( 0.000 0.000 0.036) 0.036 4.142 ( -0.000 -0.000 -3.909) 3.909 4.152 ( 0.000 0.000 -0.403) 0.403 4.511 ( 0.000 0.000 0.188) 0.188 4.535 ( 0.000 0.000 -0.810) 0.810 4.737 ( 0.000 0.000 11.549) 11.549 4.784 ( 0.000 0.000 5.221) 5.221 4.899 ( 0.000 0.000 8.278) 8.278 5.059 ( 0.000 0.000 -0.988) 0.988 5.101 ( 0.000 0.000 -5.019) 5.019 5.280 ( 0.000 0.000 -7.427) 7.427 5.295 ( 0.000 0.000 -18.341) 18.341 5.416 ( 0.000 0.000 -8.599) 8.599 5.638 ( 0.000 0.000 13.502) 13.502 5.880 ( 0.000 0.000 0.232) 0.232 6.356 ( 0.000 0.000 3.595) 3.595 6.527 ( 0.000 0.000 -4.006) 4.006 6.708 ( 0.000 0.000 5.100) 5.100 6.779 ( 0.000 0.000 7.398) 7.398 7.341 ( 0.000 0.000 2.962) 2.962 7.434 ( 0.000 0.000 -0.667) 0.667 7.589 ( 0.000 0.000 0.374) 0.374 7.598 ( 0.000 0.000 -0.084) 0.084 7.617 ( -0.000 -0.000 0.480) 0.480 7.646 ( 0.000 0.000 -1.826) 1.826 8.217 ( 0.000 0.000 0.649) 0.649 8.235 ( 0.000 0.000 -9.004) 9.004 8.252 ( 0.000 0.000 -0.965) 0.965 8.338 ( 0.000 0.000 -11.154) 11.154 8.888 ( 0.000 0.000 10.135) 10.135 9.366 ( 0.000 0.000 15.318) 15.318 9.474 ( 0.000 0.000 -19.678) 19.678 9.931 ( 0.000 0.000 -12.576) 12.576 10.182 ( 0.000 0.000 17.756) 17.756 10.464 ( 0.000 0.000 17.755) 17.755 10.637 ( 0.000 0.000 15.041) 15.041 10.666 ( 0.000 0.000 -7.540) 7.540 11.520 ( 0.000 0.000 -11.020) 11.020 11.660 ( 0.000 0.000 -22.285) 22.285 13.558 ( 0.000 0.000 19.006) 19.006 13.841 ( 0.000 0.000 6.163) 6.163 13.873 ( 0.000 0.000 2.875) 2.875 14.213 ( 0.000 0.000 -12.714) 12.714 14.639 ( 0.000 0.000 -0.996) 0.996 14.680 ( 0.000 0.000 11.196) 11.196 14.928 ( 0.000 0.000 -16.377) 16.377 14.977 ( 0.000 0.000 -4.421) 4.421 15.502 ( 0.000 0.000 9.252) 9.252 15.646 ( 0.000 0.000 -0.121) 0.121 18.367 ( 0.000 0.000 2.960) 2.960 18.565 ( 0.000 0.000 -5.463) 5.463 25.167 ( 0.000 0.000 3.290) 3.290 25.313 ( 0.000 0.000 -3.039) 3.039 26.856 ( 0.000 0.000 0.196) 0.196 26.869 ( 0.000 0.000 -0.441) 0.441 26.887 ( 0.000 0.000 0.463) 0.463 26.901 ( 0.000 0.000 -0.218) 0.218 27.364 ( 0.000 0.000 3.051) 3.051 27.456 ( -0.000 -0.000 -0.272) 0.272 27.523 ( 0.000 0.000 0.219) 0.219 27.605 ( 0.000 0.000 -4.078) 4.078 30.062 ( 0.000 0.000 6.285) 6.285 30.382 ( 0.000 0.000 -7.765) 7.765 30.795 ( 0.000 0.000 4.169) 4.169 30.927 ( 0.000 0.000 -1.367) 1.367 ======================= Grid point 121 (21/42) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 5.366 9.293 23.583) 25.910 1.740 ( 18.064 31.287 16.194) 39.591 1.799 ( 12.012 20.805 37.014) 44.126 2.017 ( 13.594 23.545 16.912) 32.018 2.507 ( 13.966 24.189 -15.982) 32.181 2.575 ( -0.001 -0.001 -27.744) 27.744 2.837 ( 21.550 37.325 6.225) 43.546 2.940 ( 13.880 24.042 -24.094) 36.758 3.036 ( 14.566 25.229 -13.887) 32.273 3.507 ( 1.066 1.846 0.114) 2.135 3.821 ( 3.779 6.546 15.446) 17.196 3.858 ( 2.847 4.931 5.302) 7.780 3.924 ( 0.115 0.199 -4.490) 4.496 4.015 ( 4.580 7.932 2.606) 9.523 4.069 ( 3.458 5.990 10.323) 12.425 4.106 ( 1.913 3.313 4.696) 6.057 4.288 ( 0.482 0.836 -0.962) 1.362 4.342 ( 0.741 1.284 -4.145) 4.402 4.386 ( 2.657 4.603 8.387) 9.929 4.410 ( 0.792 1.372 -2.665) 3.100 4.629 ( 5.686 9.848 0.960) 11.412 4.779 ( 6.809 11.793 -5.595) 14.722 4.839 ( 4.719 8.174 -16.484) 18.995 5.199 ( 2.825 4.893 -25.565) 26.182 5.486 ( -0.572 -0.990 3.266) 3.460 5.517 ( 0.075 0.130 0.681) 0.698 5.571 ( -0.375 -0.649 -1.137) 1.362 5.583 ( -0.727 -1.259 -0.644) 1.590 5.632 ( 0.176 0.305 5.267) 5.278 5.636 ( -0.055 -0.095 2.637) 2.639 5.908 ( 2.269 3.930 -6.288) 7.754 5.941 ( 3.765 6.521 -10.713) 13.094 6.179 ( 10.184 17.640 0.114) 20.369 6.180 ( 10.027 17.368 0.782) 20.070 6.282 ( 2.359 4.085 16.159) 16.833 6.683 ( 1.442 2.498 -9.615) 10.038 7.718 ( -9.002 -15.593 39.709) 43.601 8.364 ( 0.607 1.051 3.811) 4.000 8.561 ( 0.655 1.134 -2.808) 3.098 8.686 ( 5.589 9.680 11.189) 15.816 8.982 ( -13.505 -23.392 -18.059) 32.491 9.328 ( -1.283 -2.223 -18.754) 18.929 9.484 ( -0.102 -0.176 -11.511) 11.513 9.724 ( -2.193 -3.798 -12.100) 12.870 10.045 ( 6.022 10.431 9.920) 15.604 10.426 ( -1.083 -1.875 13.855) 14.023 10.466 ( -0.931 -1.612 17.372) 17.471 10.896 ( -4.383 -7.591 -2.855) 9.219 11.001 ( -0.900 -1.559 -8.728) 8.912 11.106 ( 5.464 9.465 -29.717) 31.663 11.398 ( -11.064 -19.164 9.338) 24.018 11.996 ( -20.712 -35.875 -10.284) 42.682 13.627 ( -6.080 -10.531 30.739) 33.057 13.969 ( -0.228 -0.395 4.138) 4.163 14.147 ( -2.451 -4.244 14.521) 15.326 14.203 ( -0.171 -0.295 -6.209) 6.218 14.302 ( 3.950 6.842 -11.931) 14.309 14.725 ( -2.205 -3.819 -7.747) 8.914 14.814 ( 2.656 4.601 -1.500) 5.520 14.898 ( 3.275 5.673 1.859) 6.809 15.034 ( 3.550 6.149 11.996) 13.940 15.269 ( 6.381 11.053 2.682) 13.042 18.340 ( -2.289 -3.964 2.411) 5.173 18.580 ( 0.095 0.164 -9.383) 9.385 25.507 ( -4.600 -7.967 10.283) 13.798 25.833 ( -11.819 -20.471 -4.873) 24.135 26.850 ( -0.063 -0.109 0.149) 0.195 26.860 ( -0.114 -0.198 -0.352) 0.420 26.889 ( 0.553 0.958 0.366) 1.165 26.899 ( 0.505 0.875 -0.150) 1.022 26.998 ( 3.203 5.548 0.072) 6.407 27.021 ( 3.459 5.991 -0.935) 6.981 27.989 ( -2.556 -4.427 2.239) 5.580 28.103 ( -5.149 -8.919 -2.589) 10.619 28.794 ( 19.385 33.575 8.487) 39.687 29.583 ( 15.314 26.524 -38.961) 49.558 31.180 ( -8.669 -15.014 30.320) 34.927 31.701 ( -9.157 -15.860 -4.223) 18.795 ======================= Grid point 122 (22/42) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 4.865 8.823 17.790) 20.445 2.172 ( 5.888 14.175 17.100) 22.979 2.295 ( 15.803 13.277 17.577) 27.111 2.450 ( 7.469 10.211 -3.039) 13.011 2.645 ( 10.179 13.930 -5.304) 18.050 3.025 ( 13.788 20.474 -14.308) 28.531 3.063 ( -0.463 12.483 -13.188) 18.165 3.241 ( 10.072 1.458 -13.976) 17.289 3.594 ( 1.173 0.769 7.581) 7.709 3.839 ( 20.975 21.887 -0.728) 30.323 3.915 ( 0.283 1.042 -6.560) 6.649 3.956 ( 3.724 8.018 6.732) 11.111 4.104 ( 3.601 5.487 2.568) 7.047 4.128 ( 3.690 2.731 -3.491) 5.767 4.221 ( 8.600 14.710 11.134) 20.354 4.292 ( -1.458 4.154 0.061) 4.403 4.345 ( 10.608 8.053 4.213) 13.968 4.408 ( 4.567 1.117 -1.115) 4.832 4.437 ( 2.925 2.816 0.002) 4.060 4.541 ( 8.063 8.759 12.298) 17.116 4.806 ( 2.266 9.315 3.865) 10.337 4.981 ( 3.170 4.950 -15.055) 16.162 5.043 ( 7.014 12.116 -7.481) 15.873 5.236 ( 0.182 -2.879 -8.899) 9.354 5.436 ( -8.094 5.817 0.070) 9.968 5.466 ( -8.594 4.803 -1.504) 9.960 5.575 ( -2.515 5.159 2.988) 6.471 5.700 ( 12.758 0.371 3.931) 13.355 5.748 ( 16.218 2.924 -1.692) 16.566 5.767 ( 18.856 1.137 -1.026) 18.918 5.986 ( 4.760 0.399 -8.977) 10.169 6.079 ( 5.272 4.777 -15.073) 16.668 6.439 ( 7.299 9.628 15.598) 19.730 6.593 ( 13.053 13.315 3.936) 19.057 6.635 ( 16.629 21.126 -0.276) 26.887 6.763 ( 5.602 8.958 -1.655) 10.694 7.494 ( -3.380 -4.120 24.288) 24.866 8.289 ( -8.465 -17.144 -7.187) 20.426 8.536 ( -9.453 -3.470 -2.786) 10.448 8.568 ( -2.513 -0.259 -1.992) 3.217 8.816 ( 1.553 -1.395 7.091) 7.391 9.169 ( -7.187 -10.481 -12.540) 17.854 9.369 ( -13.712 2.484 -4.183) 14.550 9.651 ( -0.559 -6.933 -16.535) 17.939 10.138 ( -1.671 -3.516 10.939) 11.611 10.359 ( -3.559 -4.515 12.856) 14.083 10.447 ( 0.730 -3.364 13.879) 14.300 10.628 ( -8.113 -18.196 12.684) 23.618 10.809 ( -23.336 -2.368 -9.792) 25.418 10.992 ( -14.574 1.627 -9.347) 17.390 11.263 ( 6.334 0.815 -8.989) 11.027 11.554 ( 7.770 -25.947 -17.444) 32.217 13.484 ( -1.380 -6.007 27.997) 28.668 13.911 ( -5.167 0.452 3.659) 6.348 14.134 ( 2.117 -5.695 4.640) 7.645 14.242 ( 4.261 3.498 -0.655) 5.551 14.405 ( -5.160 12.248 -13.101) 18.662 14.702 ( 5.678 -2.761 -12.956) 14.413 14.810 ( -7.670 9.239 3.660) 12.553 14.977 ( 0.736 1.497 -2.980) 3.415 15.222 ( 9.490 3.411 13.206) 16.616 15.483 ( 8.021 3.595 0.158) 8.792 18.295 ( -0.095 -0.478 3.598) 3.631 18.585 ( 0.142 -0.052 -9.186) 9.187 25.379 ( -3.839 -3.957 3.194) 6.371 25.490 ( -8.191 -10.806 -1.682) 13.664 26.851 ( -0.371 1.299 0.074) 1.353 26.858 ( -0.274 0.829 -0.284) 0.918 26.914 ( 0.533 1.433 0.420) 1.586 26.924 ( 0.766 1.089 -0.044) 1.332 27.123 ( 4.350 5.077 0.093) 6.686 27.155 ( 4.358 6.239 -1.298) 7.721 27.852 ( -6.927 -5.660 1.534) 9.076 27.919 ( -4.793 -7.919 -1.397) 9.361 29.430 ( 19.105 21.218 7.949) 29.638 29.988 ( 9.915 10.456 -21.248) 25.673 30.960 ( -4.288 -6.156 17.756) 19.276 31.352 ( -11.728 -13.953 -4.245) 18.715 ======================= Grid point 123 (23/42) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 2.596 6.667 14.205) 15.905 2.221 ( -3.919 0.383 22.079) 22.428 2.456 ( 0.779 -2.903 -13.984) 14.304 2.760 ( 13.229 15.512 10.121) 22.762 3.028 ( 6.256 9.870 -0.968) 11.725 3.232 ( 9.195 19.195 0.501) 21.289 3.380 ( 6.702 1.546 -3.502) 7.718 3.521 ( 12.671 18.130 -8.842) 23.821 3.570 ( -2.304 -1.275 11.604) 11.899 3.927 ( 1.429 -0.492 -10.847) 10.952 4.061 ( 0.220 5.631 0.095) 5.636 4.111 ( 0.297 -3.591 -6.636) 7.551 4.132 ( 1.777 5.461 -3.512) 6.731 4.202 ( -2.181 7.579 1.043) 7.956 4.293 ( -1.588 3.874 0.381) 4.204 4.378 ( -4.623 0.527 -2.553) 5.308 4.462 ( 3.893 -1.301 2.165) 4.641 4.540 ( 4.200 3.665 -0.339) 5.585 4.602 ( 5.191 5.912 5.502) 9.601 4.823 ( 5.138 7.219 8.079) 11.991 4.889 ( -0.067 9.933 6.304) 11.764 