----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:01:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.678864369999999 5.772050090000000 6.816896229999999 b 2.678864369999999 -5.772050090000000 6.816896229999999 c 2.678864369999999 5.772050090000000 -6.816896229999999 Atomic positions (fractional): *1 S 0.98486124998225 0.58541469783303 0.86633175697708 32.065 2 S 0.51513875001775 0.38147050699483 0.60055344785079 32.065 3 S 0.78091705914405 0.91458530216697 0.39944655214921 32.065 4 S 0.71908294085595 0.11852949300517 0.13366824302292 32.065 5 S 0.01513875001775 0.41458530216697 0.13366824302292 32.065 6 S 0.48486124998225 0.61852949300517 0.39944655214921 32.065 7 S 0.28091705914405 0.88147050699483 0.86633175697708 32.065 8 S 0.21908294085595 0.08541469783303 0.60055344785079 32.065 *9 Cu 0.47939131848113 0.25000000000000 0.22939131848113 63.546 10 Cu 0.02060868151887 0.25000000000000 0.77060868151887 63.546 11 Cu 0.52060868151887 0.75000000000000 0.77060868151887 63.546 12 Cu 0.97939131848113 0.75000000000000 0.22939131848113 63.546 *13 Rb 0.37571328249397 0.73053609610105 0.10624937859502 85.468 14 Rb 0.12428671750603 0.23053609610105 0.35482281360708 85.468 15 Rb 0.87571328249397 0.76946390389895 0.64517718639292 85.468 16 Rb 0.62428671750603 0.26946390389895 0.89375062140498 85.468 *17 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 18 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.357728739999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.544100179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.633792459999999 Atomic positions (fractional): *1 S 0.23344260241393 0.63288915456315 0.35197209541910 32.065 > 1 2 S 0.23344260241393 0.36711084543685 0.14802790458090 32.065 > 2 3 S 0.76655739758607 0.63288915456315 0.14802790458090 32.065 > 3 4 S 0.76655739758607 0.36711084543685 0.35197209541910 32.065 > 4 5 S 0.76655739758607 0.36711084543685 0.64802790458090 32.065 > 5 6 S 0.76655739758607 0.63288915456315 0.85197209541910 32.065 > 6 7 S 0.23344260241393 0.63288915456315 0.64802790458090 32.065 > 7 8 S 0.23344260241393 0.36711084543685 0.85197209541910 32.065 > 8 9 S 0.73344260241393 0.13288915456315 0.85197209541910 32.065 > 1 10 S 0.73344260241393 0.86711084543685 0.64802790458090 32.065 > 2 11 S 0.26655739758607 0.13288915456315 0.64802790458090 32.065 > 3 12 S 0.26655739758607 0.86711084543685 0.85197209541910 32.065 > 4 13 S 0.26655739758607 0.86711084543685 0.14802790458090 32.065 > 5 14 S 0.26655739758607 0.13288915456315 0.35197209541910 32.065 > 6 15 S 0.73344260241393 0.13288915456315 0.14802790458090 32.065 > 7 16 S 0.73344260241393 0.86711084543685 0.35197209541910 32.065 > 8 *17 Cu 0.50000000000000 0.72939131848113 0.75000000000000 63.546 > 9 18 Cu 0.50000000000000 0.27060868151887 0.75000000000000 63.546 > 10 19 Cu 0.50000000000000 0.27060868151887 0.25000000000000 63.546 > 11 20 Cu 0.50000000000000 0.72939131848113 0.25000000000000 63.546 > 12 21 Cu 0.00000000000000 0.22939131848113 0.25000000000000 63.546 > 9 22 Cu 0.00000000000000 0.77060868151887 0.25000000000000 63.546 > 10 23 Cu 0.00000000000000 0.77060868151887 0.75000000000000 63.546 > 11 24 Cu 0.00000000000000 0.22939131848113 0.75000000000000 63.546 > 12 *25 Rb 0.73053609610105 0.37571328249397 0.00000000000000 85.468 > 13 26 Rb 0.23053609610105 0.12428671750603 0.00000000000000 85.468 > 14 27 Rb 0.76946390389895 0.87571328249397 0.00000000000000 85.468 > 15 28 Rb 0.26946390389895 0.62428671750603 0.00000000000000 85.468 > 16 29 Rb 0.23053609610105 0.87571328249397 0.50000000000000 85.468 > 13 30 Rb 0.73053609610105 0.62428671750603 0.50000000000000 85.468 > 14 31 Rb 0.26946390389895 0.37571328249397 0.50000000000000 85.468 > 15 32 Rb 0.76946390389895 0.12428671750603 0.50000000000000 85.468 > 16 *33 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 17 34 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 18 35 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 17 36 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.073186219999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.544100179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.633792459999999 Atomic positions (fractional): *1 S 0.07781420080464 0.63288915456315 0.35197209541910 32.065 > 1 2 S 0.41114753413798 0.63288915456315 0.35197209541910 32.065 > 1 3 S 0.74448086747131 0.63288915456315 0.35197209541910 32.065 > 1 4 S 0.07781420080464 0.36711084543685 0.14802790458090 32.065 > 2 5 S 0.41114753413798 0.36711084543685 0.14802790458090 32.065 > 2 6 S 0.74448086747131 0.36711084543685 0.14802790458090 32.065 > 2 7 S 0.25551913252869 0.63288915456315 0.14802790458090 32.065 > 3 8 S 0.58885246586202 0.63288915456315 0.14802790458090 32.065 > 3 9 S 0.92218579919536 0.63288915456315 0.14802790458090 32.065 > 3 10 S 0.25551913252869 0.36711084543685 0.35197209541910 32.065 > 4 11 S 0.58885246586202 0.36711084543685 0.35197209541910 32.065 > 4 12 S 0.92218579919536 0.36711084543685 0.35197209541910 32.065 > 4 13 S 0.25551913252869 0.36711084543685 0.64802790458090 32.065 > 5 14 S 0.58885246586202 0.36711084543685 0.64802790458090 32.065 > 5 15 S 0.92218579919536 0.36711084543685 0.64802790458090 32.065 > 5 16 S 0.25551913252869 0.63288915456315 0.85197209541910 32.065 > 6 17 S 0.58885246586202 0.63288915456315 0.85197209541910 32.065 > 6 18 S 0.92218579919536 0.63288915456315 0.85197209541910 32.065 > 6 19 S 0.07781420080464 0.63288915456315 0.64802790458090 32.065 > 7 20 S 0.41114753413798 0.63288915456315 0.64802790458090 32.065 > 7 21 S 0.74448086747131 0.63288915456315 0.64802790458090 32.065 > 7 22 S 0.07781420080464 0.36711084543685 0.85197209541910 32.065 > 8 23 S 0.41114753413798 0.36711084543685 0.85197209541910 32.065 > 8 24 S 0.74448086747131 0.36711084543685 0.85197209541910 32.065 > 8 25 S 0.24448086747131 0.13288915456315 0.85197209541910 32.065 > 1 26 S 0.57781420080464 0.13288915456315 0.85197209541910 32.065 > 1 27 S 0.91114753413798 0.13288915456315 0.85197209541910 32.065 > 1 28 S 0.24448086747131 0.86711084543685 0.64802790458090 32.065 > 2 29 S 0.57781420080464 0.86711084543685 0.64802790458090 32.065 > 2 30 S 0.91114753413798 0.86711084543685 0.64802790458090 32.065 > 2 31 S 0.08885246586202 0.13288915456315 0.64802790458090 32.065 > 3 32 S 0.42218579919536 0.13288915456315 0.64802790458090 32.065 > 3 33 S 0.75551913252869 0.13288915456315 0.64802790458090 32.065 > 3 34 S 0.08885246586202 0.86711084543685 0.85197209541910 32.065 > 4 35 S 0.42218579919536 0.86711084543685 0.85197209541910 32.065 > 4 36 S 0.75551913252869 0.86711084543685 0.85197209541910 32.065 > 4 37 S 0.08885246586202 0.86711084543685 0.14802790458090 32.065 > 5 38 S 0.42218579919536 0.86711084543685 0.14802790458090 32.065 > 5 39 S 0.75551913252869 0.86711084543685 0.14802790458090 32.065 > 5 40 S 0.08885246586202 0.13288915456315 0.35197209541910 32.065 > 6 41 S 0.42218579919536 0.13288915456315 0.35197209541910 32.065 > 6 42 S 0.75551913252869 0.13288915456315 0.35197209541910 32.065 > 6 43 S 0.24448086747131 0.13288915456315 0.14802790458090 32.065 > 7 44 S 0.57781420080464 0.13288915456315 0.14802790458090 32.065 > 7 45 S 0.91114753413798 0.13288915456315 0.14802790458090 32.065 > 7 46 S 0.24448086747131 0.86711084543685 0.35197209541910 32.065 > 8 47 S 0.57781420080464 0.86711084543685 0.35197209541910 32.065 > 8 48 S 0.91114753413798 0.86711084543685 0.35197209541910 32.065 > 8 *49 Cu 0.16666666666667 0.72939131848113 0.75000000000000 63.546 > 9 50 Cu 0.50000000000000 0.72939131848113 0.75000000000000 63.546 > 9 51 Cu 0.83333333333333 0.72939131848113 0.75000000000000 63.546 > 9 52 Cu 0.16666666666667 0.27060868151887 0.75000000000000 63.546 > 10 53 Cu 0.50000000000000 0.27060868151887 0.75000000000000 63.546 > 10 54 Cu 0.83333333333333 0.27060868151887 0.75000000000000 63.546 > 10 55 Cu 0.16666666666667 0.27060868151887 0.25000000000000 63.546 > 11 56 Cu 0.50000000000000 0.27060868151887 0.25000000000000 63.546 > 11 57 Cu 0.83333333333333 0.27060868151887 0.25000000000000 63.546 > 11 58 Cu 0.16666666666667 0.72939131848113 0.25000000000000 63.546 > 12 59 Cu 0.50000000000000 0.72939131848113 0.25000000000000 63.546 > 12 60 Cu 0.83333333333333 0.72939131848113 0.25000000000000 63.546 > 12 61 Cu 0.00000000000000 0.22939131848113 0.25000000000000 63.546 > 9 62 Cu 0.33333333333333 0.22939131848113 0.25000000000000 63.546 > 9 63 Cu 0.66666666666667 0.22939131848113 0.25000000000000 63.546 > 9 64 Cu 0.00000000000000 0.77060868151887 0.25000000000000 63.546 > 10 65 Cu 0.33333333333333 0.77060868151887 0.25000000000000 63.546 > 10 66 Cu 0.66666666666667 0.77060868151887 0.25000000000000 63.546 > 10 67 Cu 0.00000000000000 0.77060868151887 0.75000000000000 63.546 > 11 68 Cu 0.33333333333333 0.77060868151887 0.75000000000000 63.546 > 11 69 Cu 0.66666666666667 0.77060868151887 0.75000000000000 63.546 > 11 70 Cu 0.00000000000000 0.22939131848113 0.75000000000000 63.546 > 12 71 Cu 0.33333333333333 0.22939131848113 0.75000000000000 63.546 > 12 72 Cu 0.66666666666667 0.22939131848113 0.75000000000000 63.546 > 12 *73 Rb 0.24351203203368 0.37571328249397 0.00000000000000 85.468 > 13 74 Rb 0.57684536536702 0.37571328249397 0.00000000000000 85.468 > 13 75 Rb 0.91017869870035 0.37571328249397 0.00000000000000 85.468 > 13 76 Rb 0.07684536536702 0.12428671750603 0.00000000000000 85.468 > 14 77 Rb 0.41017869870035 0.12428671750603 0.00000000000000 85.468 > 14 78 Rb 0.74351203203368 0.12428671750603 0.00000000000000 85.468 > 14 79 Rb 0.25648796796632 0.87571328249397 0.00000000000000 85.468 > 15 80 Rb 0.58982130129965 0.87571328249397 0.00000000000000 85.468 > 15 81 Rb 0.92315463463298 0.87571328249397 0.00000000000000 85.468 > 15 82 Rb 0.08982130129965 0.62428671750603 0.00000000000000 85.468 > 16 83 Rb 0.42315463463298 0.62428671750603 0.00000000000000 85.468 > 16 84 Rb 0.75648796796632 0.62428671750603 0.00000000000000 85.468 > 16 85 Rb 0.07684536536702 0.87571328249397 0.50000000000000 85.468 > 13 86 Rb 0.41017869870035 0.87571328249397 0.50000000000000 85.468 > 13 87 Rb 0.74351203203368 0.87571328249397 0.50000000000000 85.468 > 13 88 Rb 0.24351203203368 0.62428671750603 0.50000000000000 85.468 > 14 89 Rb 0.57684536536702 0.62428671750603 0.50000000000000 85.468 > 14 90 Rb 0.91017869870035 0.62428671750603 0.50000000000000 85.468 > 14 91 Rb 0.08982130129965 0.37571328249397 0.50000000000000 85.468 > 15 92 Rb 0.42315463463298 0.37571328249397 0.50000000000000 85.468 > 15 93 Rb 0.75648796796632 0.37571328249397 0.50000000000000 85.468 > 15 94 Rb 0.25648796796632 0.12428671750603 0.50000000000000 85.468 > 16 95 Rb 0.58982130129965 0.12428671750603 0.50000000000000 85.468 > 16 96 Rb 0.92315463463298 0.12428671750603 0.50000000000000 85.468 > 16 *97 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 17 98 Sn 0.33333333333333 0.50000000000000 0.25000000000000 118.710 > 17 99 Sn 0.66666666666667 0.50000000000000 0.25000000000000 118.710 > 17 100 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 18 101 Sn 0.33333333333333 0.50000000000000 0.75000000000000 118.710 > 18 102 Sn 0.66666666666667 0.50000000000000 0.75000000000000 118.710 > 18 103 Sn 0.16666666666667 0.00000000000000 0.75000000000000 118.710 > 17 104 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 17 105 Sn 0.83333333333333 0.00000000000000 0.75000000000000 118.710 > 17 106 Sn 0.16666666666667 0.00000000000000 0.25000000000000 118.710 > 18 107 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 18 108 Sn 0.83333333333333 0.00000000000000 0.25000000000000 118.710 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8548610 0.0000000 0.0000000 0.0000000 7.6695771 0.0000000 0.0000000 0.0000000 5.1923759 -------------------------- Born effective charges -------------------------- 1 S -1.5906957 -0.1495535 -0.6457448 -0.2802880 -2.2019354 -0.4378349 -0.2582260 -0.1120144 -1.5394473 2 S -1.5906957 0.1495535 0.6457448 0.2802880 -2.2019354 -0.4378349 0.2582260 -0.1120144 -1.5394473 3 S -1.5906957 0.1495535 -0.6457448 0.2802880 -2.2019354 0.4378349 -0.2582260 0.1120144 -1.5394473 4 S -1.5906957 -0.1495535 0.6457448 -0.2802880 -2.2019354 0.4378349 0.2582260 0.1120144 -1.5394473 5 S -1.5906957 -0.1495535 -0.6457448 -0.2802880 -2.2019354 -0.4378349 -0.2582260 -0.1120144 -1.5394473 6 S -1.5906957 0.1495535 0.6457448 0.2802880 -2.2019354 -0.4378349 0.2582260 -0.1120144 -1.5394473 7 S -1.5906957 -0.1495535 0.6457448 -0.2802880 -2.2019354 0.4378349 0.2582260 0.1120144 -1.5394473 8 S -1.5906957 0.1495535 -0.6457448 0.2802880 -2.2019354 0.4378349 -0.2582260 0.1120144 -1.5394473 9 Cu 0.8309966 0.0000000 -0.1742676 0.0000000 1.0341814 0.0000000 0.0988632 0.0000000 0.4909719 10 Cu 0.8309966 0.0000000 0.1742676 0.0000000 1.0341814 0.0000000 -0.0988632 0.0000000 0.4909719 11 Cu 0.8309966 0.0000000 -0.1742676 0.0000000 1.0341814 0.0000000 0.0988632 0.0000000 0.4909719 12 Cu 0.8309966 0.0000000 0.1742676 0.0000000 1.0341814 0.0000000 -0.0988632 0.0000000 0.4909719 13 Rb 1.1977974 0.2042368 0.0000000 -0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 14 Rb 1.1977974 -0.2042368 0.0000000 0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 15 Rb 1.1977974 -0.2042368 0.0000000 0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 16 Rb 1.1977974 0.2042368 0.0000000 -0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 17 Sn 2.3051947 0.0000000 0.0000000 0.0000000 4.3014049 0.0000000 0.0000000 0.0000000 1.6259225 18 Sn 2.3051947 0.0000000 0.0000000 0.0000000 4.3014049 0.0000000 0.0000000 0.0000000 1.6259225 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 10233/10233 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1214 Number of blocks in projector: 1214 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 244 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 170 Use standard eigh solver. Tree of FC basis block matrices: - (1214, 1192), data: False |-- (170, 166), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (224, 222), data: True |-- (236, 232), data: True |-- (244, 240), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 1.383 Solver_block: 200 / 320 - Time: 1.648 Solver_block: 300 / 320 - Time: 1.442 Solver_block: 320 / 320 - Time: 0.376 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.891 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 10233/10233 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1214 Number of blocks in projector: 1214 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 244 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 170 Use standard eigh solver. Tree of FC basis block matrices: - (1214, 1192), data: False |-- (170, 166), data: True |-- (170, 166), data: True |-- (170, 166), data: True |-- (224, 222), data: True |-- (236, 232), data: True |-- (244, 240), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:02:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:02:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.678864369999999 5.772050090000000 6.816896229999999 b 2.678864369999999 -5.772050090000000 6.816896229999999 c 2.678864369999999 5.772050090000000 -6.816896229999999 Atomic positions (fractional): 1 S 0.98486124998225 0.58541469783303 0.86633175697708 32.065 2 S 0.51513875001775 0.38147050699483 0.60055344785079 32.065 3 S 0.78091705914405 0.91458530216697 0.39944655214921 32.065 4 S 0.71908294085595 0.11852949300517 0.13366824302292 32.065 5 S 0.01513875001775 0.41458530216697 0.13366824302292 32.065 6 S 0.48486124998225 0.61852949300517 0.39944655214921 32.065 7 S 0.28091705914405 0.88147050699483 0.86633175697708 32.065 8 S 0.21908294085595 0.08541469783303 0.60055344785079 32.065 9 Cu 0.47939131848113 0.25000000000000 0.22939131848113 63.546 10 Cu 0.02060868151887 0.25000000000000 0.77060868151887 63.546 11 Cu 0.52060868151887 0.75000000000000 0.77060868151887 63.546 12 Cu 0.97939131848113 0.75000000000000 0.22939131848113 63.546 13 Rb 0.37571328249397 0.73053609610105 0.10624937859502 85.468 14 Rb 0.12428671750603 0.23053609610105 0.35482281360708 85.468 15 Rb 0.87571328249397 0.76946390389895 0.64517718639292 85.468 16 Rb 0.62428671750603 0.26946390389895 0.89375062140498 85.468 17 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 18 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.073186219999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.544100179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.633792459999999 Atomic positions (fractional): 1 S 0.07781420080464 0.63288915456315 0.35197209541910 32.065 > 1 2 S 0.41114753413798 0.63288915456315 0.35197209541910 32.065 > 1 3 S 0.74448086747131 0.63288915456315 0.35197209541910 32.065 > 1 4 S 0.07781420080464 0.36711084543685 0.14802790458090 32.065 > 4 5 S 0.41114753413798 0.36711084543685 0.14802790458090 32.065 > 4 6 S 0.74448086747131 0.36711084543685 0.14802790458090 32.065 > 4 7 S 0.25551913252869 0.63288915456315 0.14802790458090 32.065 > 7 8 S 0.58885246586202 0.63288915456315 0.14802790458090 32.065 > 7 9 S 0.92218579919536 0.63288915456315 0.14802790458090 32.065 > 7 10 S 0.25551913252869 0.36711084543685 0.35197209541910 32.065 > 10 11 S 0.58885246586202 0.36711084543685 0.35197209541910 32.065 > 10 12 S 0.92218579919536 0.36711084543685 0.35197209541910 32.065 > 10 13 S 0.25551913252869 0.36711084543685 0.64802790458090 32.065 > 13 14 S 0.58885246586202 0.36711084543685 0.64802790458090 32.065 > 13 15 S 0.92218579919536 0.36711084543685 0.64802790458090 32.065 > 13 16 S 