5.071 ( 2.937 2.602 -12.238) 12.852 5.179 ( -5.009 -2.083 1.451) 5.616 5.244 ( 1.530 12.872 -8.186) 15.331 5.387 ( -7.466 9.199 -3.574) 12.375 5.421 ( -2.297 10.473 -3.883) 11.404 5.551 ( -1.051 2.703 7.407) 7.954 5.869 ( -2.401 -3.030 -7.357) 8.311 5.997 ( 17.126 0.590 4.884) 17.818 6.198 ( 14.770 -1.734 -3.856) 15.364 6.383 ( 39.254 9.540 -1.746) 40.434 6.443 ( 28.584 9.386 -7.185) 30.932 6.662 ( 6.720 6.828 12.762) 15.958 6.757 ( 7.716 0.241 8.476) 11.465 7.158 ( 16.557 19.554 -0.848) 25.636 7.199 ( 16.078 20.607 -2.893) 26.297 7.494 ( 2.259 3.327 7.338) 8.368 7.792 ( -15.894 -22.827 -4.908) 28.246 8.452 ( -7.489 3.006 2.418) 8.424 8.480 ( -6.662 -2.642 -1.674) 7.359 8.706 ( -8.276 -6.069 0.404) 10.271 8.867 ( -11.711 -17.850 -12.697) 24.839 9.121 ( -14.501 3.020 3.472) 15.214 9.558 ( -2.918 -4.366 -14.159) 15.101 9.836 ( -20.330 -6.984 6.695) 22.514 10.196 ( -8.595 -6.973 -1.019) 11.114 10.310 ( -6.001 -4.780 11.102) 13.495 10.421 ( -0.223 -11.152 16.225) 19.689 10.586 ( -1.086 3.455 11.538) 12.093 10.826 ( -8.808 1.724 -8.642) 12.460 11.380 ( 6.667 -1.329 -9.312) 11.530 11.511 ( 9.654 -17.660 -20.171) 28.495 13.444 ( 2.571 -3.797 22.811) 23.267 13.828 ( -2.031 -4.374 3.295) 5.840 14.076 ( -3.402 -1.812 1.762) 4.238 14.285 ( -4.190 2.708 -6.583) 8.260 14.485 ( 2.794 9.309 -3.890) 10.469 14.782 ( -5.251 9.434 7.031) 12.885 14.825 ( 6.570 0.852 -16.538) 17.816 14.981 ( -0.145 -0.733 -3.159) 3.247 15.396 ( 6.271 2.773 11.386) 13.291 15.605 ( 3.857 -0.396 -0.229) 3.884 18.318 ( 1.773 1.317 3.755) 4.356 18.578 ( -0.371 -1.006 -7.379) 7.457 25.258 ( -4.831 -3.389 2.000) 6.231 25.338 ( -1.511 -4.257 -1.459) 4.747 26.864 ( -0.470 2.536 0.013) 2.579 26.869 ( -0.121 1.897 -0.266) 1.919 26.931 ( -1.029 2.622 0.548) 2.869 26.942 ( -0.709 2.248 0.021) 2.357 27.245 ( 4.435 3.007 0.608) 5.392 27.296 ( 4.889 5.025 -1.520) 7.174 27.667 ( -6.836 -4.631 2.030) 8.503 27.766 ( -4.542 -6.441 -2.326) 8.218 29.879 ( 11.902 11.487 5.853) 17.547 30.191 ( 6.299 3.939 -8.342) 11.171 30.882 ( 0.250 -3.336 5.266) 6.239 31.028 ( -9.708 -10.998 -1.705) 14.768 ======================= Grid point 124 (24/42) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -0.058 3.404 12.798) 13.244 2.161 ( -3.821 3.383 35.086) 35.456 2.427 ( 1.883 -5.612 -13.366) 14.618 3.021 ( -0.286 10.026 -6.087) 11.733 3.213 ( 9.155 4.885 7.551) 12.833 3.402 ( -2.974 -3.029 7.805) 8.885 3.512 ( 1.556 0.202 11.971) 12.074 3.621 ( 3.999 15.273 4.905) 16.532 3.851 ( 7.335 6.103 -8.888) 13.040 3.967 ( 3.860 0.052 -9.775) 10.509 4.072 ( -0.778 -1.077 -5.297) 5.461 4.109 ( -0.576 3.590 -8.039) 8.823 4.123 ( -4.729 4.155 -4.581) 7.785 4.223 ( -3.964 6.471 -2.547) 8.004 4.244 ( -7.206 1.074 -3.097) 7.917 4.285 ( -6.840 5.498 -2.707) 9.184 4.505 ( 1.672 -0.273 1.881) 2.532 4.558 ( -1.609 1.318 -1.084) 2.346 4.698 ( 2.113 1.401 6.818) 7.274 4.903 ( -3.084 13.251 5.504) 14.676 4.986 ( 1.895 -1.517 0.220) 2.437 5.031 ( -7.777 2.136 5.153) 9.571 5.130 ( -0.596 2.699 -10.458) 10.817 5.337 ( -3.011 6.752 -7.520) 10.546 5.378 ( -5.225 10.978 -10.126) 15.823 5.461 ( -3.473 6.054 -6.752) 9.711 5.632 ( 2.009 3.501 11.097) 11.808 5.836 ( 2.883 -1.087 0.334) 3.099 6.267 ( 10.951 -0.620 3.669) 11.566 6.435 ( 11.582 -1.007 -3.734) 12.210 6.681 ( -0.314 -2.204 4.166) 4.724 6.732 ( 1.486 -3.707 6.891) 7.965 7.196 ( 34.379 6.700 -0.926) 35.038 7.215 ( 28.575 1.513 -0.185) 28.616 7.370 ( 0.508 -9.373 3.719) 10.097 7.489 ( 4.634 2.277 -1.103) 5.280 7.593 ( 4.548 3.506 -0.186) 5.746 7.606 ( 0.439 0.520 0.161) 0.699 8.239 ( -7.021 -6.066 -4.912) 10.499 8.335 ( -8.565 -1.118 -2.978) 9.137 8.427 ( -13.647 -9.271 -5.442) 17.373 8.480 ( -13.606 2.543 -2.511) 14.068 8.984 ( -6.719 6.450 7.571) 12.002 9.460 ( -6.614 1.574 8.243) 10.685 9.542 ( -7.223 1.729 -12.931) 14.912 9.994 ( -6.723 -0.748 -11.430) 13.282 10.202 ( -2.560 -1.284 16.222) 16.473 10.363 ( 4.666 -10.194 17.190) 20.523 10.625 ( 1.157 0.983 13.285) 13.372 10.719 ( -4.722 2.133 -8.294) 9.779 11.458 ( 4.630 -3.637 -10.221) 11.796 11.505 ( 8.008 -14.416 -19.147) 25.270 13.486 ( 4.905 -2.987 18.046) 18.937 13.740 ( 0.218 -8.307 4.846) 9.620 14.010 ( -5.059 5.087 2.797) 7.700 14.241 ( -1.400 -0.099 -8.176) 8.296 14.591 ( 0.405 4.306 -0.476) 4.351 14.817 ( -3.207 9.793 4.894) 11.408 14.900 ( 1.691 -1.004 -14.144) 14.280 14.980 ( 0.689 -0.052 -4.511) 4.564 15.499 ( 2.134 2.518 8.998) 9.585 15.625 ( 0.769 -2.304 0.776) 2.550 18.363 ( 1.114 1.244 2.825) 3.282 18.557 ( -0.133 -1.495 -5.451) 5.654 25.177 ( -1.664 -0.968 2.679) 3.299 25.296 ( 0.339 -2.436 -2.485) 3.496 26.881 ( -0.934 2.874 -0.043) 3.022 26.887 ( -0.559 2.267 -0.392) 2.368 26.933 ( -2.234 3.710 0.709) 4.388 26.945 ( -2.116 3.451 0.101) 4.049 27.332 ( 3.100 0.224 2.257) 3.842 27.420 ( 4.151 1.836 -1.217) 4.700 27.541 ( -2.889 -1.574 0.921) 3.416 27.631 ( -3.963 -3.832 -3.211) 6.379 30.070 ( 1.550 4.289 5.571) 7.199 30.339 ( 5.727 2.272 -5.907) 8.535 30.791 ( -3.968 -7.524 2.456) 8.853 30.883 ( 2.125 -3.820 -0.944) 4.472 ======================= Grid point 132 (25/42) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 4.070 7.050 11.363) 13.978 2.256 ( -1.103 -1.910 16.170) 16.320 2.442 ( -1.507 -2.611 -5.852) 6.583 2.696 ( 12.095 20.949 13.625) 27.763 3.093 ( 9.446 16.362 0.798) 18.909 3.224 ( 2.795 4.841 -7.980) 9.743 3.316 ( 7.321 12.680 -3.824) 15.133 3.511 ( 11.540 19.989 -9.446) 24.939 3.583 ( -0.725 -1.257 11.001) 11.096 3.916 ( 0.001 0.002 -8.487) 8.487 4.069 ( 2.609 4.519 -3.499) 6.283 4.081 ( -1.662 -2.878 -5.242) 6.206 4.183 ( 6.353 11.004 7.134) 14.572 4.230 ( 2.636 4.566 0.068) 5.273 4.401 ( -0.314 -0.544 -4.590) 4.632 4.403 ( 1.787 3.096 -1.024) 3.718 4.437 ( 1.618 2.802 -0.291) 3.249 4.469 ( 2.681 4.644 -1.470) 5.561 4.583 ( 6.028 10.441 7.012) 13.947 4.772 ( 5.071 8.783 9.297) 13.758 5.030 ( 2.127 3.684 -7.783) 8.870 5.090 ( 7.844 13.586 0.207) 15.689 5.147 ( -1.891 -3.275 -2.937) 4.788 5.318 ( 7.266 12.585 -6.232) 15.812 5.636 ( 1.483 2.568 7.685) 8.237 5.667 ( 5.924 10.260 1.546) 11.948 5.733 ( 2.421 4.193 4.245) 6.439 5.753 ( 6.120 10.601 -1.291) 12.308 5.828 ( 10.449 18.098 -0.483) 20.903 5.835 ( 3.146 5.448 -5.783) 8.546 5.988 ( 0.487 0.844 -7.710) 7.771 6.131 ( 3.589 6.217 -11.925) 13.919 6.643 ( 4.773 8.266 12.467) 15.702 6.724 ( 1.876 3.250 9.845) 10.536 7.116 ( 13.824 23.944 -1.117) 27.670 7.155 ( 12.877 22.304 -4.964) 26.228 7.492 ( 2.078 3.598 9.144) 10.044 7.807 ( -14.162 -24.529 -4.349) 28.656 8.522 ( -3.918 -6.786 -1.819) 8.044 8.573 ( 1.783 3.088 2.371) 4.282 8.724 ( -3.823 -6.622 5.896) 9.656 8.870 ( -10.428 -18.063 -11.803) 23.965 9.377 ( -2.359 -4.087 -4.966) 6.850 9.494 ( -3.187 -5.520 -13.599) 15.018 10.057 ( -2.806 -4.861 17.961) 18.817 10.136 ( -9.171 -15.885 5.877) 19.261 10.343 ( -3.722 -6.446 0.423) 7.455 10.344 ( -4.418 -7.651 17.581) 19.676 10.757 ( -2.596 -4.496 2.726) 5.864 10.971 ( -3.268 -5.661 -18.780) 19.885 11.173 ( -3.683 -6.380 -6.565) 9.867 11.284 ( 0.901 1.560 -10.429) 10.583 13.396 ( -1.461 -2.531 22.195) 22.386 13.821 ( -4.275 -7.404 0.958) 8.603 14.106 ( 0.558 0.967 5.526) 5.637 14.301 ( 0.260 0.451 0.792) 0.948 14.649 ( 1.818 3.149 -14.713) 15.155 14.673 ( 5.122 8.872 -14.120) 17.445 14.931 ( 1.237 2.142 1.465) 2.875 14.972 ( -0.846 -1.465 -0.946) 1.938 15.325 ( 3.892 6.740 13.194) 15.319 15.556 ( 1.898 3.287 0.848) 3.889 18.308 ( 1.001 1.735 3.806) 4.301 18.575 ( -0.579 -1.002 -7.650) 7.737 25.304 ( -3.886 -6.731 0.336) 7.779 25.308 ( -1.866 -3.232 0.212) 3.738 26.884 ( 0.985 1.707 -0.197) 1.980 26.888 ( 1.256 2.175 -0.356) 2.537 26.955 ( 1.361 2.357 0.718) 2.815 26.960 ( 1.320 2.286 0.483) 2.683 27.219 ( 2.350 4.071 0.827) 4.773 27.283 ( 3.403 5.895 -1.921) 7.073 27.720 ( -4.340 -7.516 0.722) 8.709 27.759 ( -3.874 -6.710 -0.965) 7.807 29.825 ( 9.689 16.781 5.755) 20.214 30.151 ( 3.316 5.744 -9.554) 11.630 30.858 ( -2.150 -3.723 7.281) 8.455 31.059 ( -8.141 -14.101 -2.601) 16.488 ======================= Grid point 133 (26/42) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 0.448 6.079 7.704) 9.824 2.212 ( 0.009 -1.407 23.909) 23.951 2.364 ( -2.463 -5.277 3.656) 6.877 3.082 ( 9.593 14.116 8.120) 18.901 3.204 ( -2.889 7.574 -3.383) 8.784 3.362 ( 6.173 0.204 0.145) 6.179 3.499 ( -0.762 -0.969 10.911) 10.980 3.682 ( 6.110 13.694 3.650) 15.433 3.805 ( 4.786 6.281 -7.867) 11.147 3.928 ( 1.243 0.968 -8.104) 8.256 4.052 ( 1.293 0.243 -6.607) 6.737 4.141 ( 1.774 4.689 -6.307) 8.057 4.256 ( -2.744 2.577 -2.930) 4.770 4.343 ( -2.601 2.653 -2.718) 4.604 4.347 ( -3.330 1.728 -0.280) 3.762 4.435 ( 4.160 0.893 3.153) 5.296 4.468 ( -3.857 8.128 -1.812) 9.177 4.581 ( 2.644 1.538 -2.449) 3.919 4.695 ( 0.677 1.728 3.844) 4.269 4.861 ( 4.241 -1.820 1.484) 4.848 5.088 ( -0.884 6.660 -8.223) 10.619 5.132 ( 0.678 2.488 -6.648) 7.130 5.305 ( -5.223 15.877 3.516) 17.080 5.508 ( -0.803 12.334 -5.388) 13.483 5.624 ( -6.907 6.343 2.874) 9.808 5.721 ( -10.722 6.048 -2.723) 12.607 5.796 ( -7.197 25.901 0.666) 26.891 5.870 ( -6.635 18.111 1.319) 19.333 