0.25551913252869 0.63288915456315 0.85197209541910 32.065 > 16 17 S 0.58885246586202 0.63288915456315 0.85197209541910 32.065 > 16 18 S 0.92218579919536 0.63288915456315 0.85197209541910 32.065 > 16 19 S 0.07781420080464 0.63288915456315 0.64802790458090 32.065 > 19 20 S 0.41114753413798 0.63288915456315 0.64802790458090 32.065 > 19 21 S 0.74448086747131 0.63288915456315 0.64802790458090 32.065 > 19 22 S 0.07781420080464 0.36711084543685 0.85197209541910 32.065 > 22 23 S 0.41114753413798 0.36711084543685 0.85197209541910 32.065 > 22 24 S 0.74448086747131 0.36711084543685 0.85197209541910 32.065 > 22 25 S 0.24448086747131 0.13288915456315 0.85197209541910 32.065 > 1 26 S 0.57781420080464 0.13288915456315 0.85197209541910 32.065 > 1 27 S 0.91114753413798 0.13288915456315 0.85197209541910 32.065 > 1 28 S 0.24448086747131 0.86711084543685 0.64802790458090 32.065 > 4 29 S 0.57781420080464 0.86711084543685 0.64802790458090 32.065 > 4 30 S 0.91114753413798 0.86711084543685 0.64802790458090 32.065 > 4 31 S 0.08885246586202 0.13288915456315 0.64802790458090 32.065 > 7 32 S 0.42218579919536 0.13288915456315 0.64802790458090 32.065 > 7 33 S 0.75551913252869 0.13288915456315 0.64802790458090 32.065 > 7 34 S 0.08885246586202 0.86711084543685 0.85197209541910 32.065 > 10 35 S 0.42218579919536 0.86711084543685 0.85197209541910 32.065 > 10 36 S 0.75551913252869 0.86711084543685 0.85197209541910 32.065 > 10 37 S 0.08885246586202 0.86711084543685 0.14802790458090 32.065 > 13 38 S 0.42218579919536 0.86711084543685 0.14802790458090 32.065 > 13 39 S 0.75551913252869 0.86711084543685 0.14802790458090 32.065 > 13 40 S 0.08885246586202 0.13288915456315 0.35197209541910 32.065 > 16 41 S 0.42218579919536 0.13288915456315 0.35197209541910 32.065 > 16 42 S 0.75551913252869 0.13288915456315 0.35197209541910 32.065 > 16 43 S 0.24448086747131 0.13288915456315 0.14802790458090 32.065 > 19 44 S 0.57781420080464 0.13288915456315 0.14802790458090 32.065 > 19 45 S 0.91114753413798 0.13288915456315 0.14802790458090 32.065 > 19 46 S 0.24448086747131 0.86711084543685 0.35197209541910 32.065 > 22 47 S 0.57781420080464 0.86711084543685 0.35197209541910 32.065 > 22 48 S 0.91114753413798 0.86711084543685 0.35197209541910 32.065 > 22 49 Cu 0.16666666666667 0.72939131848113 0.75000000000000 63.546 > 49 50 Cu 0.50000000000000 0.72939131848113 0.75000000000000 63.546 > 49 51 Cu 0.83333333333333 0.72939131848113 0.75000000000000 63.546 > 49 52 Cu 0.16666666666667 0.27060868151887 0.75000000000000 63.546 > 52 53 Cu 0.50000000000000 0.27060868151887 0.75000000000000 63.546 > 52 54 Cu 0.83333333333333 0.27060868151887 0.75000000000000 63.546 > 52 55 Cu 0.16666666666667 0.27060868151887 0.25000000000000 63.546 > 55 56 Cu 0.50000000000000 0.27060868151887 0.25000000000000 63.546 > 55 57 Cu 0.83333333333333 0.27060868151887 0.25000000000000 63.546 > 55 58 Cu 0.16666666666667 0.72939131848113 0.25000000000000 63.546 > 58 59 Cu 0.50000000000000 0.72939131848113 0.25000000000000 63.546 > 58 60 Cu 0.83333333333333 0.72939131848113 0.25000000000000 63.546 > 58 61 Cu 0.00000000000000 0.22939131848113 0.25000000000000 63.546 > 49 62 Cu 0.33333333333333 0.22939131848113 0.25000000000000 63.546 > 49 63 Cu 0.66666666666667 0.22939131848113 0.25000000000000 63.546 > 49 64 Cu 0.00000000000000 0.77060868151887 0.25000000000000 63.546 > 52 65 Cu 0.33333333333333 0.77060868151887 0.25000000000000 63.546 > 52 66 Cu 0.66666666666667 0.77060868151887 0.25000000000000 63.546 > 52 67 Cu 0.00000000000000 0.77060868151887 0.75000000000000 63.546 > 55 68 Cu 0.33333333333333 0.77060868151887 0.75000000000000 63.546 > 55 69 Cu 0.66666666666667 0.77060868151887 0.75000000000000 63.546 > 55 70 Cu 0.00000000000000 0.22939131848113 0.75000000000000 63.546 > 58 71 Cu 0.33333333333333 0.22939131848113 0.75000000000000 63.546 > 58 72 Cu 0.66666666666667 0.22939131848113 0.75000000000000 63.546 > 58 73 Rb 0.24351203203368 0.37571328249397 0.00000000000000 85.468 > 73 74 Rb 0.57684536536702 0.37571328249397 0.00000000000000 85.468 > 73 75 Rb 0.91017869870035 0.37571328249397 0.00000000000000 85.468 > 73 76 Rb 0.07684536536702 0.12428671750603 0.00000000000000 85.468 > 76 77 Rb 0.41017869870035 0.12428671750603 0.00000000000000 85.468 > 76 78 Rb 0.74351203203368 0.12428671750603 0.00000000000000 85.468 > 76 79 Rb 0.25648796796632 0.87571328249397 0.00000000000000 85.468 > 79 80 Rb 0.58982130129965 0.87571328249397 0.00000000000000 85.468 > 79 81 Rb 0.92315463463298 0.87571328249397 0.00000000000000 85.468 > 79 82 Rb 0.08982130129965 0.62428671750603 0.00000000000000 85.468 > 82 83 Rb 0.42315463463298 0.62428671750603 0.00000000000000 85.468 > 82 84 Rb 0.75648796796632 0.62428671750603 0.00000000000000 85.468 > 82 85 Rb 0.07684536536702 0.87571328249397 0.50000000000000 85.468 > 73 86 Rb 0.41017869870035 0.87571328249397 0.50000000000000 85.468 > 73 87 Rb 0.74351203203368 0.87571328249397 0.50000000000000 85.468 > 73 88 Rb 0.24351203203368 0.62428671750603 0.50000000000000 85.468 > 76 89 Rb 0.57684536536702 0.62428671750603 0.50000000000000 85.468 > 76 90 Rb 0.91017869870035 0.62428671750603 0.50000000000000 85.468 > 76 91 Rb 0.08982130129965 0.37571328249397 0.50000000000000 85.468 > 79 92 Rb 0.42315463463298 0.37571328249397 0.50000000000000 85.468 > 79 93 Rb 0.75648796796632 0.37571328249397 0.50000000000000 85.468 > 79 94 Rb 0.25648796796632 0.12428671750603 0.50000000000000 85.468 > 82 95 Rb 0.58982130129965 0.12428671750603 0.50000000000000 85.468 > 82 96 Rb 0.92315463463298 0.12428671750603 0.50000000000000 85.468 > 82 97 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 97 98 Sn 0.33333333333333 0.50000000000000 0.25000000000000 118.710 > 97 99 Sn 0.66666666666667 0.50000000000000 0.25000000000000 118.710 > 97 100 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 100 101 Sn 0.33333333333333 0.50000000000000 0.75000000000000 118.710 > 100 102 Sn 0.66666666666667 0.50000000000000 0.75000000000000 118.710 > 100 103 Sn 0.16666666666667 0.00000000000000 0.75000000000000 118.710 > 97 104 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 97 105 Sn 0.83333333333333 0.00000000000000 0.75000000000000 118.710 > 97 106 Sn 0.16666666666667 0.00000000000000 0.25000000000000 118.710 > 100 107 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 100 108 Sn 0.83333333333333 0.00000000000000 0.25000000000000 118.710 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8548610 0.0000000 0.0000000 0.0000000 7.6695771 0.0000000 0.0000000 0.0000000 5.1923759 -------------------------- Born effective charges -------------------------- 1 S -1.5906957 -0.1495535 -0.6457448 -0.2802880 -2.2019354 -0.4378349 -0.2582260 -0.1120144 -1.5394473 2 S -1.5906957 0.1495535 0.6457448 0.2802880 -2.2019354 -0.4378349 0.2582260 -0.1120144 -1.5394473 3 S -1.5906957 0.1495535 -0.6457448 0.2802880 -2.2019354 0.4378349 -0.2582260 0.1120144 -1.5394473 4 S -1.5906957 -0.1495535 0.6457448 -0.2802880 -2.2019354 0.4378349 0.2582260 0.1120144 -1.5394473 5 S -1.5906957 -0.1495535 -0.6457448 -0.2802880 -2.2019354 -0.4378349 -0.2582260 -0.1120144 -1.5394473 6 S -1.5906957 0.1495535 0.6457448 0.2802880 -2.2019354 -0.4378349 0.2582260 -0.1120144 -1.5394473 7 S -1.5906957 -0.1495535 0.6457448 -0.2802880 -2.2019354 0.4378349 0.2582260 0.1120144 -1.5394473 8 S -1.5906957 0.1495535 -0.6457448 0.2802880 -2.2019354 0.4378349 -0.2582260 0.1120144 -1.5394473 9 Cu 0.8309966 0.0000000 -0.1742676 0.0000000 1.0341814 0.0000000 0.0988632 0.0000000 0.4909719 10 Cu 0.8309966 0.0000000 0.1742676 0.0000000 1.0341814 0.0000000 -0.0988632 0.0000000 0.4909719 11 Cu 0.8309966 0.0000000 -0.1742676 0.0000000 1.0341814 0.0000000 0.0988632 0.0000000 0.4909719 12 Cu 0.8309966 0.0000000 0.1742676 0.0000000 1.0341814 0.0000000 -0.0988632 0.0000000 0.4909719 13 Rb 1.1977974 0.2042368 0.0000000 -0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 14 Rb 1.1977974 -0.2042368 0.0000000 0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 15 Rb 1.1977974 -0.2042368 0.0000000 0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 16 Rb 1.1977974 0.2042368 0.0000000 -0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 17 Sn 2.3051947 0.0000000 0.0000000 0.0000000 4.3014049 0.0000000 0.0000000 0.0000000 1.6259225 18 Sn 2.3051947 0.0000000 0.0000000 0.0000000 4.3014049 0.0000000 0.0000000 0.0000000 1.6259225 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 04:02:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:02:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.678864369999999 5.772050090000000 6.816896229999999 b 2.678864369999999 -5.772050090000000 6.816896229999999 c 2.678864369999999 5.772050090000000 -6.816896229999999 Atomic positions (fractional): 1 S 0.98486124998225 0.58541469783303 0.86633175697708 32.065 2 S 0.51513875001775 0.38147050699483 0.60055344785079 32.065 3 S 0.78091705914405 0.91458530216697 0.39944655214921 32.065 4 S 0.71908294085595 0.11852949300517 0.13366824302292 32.065 5 S 0.01513875001775 0.41458530216697 0.13366824302292 32.065 6 S 0.48486124998225 0.61852949300517 0.39944655214921 32.065 7 S 0.28091705914405 0.88147050699483 0.86633175697708 32.065 8 S 0.21908294085595 0.08541469783303 0.60055344785079 32.065 9 Cu 0.47939131848113 0.25000000000000 0.22939131848113 63.546 10 Cu 0.02060868151887 0.25000000000000 0.77060868151887 63.546 11 Cu 0.52060868151887 0.75000000000000 0.77060868151887 63.546 12 Cu 0.97939131848113 0.75000000000000 0.22939131848113 63.546 13 Rb 0.37571328249397 0.73053609610105 0.10624937859502 85.468 14 Rb 0.12428671750603 0.23053609610105 0.35482281360708 85.468 15 Rb 0.87571328249397 0.76946390389895 0.64517718639292 85.468 16 Rb 0.62428671750603 0.26946390389895 0.89375062140498 85.468 17 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 18 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.073186219999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.544100179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.633792459999999 Atomic positions (fractional): 1 S 0.07781420080464 0.63288915456315 0.35197209541910 32.065 > 1 2 S 0.41114753413798 0.63288915456315 0.35197209541910 32.065 > 1 3 S 0.74448086747131 0.63288915456315 0.35197209541910 32.065 > 1 4 S 0.07781420080464 0.36711084543685 0.14802790458090 32.065 > 4 5 S 0.41114753413798 0.36711084543685 0.14802790458090 32.065 > 4 6 S 0.74448086747131 0.36711084543685 0.14802790458090 32.065 > 4 7 S 0.25551913252869 0.63288915456315 0.14802790458090 32.065 > 7 8 S 0.58885246586202 0.63288915456315 0.14802790458090 32.065 > 7 9 S 0.92218579919536 0.63288915456315 0.14802790458090 32.065 > 7 10 S 0.25551913252869 0.36711084543685 0.35197209541910 32.065 > 10 11 S 0.58885246586202 0.36711084543685 0.35197209541910 32.065 > 10 12 S 0.92218579919536 0.36711084543685 0.35197209541910 32.065 > 10 13 S 0.25551913252869 0.36711084543685 0.64802790458090 32.065 > 13 14 S 0.58885246586202 0.36711084543685 0.64802790458090 32.065 > 13 15 S 0.92218579919536 0.36711084543685 0.64802790458090 32.065 > 13 16 S 0.25551913252869 0.63288915456315 0.85197209541910 32.065 > 16 17 S 0.58885246586202 0.63288915456315 0.85197209541910 32.065 > 16 18 S 0.92218579919536 0.63288915456315 0.85197209541910 32.065 > 16 19 S 0.07781420080464 0.63288915456315 0.64802790458090 32.065 > 19 20 S 0.41114753413798 0.63288915456315 0.64802790458090 32.065 > 19 21 S 0.74448086747131 0.63288915456315 0.64802790458090 32.065 > 19 22 S 0.07781420080464 0.36711084543685 0.85197209541910 32.065 > 22 23 S 0.41114753413798 0.36711084543685 0.85197209541910 32.065 > 22 24 S 0.74448086747131 0.36711084543685 0.85197209541910 32.065 > 22 25 S 0.24448086747131 0.13288915456315 0.85197209541910 32.065 > 1 26 S 0.57781420080464 0.13288915456315 0.85197209541910 32.065 > 1 27 S 0.91114753413798 0.13288915456315 0.85197209541910 32.065 > 1 28 S 0.24448086747131 0.86711084543685 0.64802790458090 32.065 > 4 29 S 0.57781420080464 0.86711084543685 0.64802790458090 32.065 > 4 30 S 0.91114753413798 0.86711084543685 0.64802790458090 32.065 > 4 31 S 0.08885246586202 0.13288915456315 0.64802790458090 32.065 > 7 32 S 0.42218579919536 0.13288915456315 0.64802790458090 32.065 > 7 33 S 0.75551913252869 0.13288915456315 0.64802790458090 32.065 > 7 34 S 0.08885246586202 0.86711084543685 0.85197209541910 32.065 > 10 35 S 0.42218579919536 0.86711084543685 0.85197209541910 32.065 > 10 36 S 0.75551913252869 0.86711084543685 0.85197209541910 32.065 > 10 37 S 0.08885246586202 0.86711084543685 0.14802790458090 32.065 > 13 38 S 0.42218579919536 0.86711084543685 0.14802790458090 32.065 > 13 39 S 0.75551913252869 0.86711084543685 0.14802790458090 32.065 > 13 40 S 0.08885246586202 0.13288915456315 0.35197209541910 32.065 > 16 41 S 0.42218579919536 0.13288915456315 0.35197209541910 32.065 > 16 42 S 0.75551913252869 0.13288915456315 0.35197209541910 32.065 > 16 43 S 0.24448086747131 0.13288915456315 0.14802790458090 32.065 > 19 44 S 0.57781420080464 0.13288915456315 0.14802790458090 32.065 > 19 45 S 0.91114753413798 0.13288915456315 0.14802790458090 32.065 > 19 46 S 0.24448086747131 0.86711084543685 0.35197209541910 32.065 > 22 47 S 0.57781420080464 0.86711084543685 0.35197209541910 32.065 > 22 48 S 0.91114753413798 0.86711084543685 0.35197209541910 32.065 > 22 49 Cu 0.16666666666667 0.72939131848113 0.75000000000000 63.546 > 49 50 Cu 0.50000000000000 0.72939131848113 0.75000000000000 63.546 > 49 51 Cu 0.83333333333333 0.72939131848113 0.75000000000000 63.546 > 49 52 Cu 0.16666666666667 0.27060868151887 0.75000000000000 63.546 > 52 53 Cu 0.50000000000000 0.27060868151887 0.75000000000000 63.546 > 52 54 Cu 0.83333333333333 0.27060868151887 0.75000000000000 63.546 > 52 55 Cu 0.16666666666667 0.27060868151887 0.25000000000000 63.546 > 55 56 Cu 0.50000000000000 0.27060868151887 0.25000000000000 63.546 > 55 57 Cu 0.83333333333333 0.27060868151887 0.25000000000000 63.546 > 55 58 Cu 0.16666666666667 0.72939131848113 0.25000000000000 63.546 > 58 59 Cu 0.50000000000000 0.72939131848113 0.25000000000000 63.546 > 58 60 Cu 0.83333333333333 0.72939131848113 0.25000000000000 63.546 > 58 61 Cu 0.00000000000000 0.22939131848113 0.25000000000000 63.546 > 49 62 Cu 0.33333333333333 0.22939131848113 0.25000000000000 63.546 > 49 63 Cu 0.66666666666667 0.22939131848113 0.25000000000000 63.546 > 49 64 Cu 0.00000000000000 0.77060868151887 0.25000000000000 63.546 > 52 65 Cu 0.33333333333333 0.77060868151887 0.25000000000000 63.546 > 52 66 Cu 0.66666666666667 0.77060868151887 0.25000000000000 63.546 > 52 67 Cu 0.00000000000000 0.77060868151887 0.75000000000000 63.546 > 55 68 Cu 0.33333333333333 0.77060868151887 0.75000000000000 63.546 > 55 69 Cu 0.66666666666667 0.77060868151887 0.75000000000000 63.546 > 55 70 Cu 0.00000000000000 0.22939131848113 0.75000000000000 63.546 > 58 71 Cu 0.33333333333333 0.22939131848113 0.75000000000000 63.546 > 58 72 Cu 0.66666666666667 0.22939131848113 0.75000000000000 63.546 > 58 73 Rb 0.24351203203368 0.37571328249397 0.00000000000000 85.468 > 73 74 Rb 0.57684536536702 0.37571328249397 0.00000000000000 85.468 > 73 75 Rb 0.91017869870035 0.37571328249397 0.00000000000000 85.468 > 73 76 Rb 0.07684536536702 0.12428671750603 0.00000000000000 85.468 > 76 77 Rb 0.41017869870035 0.12428671750603 0.00000000000000 85.468 > 76 78 Rb 0.74351203203368 0.12428671750603 0.00000000000000 85.468 > 76 79 Rb 0.25648796796632 0.87571328249397 0.00000000000000 85.468 > 79 80 Rb 0.58982130129965 0.87571328249397 0.00000000000000 85.468 > 79 81 Rb 0.92315463463298 0.87571328249397 0.00000000000000 85.468 > 79 82 Rb 0.08982130129965 0.62428671750603 0.00000000000000 85.468 > 82 83 Rb 0.42315463463298 0.62428671750603 0.00000000000000 85.468 > 82 84 Rb 0.75648796796632 0.62428671750603 0.00000000000000 85.468 > 82 85 Rb 0.07684536536702 0.87571328249397 0.50000000000000 85.468 > 73 86 Rb 0.41017869870035 0.87571328249397 0.50000000000000 85.468 > 73 87 Rb 0.74351203203368 0.87571328249397 0.50000000000000 85.468 > 73 88 Rb 0.24351203203368 0.62428671750603 0.50000000000000 85.468 > 76 89 Rb 0.57684536536702 0.62428671750603 0.50000000000000 85.468 > 76 90 Rb 0.91017869870035 0.62428671750603 0.50000000000000 85.468 > 76 91 Rb 0.08982130129965 0.37571328249397 0.50000000000000 85.468 > 79 92 Rb 0.42315463463298 0.37571328249397 0.50000000000000 85.468 > 79 93 Rb 0.75648796796632 0.37571328249397 0.50000000000000 85.468 > 79 94 Rb 0.25648796796632 0.12428671750603 0.50000000000000 85.468 > 82 95 Rb 0.58982130129965 0.12428671750603 0.50000000000000 85.468 > 82 96 Rb 0.92315463463298 0.12428671750603 0.50000000000000 85.468 > 82 97 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 97 98 Sn 0.33333333333333 0.50000000000000 0.25000000000000 118.710 > 97 99 Sn 0.66666666666667 0.50000000000000 0.25000000000000 118.710 > 97 100 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 100 101 Sn 0.33333333333333 0.50000000000000 0.75000000000000 118.710 > 100 102 Sn 0.66666666666667 0.50000000000000 0.75000000000000 118.710 > 100 103 Sn 0.16666666666667 0.00000000000000 0.75000000000000 118.710 > 97 104 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 97 105 Sn 0.83333333333333 0.00000000000000 0.75000000000000 118.710 > 97 106 Sn 0.16666666666667 0.00000000000000 0.25000000000000 118.710 > 100 107 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 100 108 Sn 0.83333333333333 0.00000000000000 0.25000000000000 118.710 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.8548610 