5.961 ( 16.678 -2.087 4.216) 17.329 6.129 ( 16.559 -3.467 -4.473) 17.500 6.525 ( 41.503 4.620 -0.914) 41.769 6.570 ( 30.741 3.688 -3.654) 31.177 6.697 ( -1.337 -5.754 7.537) 9.576 6.723 ( 0.923 -5.160 4.551) 6.942 7.347 ( -6.674 -11.555 4.648) 14.130 7.461 ( 3.837 5.637 -1.962) 7.096 7.551 ( 5.163 6.156 1.118) 8.112 7.602 ( 0.711 0.845 0.381) 1.168 8.299 ( -6.971 -8.239 -5.723) 12.216 8.411 ( -11.964 -18.616 -9.684) 24.155 8.579 ( -6.570 1.051 5.972) 8.941 8.662 ( -2.470 2.119 3.022) 4.442 9.235 ( -10.897 8.161 -1.062) 13.655 9.489 ( 4.193 -1.445 -9.720) 10.684 9.768 ( -14.970 -0.926 5.625) 16.019 10.060 ( 4.492 -8.482 11.313) 14.836 10.163 ( -5.070 -4.613 1.277) 6.973 10.242 ( -2.211 -7.338 8.121) 11.166 10.676 ( -4.816 4.747 8.885) 11.166 10.846 ( -6.140 -0.321 -12.056) 13.533 11.152 ( 9.821 -15.372 -10.353) 20.975 11.326 ( 4.368 -3.519 -9.043) 10.641 13.385 ( 2.578 -1.524 17.174) 17.433 13.672 ( -2.683 -8.638 3.308) 9.631 14.117 ( -1.750 3.155 2.380) 4.322 14.237 ( -2.321 -5.719 -0.690) 6.210 14.711 ( -2.326 10.997 -9.346) 14.618 14.853 ( 4.735 1.680 -13.763) 14.652 14.939 ( 0.671 -0.725 -0.315) 1.037 14.961 ( -1.548 4.682 0.446) 4.951 15.464 ( 4.830 3.864 10.027) 11.782 15.597 ( 0.510 -0.213 2.668) 2.725 18.357 ( 1.640 2.415 2.594) 3.905 18.545 ( -0.809 -2.236 -5.422) 5.920 25.202 ( -2.534 -1.838 1.309) 3.393 25.261 ( 0.014 -3.164 -1.217) 3.390 26.922 ( 0.230 3.079 -0.333) 3.105 26.930 ( -0.091 3.538 -0.741) 3.616 27.001 ( -0.008 3.845 1.247) 4.042 27.007 ( 0.125 3.768 1.071) 3.920 27.283 ( 2.141 0.544 1.821) 2.863 27.382 ( 2.315 2.429 -2.400) 4.125 27.576 ( -3.668 -3.838 0.965) 5.396 27.647 ( -2.625 -4.271 -2.151) 5.455 30.094 ( 4.148 9.711 3.862) 11.244 30.254 ( 5.166 2.320 -2.820) 6.327 30.787 ( -5.726 -9.809 0.119) 11.358 30.809 ( -0.431 -6.016 -0.235) 6.036 ======================= Grid point 134 (27/42) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( -3.050 5.282 7.747) 9.860 2.236 ( -1.524 2.639 44.192) 44.297 2.281 ( 4.303 -7.453 -9.577) 12.876 3.211 ( -4.344 7.524 -3.407) 9.332 3.285 ( 0.011 -0.018 2.335) 2.336 3.370 ( -1.316 2.280 10.749) 11.066 3.500 ( 0.809 -1.400 11.945) 12.054 3.807 ( -1.669 2.891 -0.402) 3.363 3.856 ( 0.933 -1.617 -6.507) 6.769 3.951 ( 1.534 -2.658 -9.367) 9.857 4.127 ( -2.307 3.996 -4.227) 6.258 4.174 ( -2.343 4.058 -9.235) 10.356 4.258 ( -4.433 2.168 -7.121) 8.663 4.258 ( 0.982 3.808 -2.992) 4.942 4.335 ( -2.510 4.348 1.046) 5.129 4.469 ( -4.975 8.617 -1.936) 10.136 4.492 ( 0.422 -0.732 2.531) 2.668 4.599 ( -1.226 2.124 -2.111) 3.236 4.707 ( 0.042 -0.072 3.992) 3.993 4.900 ( 3.036 -5.259 -0.448) 6.088 5.137 ( -1.833 3.175 -14.836) 15.282 5.143 ( -3.485 6.036 -2.947) 7.567 5.315 ( -11.100 19.226 3.792) 22.522 5.567 ( -2.268 3.927 1.535) 4.788 5.568 ( -8.273 14.329 -6.589) 17.809 5.636 ( -3.905 6.764 -2.779) 8.290 5.872 ( -14.141 24.493 2.748) 28.415 5.924 ( -10.147 17.575 1.902) 20.383 6.208 ( 3.946 -6.835 3.828) 8.772 6.377 ( 4.550 -7.880 -4.826) 10.300 6.527 ( 5.348 -9.264 2.461) 10.976 6.539 ( 6.521 -11.294 3.760) 13.572 7.169 ( 4.762 -8.247 7.345) 12.027 7.252 ( 8.253 -14.294 -1.196) 16.549 7.272 ( 5.750 -9.960 6.658) 13.289 7.302 ( 6.517 -11.288 -0.456) 13.043 7.342 ( 7.277 -12.604 -1.533) 14.634 7.524 ( -0.096 0.165 -1.450) 1.462 8.219 ( -0.933 1.616 -7.859) 8.077 8.223 ( 0.768 -1.330 -6.961) 7.129 8.579 ( -5.881 10.186 1.992) 11.929 8.588 ( -3.899 6.752 3.574) 8.577 9.192 ( -7.478 12.952 3.852) 15.444 9.575 ( -1.018 1.763 -13.383) 13.537 9.582 ( -4.009 6.945 8.836) 11.932 10.037 ( -1.929 3.340 -6.083) 7.203 10.118 ( 6.769 -11.724 16.610) 21.429 10.163 ( 1.347 -2.333 6.951) 7.455 10.665 ( -2.028 3.513 8.881) 9.763 10.780 ( -1.968 3.408 -10.145) 10.881 11.163 ( 9.875 -17.104 -10.983) 22.598 11.349 ( 3.563 -6.171 -8.700) 11.246 13.422 ( 1.503 -2.603 14.014) 14.332 13.584 ( 3.568 -6.181 6.031) 9.344 14.117 ( -2.403 4.162 1.046) 4.918 14.176 ( 2.428 -4.205 -0.680) 4.903 14.749 ( -5.280 9.146 -7.774) 13.113 14.876 ( 0.380 -0.658 -7.284) 7.323 14.965 ( 0.978 -1.694 -6.278) 6.576 14.979 ( -2.927 5.069 -0.002) 5.854 15.554 ( -1.108 1.919 7.395) 7.720 15.574 ( 1.026 -1.777 4.689) 5.119 18.392 ( -0.866 1.499 1.433) 2.247 18.519 ( 1.192 -2.065 -3.972) 4.633 25.171 ( -0.227 0.393 1.553) 1.618 25.244 ( 1.393 -2.413 -1.616) 3.221 26.943 ( -1.636 2.833 -0.528) 3.314 26.949 ( -1.878 3.252 -0.848) 3.850 27.023 ( -2.432 4.212 1.549) 5.104 27.030 ( -2.277 3.943 1.344) 4.747 27.306 ( 1.334 -2.311 2.467) 3.634 27.404 ( 1.507 -2.611 -1.511) 3.372 27.540 ( -0.541 0.936 -0.259) 1.112 27.590 ( 0.206 -0.357 -2.670) 2.702 30.167 ( -3.066 5.310 4.169) 7.414 30.357 ( 0.552 -0.956 -4.016) 4.165 30.637 ( 3.718 -6.441 3.677) 8.296 30.788 ( 2.687 -4.654 -2.918) 6.115 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 3.092 5.355 1.413) 6.343 2.159 ( -2.039 -3.532 2.245) 4.656 2.272 ( -1.587 -2.749 42.511) 42.629 3.267 ( 2.443 4.231 1.161) 5.022 3.298 ( 0.323 0.559 -0.624) 0.898 3.429 ( 2.937 5.087 8.428) 10.273 3.464 ( -0.593 -1.026 11.719) 11.779 3.827 ( 1.050 1.819 -1.902) 2.834 3.841 ( -0.027 -0.047 -5.039) 5.039 3.913 ( -1.126 -1.951 -10.952) 11.182 4.151 ( 4.089 7.082 -4.873) 9.519 4.233 ( 1.052 1.821 -8.225) 8.490 4.285 ( -2.237 -3.874 -4.872) 6.614 4.293 ( 1.231 2.133 -7.007) 7.428 4.402 ( 0.500 0.865 4.143) 4.262 4.447 ( -0.171 -0.296 4.336) 4.350 4.605 ( 1.137 1.970 -4.158) 4.740 4.608 ( 1.335 2.312 -2.698) 3.796 4.707 ( 0.140 0.243 2.348) 2.365 4.826 ( -0.452 -0.784 1.103) 1.427 5.164 ( 0.917 1.589 -19.194) 19.282 5.195 ( 1.450 2.512 -5.961) 6.629 5.574 ( 2.517 4.360 3.903) 6.370 5.604 ( -1.192 -2.065 1.967) 3.091 5.784 ( 5.099 8.831 1.886) 10.370 5.844 ( 4.119 7.135 -0.351) 8.246 5.996 ( 7.497 12.985 1.440) 15.063 6.102 ( 3.087 5.346 -4.491) 7.634 6.348 ( -1.814 -3.142 1.690) 4.002 6.411 ( 0.267 0.463 -1.387) 1.486 6.455 ( 3.604 6.242 4.074) 8.279 6.531 ( 2.411 4.176 0.080) 4.823 6.660 ( 9.788 16.954 0.506) 19.583 6.697 ( 7.011 12.144 -0.997) 14.058 7.203 ( -2.098 -3.634 14.777) 15.361 7.282 ( -15.470 -26.795 0.012) 30.940 7.327 ( -15.604 -27.026 -0.510) 31.212 7.528 ( 0.642 1.112 -1.573) 2.030 8.213 ( 0.172 0.297 -5.476) 5.486 8.245 ( -0.387 -0.671 -7.828) 7.866 8.649 ( 2.918 5.054 5.306) 7.887 8.715 ( 0.241 0.418 1.397) 1.478 9.420 ( 4.362 7.556 2.578) 9.097 9.519 ( 2.661 4.609 -6.331) 8.271 9.686 ( -4.914 -8.512 0.325) 9.834 9.972 ( 1.042 1.804 17.490) 17.614 10.073 ( -3.078 -5.332 16.684) 17.784 10.145 ( -0.948 -1.641 -18.004) 18.104 10.758 ( 1.566 2.712 5.640) 6.451 10.819 ( -0.610 -1.057 -14.839) 14.889 10.917 ( -4.111 -7.120 -2.453) 8.579 11.268 ( -0.922 -1.596 -7.194) 7.426 13.395 ( 1.461 2.531 12.301) 12.644 13.513 ( -3.677 -6.369 6.799) 10.016 14.127 ( -2.011 -3.483 1.237) 4.208 14.160 ( 0.551 0.954 -0.462) 1.195 14.874 ( 0.077 0.133 -1.931) 1.937 14.890 ( 2.792 4.835 -11.311) 12.614 14.915 ( 0.431 0.747 -7.556) 7.606 15.022 ( 0.167 0.290 -3.380) 3.397 15.541 ( 1.855 3.212 8.694) 9.452 15.588 ( -0.593 -1.027 6.233) 6.344 18.414 ( 1.649 2.856 0.339) 3.316 18.490 ( -1.621 -2.808 -2.926) 4.368 25.184 ( -0.032 -0.056 0.491) 0.495 25.211 ( -0.925 -1.603 -0.667) 1.967 26.979 ( 1.124 1.947 -0.913) 2.427 26.987 ( 0.875 1.516 -1.419) 2.254 27.071 ( 1.408 2.438 2.462) 3.740 27.076 ( 1.282 2.220 2.485) 3.571 27.272 ( -0.563 -0.975 2.010) 2.304 27.369 ( -1.270 -2.200 -2.066) 3.275 27.552 ( 0.634 1.098 -0.671) 1.435 27.590 ( -1.034 -1.791 -2.138) 2.974 30.279 ( 3.718 6.439 1.310) 7.550 30.290 ( 1.392 2.411 0.596) 2.847 30.568 ( -5.236 -9.069 2.882) 10.861 30.733 ( -1.256 -2.176 -4.007) 4.730 ======================= Grid point 218 (29/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.000 0.000 -29.272) 29.272 1.334 ( 0.000 0.000 -29.272) 29.272 1.334 ( 0.000 0.000 29.272) 29.272 1.334 ( 0.000 -0.000 29.272) 29.272 1.915 ( -0.000 -0.000 -33.424) 33.424 1.915 ( 0.000 0.000 -33.424) 33.424 1.915 ( 0.000 0.000 33.424) 33.424 1.915 ( -0.000 -0.000 33.424) 33.424 2.898 ( 0.000 0.000 -64.648) 64.648 2.898 ( 0.000 -0.000 64.648) 64.648 3.913 ( 0.000 0.000 -6.915) 6.915 3.913 ( -0.000 0.000 6.915) 6.915 4.031 ( -0.000 0.000 -13.031) 13.031 4.031 ( 0.000 0.000 -13.031) 13.031 4.031 ( 0.000 0.000 13.031) 13.031 4.031 ( 0.000 0.000 13.031) 13.031 4.330 ( 0.000 0.000 -11.621) 11.621 4.330 ( 0.000 -0.000 -11.621) 11.621 4.330 ( -0.000 0.000 11.621) 11.621 4.330 ( 0.000 0.000 11.621) 11.621 4.339 ( 0.000 0.000 -0.258) 0.258 4.339 ( 0.000 0.000 0.258) 0.258 4.530 ( 0.000 0.000 -18.779) 18.779 4.530 ( 0.000 -0.000 18.779) 18.779 5.569 ( -0.000 0.000 -0.688) 0.688 5.569 ( 0.000 -0.000 -0.688) 0.688 5.569 ( 0.000 -0.000 0.688) 0.688 5.569 ( 0.000 -0.000 0.688) 0.688 5.703 ( 0.000 0.000 -7.271) 7.271 5.703 ( 0.000 -0.000 -7.271) 7.271 5.703 ( 0.000 0.000 7.271) 7.271 5.703 ( 0.000 0.000 7.271) 7.271 5.804 ( -0.000 0.000 -0.114) 0.114 5.804 ( 0.000 -0.000 0.114) 0.114 6.533 ( 0.000 0.000 -2.912) 2.912 6.533 ( 0.000 0.000 2.912) 2.912 8.435 ( 0.000 0.000 -6.339) 6.339 8.435 ( -0.000 -0.000 -6.339) 6.339 