0.0000000 0.0000000 0.0000000 7.6695771 0.0000000 0.0000000 0.0000000 5.1923759 -------------------------- Born effective charges -------------------------- 1 S -1.5906957 -0.1495535 -0.6457448 -0.2802880 -2.2019354 -0.4378349 -0.2582260 -0.1120144 -1.5394473 2 S -1.5906957 0.1495535 0.6457448 0.2802880 -2.2019354 -0.4378349 0.2582260 -0.1120144 -1.5394473 3 S -1.5906957 0.1495535 -0.6457448 0.2802880 -2.2019354 0.4378349 -0.2582260 0.1120144 -1.5394473 4 S -1.5906957 -0.1495535 0.6457448 -0.2802880 -2.2019354 0.4378349 0.2582260 0.1120144 -1.5394473 5 S -1.5906957 -0.1495535 -0.6457448 -0.2802880 -2.2019354 -0.4378349 -0.2582260 -0.1120144 -1.5394473 6 S -1.5906957 0.1495535 0.6457448 0.2802880 -2.2019354 -0.4378349 0.2582260 -0.1120144 -1.5394473 7 S -1.5906957 -0.1495535 0.6457448 -0.2802880 -2.2019354 0.4378349 0.2582260 0.1120144 -1.5394473 8 S -1.5906957 0.1495535 -0.6457448 0.2802880 -2.2019354 0.4378349 -0.2582260 0.1120144 -1.5394473 9 Cu 0.8309966 0.0000000 -0.1742676 0.0000000 1.0341814 0.0000000 0.0988632 0.0000000 0.4909719 10 Cu 0.8309966 0.0000000 0.1742676 0.0000000 1.0341814 0.0000000 -0.0988632 0.0000000 0.4909719 11 Cu 0.8309966 0.0000000 -0.1742676 0.0000000 1.0341814 0.0000000 0.0988632 0.0000000 0.4909719 12 Cu 0.8309966 0.0000000 0.1742676 0.0000000 1.0341814 0.0000000 -0.0988632 0.0000000 0.4909719 13 Rb 1.1977974 0.2042368 0.0000000 -0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 14 Rb 1.1977974 -0.2042368 0.0000000 0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 15 Rb 1.1977974 -0.2042368 0.0000000 0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 16 Rb 1.1977974 0.2042368 0.0000000 -0.0134954 1.2189870 0.0000000 0.0000000 0.0000000 1.7749616 17 Sn 2.3051947 0.0000000 0.0000000 0.0000000 4.3014049 0.0000000 0.0000000 0.0000000 1.6259225 18 Sn 2.3051947 0.0000000 0.0000000 0.0000000 4.3014049 0.0000000 0.0000000 0.0000000 1.6259225 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 72 ] Grid generation matrix: [ 0 9 9 ] [ 4 0 4 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 287, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.661 ( 0.000 0.000 0.000) 0.000 5.121 ( 0.000 0.000 0.000) 0.000 5.228 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 6.752 ( 0.000 0.000 0.000) 0.000 6.998 ( 0.000 0.000 0.000) 0.000 7.291 ( 0.000 0.000 0.000) 0.000 7.621 ( 0.000 0.000 0.000) 0.000 7.645 ( 0.000 0.000 0.000) 0.000 8.066 ( 0.000 0.000 0.000) 0.000 8.081 ( 0.000 0.000 0.000) 0.000 9.436 ( 0.000 0.000 0.000) 0.000 9.437 ( 0.000 0.000 0.000) 0.000 9.515 ( 0.000 0.000 0.000) 0.000 9.823 ( 0.000 0.000 0.000) 0.000 9.903 ( 0.000 0.000 0.000) 0.000 9.932 ( 0.000 0.000 0.000) 0.000 10.195 ( 0.000 0.000 0.000) 0.000 10.433 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.00 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.000 7.565 -16.867) 18.486 0.657 ( 0.000 16.518 -13.550) 21.364 0.882 ( 0.000 22.584 -17.569) 28.613 1.327 ( -0.000 -6.736 8.644) 10.959 1.381 ( -0.000 -1.787 1.258) 2.185 1.515 ( 0.000 -0.230 -0.155) 0.277 1.573 ( -0.000 -1.324 4.741) 4.922 1.670 ( 0.000 -3.599 -4.801) 6.000 1.670 ( -0.000 4.869 3.964) 6.278 1.814 ( 0.000 0.104 -2.317) 2.320 1.926 ( 0.000 -1.019 -0.250) 1.049 1.991 ( 0.000 5.150 -2.176) 5.590 2.023 ( 0.000 0.964 -1.205) 1.544 2.037 ( -0.000 -4.341 4.064) 5.947 2.158 ( 0.000 -3.288 -0.941) 3.420 2.174 ( 0.000 -0.710 -1.565) 1.718 2.217 ( 0.000 -2.853 -0.202) 2.860 2.296 ( 0.000 4.091 -1.532) 4.369 2.396 ( -0.000 -4.532 7.711) 8.944 2.464 ( 0.000 5.101 -2.763) 5.801 2.510 ( -0.000 -1.222 3.386) 3.600 2.627 ( 0.000 -0.466 -2.205) 2.254 2.641 ( 0.000 0.716 -2.557) 2.656 2.756 ( -0.000 3.581 1.767) 3.993 2.772 ( -0.000 -1.166 1.958) 2.279 2.917 ( -0.000 -1.761 1.408) 2.255 2.938 ( 0.000 -11.929 -5.707) 13.224 3.059 ( 0.000 -6.788 -1.483) 6.948 3.177 ( -0.000 4.617 0.469) 4.641 3.328 ( -0.000 -1.191 1.231) 1.713 3.900 ( 0.000 6.805 -2.988) 7.432 4.307 ( -0.000 -5.714 2.103) 6.088 4.557 ( -0.000 3.372 2.565) 4.237 4.564 ( 0.000 -1.137 -1.199) 1.652 5.095 ( 0.000 -4.116 -5.316) 6.723 5.244 ( -0.000 13.845 20.361) 24.622 5.330 ( 0.000 5.032 -1.962) 5.401 5.586 ( -0.000 -2.800 1.238) 3.062 6.610 ( -0.000 6.038 3.012) 6.748 6.829 ( 0.000 -12.055 -9.246) 15.193 7.052 ( -0.000 3.879 4.044) 5.603 7.212 ( 0.000 -7.548 -2.420) 7.927 7.724 ( 0.000 6.300 -1.432) 6.460 7.727 ( 0.000 3.150 -3.867) 4.987 8.020 ( -0.000 -2.087 2.336) 3.132 8.037 ( -0.000 -3.075 1.133) 3.277 9.447 ( 0.000 0.637 -0.451) 0.781 9.474 ( 0.000 1.516 -1.753) 2.318 9.507 ( -0.000 -0.020 0.212) 0.213 9.743 ( -0.000 -3.718 2.927) 4.732 9.948 ( -0.000 4.806 4.852) 6.830 9.948 ( 0.000 -4.540 -5.699) 7.287 10.473 ( 0.000 -3.080 -7.717) 8.309 10.638 ( -0.000 8.153 12.647) 15.047 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.00 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.000 8.772 -13.325) 15.953 0.934 ( -0.000 -8.772 13.325) 15.953 1.163 ( 0.000 9.401 -8.339) 12.566 1.163 ( -0.000 -9.401 8.339) 12.566 1.465 ( -0.000 -5.786 2.898) 6.472 1.465 ( 0.000 5.786 -2.898) 6.472 1.652 ( 0.000 7.583 -6.004) 9.672 1.652 ( -0.000 -7.583 6.004) 9.672 1.699 ( 0.000 -6.785 -1.179) 6.887 1.699 ( -0.000 6.785 1.179) 6.887 1.892 ( 0.000 2.663 -2.273) 3.501 1.892 ( -0.000 -2.663 2.273) 3.501 2.088 ( 0.000 1.918 -2.214) 2.929 2.088 ( -0.000 -1.918 2.214) 2.929 2.131 ( 0.000 -4.662 0.206) 4.666 2.131 ( -0.000 4.662 -0.206) 4.666 2.225 ( 0.000 0.116 -4.482) 4.483 2.225 ( -0.000 -0.116 4.482) 4.483 2.419 ( 0.000 2.966 -2.287) 3.746 2.419 ( -0.000 -2.966 2.287) 3.746 2.619 ( 0.000 3.055 -3.071) 4.332 2.619 ( -0.000 -3.055 3.071) 4.332 2.696 ( -0.000 -2.391 1.314) 2.728 2.696 ( 0.000 2.391 -1.314) 2.728 2.788 ( -0.000 -3.474 1.571) 3.813 2.788 ( 0.000 3.474 -1.571) 3.813 2.936 ( 0.000 -6.416 -2.157) 6.769 2.936 ( -0.000 6.416 2.157) 6.769 3.268 ( -0.000 -3.094 0.543) 3.141 3.268 ( 0.000 3.094 -0.543) 3.141 4.116 ( -0.000 -7.204 3.113) 7.848 4.116 ( 0.000 7.204 -3.113) 7.848 4.564 ( 0.000 -2.157 -2.694) 3.451 4.564 ( -0.000 2.157 2.694) 3.451 5.154 ( 0.000 -4.730 -10.638) 11.642 5.154 ( -0.000 4.730 10.638) 11.642 5.474 ( -0.000 -4.493 2.015) 4.924 5.474 ( 0.000 4.493 -2.015) 4.924 6.713 ( 0.000 -10.119 -5.257) 11.403 6.713 ( -0.000 10.119 5.257) 11.403 7.103 ( 0.000 -7.504 -4.085) 8.544 7.103 ( -0.000 7.504 4.085) 8.544 7.855 ( 0.000 -0.779 -2.111) 2.251 7.855 ( -0.000 0.779 2.111) 2.251 7.935 ( 0.000 -1.504 -0.069) 1.505 7.935 ( -0.000 1.504 0.069) 1.505 9.474 ( 0.000 0.712 -0.717) 1.011 9.474 ( -0.000 -0.712 0.717) 1.011 9.596 ( 0.000 3.423 -3.694) 5.036 9.596 ( -0.000 -3.423 3.694) 5.036 9.954 ( 0.000 -4.477 -5.388) 7.005 9.954 ( -0.000 4.477 5.388) 7.005 10.562 ( 0.000 -4.320 -10.083) 10.970 10.562 ( -0.000 4.320 10.083) 10.970 ======================= Grid point 5 (4/65) ======================= q-point: ( 0.01 0.24 -0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 17.140 0.000 3.033) 17.406 0.895 ( 20.708 0.000 -2.262) 20.831 1.431 ( 6.797 0.000 0.754) 6.839 1.500 ( 8.935 0.000 5.549) 10.518 1.525 ( 1.132 -0.000 -0.654) 1.308 1.603 ( 7.300 0.000 0.444) 7.314 1.611 ( 3.407 -0.000 -5.317) 6.315 1.674 ( 3.336 -0.000 -2.608) 4.235 1.693 ( -5.387 0.000 1.769) 5.670 1.706 ( -4.822 0.000 3.107) 5.736 1.810 ( 5.035 0.000 4.280) 6.608 1.919 ( 1.255 0.000 3.936) 4.132 1.954 ( 2.106 0.000 1.043) 2.350 2.030 ( -4.063 0.000 0.734) 4.129 2.073 ( -1.373 0.000 4.673) 4.871 2.140 ( -2.949 -0.000 -0.451) 2.983 2.145 ( -3.933 -0.000 -0.082) 3.934 2.245 ( -2.459 0.000 1.653) 2.963 2.276 ( -0.495 -0.000 -1.917) 1.980 2.487 ( -4.913 0.000 1.683) 5.193 2.544 ( -3.429 -0.000 -1.203) 3.634 2.646 ( 1.115 -0.000 -0.534) 1.236 2.715 ( -3.203 -0.000 -0.858) 3.316 2.750 ( -6.737 -0.000 -0.900) 6.797 2.848 ( -5.775 -0.000 -0.757) 5.825 2.904 ( 7.222 -0.000 -3.964) 8.239 2.960 ( 8.188 -0.000 -4.198) 9.201 3.114 ( -2.452 0.000 1.874) 3.086 3.123 ( 0.704 0.000 2.982) 3.064 3.283 ( 1.812 0.000 -0.145) 1.818 3.844 ( 1.814 0.000 2.020) 2.715 4.297 ( -4.934 -0.000 -1.324) 5.109 4.650 ( -4.522 -0.000 -8.135) 9.307 4.734 ( 6.796 0.000 1.564) 6.974 4.847 ( 0.746 -0.000 -1.797) 1.946 4.936 ( -5.265 0.000 3.215) 6.168 5.202 ( -2.868 0.000 2.148) 3.583 5.554 ( -3.320 -0.000 -1.342) 3.581 6.660 ( 4.658 -0.000 -3.138) 5.617 6.900 ( 0.243 0.000 6.392) 6.397 6.958 ( -0.016 -0.000 -2.604) 2.604 7.221 ( -4.325 0.000 2.475) 4.983 7.641 ( 0.485 0.000 1.940) 2.000 7.700 ( 1.301 0.000 1.982) 2.371 7.965 ( -3.159 -0.000 -1.976) 3.726 8.030 ( -1.806 -0.000 -1.824) 2.567 9.451 ( 0.373 0.000 0.596) 0.703 9.509 ( 0.135 -0.000 -1.649) 1.654 9.518 ( 2.922 0.000 2.255) 3.690 9.842 ( 1.904 -0.000 -1.887) 2.681 9.923 ( -0.765 0.000 3.253) 3.342 10.103 ( -3.102 -0.000 -7.709) 8.309 10.201 ( 1.082 -0.000 -1.771) 2.075 10.469 ( -4.479 0.000 6.879) 8.209 ======================= Grid point 6 (5/65) ======================= q-point: ( 0.01 -0.01 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 15.782 1.088 -0.000) 15.820 0.974 ( 20.501 2.731 -0.000) 20.682 1.442 ( 4.043 1.804 -0.000) 4.427 1.456 ( 0.458 -2.824 -0.000) 2.861 1.499 ( 2.249 -5.779 -0.000) 6.202 1.552 ( 1.012 0.665 -0.000) 1.211 1.657 ( 4.876 3.629 -0.000) 6.078 1.696 ( 2.497 -9.644 -0.000) 9.962 1.699 ( 6.218 3.178 -0.000) 6.983 1.742 ( 3.038 6.604 0.000) 7.270 1.803 ( 1.592 -0.420 -0.000) 1.646 1.858 ( -1.853 6.845 0.000) 7.091 1.941 ( -4.117 0.459 0.000) 4.142 2.021 ( 1.958 2.946 0.000) 3.538 2.108 ( -3.342 -1.753 0.000) 3.774 2.131 ( -3.092 1.209 0.000) 3.320 2.147 ( -1.282 2.186 0.000) 2.534 2.262 ( -1.039 2.401 0.000) 2.616 2.318 ( -0.389 1.885 0.000) 1.925 2.502 ( -4.571 2.597 0.000) 5.257 2.522 ( -2.533 -3.171 -0.000) 4.059 2.615 ( 0.874 -2.168 -0.000) 2.338 2.690 ( -5.324 -3.495 0.000) 6.369 2.747 ( -4.050 -0.637 0.000) 4.100 2.802 ( -3.415 -1.924 0.000) 3.919 2.911 ( 9.842 -4.204 -0.000) 10.702 3.023 ( -0.384 -5.172 -0.000) 5.187 3.064 ( 6.481 3.263 -0.000) 7.256 3.133 ( -2.211 3.454 0.000) 4.101 3.303 ( 1.053 1.015 0.000) 1.463 3.874 ( 0.473 4.354 0.000) 4.380 4.233 ( -4.731 -5.258 -0.000) 7.074 4.689 ( 5.692 -2.829 -0.000) 6.356 4.738 ( 1.130 1.194 0.000) 1.644 4.866 ( -7.276 -1.267 0.000) 7.385 5.025 ( -6.874 7.374 0.000) 10.081 5.223 ( -3.050 3.833 0.000) 4.898 5.518 ( -3.588 -4.123 -0.000) 5.466 6.731 ( 3.379 3.621 0.000) 4.953 6.773 ( 2.952 -4.622 -0.000) 5.484 7.053 ( -0.270 5.678 0.000) 5.685 7.133 ( -2.599 -5.288 -0.000) 5.893 7.648 ( -0.917 2.520 0.000) 2.681 7.735 ( 1.001 4.060 0.000) 4.181 7.944 ( -3.593 -3.321 -0.000) 4.893 8.038 ( -1.127 -1.151 -0.000) 1.610 9.447 ( 0.273 0.111 -0.000) 0.295 9.514 ( 2.525 1.635 -0.000) 3.008 9.524 ( 0.544 -0.224 -0.000) 0.588 9.832 ( 2.197 -2.544 -0.000) 3.361 9.875 ( -0.710 -0.530 0.000) 0.885 10.121 ( 0.957 -1.023 -0.000) 1.401 10.326 ( -2.641 -3.276 -0.000) 4.208 10.412 ( -6.891 7.983 0.000) 10.546 ======================= Grid point 7 (6/65) ======================= q-point: ( 0.01 -0.26 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 7.242 10.263 -2.238) 12.759 1.106 ( 13.174 6.410 -3.502) 15.064 1.235 ( 0.936 -5.760 8.655) 10.439 1.321 ( 6.121 -5.192 6.312) 10.211 1.536 ( -0.101 -2.154 -4.507) 4.996 1.562 ( 3.193 -4.799 -5.459) 7.939 1.585 ( 0.269 -0.239 -4.400) 4.415 1.647 ( 0.639 0.393 2.283) 2.403 1.745 ( 1.601 2.928 2.985) 4.478 1.762 ( 3.024 1.799 3.779) 5.164 1.953 ( -2.743 3.262 -1.713) 4.593 1.994 ( -3.314 1.273 -1.287) 3.776 2.011 ( -2.498 -2.379 -1.382) 3.716 2.043 ( 0.145 3.955 0.016) 3.957 2.123 ( -0.908 0.204 -0.818) 1.239 2.185 ( -3.454 -0.078 0.414) 3.480 2.233 ( 7.446 10.163 -2.458) 12.836 2.351 ( -4.538 2.653 -0.979) 5.347 2.365 ( 4.352 0.538 -1.968) 4.806 2.431 ( 0.110 0.709 -0.301) 0.778 2.511 ( -2.600 -4.053 3.549) 5.982 2.566 ( -0.843 -2.304 -0.116) 2.457 2.634 ( 2.362 -0.619 1.522) 2.877 2.685 ( -2.907 -2.017 2.703) 4.452 2.738 ( 1.487 -3.016 0.226) 3.370 2.791 ( -0.866 -2.960 -0.113) 3.086 2.951 ( 2.459 -4.574 -4.248) 6.709 3.091 ( 1.292 4.110 3.745) 5.709 3.231 ( -0.301 1.557 -2.473) 2.938 3.297 ( 1.509 -1.117 1.002) 2.128 4.013 ( -2.424 6.100 -1.951) 6.848 4.100 ( -3.466 -5.455 1.786) 6.705 4.619 ( 3.277 -5.218 -2.444) 6.628 4.739 ( 3.811 2.461 3.148) 5.522 4.879 ( -3.125 -1.782 -3.797) 5.230 5.060 ( -9.079 1.610 4.800) 10.395 5.346 ( -3.872 4.755 -1.814) 6.395 5.407 ( -3.674 -4.584 1.060) 5.970 6.688 ( 3.153 -6.103 -3.234) 7.592 6.829 ( 1.593 7.616 2.899) 8.303 7.024 ( -0.613 -6.558 -2.625) 7.091 7.163 ( -0.529 7.082 3.522) 7.927 7.739 ( -2.190 3.514 -2.080) 4.633 7.816 ( -2.204 -1.341 1.280) 2.881 7.873 ( -1.516 0.461 -2.348) 2.832 7.972 ( -0.161 -3.222 1.845) 3.716 9.456 ( 0.018 0.069 -0.724) 0.727 9.502 ( 0.573 -0.243 1.445) 1.573 9.594 ( 2.177 3.260 -2.744) 4.785 9.732 ( 2.726 -3.425 3.324) 5.497 9.890 ( 0.365 -1.840 -3.682) 4.132 10.071 ( -0.175 1.749 5.217) 5.505 10.313 ( -2.698 -4.631 -6.166) 8.169 10.515 ( -6.721 5.060 3.639) 9.166 ======================= Grid point 8 (7/65) ======================= q-point: ( 0.01 0.49 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 9.834 -3.249 8.174) 13.194 1.052 ( 12.072 -4.791 4.188) 13.647 1.288 ( 6.352 7.238 -2.398) 9.924 1.391 ( 3.407 9.412 -4.567) 11.002 1.540 ( 0.872 -2.795 -1.983) 3.536 1.582 ( 3.497 -1.876 -4.416) 5.937 1.635 ( 5.169 -0.539 -0.120) 5.199 1.644 ( 1.181 -1.355 -0.878) 2.000 1.717 ( -0.611 1.357 3.700) 3.988 1.764 ( 0.242 4.417 2.625) 5.144 1.899 ( -4.986 -4.301 3.653) 7.530 1.977 ( 1.034 -1.455 0.397) 1.828 2.029 ( -3.379 1.116 0.430) 3.584 2.104 ( -1.571 2.633 1.777) 3.544 2.131 ( 1.868 -2.012 3.350) 4.331 2.149 ( -1.657 -1.309 0.944) 2.313 2.212 ( 0.084 -3.451 8.001) 8.714 2.273 ( 1.043 -3.993 -1.324) 4.334 2.351 ( -2.349 -4.496 3.341) 6.074 2.455 ( -2.860 2.750 0.086) 3.969 2.536 ( 1.514 3.391 -3.625) 5.189 2.599 ( -3.290 -0.878 1.838) 3.869 2.647 ( 4.130 5.375 -5.451) 8.698 2.684 ( -1.416 1.577 -1.917) 2.858 2.757 ( -0.231 -0.925 -4.045) 4.156 2.798 ( -0.120 2.357 -2.961) 3.787 2.952 ( 2.002 -1.950 -2.233) 3.577 3.113 ( -2.025 3.439 3.183) 5.105 3.211 ( 1.896 -3.336 1.493) 4.117 3.283 ( 0.850 -0.165 -0.952) 1.287 3.943 ( -0.669 -4.351 2.911) 5.278 4.182 ( -4.186 5.578 -2.223) 7.319 4.577 ( 0.963 -5.165 -5.965) 7.949 4.743 ( 5.889 2.126 2.157) 6.622 4.881 ( -1.675 -4.527 -3.223) 5.804 4.993 ( -7.644 0.643 4.037) 8.669 5.286 ( -3.499 -3.503 1.988) 5.336 5.479 ( -3.521 3.744 -1.842) 5.460 6.638 ( 4.218 -3.874 -3.565) 6.746 6.926 ( -0.155 6.996 5.243) 8.744 6.957 ( -0.054 -4.518 -3.607) 5.781 7.226 ( -2.495 5.116 4.305) 7.137 7.705 ( -1.202 -2.789 2.231) 3.769 7.802 ( -0.149 -2.688 1.857) 3.271 7.895 ( -2.102 0.921 -1.835) 2.939 7.972 ( -1.559 1.394 -3.000) 3.657 9.470 ( 0.462 -0.210 1.235) 1.335 9.477 ( -0.097 0.064 -1.448) 1.453 9.598 ( 2.903 -2.083 3.854) 5.255 9.741 ( 2.072 3.801 -3.980) 5.880 9.922 ( 1.299 -2.347 -5.007) 5.680 10.026 ( -1.257 2.639 4.557) 5.414 10.276 ( -3.069 -7.307 -3.814) 8.796 10.535 ( -5.086 3.693 4.795) 7.906 ======================= Grid point 9 (8/65) ======================= q-point: ( 0.03 0.47 -0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 5.409 0.000 1.378) 5.582 1.476 ( 1.032 -0.000 -1.957) 2.212 1.522 ( -0.687 -0.000 -0.229) 0.724 1.542 ( -2.309 0.000 1.211) 2.607 1.603 ( 10.676 0.000 -0.755) 10.703 1.620 ( 4.088 -0.000 -0.663) 4.142 1.705 ( 2.986 0.000 2.729) 4.045 1.745 ( 4.085 -0.000 -0.701) 4.145 1.768 ( -0.587 -0.000 -1.294) 1.421 1.794 ( 1.100 -0.000 -0.768) 1.342 1.810 ( -5.596 -0.000 -1.396) 5.768 1.847 ( -3.788 0.000 0.551) 3.828 1.952 ( -4.021 0.000 1.554) 4.311 1.959 ( -3.480 0.000 1.292) 3.712 2.121 ( -0.081 -0.000 -1.108) 1.111 2.124 ( -1.622 0.000 2.912) 3.333 2.155 ( 0.533 0.000 0.214) 0.574 2.167 ( 2.040 0.000 -0.224) 2.052 2.336 ( 2.490 -0.000 -0.448) 2.530 2.368 ( -2.923 0.000 2.405) 3.785 2.488 ( -0.102 -0.000 -4.349) 4.350 2.515 ( -1.708 0.000 1.199) 2.087 2.577 ( -2.731 -0.000 0.008) 2.731 2.604 ( -3.723 -0.000 -1.338) 3.956 2.791 ( 7.820 0.000 3.651) 8.630 2.935 ( -6.107 -0.000 -0.562) 6.133 3.045 ( 3.395 0.000 0.878) 3.506 3.089 ( 0.075 -0.000 -2.343) 2.344 3.266 ( 1.685 0.000 3.426) 3.818 3.286 ( -0.545 -0.000 -3.936) 3.974 4.000 ( 4.068 0.000 1.488) 4.332 4.088 ( -4.299 -0.000 -1.441) 4.534 4.466 ( 2.102 -0.000 -2.619) 3.358 4.558 ( -6.705 0.000 1.910) 6.972 5.008 ( 4.108 -0.000 -1.115) 4.256 5.089 ( -3.803 0.000 1.381) 4.046 5.139 ( 7.978 0.000 2.154) 8.264 5.300 ( -7.218 -0.000 -2.048) 7.503 6.867 ( 7.497 -0.000 -2.970) 8.063 6.946 ( 1.806 -0.000 -3.392) 3.843 6.980 ( -1.324 0.000 3.871) 4.091 7.024 ( -7.469 0.000 3.182) 8.119 7.735 ( 1.700 0.000 2.333) 2.887 7.768 ( -1.112 -0.000 -1.061) 1.537 7.848 ( 0.901 0.000 1.301) 1.582 7.886 ( -2.319 -0.000 -2.829) 3.658 9.472 ( -0.006 -0.000 -1.744) 1.744 9.473 ( -0.095 0.000 1.601) 1.604 9.751 ( 4.610 0.000 4.618) 6.525 9.838 ( -3.602 -0.000 -5.367) 6.463 9.892 ( 2.567 -0.000 -4.019) 4.769 9.945 ( -2.608 0.000 4.805) 5.467 10.246 ( 3.536 -0.000 -2.861) 4.549 10.336 ( -5.157 0.000 3.173) 6.055 ======================= Grid point 10 (9/65) ======================= q-point: ( 0.03 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 6.480 -4.771 0.564) 8.067 1.476 ( -1.700 -5.155 -0.666) 5.469 1.507 ( 1.013 -0.959 -1.020) 1.728 1.535 ( 3.325 0.052 -0.649) 3.388 1.551 ( 2.180 0.610 0.305) 2.284 1.634 ( 0.529 -2.887 -0.702) 3.018 1.668 ( 4.300 0.172 1.875) 4.695 1.730 ( 1.082 -1.483 0.461) 1.893 1.777 ( 0.323 -0.010 -0.206) 0.383 1.790 ( 0.629 0.362 -0.602) 0.943 1.835 ( 3.513 1.391 0.145) 3.781 1.872 ( -4.296 -0.325 0.810) 4.384 1.940 ( -1.412 0.046 1.622) 2.151 1.972 ( -4.307 2.698 -0.270) 5.089 2.054 ( -1.749 0.081 2.951) 3.431 2.169 ( 2.691 6.680 -0.025) 