8.435 ( 0.000 -0.000 6.339) 6.339 8.435 ( 0.000 0.000 6.339) 6.339 9.334 ( 0.000 0.000 -56.201) 56.201 9.334 ( 0.000 0.000 56.201) 56.201 9.607 ( 0.000 0.000 -10.202) 10.202 9.607 ( 0.000 -0.000 -10.202) 10.202 9.607 ( 0.000 -0.000 10.202) 10.202 9.607 ( -0.000 0.000 10.202) 10.202 10.808 ( 0.000 -0.000 -14.114) 14.114 10.808 ( 0.000 0.000 -14.114) 14.114 10.808 ( 0.000 0.000 14.114) 14.114 10.808 ( 0.000 0.000 14.114) 14.114 12.667 ( -0.000 0.000 -30.803) 30.803 12.667 ( 0.000 -0.000 30.803) 30.803 14.098 ( 0.000 -0.000 -3.372) 3.372 14.098 ( 0.000 0.000 -3.372) 3.372 14.098 ( 0.000 -0.000 3.372) 3.372 14.098 ( 0.000 0.000 3.372) 3.372 14.722 ( 0.000 0.000 -4.770) 4.770 14.722 ( -0.000 0.000 -4.770) 4.770 14.722 ( 0.000 0.000 4.770) 4.770 14.722 ( 0.000 -0.000 4.770) 4.770 15.015 ( 0.000 -0.000 -5.415) 5.415 15.015 ( 0.000 0.000 5.415) 5.415 18.574 ( 0.000 0.000 -4.352) 4.352 18.574 ( 0.000 -0.000 4.352) 4.352 26.862 ( 0.000 0.000 -0.206) 0.206 26.862 ( 0.000 -0.000 -0.206) 0.206 26.862 ( -0.000 0.000 0.206) 0.206 26.862 ( 0.000 0.000 0.206) 0.206 26.883 ( 0.000 0.000 -0.246) 0.246 26.883 ( 0.000 0.000 -0.246) 0.246 26.883 ( 0.000 0.000 0.246) 0.246 26.883 ( 0.000 -0.000 0.246) 0.246 27.184 ( -0.000 0.000 -9.542) 9.542 27.184 ( 0.000 0.000 9.542) 9.542 28.254 ( -0.000 0.000 -6.949) 6.949 28.254 ( 0.000 0.000 6.949) 6.949 32.105 ( -0.000 -0.000 -0.159) 0.159 32.105 ( 0.000 -0.000 0.159) 0.159 ======================= Grid point 220 (30/42) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 19.543 11.283 -18.227) 29.008 1.611 ( 19.543 11.283 18.227) 29.008 1.933 ( 35.741 20.635 -23.458) 47.471 1.933 ( 35.741 20.635 23.458) 47.471 1.979 ( 6.043 3.489 -26.097) 27.014 1.979 ( 6.043 3.489 26.097) 27.014 2.152 ( 17.483 10.094 -28.271) 34.739 2.152 ( 17.483 10.094 28.271) 34.739 2.985 ( 10.510 6.068 -51.311) 52.726 2.985 ( 10.510 6.068 51.311) 52.726 3.846 ( -3.329 -1.922 -4.601) 5.995 3.846 ( -3.329 -1.922 4.601) 5.995 4.028 ( 0.031 0.018 -11.627) 11.627 4.028 ( 0.031 0.018 11.627) 11.627 4.082 ( 4.347 2.510 -10.103) 11.281 4.082 ( 4.347 2.510 10.103) 11.281 4.304 ( 0.147 0.085 -7.096) 7.098 4.304 ( 0.147 0.085 7.096) 7.098 4.383 ( 3.306 1.909 -12.622) 13.187 4.383 ( 3.306 1.909 12.622) 13.187 4.490 ( 9.586 5.534 -3.911) 11.739 4.490 ( 9.586 5.534 3.911) 11.739 4.610 ( 6.364 3.674 -18.408) 19.820 4.610 ( 6.364 3.674 18.408) 19.820 5.548 ( -2.560 -1.478 -1.110) 3.157 5.548 ( -2.560 -1.478 1.110) 3.157 5.599 ( 0.538 0.310 -2.744) 2.813 5.599 ( 0.538 0.310 2.744) 2.813 5.716 ( 1.550 0.895 -7.445) 7.657 5.716 ( 1.550 0.895 7.445) 7.657 5.721 ( 2.361 1.363 -7.033) 7.543 5.721 ( 2.361 1.363 7.033) 7.543 5.926 ( 10.681 6.167 -0.055) 12.334 5.926 ( 10.681 6.167 0.055) 12.334 6.503 ( -0.611 -0.353 -7.817) 7.849 6.503 ( -0.611 -0.353 7.817) 7.849 8.447 ( 0.875 0.505 -6.105) 6.188 8.447 ( 0.875 0.505 6.105) 6.188 8.638 ( 4.912 2.836 -21.803) 22.529 8.638 ( 4.912 2.836 21.803) 22.529 8.927 ( -12.065 -6.966 -33.818) 36.575 8.927 ( -12.065 -6.966 33.818) 36.575 9.572 ( -2.933 -1.693 -11.141) 11.644 9.572 ( -2.933 -1.693 11.141) 11.644 10.090 ( 22.212 12.824 -26.826) 37.114 10.090 ( 22.212 12.824 26.826) 37.114 10.786 ( -1.833 -1.058 -14.031) 14.189 10.786 ( -1.833 -1.058 14.031) 14.189 10.806 ( -0.088 -0.051 -13.856) 13.856 10.806 ( -0.088 -0.051 13.856) 13.856 12.273 ( -28.728 -16.586 -25.187) 41.651 12.273 ( -28.728 -16.586 25.187) 41.651 14.067 ( -2.299 -1.327 -5.848) 6.422 14.067 ( -2.299 -1.327 5.848) 6.422 14.069 ( -1.251 -0.722 -9.060) 9.175 14.069 ( -1.251 -0.722 9.060) 9.175 14.647 ( -6.681 -3.857 -9.393) 12.155 14.647 ( -6.681 -3.857 9.393) 12.155 14.750 ( 2.145 1.238 -6.799) 7.236 14.750 ( 2.145 1.238 6.799) 7.236 15.106 ( 8.301 4.793 -2.657) 9.947 15.106 ( 8.301 4.793 2.657) 9.947 18.485 ( -4.967 -2.868 -4.366) 7.208 18.485 ( -4.967 -2.868 4.366) 7.208 26.070 ( -27.788 -16.044 -14.393) 35.168 26.070 ( -27.788 -16.044 14.393) 35.168 26.854 ( -0.489 -0.282 -0.322) 0.650 26.854 ( -0.489 -0.282 0.322) 0.650 26.894 ( 0.646 0.373 -0.366) 0.831 26.894 ( 0.646 0.373 0.366) 0.831 26.912 ( 3.856 2.226 -0.439) 4.474 26.912 ( 3.856 2.226 0.439) 4.474 28.086 ( 9.398 5.426 -8.463) 13.762 28.086 ( 9.398 5.426 8.463) 13.762 28.396 ( 33.580 19.388 -14.592) 41.430 28.396 ( 33.580 19.388 14.592) 41.430 31.864 ( -16.936 -9.778 -8.389) 21.280 31.864 ( -16.936 -9.778 8.389) 21.280 ======================= Grid point 222 (31/42) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 7.099 4.099 -24.881) 26.197 1.957 ( 7.099 4.099 24.881) 26.197 2.337 ( 24.201 13.973 -11.762) 30.320 2.337 ( 24.201 13.973 11.762) 30.320 2.372 ( 7.496 4.328 -25.248) 26.690 2.372 ( 7.496 4.328 25.248) 26.690 2.709 ( 20.872 12.050 -23.124) 33.400 2.709 ( 20.872 12.050 23.124) 33.400 3.527 ( 28.393 16.393 -12.153) 34.965 3.527 ( 28.393 16.393 12.153) 34.965 3.806 ( 1.278 0.738 -4.195) 4.447 3.806 ( 1.278 0.738 4.195) 4.447 4.037 ( 0.688 0.397 -8.810) 8.845 4.037 ( 0.688 0.397 8.810) 8.845 4.249 ( 9.271 5.353 -5.712) 12.134 4.249 ( 9.271 5.353 5.712) 12.134 4.322 ( 1.037 0.598 -6.855) 6.959 4.322 ( 1.037 0.599 6.855) 6.959 4.480 ( 5.763 3.327 -13.831) 15.349 4.480 ( 5.763 3.327 13.831) 15.349 4.736 ( 9.486 5.477 -4.872) 11.988 4.736 ( 9.486 5.477 4.872) 11.988 4.801 ( 9.277 5.356 -19.060) 21.864 4.801 ( 9.277 5.356 19.060) 21.864 5.447 ( -5.509 -3.181 -1.091) 6.454 5.447 ( -5.509 -3.181 1.091) 6.454 5.621 ( 3.465 2.001 -6.627) 7.742 5.621 ( 3.465 2.001 6.627) 7.742 5.785 ( 2.900 1.674 -7.115) 7.863 5.785 ( 2.900 1.674 7.115) 7.863 5.801 ( 6.326 3.652 -8.477) 11.190 5.801 ( 6.326 3.652 8.477) 11.190 6.294 ( 19.578 11.303 -0.095) 22.607 6.294 ( 19.578 11.303 0.095) 22.607 6.563 ( 5.755 3.322 -10.281) 12.241 6.563 ( 5.755 3.322 10.281) 12.241 8.297 ( -19.987 -11.539 -34.791) 41.750 8.297 ( -19.987 -11.539 34.791) 41.750 8.467 ( 0.561 0.324 -5.263) 5.303 8.467 ( 0.561 0.324 5.263) 5.303 9.010 ( 3.624 2.092 -17.040) 17.546 9.010 ( 3.624 2.092 17.040) 17.546 9.471 ( -5.485 -3.167 -13.181) 14.624 9.471 ( -5.485 -3.167 13.181) 14.624 10.417 ( 2.715 1.567 -22.474) 22.692 10.417 ( 2.715 1.567 22.474) 22.692 10.721 ( -3.646 -2.105 -13.841) 14.467 10.721 ( -3.646 -2.105 13.841) 14.467 10.801 ( -0.802 -0.463 -14.844) 14.873 10.801 ( -0.802 -0.463 14.844) 14.873 11.602 ( -21.889 -12.638 -21.094) 32.921 11.602 ( -21.889 -12.638 21.094) 32.921 14.012 ( -1.985 -1.146 -8.184) 8.499 14.012 ( -1.985 -1.146 8.184) 8.499 14.048 ( -1.369 -0.790 -16.792) 16.866 14.048 ( -1.369 -0.790 16.792) 16.866 14.502 ( -3.544 -2.046 -15.963) 16.479 14.502 ( -3.544 -2.046 15.963) 16.479 14.805 ( 2.164 1.249 -8.743) 9.093 14.805 ( 2.164 1.249 8.743) 9.093 15.334 ( 9.415 5.436 -7.301) 13.096 15.334 ( 9.415 5.436 7.301) 13.096 18.412 ( -1.048 -0.605 -7.650) 7.745 18.412 ( -1.048 -0.605 7.650) 7.745 25.610 ( -13.146 -7.590 -7.608) 16.979 25.610 ( -13.146 -7.590 7.608) 16.979 26.844 ( -0.299 -0.173 -0.352) 0.493 26.844 ( -0.299 -0.173 0.352) 0.493 26.908 ( 0.484 0.279 -0.439) 0.710 26.908 ( 0.484 0.279 0.439) 0.710 27.032 ( 5.937 3.428 -0.561) 6.878 27.032 ( 5.937 3.428 0.561) 6.878 28.001 ( -7.066 -4.079 -3.169) 8.753 28.001 ( -7.066 -4.079 3.169) 8.753 29.257 ( 30.394 17.548 -19.674) 40.234 29.257 ( 30.394 17.548 19.674) 40.234 31.452 ( -16.218 -9.363 -12.719) 22.638 31.452 ( -16.218 -9.363 12.719) 22.638 ======================= Grid point 224 (32/42) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 3.463 1.999 -25.438) 25.750 2.070 ( 3.463 1.999 25.438) 25.750 2.509 ( 5.346 3.087 -16.585) 17.697 2.509 ( 5.346 3.087 16.585) 17.697 2.930 ( 24.139 13.937 -12.739) 30.647 2.930 ( 24.139 13.937 12.739) 30.647 3.090 ( 12.697 7.331 -18.545) 23.640 3.090 ( 12.697 7.331 18.545) 23.640 3.747 ( 0.373 0.215 -7.510) 7.522 3.747 ( 0.373 0.215 7.510) 7.522 4.032 ( 5.015 2.895 -4.917) 7.597 4.032 ( 5.015 2.895 4.917) 7.597 4.056 ( 0.790 0.456 -5.753) 5.824 4.056 ( 0.790 0.456 5.753) 5.824 4.335 ( -0.564 -0.325 -4.336) 4.385 4.335 ( -0.564 -0.325 4.336) 4.385 4.470 ( 7.235 4.177 -1.924) 8.572 4.470 ( 7.235 4.177 1.924) 8.572 4.679 ( 9.871 5.699 -15.793) 19.476 4.679 ( 9.871 5.699 15.793) 19.476 4.881 ( 2.722 1.572 -9.313) 9.829 4.881 ( 2.722 1.572 9.313) 9.829 5.032 ( 9.728 5.616 -17.893) 21.126 5.032 ( 9.728 5.616 17.893) 21.126 5.307 ( -5.946 -3.433 -2.267) 7.231 5.307 ( -5.946 -3.433 2.267) 7.231 5.696 ( 0.396 0.229 -11.633) 11.642 5.696 ( 0.396 0.229 11.633) 11.642 6.030 ( 12.326 7.116 -7.494) 16.085 6.030 ( 12.326 7.116 7.494) 16.085 6.090 ( 27.005 15.592 -1.011) 31.200 6.090 ( 27.005 15.592 1.011) 31.200 6.741 ( 8.277 4.779 -7.511) 12.156 6.741 ( 8.277 4.779 7.511) 12.156 6.807 ( 22.771 13.147 -0.140) 26.294 6.807 ( 22.771 13.147 0.140) 26.294 7.861 ( -15.967 -9.219 -23.544) 29.904 7.861 ( -15.967 -9.219 23.544) 29.904 8.455 ( -2.051 -1.184 -3.610) 4.318 8.455 ( -2.051 -1.184 3.610) 4.318 8.923 ( -10.860 -6.270 -9.612) 15.800 8.923 ( -10.860 -6.270 9.612) 15.800 9.325 ( -6.492 -3.748 -15.236) 16.980 9.325 ( -6.492 -3.748 15.236) 16.980 10.211 ( -16.264 -9.390 -12.268) 22.432 10.211 ( -16.264 -9.390 12.268) 22.432 10.619 ( -4.700 -2.714 -13.682) 14.719 10.619 ( -4.700 -2.714 13.682) 14.719 10.774 ( -0.598 -0.345 -7.581) 7.613 10.774 ( -0.598 -0.345 7.581) 7.613 11.353 ( -2.226 -1.285 -14.359) 14.587 11.353 ( -2.226 -1.285 14.359) 14.587 13.978 ( -4.175 -2.410 -20.863) 21.412 13.978 ( -4.175 -2.410 20.863) 21.412 13.984 ( -0.346 -0.200 -9.509) 9.517 13.984 ( -0.346 -0.200 9.509) 9.517 14.514 ( 3.852 2.224 -14.296) 14.972 14.514 ( 3.852 2.224 14.296) 14.972 14.844 ( 1.080 0.623 -9.259) 9.343 14.844 ( 1.080 0.623 9.259) 9.343 15.515 ( 5.631 3.251 -7.129) 9.648 15.515 ( 5.631 3.251 7.129) 9.648 18.416 ( 0.931 0.537 -8.743) 8.809 18.416 ( 0.931 0.537 8.743) 8.809 25.384 ( -6.656 -3.843 -2.970) 8.240 25.384 ( -6.656 -3.843 2.970) 8.240 26.842 ( 0.157 0.091 -0.369) 0.411 26.842 ( 0.157 0.091 0.369) 0.411 26.913 ( -0.059 -0.034 -0.483) 0.488 26.913 ( -0.059 -0.034 0.483) 0.488 27.180 ( 6.355 3.669 -0.834) 7.385 27.180 ( 6.355 3.669 0.834) 7.385 27.822 ( -7.659 -4.422 -3.430) 9.485 27.822 ( -7.659 -4.422 3.430) 9.485 29.820 ( 17.803 10.279 -13.247) 24.456 29.820 ( 17.803 10.279 13.247) 24.456 31.128 ( -10.955 -6.325 -8.185) 15.066 31.128 ( -10.955 -6.325 8.185) 15.066 ======================= Grid point 226 (33/42) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 1.774 1.024 -21.650) 21.747 2.132 ( 1.774 1.024 21.650) 21.747 2.627 ( 4.075 2.353 -21.067) 21.587 2.627 ( 4.075 2.353 21.067) 21.587 3.353 ( 9.799 5.658 -15.054) 18.832 3.353 ( 9.799 5.658 15.054) 18.832 3.441 ( 18.296 10.563 -10.757) 23.707 3.441 ( 18.296 10.563 10.757) 23.707 3.754 ( 0.517 0.298 -7.803) 7.826 3.754 ( 0.517 0.298 7.803) 7.826 3.997 ( -5.337 -3.082 -1.249) 6.288 3.997 ( -5.337 -3.082 1.249) 6.288 4.072 ( 0.506 0.292 -3.642) 3.689 4.072 ( 0.506 0.292 3.642) 3.689 4.264 ( -5.665 -3.270 -0.730) 6.582 4.264 ( -5.665 -3.270 0.730) 6.582 4.533 ( -0.391 -0.226 -0.883) 0.992 4.533 ( -0.391 -0.226 0.883) 0.992 4.868 ( 5.450 3.146 -13.925) 15.281 4.868 ( 5.450 3.146 13.925) 15.281 4.913 ( 1.155 0.667 -11.736) 11.812 4.913 ( 1.155 0.667 11.736) 11.812 5.177 ( -4.778 -2.759 -6.454) 8.491 5.177 ( -4.778 -2.759 6.454) 8.491 5.208 ( 3.513 2.028 -11.879) 12.553 5.208 ( 3.513 2.028 11.879) 12.553 5.743 ( 4.786 2.763 -8.242) 9.923 5.743 ( 4.786 2.763 8.242) 9.923 6.313 ( 9.919 5.727 -5.775) 12.827 6.313 ( 9.919 5.727 5.775) 12.827 6.733 ( 12.846 7.417 -4.317) 15.449 6.733 ( 12.846 7.417 4.317) 15.449 7.021 ( 23.631 13.644 -6.007) 27.941 7.021 ( 23.631 13.644 6.007) 27.941 7.320 ( 19.188 11.078 -0.062) 22.157 7.320 ( 19.188 11.078 0.062) 22.157 7.580 ( -6.835 -3.946 -4.684) 9.178 7.580 ( -6.835 -3.946 4.684) 9.178 8.353 ( -6.431 -3.713 -1.767) 7.633 8.353 ( -6.431 -3.713 1.767) 7.633 8.546 ( -19.459 -11.235 -6.013) 23.260 8.546 ( -19.459 -11.235 6.013) 23.260 9.190 ( -4.292 -2.478 -16.511) 17.239 9.190 ( -4.292 -2.478 16.511) 17.239 9.836 ( -13.198 -7.620 -15.100) 21.453 9.836 ( -13.198 -7.620 15.100) 21.453 10.516 ( -3.582 -2.068 -13.631) 14.245 10.516 ( -3.582 -2.068 13.631) 14.245 10.772 ( 0.126 0.073 -4.357) 4.359 10.772 ( 0.126 0.073 4.357) 4.359 11.351 ( 0.780 0.450 -4.950) 5.031 11.351 ( 0.780 0.450 4.950) 5.031 13.884 ( -3.180 -1.836 -14.900) 15.346 13.884 ( -3.180 -1.836 14.900) 15.346 13.989 ( 0.527 0.304 -10.325) 10.343 13.989 ( 0.527 0.304 10.325) 10.343 14.626 ( 4.449 2.569 -10.493) 11.683 14.626 ( 4.449 2.569 10.493) 11.683 14.858 ( 0.210 0.122 -8.783) 8.787 14.858 ( 0.210 0.122 8.783) 8.787 15.600 ( 1.830 1.057 -5.140) 5.557 15.600 ( 1.830 1.057 5.140) 5.557 18.440 ( 0.876 0.506 -7.281) 7.351 18.440 ( 0.876 0.506 7.281) 7.351 25.275 ( -2.872 -1.658 -3.837) 5.072 25.275 ( -2.872 -1.658 3.837) 5.072 26.851 ( 0.573 0.331 -0.384) 0.765 26.851 ( 0.573 0.331 0.384) 0.765 26.905 ( -0.555 -0.320 -0.469) 0.794 26.905 ( -0.555 -0.320 0.469) 0.794 27.326 ( 5.877 3.393 -1.798) 7.020 27.326 ( 5.877 3.393 1.798) 7.020 27.651 ( -6.638 -3.832 -3.714) 8.517 27.651 ( -6.638 -3.832 3.714) 8.517 30.122 ( 8.009 4.624 -8.948) 12.869 30.122 ( 8.009 4.624 8.948) 12.869 30.937 ( -5.189 -2.996 -1.705) 6.229 30.937 ( -5.189 -2.996 1.705) 6.229 ======================= Grid point 228 (34/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 0.000 0.000 -19.904) 19.904 2.153 ( 0.000 0.000 19.904) 19.904 2.679 ( 0.000 0.000 -24.109) 24.109 2.679 ( 0.000 0.000 24.109) 24.109 3.498 ( 0.000 0.000 -10.054) 10.054 3.498 ( 0.000 0.000 10.054) 10.054 3.707 ( 0.000 0.000 -10.431) 10.431 3.707 ( 0.000 0.000 10.431) 10.431 3.774 ( 0.000 0.000 -7.628) 7.628 3.774 ( 0.000 0.000 7.628) 7.628 3.888 ( -0.000 -0.000 -4.776) 4.776 3.888 ( 0.000 0.000 4.776) 4.776 4.081 ( 0.000 0.000 -2.400) 2.400 4.081 ( -0.000 -0.000 2.400) 2.400 4.142 ( 0.000 0.000 -0.641) 0.641 4.142 ( 0.000 0.000 0.641) 0.641 4.520 ( 0.000 0.000 -0.747) 0.747 4.520 ( 0.000 0.000 0.747) 0.747 4.935 ( 0.000 0.000 -11.508) 11.508 4.935 ( 0.000 0.000 11.508) 11.508 4.938 ( 0.000 0.000 -9.070) 9.070 4.938 ( 0.000 0.000 9.070) 9.070 5.109 ( -0.000 -0.000 -10.016) 10.016 5.109 ( 0.000 0.000 10.016) 10.016 5.228 ( 0.000 0.000 -9.620) 9.620 5.228 ( 0.000 0.000 9.620) 9.620 5.833 ( 0.000 0.000 -6.658) 6.658 5.833 ( 0.000 0.000 6.658) 6.658 6.439 ( 0.000 0.000 -5.155) 5.155 6.439 ( 0.000 0.000 5.155) 5.155 6.806 ( 0.000 0.000 -4.018) 4.018 6.806 ( 0.000 0.000 4.018) 4.018 7.405 ( 0.000 0.000 -3.077) 3.077 7.405 ( 0.000 0.000 3.077) 3.077 7.595 ( 0.000 0.000 -0.272) 0.272 7.595 ( 0.000 0.000 0.272) 0.272 7.625 ( 0.000 0.000 -0.619) 0.619 7.625 ( 0.000 0.000 0.619) 0.619 8.172 ( 0.000 0.000 -3.914) 3.914 8.172 ( 0.000 0.000 3.914) 3.914 8.233 ( 0.000 0.000 -1.049) 1.049 8.233 ( 0.000 0.000 1.049) 1.049 9.138 ( 0.000 0.000 -16.710) 16.710 9.138 ( 0.000 0.000 16.710) 16.710 9.665 ( 0.000 0.000 -16.232) 16.232 9.665 ( 0.000 0.000 16.232) 16.232 10.470 ( 0.000 0.000 -13.636) 13.636 10.470 ( 0.000 0.000 13.636) 13.636 10.774 ( 0.000 0.000 -7.823) 7.823 10.774 ( 0.000 0.000 7.823) 7.823 11.363 ( 0.000 0.000 -1.517) 1.517 11.363 ( 0.000 0.000 1.517) 1.517 13.844 ( 0.000 0.000 -8.853) 8.853 13.844 ( 0.000 0.000 8.853) 8.853 13.997 ( 0.000 0.000 -10.625) 10.625 13.997 ( 0.000 0.000 10.625) 10.625 14.684 ( 0.000 0.000 -8.079) 8.079 14.684 ( 0.000 0.000 8.079) 8.079 14.860 ( 0.000 0.000 -8.332) 8.332 14.860 ( 0.000 0.000 8.332) 8.332 15.619 ( 0.000 0.000 -3.565) 3.565 15.619 ( 0.000 0.000 3.565) 3.565 18.452 ( 0.000 0.000 -6.053) 6.053 18.452 ( 0.000 0.000 6.053) 6.053 25.241 ( 0.000 0.000 -4.471) 4.471 25.241 ( 0.000 0.000 4.471) 4.471 26.861 ( 0.000 0.000 -0.353) 0.353 26.861 ( 0.000 0.000 0.353) 0.353 26.895 ( 0.000 0.000 -0.384) 0.384 26.895 ( 0.000 0.000 0.384) 0.384 27.429 ( -0.000 -0.000 -3.176) 3.176 27.429 ( -0.000 -0.000 3.176) 3.176 27.539 ( 0.000 0.000 -2.135) 2.135 27.539 ( 0.000 0.000 2.135) 2.135 30.214 ( 0.000 0.000 -9.664) 9.664 30.214 ( 0.000 0.000 9.664) 9.664 30.877 ( 0.000 0.000 -4.090) 4.090 30.877 ( 0.000 0.000 4.090) 4.090 ======================= Grid point 242 (35/42) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 5.562 9.634 -19.968) 22.858 1.909 ( 5.562 9.634 19.968) 22.858 2.189 ( 12.793 22.158 -8.372) 26.920 2.189 ( 12.793 22.158 8.372) 26.920 2.390 ( 7.256 12.567 -2.739) 14.768 2.390 ( 7.256 12.567 2.739) 14.768 2.510 ( 13.976 24.208 -0.553) 27.958 2.510 ( 13.976 24.208 0.553) 27.958 3.335 ( 16.513 28.601 -22.974) 40.231 3.335 ( 16.513 28.601 22.974) 40.231 3.806 ( -0.660 -1.143 -2.067) 2.453 3.806 ( -0.660 -1.143 2.067) 2.453 4.068 ( 1.861 3.223 -9.059) 9.794 4.068 ( 1.861 3.223 9.059) 9.794 4.156 ( 3.160 5.473 -5.158) 8.158 4.156 ( 3.160 5.473 5.158) 8.158 4.323 ( 1.104 1.912 -6.367) 6.739 4.323 ( 1.104 1.912 6.367) 6.739 4.446 ( 2.456 4.253 -13.427) 14.297 4.446 ( 2.456 4.253 13.427) 14.297 4.678 ( 6.581 11.399 -4.926) 14.054 4.678 ( 6.581 11.399 4.926) 14.054 4.745 ( 5.160 8.937 -17.559) 20.367 4.745 ( 5.160 8.937 17.559) 20.367 5.538 ( -0.474 -0.822 -1.893) 2.117 5.538 ( -0.474 -0.822 1.893) 2.117 5.554 ( -1.447 -2.506 -1.773) 3.394 5.554 ( -1.447 -2.506 1.773) 3.394 5.744 ( 1.603 2.776 -5.621) 6.470 5.744 ( 1.603 2.776 5.621) 6.470 5.771 ( 1.396 2.419 -4.926) 5.663 5.771 ( 1.396 2.419 4.926) 5.663 6.180 ( 10.337 17.905 -0.108) 20.675 6.180 ( 10.337 17.905 0.108) 20.675 6.531 ( 2.393 4.145 -10.008) 11.094 6.531 ( 2.393 4.145 10.008) 11.094 8.355 ( -8.814 -15.266 -20.297) 26.884 8.355 ( -8.814 -15.266 20.297) 26.884 8.539 ( -1.879 -3.254 -10.113) 10.788 8.539 ( -1.879 -3.254 10.113) 10.788 8.973 ( 3.843 6.657 -19.381) 20.849 8.973 ( 3.843 6.657 19.381) 20.849 9.503 ( -2.733 -4.734 -9.587) 11.036 9.503 ( -2.733 -4.734 9.587) 11.036 10.392 ( 6.468 11.202 -24.214) 27.453 10.392 ( 6.468 11.202 24.214) 27.453 10.752 ( -1.440 -2.494 -13.538) 13.841 10.752 ( -1.440 -2.494 13.538) 13.841 10.797 ( -0.421 -0.728 -10.914) 10.947 10.797 ( -0.421 -0.728 10.914) 10.947 11.731 ( -17.608 -30.498 -18.273) 39.674 11.731 ( -17.608 -30.498 