7.202 2.197 ( 3.716 0.496 -4.572) 5.912 2.235 ( -3.332 0.063 -0.773) 3.421 2.340 ( 1.042 0.711 2.158) 2.500 2.381 ( 0.473 3.901 0.554) 3.968 2.489 ( -5.071 1.079 1.318) 5.349 2.540 ( 0.218 -1.794 -2.314) 2.936 2.578 ( -5.176 -0.167 0.664) 5.221 2.599 ( -2.558 -0.533 0.782) 2.728 2.775 ( 11.679 4.037 2.321) 12.573 2.949 ( -3.184 -0.649 -0.369) 3.270 3.045 ( 0.435 0.144 -0.826) 0.945 3.139 ( 0.513 -0.137 -3.241) 3.285 3.198 ( -1.209 -0.709 3.802) 4.052 3.347 ( 0.496 0.252 -2.613) 2.672 3.949 ( 2.340 -1.777 0.915) 3.077 4.042 ( -3.176 -4.582 -0.872) 5.643 4.583 ( -4.710 4.635 1.745) 6.834 4.616 ( -0.351 7.982 -2.069) 8.253 4.946 ( 2.572 -6.272 0.542) 6.801 4.985 ( 1.080 -5.252 -1.000) 5.454 5.168 ( 1.684 2.914 1.992) 3.911 5.322 ( -4.713 -0.785 -1.353) 4.965 6.858 ( -1.236 -3.308 2.072) 4.094 6.888 ( 4.396 -1.150 -2.117) 5.013 7.010 ( -3.868 1.347 2.579) 4.841 7.073 ( 2.687 4.320 -3.038) 5.925 7.667 ( 1.302 -1.290 1.586) 2.424 7.770 ( -1.613 -1.758 -1.318) 2.726 7.825 ( 0.164 0.644 2.509) 2.595 7.953 ( -1.668 1.171 -1.965) 2.831 9.457 ( -0.113 0.461 0.814) 0.942 9.513 ( -0.013 0.393 -1.929) 1.969 9.672 ( 3.101 -0.529 2.908) 4.285 9.868 ( -1.284 0.691 4.024) 4.280 9.890 ( -0.178 -2.459 -4.555) 5.180 10.000 ( -0.598 1.872 -3.384) 3.913 10.255 ( -3.199 -1.118 3.679) 5.001 10.302 ( 1.626 1.198 -1.540) 2.540 ======================= Grid point 11 (10/65) ======================= q-point: ( 0.03 -0.03 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 4.788 1.157 -0.000) 4.926 1.403 ( 1.586 -1.590 -0.000) 2.246 1.516 ( 5.502 0.813 -0.000) 5.561 1.546 ( 4.390 0.325 -0.000) 4.402 1.580 ( 1.332 -0.715 -0.000) 1.512 1.602 ( 3.145 -0.419 -0.000) 3.173 1.609 ( -2.110 0.005 0.000) 2.110 1.714 ( -4.573 0.102 0.000) 4.574 1.782 ( -1.855 0.286 0.000) 1.877 1.785 ( -0.202 -0.203 -0.000) 0.287 1.849 ( -1.413 -0.003 0.000) 1.413 1.863 ( 5.796 0.224 -0.000) 5.801 1.954 ( -4.722 1.439 0.000) 4.936 2.013 ( -4.784 0.349 0.000) 4.797 2.035 ( 3.713 0.868 -0.000) 3.813 2.184 ( -3.988 -2.686 0.000) 4.808 2.267 ( 6.646 1.028 -0.000) 6.725 2.312 ( 1.031 -0.345 -0.000) 1.087 2.350 ( 0.574 5.018 0.000) 5.051 2.420 ( -3.822 0.937 0.000) 3.935 2.461 ( -1.011 -6.350 -0.000) 6.430 2.538 ( -4.415 -2.357 0.000) 5.005 2.546 ( -3.739 2.842 0.000) 4.697 2.573 ( 0.070 -0.893 -0.000) 0.896 2.881 ( 11.970 6.823 -0.000) 13.778 2.922 ( 0.062 -1.637 -0.000) 1.638 3.084 ( -1.277 0.402 0.000) 1.339 3.091 ( -4.842 -2.827 0.000) 5.607 3.164 ( 1.969 -1.518 -0.000) 2.486 3.380 ( 0.793 0.139 -0.000) 0.805 3.928 ( -0.538 1.237 0.000) 1.349 3.981 ( -1.497 -1.158 0.000) 1.892 4.622 ( -0.472 -2.074 -0.000) 2.127 4.812 ( -2.251 2.907 0.000) 3.676 4.852 ( 1.069 0.631 -0.000) 1.241 4.863 ( -0.060 -1.943 -0.000) 1.944 5.196 ( -1.394 1.771 0.000) 2.254 5.311 ( -0.918 -1.633 -0.000) 1.873 6.784 ( 1.411 -1.506 -0.000) 2.063 6.916 ( 0.753 1.844 0.000) 1.991 6.979 ( -0.208 -1.738 -0.000) 1.751 7.185 ( -0.091 2.232 0.000) 2.234 7.649 ( -0.754 1.043 0.000) 1.287 7.735 ( -1.279 -1.471 -0.000) 1.949 7.818 ( -0.007 0.711 0.000) 0.711 7.979 ( -0.182 -0.747 -0.000) 0.769 9.455 ( 0.130 -0.123 -0.000) 0.178 9.539 ( 0.165 -0.077 -0.000) 0.183 9.646 ( 0.983 1.003 0.000) 1.405 9.835 ( -0.565 -0.194 0.000) 0.597 9.899 ( 2.417 -1.175 -0.000) 2.687 10.059 ( -2.059 0.356 0.000) 2.090 10.185 ( -0.400 -1.236 -0.000) 1.299 10.349 ( -1.649 1.617 0.000) 2.309 ======================= Grid point 12 (11/65) ======================= q-point: ( 0.03 0.72 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 2.511 6.081 -0.216) 6.583 1.402 ( 4.015 2.439 0.533) 4.727 1.519 ( 0.552 0.057 0.053) 0.557 1.557 ( 2.214 1.362 0.612) 2.671 1.574 ( 2.684 0.153 1.134) 2.918 1.618 ( 5.418 -0.826 -1.897) 5.800 1.631 ( 0.750 3.914 -0.347) 4.001 1.733 ( -2.419 0.940 -0.453) 2.635 1.771 ( 1.593 -0.715 0.322) 1.776 1.820 ( 4.788 -2.661 -0.134) 5.480 1.826 ( -3.185 -0.139 0.187) 3.193 1.862 ( -2.791 0.510 -0.684) 2.918 1.964 ( -5.674 -0.329 0.805) 5.740 2.005 ( -4.210 -0.259 0.167) 4.221 2.064 ( 4.446 0.735 -1.581) 4.776 2.144 ( -3.624 -2.039 -1.074) 4.294 2.216 ( 0.399 -0.032 4.894) 4.910 2.270 ( -0.550 -5.580 1.829) 5.898 2.341 ( -0.332 -1.659 -1.289) 2.127 2.395 ( 0.950 0.276 -1.789) 2.044 2.442 ( -2.835 -0.923 0.061) 2.982 2.536 ( 1.467 -0.966 0.870) 1.960 2.545 ( -2.280 -0.689 -4.662) 5.235 2.587 ( -2.672 0.266 0.024) 2.685 2.875 ( 3.974 -1.840 1.744) 4.714 2.973 ( -6.170 -2.172 1.352) 6.679 3.025 ( 3.988 3.940 0.087) 5.607 3.084 ( 4.767 -1.503 1.797) 5.312 3.187 ( -1.595 0.651 -5.095) 5.379 3.343 ( 1.051 -1.097 2.650) 3.055 3.991 ( 1.728 2.198 0.914) 2.942 4.002 ( -2.759 4.199 -0.875) 5.100 4.517 ( 1.747 -7.050 -2.097) 7.560 4.662 ( -4.886 -6.106 1.607) 7.984 4.939 ( 2.311 4.442 -0.537) 5.036 4.999 ( 0.422 7.348 1.275) 7.470 5.237 ( -0.557 -1.495 0.204) 1.608 5.255 ( -2.484 -0.637 -0.693) 2.657 6.795 ( 4.547 0.875 -1.849) 4.986 6.945 ( 2.312 -3.341 -2.454) 4.747 6.961 ( -2.431 4.065 2.320) 5.274 7.147 ( -4.271 -2.324 3.337) 5.897 7.705 ( -2.218 2.335 -1.585) 3.590 7.735 ( 1.312 2.082 1.404) 2.834 7.845 ( -1.356 -0.733 -2.840) 3.232 7.922 ( 1.272 -2.561 1.797) 3.377 9.454 ( 0.133 -0.515 -0.890) 1.037 9.512 ( 0.137 -0.438 1.792) 1.850 9.717 ( -0.893 2.508 -3.134) 4.113 9.837 ( 3.992 -0.078 4.458) 5.985 9.851 ( 0.251 -1.692 -3.462) 3.861 10.027 ( -2.341 -0.419 3.002) 3.830 10.198 ( 1.998 -0.934 -3.230) 3.912 10.366 ( -4.360 1.235 1.650) 4.823 ======================= Grid point 13 (12/65) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -13.653 -0.000 -1.430) 13.728 1.304 ( -17.829 0.000 3.081) 18.093 1.490 ( -1.559 0.000 1.390) 2.088 1.539 ( -1.472 -0.000 -0.201) 1.485 1.561 ( 0.736 -0.000 -2.284) 2.400 1.596 ( 3.975 -0.000 -3.733) 5.453 1.643 ( -2.804 -0.000 -0.541) 2.856 1.666 ( -1.473 0.000 3.620) 3.908 1.760 ( -4.400 0.000 2.302) 4.965 1.775 ( -2.699 0.000 1.886) 3.293 1.910 ( 2.748 -0.000 -2.462) 3.689 1.930 ( 2.466 0.000 1.235) 2.758 1.960 ( 3.181 -0.000 -1.685) 3.600 1.986 ( -4.340 -0.000 -7.229) 8.432 2.056 ( 3.063 -0.000 -1.560) 3.437 2.127 ( -2.990 0.000 1.370) 3.289 2.132 ( -5.662 -0.000 -0.809) 5.720 2.162 ( 5.620 -0.000 -1.693) 5.870 2.281 ( -0.520 0.000 2.670) 2.720 2.447 ( -4.224 -0.000 -5.076) 6.603 2.453 ( 5.841 0.000 0.413) 5.856 2.598 ( 4.221 0.000 2.078) 4.705 2.635 ( 3.760 0.000 -0.332) 3.775 2.661 ( 2.035 -0.000 -1.460) 2.505 2.721 ( 6.317 0.000 0.545) 6.340 3.007 ( -2.412 0.000 3.150) 3.967 3.041 ( 3.206 0.000 0.140) 3.209 3.106 ( -3.931 0.000 3.531) 5.284 3.166 ( -2.983 -0.000 -2.773) 4.073 3.321 ( -1.683 0.000 0.985) 1.950 3.896 ( -3.249 -0.000 -1.339) 3.514 4.202 ( 4.353 0.000 1.160) 4.505 4.549 ( 4.151 0.000 4.014) 5.775 4.695 ( 9.295 -0.000 -1.560) 9.425 4.893 ( -8.094 -0.000 -0.919) 8.146 4.980 ( -4.248 -0.000 -0.013) 4.248 5.138 ( 3.252 -0.000 -1.318) 3.509 5.462 ( 5.477 0.000 1.208) 5.608 6.773 ( -6.277 0.000 2.532) 6.769 6.916 ( -0.734 -0.000 -3.759) 3.830 6.970 ( -1.193 0.000 2.566) 2.829 7.112 ( 6.058 -0.000 -2.303) 6.481 7.659 ( -1.315 -0.000 -2.010) 2.402 7.731 ( -1.609 -0.000 -1.745) 2.373 7.898 ( 3.112 0.000 1.428) 3.424 7.985 ( 2.487 0.000 1.953) 3.162 9.454 ( 0.070 -0.000 -0.750) 0.754 9.510 ( 0.033 0.000 1.945) 1.945 9.593 ( -4.145 -0.000 -2.455) 4.817 9.891 ( -2.773 0.000 2.079) 3.466 9.896 ( 1.688 -0.000 -4.355) 4.670 10.033 ( 3.812 0.000 7.098) 8.057 10.231 ( -1.948 0.000 1.655) 2.556 10.368 ( 5.021 -0.000 -5.393) 7.369 ======================= Grid point 14 (13/65) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -12.005 -1.789 -3.029) 12.510 1.299 ( -10.979 -0.686 0.697) 11.022 1.419 ( -6.804 -4.584 0.331) 8.210 1.503 ( -5.682 -3.545 2.106) 7.021 1.527 ( 0.866 1.277 0.954) 1.814 1.641 ( 1.669 1.374 1.022) 2.391 1.646 ( 3.029 -3.125 -3.000) 5.286 1.658 ( -3.752 -0.181 1.022) 3.893 1.747 ( -1.560 0.753 1.072) 2.037 1.784 ( -2.369 0.309 -0.949) 2.571 1.824 ( 1.982 1.139 -2.512) 3.397 1.959 ( 3.309 -1.002 -0.040) 3.457 2.012 ( -1.162 -0.027 3.226) 3.429 2.036 ( 1.993 -0.766 -2.551) 3.327 2.072 ( 3.533 -0.036 0.324) 3.548 2.147 ( 0.982 -1.493 -1.019) 2.057 2.213 ( 1.511 4.879 -5.213) 7.298 2.287 ( -1.581 3.203 0.241) 3.580 2.302 ( 2.966 3.692 -1.465) 4.957 2.465 ( 0.658 2.640 0.848) 2.850 2.507 ( 4.165 -3.310 0.709) 5.367 2.560 ( -0.111 1.654 -0.653) 1.782 2.646 ( -0.690 -0.273 -1.601) 1.765 2.666 ( 2.303 -0.311 -0.207) 2.333 2.705 ( 0.850 2.346 0.914) 2.657 2.934 ( -7.947 -5.448 4.173) 10.500 2.998 ( -2.387 0.681 2.303) 3.387 3.049 ( 3.602 -0.503 -1.112) 3.803 3.250 ( -1.519 2.314 -2.219) 3.548 3.297 ( -0.140 0.063 1.624) 1.631 3.941 ( -0.648 1.392 -1.940) 2.474 4.094 ( 3.983 -5.241 1.687) 6.796 4.572 ( 0.897 7.606 4.692) 8.981 4.763 ( 7.942 2.714 -2.565) 8.777 4.867 ( -5.362 -3.482 -1.031) 6.476 4.945 ( -1.609 -3.207 0.143) 3.591 5.219 ( 2.511 3.711 -1.946) 4.885 5.392 ( 4.737 -3.372 1.933) 