18.273) 39.674 13.989 ( -2.640 -4.572 -10.449) 11.707 13.989 ( -2.640 -4.572 10.449) 11.707 14.121 ( 2.609 4.520 -5.594) 7.650 14.121 ( 2.609 4.520 5.594) 7.650 14.475 ( -4.780 -8.279 -17.630) 20.055 14.475 ( -4.780 -8.279 17.630) 20.055 14.855 ( 2.685 4.650 -3.655) 6.495 14.855 ( 2.685 4.650 3.655) 6.495 15.243 ( 4.752 8.231 -6.853) 11.718 15.243 ( 4.752 8.231 6.853) 11.718 18.422 ( -1.226 -2.124 -6.833) 7.260 18.422 ( -1.226 -2.124 6.833) 7.260 25.700 ( -9.266 -16.050 -9.599) 20.871 25.700 ( -9.266 -16.050 9.599) 20.871 26.854 ( -0.095 -0.165 -0.291) 0.348 26.854 ( -0.095 -0.165 0.291) 0.348 26.895 ( 0.558 0.966 -0.281) 1.150 26.895 ( 0.558 0.966 0.281) 1.150 27.004 ( 3.253 5.635 -0.677) 6.541 27.004 ( 3.253 5.635 0.677) 6.541 28.044 ( -3.639 -6.302 -3.537) 8.091 28.044 ( -3.639 -6.302 3.537) 8.091 29.048 ( 19.662 34.055 -20.520) 44.355 29.048 ( 19.662 34.055 20.520) 44.355 31.557 ( -10.037 -17.384 -12.743) 23.776 31.557 ( -10.037 -17.384 12.743) 23.776 ======================= Grid point 244 (36/42) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 3.125 2.260 -25.153) 25.447 2.025 ( 3.125 2.260 25.153) 25.447 2.560 ( 0.518 12.618 -16.450) 20.738 2.560 ( 0.518 12.618 16.450) 20.738 2.738 ( 18.266 20.687 -13.880) 30.891 2.738 ( 18.266 20.687 13.880) 30.891 2.950 ( 14.169 13.703 -12.000) 23.077 2.950 ( 14.169 13.703 12.000) 23.077 3.742 ( 1.379 1.875 -8.900) 9.199 3.742 ( 1.379 1.875 8.900) 9.199 3.933 ( 10.410 9.696 -9.690) 17.212 3.933 ( 10.410 9.696 9.690) 17.212 4.128 ( -1.825 8.061 -6.497) 10.513 4.128 ( -1.825 8.061 6.497) 10.513 4.297 ( 6.486 0.933 -6.593) 9.295 4.297 ( 6.486 0.933 6.593) 9.295 4.391 ( 3.530 4.166 -2.307) 5.928 4.391 ( 3.530 4.166 2.307) 5.928 4.594 ( 7.284 8.214 -15.642) 19.110 4.594 ( 7.284 8.214 15.642) 19.110 4.910 ( 3.601 10.756 -5.014) 12.401 4.910 ( 3.601 10.756 5.014) 12.401 4.944 ( 7.863 8.398 -16.868) 20.418 4.944 ( 7.863 8.398 16.868) 20.418 5.440 ( -8.631 4.195 -1.096) 9.659 5.440 ( -8.631 4.195 1.096) 9.659 5.669 ( 10.476 3.149 -4.954) 12.009 5.669 ( 10.476 3.149 4.954) 12.009 5.801 ( 6.718 0.552 -7.769) 10.285 5.801 ( 6.718 0.552 7.769) 10.285 5.873 ( 9.427 2.113 -9.302) 13.411 5.873 ( 9.427 2.113 9.302) 13.411 6.623 ( 15.219 18.592 -0.589) 24.034 6.623 ( 15.219 18.592 0.589) 24.034 6.681 ( 7.698 9.410 -8.426) 14.792 6.681 ( 7.698 9.410 8.426) 14.792 7.968 ( -11.824 -17.055 -25.398) 32.798 7.968 ( -11.824 -17.055 25.398) 32.798 8.528 ( -2.429 3.349 -1.750) 4.492 8.528 ( -2.429 3.349 1.750) 4.492 8.981 ( -4.542 -6.290 -10.060) 12.705 8.981 ( -4.542 -6.290 10.060) 12.705 9.398 ( -4.250 -3.199 -9.252) 10.672 9.398 ( -4.250 -3.199 9.252) 10.672 10.403 ( -12.097 -3.500 -13.970) 18.808 10.403 ( -12.097 -3.500 13.970) 18.808 10.686 ( 0.252 -5.695 -6.363) 8.543 10.686 ( 0.252 -5.695 6.363) 8.543 10.742 ( -4.692 -2.506 -11.690) 12.843 10.742 ( -4.692 -2.506 11.690) 12.843 11.286 ( -1.925 -14.242 -11.280) 18.270 11.286 ( -1.925 -14.242 11.280) 18.270 13.887 ( -1.629 -7.162 -11.952) 14.028 13.887 ( -1.629 -7.162 11.952) 14.028 14.186 ( -6.223 9.192 -7.728) 13.526 14.186 ( -6.223 9.192 7.728) 13.526 14.411 ( 6.590 -3.629 -15.351) 17.095 14.411 ( 6.590 -3.629 15.351) 17.095 14.902 ( -2.257 4.853 -4.945) 7.287 14.902 ( -2.257 4.853 4.945) 7.287 15.422 ( 7.395 3.831 -7.535) 11.231 15.422 ( 7.395 3.831 7.535) 11.231 18.408 ( 0.423 0.239 -8.784) 8.798 18.408 ( 0.423 0.239 8.784) 8.798 25.443 ( -6.329 -7.781 -3.342) 10.572 25.443 ( -6.329 -7.781 3.342) 10.572 26.853 ( -0.293 1.006 -0.207) 1.068 26.853 ( -0.293 1.006 0.207) 1.068 26.921 ( 0.619 1.418 -0.272) 1.571 26.921 ( 0.619 1.418 0.272) 1.571 27.132 ( 4.322 5.640 -0.989) 7.174 27.132 ( 4.322 5.640 0.989) 7.174 27.886 ( -5.852 -6.809 -2.053) 9.210 27.886 ( -5.852 -6.809 2.053) 9.210 29.645 ( 16.745 18.281 -15.644) 29.314 29.645 ( 16.745 18.281 15.644) 29.314 31.221 ( -9.852 -12.113 -10.575) 18.857 31.221 ( -9.852 -12.113 10.575) 18.857 ======================= Grid point 246 (37/42) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 2.785 0.046 -20.224) 20.415 2.089 ( 2.785 0.046 20.224) 20.415 2.687 ( -0.761 12.626 -19.389) 23.150 2.687 ( -0.761 12.626 19.389) 23.150 3.167 ( 14.411 5.916 -14.764) 21.463 3.167 ( 14.411 5.916 14.764) 21.463 3.355 ( 12.335 19.609 -8.548) 24.693 3.355 ( 12.335 19.609 8.548) 24.693 3.752 ( 0.124 0.391 -7.219) 7.231 3.752 ( 0.124 0.391 7.219) 7.231 4.025 ( -1.467 -2.444 -1.174) 3.083 4.025 ( -1.467 -2.444 1.174) 3.083 4.159 ( -3.879 8.197 -4.420) 10.088 4.159 ( -3.879 8.197 4.420) 10.088 4.333 ( -2.660 0.310 -2.602) 3.734 4.333 ( -2.660 0.310 2.602) 3.734 4.509 ( 4.310 0.477 -2.533) 5.022 4.509 ( 4.310 0.477 2.533) 5.022 4.771 ( 5.051 2.809 -12.237) 13.533 4.771 ( 5.051 2.809 12.237) 13.533 4.988 ( -1.802 5.722 -6.316) 8.711 4.988 ( -1.802 5.722 6.316) 8.711 5.167 ( 4.002 7.557 -2.896) 9.029 5.167 ( 4.002 7.557 2.896) 9.029 5.348 ( -9.159 10.494 -0.902) 13.958 5.348 ( -9.159 10.494 0.902) 13.958 5.714 ( -0.018 1.569 -9.419) 9.548 5.714 ( -0.018 1.569 9.419) 9.548 6.103 ( 15.658 -0.344 -6.129) 16.818 6.103 ( 15.658 -0.344 6.129) 16.818 6.366 ( 37.136 10.573 -0.951) 38.623 6.366 ( 37.136 10.573 0.951) 38.623 6.828 ( 5.036 2.586 -2.889) 6.356 6.828 ( 5.036 2.586 2.889) 6.356 7.157 ( 16.885 18.727 -1.332) 25.251 7.157 ( 16.885 18.727 1.332) 25.251 7.650 ( -7.566 -8.852 -9.496) 15.026 7.650 ( -7.566 -8.852 9.496) 15.026 8.473 ( -7.104 -0.049 -0.462) 7.119 8.473 ( -7.104 -0.049 0.462) 7.119 8.716 ( -13.219 -11.011 -3.580) 17.573 8.716 ( -13.219 -11.011 3.580) 17.573 9.283 ( -5.862 -0.785 -13.602) 14.832 9.283 ( -5.862 -0.785 13.602) 14.832 10.030 ( -17.406 -7.239 -11.855) 22.269 10.030 ( -17.406 -7.239 11.855) 22.269 10.600 ( -5.533 -2.753 -15.563) 16.745 10.600 ( -5.533 -2.753 15.563) 16.745 10.685 ( 3.367 -5.668 -6.579) 9.313 10.685 ( 3.367 -5.668 6.579) 9.313 11.255 ( 5.718 -6.321 -2.530) 8.891 11.255 ( 5.718 -6.321 2.530) 8.891 13.800 ( 0.889 -8.200 -11.257) 13.955 13.800 ( 0.889 -8.200 11.257) 13.955 14.130 ( -6.963 6.052 -6.974) 11.565 14.130 ( -6.963 6.052 6.974) 11.565 14.554 ( 6.723 2.968 -10.968) 13.202 14.554 ( 6.723 2.968 10.968) 13.202 14.900 ( -2.119 3.401 -5.552) 6.847 14.900 ( -2.119 3.401 5.552) 6.847 15.556 ( 4.383 1.424 -5.772) 7.386 15.556 ( 4.383 1.424 5.772) 7.386 18.427 ( 1.022 0.468 -7.959) 8.038 18.427 ( 1.022 0.468 7.959) 8.038 25.301 ( -3.264 -3.967 -2.445) 5.689 25.301 ( -3.264 -3.967 2.445) 5.689 26.865 ( -0.267 2.119 -0.149) 2.141 26.865 ( -0.267 2.119 0.149) 2.141 26.940 ( -0.966 2.713 -0.319) 2.897 26.940 ( -0.966 2.713 0.319) 2.897 27.265 ( 4.870 4.148 -1.612) 6.597 27.265 ( 4.870 4.148 1.612) 6.597 27.715 ( -5.874 -5.758 -2.974) 8.747 27.715 ( -5.874 -5.758 2.974) 8.747 30.022 ( 10.353 8.866 -9.330) 16.519 30.022 ( 10.353 8.866 9.330) 16.519 30.975 ( -5.891 -8.328 -4.243) 11.049 30.975 ( -5.891 -8.328 4.243) 11.049 ======================= Grid point 248 (38/42) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 1.852 -1.552 -17.624) 17.789 2.123 ( 1.852 -1.552 17.624) 17.789 2.773 ( -3.422 10.611 -24.226) 26.669 2.773 ( -3.422 10.611 24.226) 26.669 3.422 ( 8.965 1.779 -12.268) 15.298 3.422 ( 8.965 1.779 12.268) 15.298 3.691 ( 5.966 7.643 -7.000) 11.959 3.691 ( 5.966 7.643 7.000) 11.959 3.771 ( 0.665 1.548 -7.287) 7.479 3.771 ( 0.665 1.548 7.287) 7.479 3.934 ( -3.538 0.299 -2.517) 4.352 3.934 ( -3.538 0.299 2.517) 4.352 4.154 ( -5.103 4.811 -3.538) 7.855 4.154 ( -5.103 4.811 3.538) 7.855 4.248 ( -6.622 3.705 -1.400) 7.716 4.248 ( -6.622 3.705 1.400) 7.716 4.535 ( -0.733 0.651 -1.451) 1.751 4.535 ( -0.733 0.651 1.451) 1.751 4.856 ( 3.853 -1.509 -10.525) 11.309 4.856 ( 3.853 -1.509 10.525) 11.309 5.017 ( -1.125 4.770 -4.881) 6.917 5.017 ( -1.125 4.770 4.881) 6.917 5.179 ( -5.491 5.009 -8.890) 11.588 5.179 ( -5.491 5.009 8.890) 11.588 5.325 ( -7.163 10.089 -4.960) 13.330 5.325 ( -7.163 10.089 4.960) 13.330 5.797 ( 4.115 2.250 -5.762) 7.429 5.797 ( 4.115 2.250 5.762) 7.429 6.350 ( 10.901 -0.969 -5.048) 12.052 6.350 ( 10.901 -0.969 5.048) 12.052 6.763 ( 0.388 -4.743 -3.226) 5.749 6.763 ( 0.388 -4.743 3.226) 5.749 7.202 ( 33.018 4.778 -1.089) 33.380 7.202 ( 33.018 4.778 1.089) 33.380 7.444 ( 3.009 -0.841 -3.838) 4.949 7.444 ( 3.009 -0.841 3.838) 4.949 7.599 ( 1.540 1.197 -0.711) 2.077 7.599 ( 1.540 1.197 0.711) 2.077 8.221 ( -10.395 -11.139 -4.177) 15.799 8.221 ( -10.395 -11.139 4.177) 15.799 8.429 ( -12.664 5.390 -2.609) 14.009 8.429 ( -12.664 5.390 2.609) 14.009 9.207 ( -4.192 3.923 -15.832) 16.841 9.207 ( -4.192 3.923 15.832) 16.841 9.745 ( -8.701 -0.551 -14.868) 17.235 9.745 ( -8.701 -0.551 14.868) 17.235 10.497 ( -2.723 -1.343 -14.348) 14.666 10.497 ( -2.723 -1.343 14.348) 14.666 10.691 ( 4.018 -6.465 -11.119) 13.475 10.691 ( 4.018 -6.465 11.119) 13.475 11.291 ( 4.411 -5.448 -2.390) 7.406 11.291 ( 4.411 -5.448 2.390) 7.406 13.754 ( 2.892 -7.229 -7.246) 10.636 13.754 ( 2.892 -7.229 7.246) 10.636 14.087 ( -4.102 4.991 -6.841) 9.410 14.087 ( -4.102 4.991 6.841) 9.410 14.657 ( 2.187 1.030 -9.028) 9.346 14.657 ( 2.187 1.030 9.028) 9.346 14.907 ( -1.469 3.713 -4.494) 6.012 14.907 ( -1.469 3.713 4.494) 6.012 15.611 ( 1.060 0.379 -3.102) 3.300 15.611 ( 1.060 0.379 3.102) 3.300 18.445 ( 0.604 -0.050 -5.954) 5.985 18.445 ( 0.604 -0.050 5.954) 5.985 25.238 ( -0.673 -1.780 -3.646) 4.113 25.238 ( -0.673 -1.780 3.646) 4.113 26.882 ( -0.716 2.422 -0.150) 2.530 26.882 ( -0.716 2.422 0.150) 2.530 26.943 ( -2.325 3.943 -0.331) 4.589 26.943 ( -2.325 3.943 0.331) 4.589 27.382 ( 4.550 1.357 -2.818) 5.521 27.382 ( 4.550 1.357 2.818) 5.521 27.573 ( -4.287 -3.137 -2.669) 5.945 27.573 ( -4.287 -3.137 2.669) 5.945 30.202 ( 3.105 3.298 -8.243) 9.406 30.202 ( 3.105 3.298 8.243) 9.406 30.846 ( -0.343 -5.755 -3.020) 6.508 30.846 ( -0.343 -5.755 3.020) 6.508 ======================= Grid point 264 (39/42) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 0.815 1.412 -18.063) 18.137 2.061 ( 0.815 1.412 18.063) 18.137 2.808 ( 6.063 10.502 -18.430) 22.061 2.808 ( 6.063 10.502 18.430) 22.061 3.032 ( 6.095 10.557 -2.415) 12.427 3.032 ( 6.095 10.557 2.415) 12.427 3.351 ( 12.308 21.318 -7.177) 25.641 3.351 ( 12.308 21.318 7.177) 25.641 3.754 ( 0.198 0.344 -7.297) 7.308 3.754 ( 0.198 0.344 7.297) 7.308 4.021 ( -0.299 -0.517 -0.757) 0.964 4.021 ( -0.299 -0.517 0.757) 0.964 4.285 ( 1.889 3.272 -2.267) 4.406 4.285 ( 1.889 3.272 2.267) 4.406 4.337 ( 3.084 5.341 -3.370) 7.028 4.337 ( 3.084 5.341 3.370) 7.028 4.443 ( 0.871 1.509 -1.120) 2.071 4.443 ( 0.871 1.509 1.120) 2.071 4.750 ( 2.684 4.649 -10.859) 12.113 4.750 ( 2.684 4.649 10.859) 12.113 5.027 ( 1.094 1.895 -9.700) 9.944 5.027 ( 1.094 1.895 9.700) 9.944 5.197 ( 7.728 13.385 -6.914) 16.932 5.197 ( 7.728 13.385 6.914) 16.932 5.700 ( 5.533 9.583 -1.721) 11.198 5.700 ( 5.533 9.583 1.721) 11.198 5.756 ( 6.173 10.691 -1.351) 12.419 5.756 ( 6.173 10.691 1.351) 12.419 5.821 ( 1.040 1.801 -8.898) 9.138 5.821 ( 1.040 1.801 8.898) 9.138 5.931 ( 6.350 10.999 -9.113) 15.631 5.931 ( 6.350 10.999 9.113) 15.631 6.809 ( 2.445 4.234 -2.937) 5.704 6.809 ( 2.445 4.234 2.937) 5.704 7.100 ( 13.160 22.793 -0.421) 26.323 7.100 ( 13.160 22.793 0.421) 26.323 7.670 ( -6.202 -10.742 -9.848) 15.837 7.670 ( -6.202 -10.742 9.848) 15.837 8.539 ( -3.037 -5.260 -3.740) 7.133 8.539 ( -3.037 -5.260 3.740) 7.133 8.790 ( -5.314 -9.204 -0.628) 10.647 8.790 ( -5.314 -9.204 0.628) 10.647 9.330 ( -2.026 -3.509 -2.583) 4.805 9.330 ( -2.026 -3.509 2.583) 4.805 10.242 ( -8.202 -14.206 -3.638) 16.802 10.242 ( -8.202 -14.206 3.638) 16.802 10.469 ( -4.272 -7.400 -15.384) 17.598 10.469 ( -4.272 -7.400 15.384) 17.598 10.733 ( -1.082 -1.875 -4.794) 5.260 10.733 ( -1.082 -1.875 4.794) 5.260 11.129 ( -0.987 -1.709 -4.749) 5.143 11.129 ( -0.987 -1.709 4.749) 5.143 13.746 ( -3.532 -6.117 -12.059) 13.975 13.746 ( -3.532 -6.117 12.059) 13.975 14.255 ( -1.586 -2.746 -9.142) 9.676 14.255 ( -1.586 -2.746 9.142) 9.676 14.484 ( 5.519 9.559 -3.380) 11.544 14.484 ( 5.519 9.559 3.380) 11.544 14.951 ( 0.176 0.304 -1.124) 1.177 14.951 ( 0.176 0.304 1.124) 1.177 15.512 ( 2.738 4.743 -6.455) 8.465 15.512 ( 2.738 4.743 6.455) 8.465 18.420 ( 0.447 0.775 -8.173) 8.222 18.420 ( 0.447 0.775 8.173) 8.222 25.309 ( -2.978 -5.158 -0.109) 5.957 25.309 ( -2.978 -5.158 0.109) 5.957 26.883 ( 1.057 1.830 -0.122) 2.117 26.883 ( 1.057 1.830 0.122) 2.117 26.965 ( 1.502 2.602 -0.148) 3.008 26.965 ( 1.502 2.602 0.148) 3.008 27.245 ( 2.918 5.054 -1.949) 6.153 27.245 ( 2.918 5.054 1.949) 6.153 27.738 ( -4.213 -7.297 -1.187) 8.509 27.738 ( -4.213 -7.297 1.187) 8.509 29.969 ( 7.553 13.082 -9.595) 17.896 29.969 ( 7.553 13.082 9.595) 17.896 30.983 ( -6.164 -10.676 -5.729) 13.594 30.983 ( -6.164 -10.676 5.729) 13.594 ======================= Grid point 266 (40/42) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 1.021 -0.644 -12.563) 12.621 2.082 ( 1.021 -0.644 12.563) 12.621 2.966 ( -2.325 13.591 -28.429) 31.597 2.966 ( -2.325 13.591 28.429) 31.597 3.255 ( 11.047 3.203 -9.779) 15.097 3.255 ( 11.047 3.203 9.779) 15.097 3.671 ( 4.332 6.541 -7.350) 10.751 3.671 ( 4.332 6.541 7.350) 10.751 3.776 ( 0.850 1.833 -4.218) 4.677 3.776 ( 0.850 1.833 4.218) 4.677 3.984 ( -0.750 1.414 -5.546) 5.773 3.984 ( -0.750 1.414 5.546) 5.773 4.270 ( -3.432 -0.211 -3.175) 4.680 4.270 ( -3.432 -0.211 3.175) 4.680 4.403 ( -3.967 7.345 -3.877) 9.204 4.403 ( -3.967 7.345 3.877) 9.204 4.518 ( 4.246 0.634 -4.314) 6.086 4.518 ( 4.246 0.634 4.314) 6.086 4.791 ( 1.494 -0.722 -6.803) 7.002 4.791 ( 1.494 -0.722 6.803) 7.002 5.049 ( 0.408 1.323 -4.861) 5.055 5.049 ( 0.408 1.323 4.861) 5.055 5.399 ( -3.432 15.333 -5.931) 16.794 5.399 ( -3.432 15.333 5.931) 16.794 5.666 ( -12.293 9.124 -2.411) 15.497 5.666 ( -12.293 9.124 2.411) 15.497 5.851 ( -4.245 21.096 -3.432) 21.791 5.851 ( -4.245 21.096 3.432) 21.791 6.043 ( 17.192 -3.726 -4.615) 18.186 6.043 ( 17.192 -3.726 4.615) 18.186 6.522 ( 37.631 5.000 -1.096) 37.978 6.522 ( 37.631 5.000 1.096) 37.978 6.776 ( -2.501 -8.558 -0.502) 8.931 6.776 ( -2.501 -8.558 0.502) 8.931 7.415 ( 2.905 3.686 -3.007) 5.573 7.415 ( 2.905 3.686 3.007) 5.573 7.587 ( 0.564 0.308 -2.012) 2.112 7.587 ( 0.564 0.308 2.012) 2.112 8.272 ( -9.611 -14.055 -3.526) 17.388 8.272 ( -9.611 -14.055 3.526) 17.388 8.668 ( -6.860 2.982 -2.993) 8.056 8.668 ( -6.860 2.982 2.993) 8.056 9.302 ( -0.594 3.993 -8.527) 9.434 9.302 ( -0.594 3.993 8.527) 9.434 9.933 ( -12.665 -3.241 -10.995) 17.082 9.933 ( -12.665 -3.241 10.995) 17.082 10.399 ( 4.601 -11.268 -9.948) 15.720 10.399 ( 4.601 -11.268 9.948) 15.720 10.662 ( -4.083 -0.619 -5.531) 6.903 10.662 ( -4.083 -0.619 5.531) 6.903 11.144 ( 4.292 -4.167 -9.036) 10.836 11.144 ( 4.292 -4.167 9.036) 10.836 13.652 ( 0.032 -5.887 -8.315) 10.188 13.652 ( 0.032 -5.887 8.315) 10.188 14.184 ( -3.389 -0.622 -4.699) 5.827 14.184 ( -3.389 -0.622 4.699) 5.827 14.652 ( 2.896 6.083 -5.067) 8.430 14.652 ( 2.896 6.083 5.067) 8.430 14.950 ( -0.365 1.198 -0.986) 1.595 14.950 ( -0.365 1.198 0.986) 1.595 15.595 ( 2.028 2.441 -3.660) 4.844 15.595 ( 2.028 2.441 3.660) 4.844 18.434 ( 0.537 0.222 -5.773) 5.802 18.434 ( 0.537 0.222 5.773) 5.802 25.232 ( -1.298 -2.607 -1.785) 3.416 25.232 ( -1.298 -2.607 1.785) 3.416 26.921 ( 0.099 3.031 -0.232) 3.042 26.921 ( 0.099 3.031 0.232) 3.042 27.017 ( -0.006 4.431 -0.194) 4.436 27.017 ( -0.006 4.431 0.194) 4.436 27.329 ( 2.573 1.522 -3.023) 4.252 27.329 ( 2.573 1.522 3.023) 4.252 27.605 ( -3.476 -4.335 -2.166) 5.964 27.605 ( -3.476 -4.335 2.166) 5.964 30.180 ( 4.790 6.707 -4.959) 9.619 30.180 ( 4.790 6.707 4.959) 9.619 30.797 ( -3.188 -8.657 -0.860) 9.265 30.797 ( -3.188 -8.657 0.860) 9.265 ======================= Grid point 268 (41/42) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 0.917 -1.589 -10.666) 10.822 2.087 ( 0.917 -1.589 10.666) 10.822 3.013 ( -6.848 11.860 -27.535) 30.753 3.013 ( -6.848 11.860 27.535) 30.753 3.409 ( 2.086 -3.613 -13.033) 13.685 3.409 ( 2.086 -3.613 13.033) 13.685 3.708 ( 1.373 -2.378 -1.452) 3.106 3.708 ( 1.373 -2.378 1.452) 3.106 3.757 ( 0.416 -0.720 -6.134) 6.191 3.757 ( 0.416 -0.720 6.134) 6.191 4.051 ( -3.026 5.241 -0.304) 6.060 4.051 ( -3.026 5.241 0.304) 6.060 4.206 ( -1.169 2.025 -1.482) 2.768 4.206 ( -1.169 2.025 1.482) 2.768 4.403 ( -4.538 7.860 -4.437) 10.103 4.403 ( -4.538 7.860 4.437) 10.103 4.550 ( -0.173 0.299 -3.197) 3.216 4.550 ( -0.173 0.299 3.197) 3.216 4.809 ( 1.584 -2.744 -7.213) 7.878 4.809 ( 1.584 -2.744 7.213) 7.878 5.063 ( -0.360 0.624 -4.402) 4.461 5.063 ( -0.360 0.624 4.402) 4.461 5.434 ( -10.673 18.486 -7.684) 22.687 5.434 ( -10.673 18.486 7.684) 22.687 5.588 ( -5.537 9.589 -1.674) 11.199 5.588 ( -5.537 9.589 1.674) 11.199 5.929 ( -9.946 17.227 -1.967) 19.989 5.929 ( -9.946 17.227 1.967) 19.989 6.288 ( 4.003 -6.933 -4.734) 9.300 6.288 ( 4.003 -6.933 4.734) 9.300 6.566 ( 6.322 -10.950 -0.922) 12.677 6.566 ( 6.322 -10.950 0.922) 12.677 7.224 ( 8.340 -14.445 -1.589) 16.756 7.224 ( 8.340 -14.445 1.589) 16.756 7.311 ( 6.951 -12.040 -1.325) 13.965 7.311 ( 6.951 -12.040 1.325) 13.965 7.444 ( 0.324 -0.561 -7.834) 7.861 7.444 ( 0.324 -0.561 7.834) 7.861 8.139 ( -0.555 0.962 -0.403) 1.181 8.139 ( -0.555 0.962 0.403) 1.181 8.611 ( -5.377 9.313 -0.874) 10.789 8.611 ( -5.377 9.313 0.874) 10.789 9.338 ( -4.619 8.000 -11.692) 14.901 9.338 ( -4.619 8.000 11.692) 14.901 9.792 ( -2.067 3.580 -13.657) 14.269 9.792 ( -2.067 3.580 13.657) 14.269 10.378 ( 5.331 -9.233 -0.357) 10.667 10.378 ( 5.331 -9.233 0.357) 10.667 10.618 ( 0.122 -0.211 -2.523) 2.534 10.618 ( 0.122 -0.211 2.523) 2.534 11.164 ( 3.495 -6.054 -9.650) 11.916 11.164 ( 3.495 -6.054 9.650) 11.916 13.623 ( 2.882 -4.992 -4.666) 7.416 13.623 ( 2.882 -4.992 4.667) 7.416 14.146 ( -0.482 0.835 -2.220) 2.420 14.146 ( -0.482 0.835 2.220) 2.420 14.705 ( -2.182 3.779 -4.859) 6.531 14.705 ( -2.182 3.779 4.859) 6.531 14.959 ( -0.382 0.662 -1.523) 1.704 14.959 ( -0.382 0.662 1.523) 1.704 15.626 ( -0.604 1.046 -0.090) 1.211 15.626 ( -0.604 1.046 0.090) 1.211 18.441 ( 0.172 -0.298 -3.906) 3.921 18.441 ( 0.172 -0.298 3.906) 3.921 25.208 ( 0.617 -1.069 -2.232) 2.551 25.208 ( 0.617 -1.069 2.232) 2.551 26.939 ( -1.600 2.772 -0.177) 3.206 26.939 ( -1.600 2.772 0.177) 3.206 27.042 ( -2.759 4.779 -0.230) 5.523 27.042 ( -2.759 4.779 0.230) 5.523 27.361 ( 1.623 -2.812 -3.094) 4.485 27.361 ( 1.623 -2.812 3.094) 4.485 27.547 ( -0.182 0.315 -1.428) 1.474 27.547 ( -0.182 0.315 1.428) 1.474 30.263 ( -1.506 2.608 -5.813) 6.547 30.263 ( -1.506 2.608 5.813) 6.547 30.717 ( 3.490 -6.046 -4.589) 8.354 30.717 ( 3.490 -6.046 4.589) 8.354 ======================= Grid point 288 (42/42) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -0.244 -0.423 -4.882) 4.907 2.069 ( -0.244 -0.423 4.882) 4.907 3.198 ( 4.129 7.151 -36.315) 37.242 3.198 ( 4.129 7.151 36.315) 37.242 3.308 ( 1.233 2.135 -8.990) 9.322 3.308 ( 1.233 2.135 8.990) 9.322 3.680 ( -1.627 -2.818 -8.254) 8.872 3.680 ( -1.627 -2.818 8.254) 8.872 3.752 ( -0.848 -1.469 -3.467) 3.859 3.752 ( -0.848 -1.469 3.467) 3.859 4.097 ( 3.093 5.358 -2.759) 6.774 4.097 ( 3.093 5.358 2.759) 6.774 4.234 ( -1.255 -2.174 -0.687) 2.603 4.234 ( -1.255 -2.174 0.687) 2.603 4.507 ( 1.118 1.937 -6.234) 6.623 4.507 ( 1.118 1.937 6.234) 6.623 4.535 ( 0.504 0.872 -4.915) 5.017 4.535 ( 0.504 0.872 4.915) 5.017 4.773 ( -0.220 -0.381 -5.092) 5.111 4.773 ( -0.220 -0.381 5.092) 5.111 5.068 ( 0.288 0.498 -5.760) 5.789 5.068 ( 0.288 0.498 5.760) 5.789 5.622 ( 1.541 2.669 -0.766) 3.176 5.622 ( 1.541 2.669 0.766) 3.176 5.824 ( 4.086 7.078 -1.963) 8.405 5.824 ( 4.086 7.078 1.963) 8.405 6.033 ( 5.452 9.443 -2.832) 11.265 6.033 ( 5.452 9.443 2.832) 11.265 6.380 ( 0.789 1.367 -1.846) 2.429 6.380 ( 0.789 1.367 1.846) 2.429 6.517 ( 1.534 2.656 -2.041) 3.684 6.517 ( 1.534 2.656 2.041) 3.684 6.676 ( 8.158 14.130 -1.168) 16.358 6.676 ( 8.158 14.130 1.168) 16.358 7.292 ( -16.103 -27.892 -0.925) 32.220 7.292 ( -16.103 -27.892 0.925) 32.220 7.444 ( 0.325 0.563 -8.300) 8.325 7.444 ( 0.325 0.563 8.300) 8.325 8.156 ( 0.323 0.560 -0.739) 0.982 8.156 ( 0.323 0.560 0.739) 0.982 8.719 ( 0.850 1.472 -1.761) 2.447 8.719 ( 0.850 1.472 1.761) 2.447 9.449 ( 4.550 7.881 -1.737) 9.264 9.449 ( 4.550 7.881 1.737) 9.264 9.833 ( -3.536 -6.125 -14.201) 15.865 9.833 ( -3.536 -6.125 14.201) 15.865 10.258 ( -1.289 -2.232 -5.633) 6.195 10.258 ( -1.289 -2.232 5.633) 6.195 10.624 ( -1.204 -2.085 -3.233) 4.031 10.624 ( -1.204 -2.085 3.233) 4.031 11.090 ( -0.662 -1.147 -11.940) 12.013 11.090 ( -0.662 -1.147 11.940) 12.013 13.569 ( -1.185 -2.052 -3.473) 4.204 13.569 ( -1.185 -2.052 3.473) 4.204 14.148 ( -0.920 -1.593 -0.895) 2.045 14.148 ( -0.920 -1.593 0.895) 2.045 14.763 ( 2.094 3.627 -0.284) 4.198 14.763 ( 2.094 3.627 0.284) 4.198 14.952 ( -0.332 -0.576 -4.001) 4.056 14.952 ( -0.332 -0.576 4.001) 4.056 15.640 ( 0.810 1.403 -1.327) 2.094 15.640 ( 0.810 1.403 1.327) 2.094 18.437 ( 0.025 0.044 -2.361) 2.362 18.437 ( 0.025 0.044 2.361) 2.362 25.196 ( -0.502 -0.870 -0.817) 1.295 25.196 ( -0.502 -0.870 0.817) 1.295 26.973 ( 0.901 1.561 -0.208) 1.814 26.973 ( 0.901 1.561 0.208) 1.814 27.100 ( 1.668 2.890 -0.206) 3.343 27.100 ( 1.668 2.890 0.206) 3.343 27.321 ( -0.862 -1.493 -2.998) 3.458 27.321 ( -0.862 -1.493 2.998) 3.458 27.555 ( -0.455 -0.789 -1.224) 1.526 27.555 ( -0.455 -0.789 1.224) 1.526 30.295 ( 2.285 3.957 -0.291) 4.578 30.295 ( 2.285 3.957 0.291) 4.578 30.644 ( -2.989 -5.177 -5.091) 7.852 30.644 ( -2.989 -5.177 5.091) 7.852 =================== 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 3/31200 10.0 698.326 698.326 958.204 -0.000 0.000 -0.000 3/31200 20.0 90.272 90.272 112.497 -0.000 0.000 -0.000 3/31200 30.0 37.740 37.740 44.126 -0.000 0.000 -0.000 3/31200 40.0 22.739 22.739 25.969 -0.000 -0.000 -0.000 3/31200 50.0 16.050 16.050 18.159 -0.000 -0.000 -0.000 3/31200 60.0 12.419 12.419 13.933 -0.000 -0.000 -0.000 3/31200 70.0 10.189 10.189 11.318 -0.000 -0.000 -0.000 3/31200 80.0 8.693 8.693 9.556 -0.000 -0.000 -0.000 3/31200 90.0 7.619 7.619 8.298 -0.000 -0.000 -0.000 3/31200 100.0 6.808 6.808 7.359 -0.000 -0.000 -0.000 3/31200 110.0 6.170 6.170 6.634 -0.000 -0.000 -0.000 3/31200 120.0 5.654 5.654 6.058 -0.000 -0.000 -0.000 3/31200 130.0 5.225 5.225 5.589 -0.000 -0.000 -0.000 3/31200 140.0 4.862 4.862 5.198 -0.000 -0.000 -0.000 3/31200 150.0 4.550 4.550 4.867 -0.000 -0.000 -0.000 3/31200 160.0 4.279 4.279 4.582 -0.000 -0.000 -0.000 3/31200 170.0 4.041 4.041 4.333 -0.000 -0.000 -0.000 3/31200 180.0 3.829 3.829 4.113 -0.000 -0.000 -0.000 3/31200 190.0 3.640 3.640 3.918 -0.000 -0.000 -0.000 3/31200 200.0 3.470 3.470 3.742 -0.000 -0.000 -0.000 3/31200 210.0 3.316 3.316 3.583 -0.000 -0.000 -0.000 3/31200 220.0 3.176 3.176 3.437 -0.000 -0.000 -0.000 3/31200 230.0 3.048 3.048 3.305 -0.000 -0.000 -0.000 3/31200 240.0 2.931 2.931 3.182 -0.000 -0.000 -0.000 3/31200 250.0 2.823 2.823 3.069 -0.000 -0.000 -0.000 3/31200 260.0 2.723 2.723 2.964 -0.000 -0.000 -0.000 3/31200 270.0 2.630 2.630 2.867 -0.000 -0.000 -0.000 3/31200 280.0 2.543 2.543 2.775 -0.000 -0.000 -0.000 3/31200 290.0 2.463 2.463 2.690 -0.000 -0.000 -0.000 3/31200 300.0 2.388 2.388 2.610 -0.000 -0.000 -0.000 3/31200 310.0 2.317 2.317 2.535 -0.000 -0.000 -0.000 3/31200 320.0 2.251 2.251 2.464 -0.000 -0.000 -0.000 3/31200 330.0 2.188 2.188 2.396 -0.000 -0.000 -0.000 3/31200 340.0 2.129 2.129 2.333 -0.000 -0.000 -0.000 3/31200 350.0 2.073 2.073 2.273 -0.000 -0.000 -0.000 3/31200 360.0 2.021 2.021 2.216 -0.000 -0.000 -0.000 3/31200 370.0 1.971 1.971 2.162 -0.000 -0.000 -0.000 3/31200 380.0 1.923 1.923 2.110 -0.000 -0.000 -0.000 3/31200 390.0 1.878 1.878 2.061 -0.000 -0.000 -0.000 3/31200 400.0 1.835 1.835 2.014 -0.000 -0.000 -0.000 3/31200 410.0 1.793 1.793 1.969 -0.000 -0.000 -0.000 3/31200 420.0 1.754 1.754 1.926 -0.000 -0.000 -0.000 3/31200 430.0 1.716 1.716 1.885 -0.000 -0.000 -0.000 3/31200 440.0 1.680 1.680 1.846 -0.000 -0.000 -0.000 3/31200 450.0 1.646 1.646 1.808 -0.000 -0.000 -0.000 3/31200 460.0 1.613 1.613 1.772 -0.000 -0.000 -0.000 3/31200 470.0 1.581 1.581 1.737 -0.000 -0.000 -0.000 3/31200 480.0 1.551 1.551 1.703 -0.000 -0.000 -0.000 3/31200 490.0 1.521 1.521 1.671 -0.000 -0.000 -0.000 3/31200 500.0 1.493 1.493 1.640 -0.000 -0.000 -0.000 3/31200 510.0 1.466 1.466 1.610 -0.000 -0.000 -0.000 3/31200 520.0 1.439 1.439 1.581 -0.000 -0.000 -0.000 3/31200 530.0 1.414 1.414 1.553 -0.000 -0.000 -0.000 3/31200 540.0 1.390 1.390 1.526 -0.000 -0.000 -0.000 3/31200 550.0 1.366 1.366 1.500 -0.000 -0.000 -0.000 3/31200 560.0 1.343 1.343 1.475 -0.000 -0.000 -0.000 3/31200 570.0 1.321 1.321 1.451 -0.000 -0.000 -0.000 3/31200 580.0 1.300 1.300 1.427 -0.000 -0.000 -0.000 3/31200 590.0 1.279 1.279 1.405 -0.000 -0.000 -0.000 3/31200 600.0 1.259 1.259 1.383 -0.000 -0.000 -0.000 3/31200 610.0 1.240 1.240 1.361 -0.000 -0.000 -0.000 3/31200 620.0 1.221 1.221 1.340 -0.000 -0.000 -0.000 3/31200 630.0 1.202 1.202 1.320 -0.000 -0.000 -0.000 3/31200 640.0 1.185 1.185 1.301 -0.000 -0.000 -0.000 3/31200 650.0 1.167 1.167 1.282 -0.000 -0.000 -0.000 3/31200 660.0 1.151 1.151 1.263 -0.000 -0.000 -0.000 3/31200 670.0 1.134 1.134 1.245 -0.000 -0.000 -0.000 3/31200 680.0 1.119 1.119 1.228 -0.000 -0.000 -0.000 3/31200 690.0 1.103 1.103 1.211 -0.000 -0.000 -0.000 3/31200 700.0 1.088 1.088 1.195 -0.000 -0.000 -0.000 3/31200 710.0 1.074 1.074 1.178 -0.000 -0.000 -0.000 3/31200 720.0 1.059 1.059 1.163 -0.000 -0.000 -0.000 3/31200 730.0 1.046 1.046 1.148 -0.000 -0.000 -0.000 3/31200 740.0 1.032 1.032 1.133 -0.000 -0.000 -0.000 3/31200 750.0 1.019 1.019 1.118 -0.000 -0.000 -0.000 3/31200 760.0 1.006 1.006 1.104 -0.000 -0.000 -0.000 3/31200 770.0 0.994 0.994 1.090 -0.000 -0.000 -0.000 3/31200 780.0 0.981 0.981 1.077 -0.000 -0.000 -0.000 3/31200 790.0 0.970 0.970 1.064 -0.000 -0.000 -0.000 3/31200 800.0 0.958 0.958 1.051 -0.000 -0.000 -0.000 3/31200 810.0 0.947 0.947 1.039 -0.000 -0.000 -0.000 3/31200 820.0 0.936 0.936 1.026 -0.000 -0.000 -0.000 3/31200 830.0 0.925 0.925 1.014 -0.000 -0.000 -0.000 3/31200 840.0 0.914 0.914 1.003 -0.000 -0.000 -0.000 3/31200 850.0 0.904 0.904 0.991 -0.000 -0.000 -0.000 3/31200 860.0 0.894 0.894 0.980 -0.000 -0.000 -0.000 3/31200 870.0 0.884 0.884 0.969 -0.000 -0.000 -0.000 3/31200 880.0 0.874 0.874 0.959 -0.000 -0.000 -0.000 3/31200 890.0 0.865 0.865 0.948 -0.000 -0.000 -0.000 3/31200 900.0 0.855 0.855 0.938 -0.000 -0.000 -0.000 3/31200 910.0 0.846 0.846 0.928 -0.000 -0.000 -0.000 3/31200 920.0 0.837 0.837 0.918 -0.000 -0.000 -0.000 3/31200 930.0 0.829 0.829 0.909 -0.000 -0.000 -0.000 3/31200 940.0 0.820 0.820 0.899 -0.000 -0.000 -0.000 3/31200 950.0 0.812 0.812 0.890 -0.000 -0.000 -0.000 3/31200 960.0 0.804 0.804 0.881 -0.000 -0.000 -0.000 3/31200 970.0 0.796 0.796 0.872 -0.000 -0.000 -0.000 3/31200 980.0 0.788 0.788 0.864 -0.000 -0.000 -0.000 3/31200 990.0 0.780 0.780 0.855 -0.000 -0.000 -0.000 3/31200 1000.0 0.772 0.772 0.847 -0.000 -0.000 -0.000 3/31200 Thermal conductivity related properties were written into "kappa-m10104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:38:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|