6.128 6.736 ( -5.106 1.912 3.034) 6.240 6.926 ( 0.118 -5.418 -4.080) 6.783 6.968 ( -1.129 4.514 3.669) 5.925 7.160 ( 3.840 -1.876 -4.258) 6.033 7.690 ( 0.109 0.353 -2.080) 2.113 7.783 ( 1.740 -1.066 0.941) 2.247 7.868 ( 0.310 1.686 -1.484) 2.267 7.938 ( 1.701 -0.248 3.294) 3.715 9.476 ( -0.058 0.239 0.479) 0.539 9.478 ( -0.173 0.250 -0.189) 0.358 9.668 ( -3.758 1.270 -4.320) 5.865 9.782 ( -1.685 -3.521 4.417) 5.894 9.932 ( 0.261 2.163 4.731) 5.208 9.993 ( 1.866 -0.815 -4.813) 5.226 10.240 ( 0.374 4.109 3.180) 5.209 10.422 ( 5.416 -2.906 -3.804) 7.228 ======================= Grid point 15 (14/65) ======================= q-point: ( 0.04 0.21 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -8.436 -4.695 1.949) 9.849 1.288 ( -6.036 3.152 -4.662) 8.252 1.400 ( -11.154 -0.865 0.737) 11.212 1.461 ( -6.792 1.529 -2.270) 7.323 1.504 ( 1.680 1.431 4.719) 5.210 1.580 ( -0.257 -1.048 2.163) 2.417 1.638 ( -0.770 0.688 -0.711) 1.253 1.667 ( -3.484 1.097 0.487) 3.685 1.767 ( 0.712 -1.967 -2.457) 3.227 1.813 ( -1.515 -0.856 -1.544) 2.326 1.883 ( 3.447 -2.926 0.465) 4.545 1.919 ( 4.124 2.791 -0.081) 4.980 1.958 ( -0.569 -0.583 2.334) 2.472 2.066 ( -0.008 0.367 -1.061) 1.123 2.084 ( 2.840 0.231 0.534) 2.899 2.135 ( 0.631 -0.976 -2.727) 2.965 2.257 ( 2.818 -0.409 2.291) 3.655 2.316 ( -1.312 -6.510 0.005) 6.641 2.381 ( 3.783 0.716 -0.512) 3.884 2.441 ( 1.046 4.705 -1.911) 5.185 2.507 ( 0.844 -1.244 2.369) 2.806 2.591 ( 2.339 0.717 -0.507) 2.498 2.617 ( -1.692 -2.742 1.758) 3.670 2.644 ( -2.822 -1.840 1.140) 3.556 2.707 ( 1.549 -0.977 3.677) 4.108 2.880 ( -4.697 5.896 -3.598) 8.353 3.017 ( -4.615 2.468 -0.046) 5.233 3.076 ( 1.999 -1.104 -3.551) 4.222 3.230 ( 0.602 -0.791 3.459) 3.599 3.332 ( -1.598 0.238 -1.734) 2.370 3.964 ( 2.020 -3.780 1.336) 4.490 4.025 ( 3.403 3.496 -1.263) 5.039 4.660 ( -0.199 6.243 3.052) 6.952 4.797 ( -1.513 -4.809 -2.550) 5.650 4.845 ( 0.115 -3.045 0.841) 3.161 4.900 ( 5.552 2.863 -2.228) 6.633 5.268 ( 3.365 -4.034 1.904) 5.587 5.337 ( 2.821 3.903 -1.221) 4.968 6.755 ( -3.003 4.249 2.334) 5.702 6.865 ( -1.770 -5.059 -2.450) 5.893 7.013 ( 0.463 4.751 2.701) 5.485 7.154 ( 0.341 -5.434 -3.498) 6.472 7.694 ( 1.956 -2.741 1.642) 3.746 7.764 ( 2.531 2.934 -1.565) 4.179 7.853 ( 0.520 -1.605 3.082) 3.513 7.966 ( 0.371 2.086 -2.002) 2.915 9.458 ( -0.214 0.159 0.806) 0.849 9.513 ( -0.424 0.131 -1.726) 1.782 9.640 ( -2.138 -2.605 2.951) 4.479 9.794 ( -3.086 2.662 -3.803) 5.574 9.888 ( 0.524 0.945 3.732) 3.885 10.056 ( 1.246 -1.004 -4.311) 4.598 10.259 ( 2.283 3.691 4.476) 6.235 10.397 ( 4.496 -4.227 -2.249) 6.569 ======================= Grid point 16 (15/65) ======================= q-point: ( 0.04 -0.04 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -13.213 3.429 0.000) 13.651 1.349 ( -14.317 -0.943 0.000) 14.348 1.454 ( -1.322 3.315 0.000) 3.569 1.466 ( -0.960 3.072 0.000) 3.219 1.560 ( -3.815 4.059 0.000) 5.570 1.564 ( -1.593 -0.792 0.000) 1.779 1.635 ( 2.948 -2.802 -0.000) 4.067 1.729 ( -1.371 7.389 0.000) 7.515 1.733 ( -2.084 -1.874 -0.000) 2.803 1.807 ( 2.172 -0.024 -0.000) 2.172 1.852 ( -2.114 -4.273 -0.000) 4.768 1.870 ( 3.419 -0.411 -0.000) 3.444 1.989 ( 4.286 3.459 -0.000) 5.508 2.062 ( -8.720 -7.969 -0.000) 11.813 2.073 ( 3.036 -1.961 -0.000) 3.614 2.112 ( -2.409 -2.885 -0.000) 3.759 2.154 ( -2.766 -0.792 0.000) 2.878 2.193 ( 1.799 -2.790 -0.000) 3.320 2.402 ( -8.399 -3.429 0.000) 9.072 2.408 ( 3.720 -4.762 -0.000) 6.043 2.437 ( 5.526 1.642 -0.000) 5.765 2.595 ( 2.373 2.090 0.000) 3.162 2.616 ( 0.664 2.093 0.000) 2.196 2.643 ( 5.143 -0.646 -0.000) 5.183 2.707 ( 5.715 1.305 -0.000) 5.863 3.004 ( 1.664 3.266 0.000) 3.666 3.087 ( 2.037 -2.469 -0.000) 3.200 3.088 ( -6.454 2.632 0.000) 6.969 3.164 ( -2.689 -0.925 0.000) 2.844 3.338 ( -1.994 -0.647 0.000) 2.097 3.895 ( -1.649 -1.359 0.000) 2.137 4.133 ( 4.580 5.220 0.000) 6.944 4.691 ( 6.854 -0.394 -0.000) 6.865 4.693 ( 3.936 -7.100 -0.000) 8.118 4.838 ( -6.014 3.132 0.000) 6.781 4.973 ( -0.446 1.077 0.000) 1.166 5.165 ( 2.370 -3.208 -0.000) 3.988 5.432 ( 4.563 3.437 -0.000) 5.713 6.813 ( -4.503 -1.771 0.000) 4.838 6.826 ( -1.840 4.085 0.000) 4.480 7.062 ( -1.158 -5.329 -0.000) 5.454 7.068 ( 3.710 2.403 -0.000) 4.420 7.637 ( -0.025 -0.715 -0.000) 0.715 7.759 ( -1.232 -3.072 -0.000) 3.310 7.867 ( 3.697 3.520 0.000) 5.105 8.008 ( 1.681 0.100 -0.000) 1.684 9.451 ( -0.036 -0.224 -0.000) 0.227 9.533 ( -0.263 -0.082 0.000) 0.276 9.576 ( -3.354 -0.793 0.000) 3.446 9.853 ( 1.291 -0.206 -0.000) 1.308 9.886 ( -2.863 2.168 0.000) 3.591 10.104 ( 2.568 0.467 -0.000) 2.610 10.268 ( 2.859 2.358 -0.000) 3.706 10.318 ( 2.114 -4.753 -0.000) 5.202 ======================= Grid point 17 (16/65) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -20.960 -0.000 0.000) 20.960 0.487 ( -23.016 -0.000 0.000) 23.016 0.721 ( -33.729 -0.000 0.000) 33.729 1.455 ( -4.725 -0.000 0.000) 4.725 1.513 ( -1.407 -0.000 0.000) 1.407 1.515 ( 0.685 0.000 -0.000) 0.685 1.594 ( -2.490 -0.000 0.000) 2.490 1.698 ( -3.106 -0.000 0.000) 3.106 1.703 ( -0.020 -0.000 0.000) 0.020 1.800 ( 3.687 0.000 -0.000) 3.687 1.802 ( -1.318 -0.000 0.000) 1.318 1.848 ( 6.760 0.000 -0.000) 6.760 1.957 ( 2.938 0.000 -0.000) 2.938 2.049 ( 2.210 0.000 -0.000) 2.210 2.137 ( 4.716 0.000 -0.000) 4.716 2.191 ( 1.723 0.000 -0.000) 1.723 2.206 ( 1.777 0.000 -0.000) 1.777 2.259 ( 2.155 0.000 -0.000) 2.155 2.299 ( -0.598 -0.000 0.000) 0.598 2.563 ( 3.085 0.000 -0.000) 3.085 2.597 ( 0.641 0.000 -0.000) 0.641 2.611 ( -2.293 -0.000 0.000) 2.293 2.763 ( -1.156 -0.000 0.000) 1.156 2.794 ( -8.118 -0.000 0.000) 8.118 2.820 ( -4.919 -0.000 0.000) 4.919 2.891 ( 2.305 0.000 -0.000) 2.305 2.915 ( 4.008 0.000 -0.000) 4.008 3.108 ( 1.438 0.000 -0.000) 1.438 3.122 ( 1.125 0.000 -0.000) 1.125 3.258 ( -0.754 -0.000 0.000) 0.754 3.789 ( -1.207 -0.000 0.000) 1.207 4.427 ( 6.085 0.000 -0.000) 6.085 4.606 ( -3.813 -0.000 0.000) 3.813 4.762 ( -6.495 -0.000 0.000) 6.495 4.883 ( 5.565 0.000 -0.000) 5.565 5.053 ( 6.241 0.000 -0.000) 6.241 5.215 ( 1.229 0.000 -0.000) 1.229 5.616 ( 1.373 0.000 -0.000) 1.373 6.634 ( -1.976 -0.000 0.000) 1.976 6.775 ( -2.060 -0.000 0.000) 2.060 6.992 ( 0.517 0.000 -0.000) 0.517 7.266 ( 2.333 0.000 -0.000) 2.333 7.620 ( 0.071 0.000 -0.000) 0.071 7.656 ( -0.932 -0.000 0.000) 0.932 8.043 ( 2.166 0.000 -0.000) 2.166 8.073 ( 0.807 0.000 -0.000) 0.807 9.436 ( -0.410 -0.000 0.000) 0.410 9.455 ( -1.332 -0.000 0.000) 1.332 9.519 ( -0.363 -0.000 0.000) 0.363 9.832 ( -0.844 -0.000 0.000) 0.844 9.897 ( 0.524 0.000 -0.000) 0.524 10.201 ( -0.577 -0.000 0.000) 0.577 10.304 ( 2.649 0.000 -0.000) 2.649 10.413 ( 1.804 0.000 -0.000) 1.804 ======================= Grid point 18 (17/65) ======================= q-point: ( 0.06 -0.31 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -5.617 11.232 -10.655) 16.470 0.657 ( -13.584 8.398 -8.398) 18.043 1.203 ( -19.227 14.191 -11.401) 26.477 1.343 ( -2.672 -5.344 6.540) 8.858 1.421 ( -3.218 -3.477 2.286) 5.260 1.533 ( -1.356 0.144 -0.301) 1.397 1.596 ( -2.100 -0.983 2.986) 3.781 1.650 ( 0.689 3.361 2.704) 4.369 1.686 ( -1.377 -2.955 -3.002) 4.432 1.759 ( 6.989 -3.255 0.138) 7.711 1.851 ( -0.273 -1.127 -3.356) 3.550 1.950 ( 3.817 4.717 -2.521) 6.571 1.993 ( -0.128 4.616 -0.245) 4.624 2.069 ( 2.892 -0.540 -1.845) 3.473 2.161 ( 1.041 -0.806 0.385) 1.372 2.176 ( 1.801 -2.128 -0.131) 2.791 2.197 ( -0.078 -0.321 -0.679) 0.755 2.275 ( 0.309 2.865 -1.290) 3.158 2.385 ( 4.693 3.763 -2.112) 6.375 2.512 ( -6.898 -4.640 6.258) 10.405 2.534 ( 0.640 -3.127 1.486) 3.521 2.609 ( 1.720 -0.182 -2.237) 2.827 2.656 ( -3.620 -1.673 1.343) 4.208 2.755 ( 1.744 -1.208 1.319) 2.499 2.792 ( -0.832 -0.951 2.766) 3.041 2.897 ( 2.150 -3.795 -0.097) 4.362 2.924 ( -1.199 0.469 -1.270) 1.808 3.061 ( -0.135 -6.306 -2.695) 6.859 3.174 ( 0.211 4.000 -0.325) 4.019 3.300 ( 1.344 0.832 0.696) 1.727 3.897 ( 0.224 6.322 -2.717) 6.885 4.295 ( 2.282 -6.424 1.926) 7.084 4.601 ( -3.675 -1.106 -0.489) 3.869 4.617 ( -4.558 1.002 2.987) 5.541 5.043 ( 4.724 -3.067 -4.510) 7.216 5.115 ( 8.949 12.495 11.551) 19.226 5.312 ( 2.325 4.633 -1.744) 5.470 5.565 ( 1.968 -3.225 1.234) 3.974 6.635 ( -2.317 5.206 3.112) 6.493 6.814 ( 0.436 -8.447 -7.689) 11.431 7.035 ( 0.988 5.044 3.436) 6.183 7.199 ( 1.254 -6.985 -2.562) 7.545 7.693 ( 1.549 4.185 -2.152) 4.955 7.744 ( -0.673 4.740 -2.639) 5.467 7.990 ( 2.393 -2.725 1.956) 4.120 8.036 ( 0.387 -2.092 1.627) 2.678 9.447 ( -0.141 0.460 -0.541) 0.724 9.490 ( -1.220 1.072 -1.158) 1.995 9.507 ( -0.327 0.572 -0.069) 0.663 9.766 ( -1.701 -3.663 2.863) 4.950 9.929 ( 0.398 -0.959 -3.345) 3.503 10.007 ( -3.052 -0.410 4.126) 5.148 10.421 ( 4.455 2.344 -2.274) 5.523 10.556 ( 5.521 4.274 2.420) 7.390 ======================= Grid point 19 (18/65) ======================= q-point: ( 0.06 -0.56 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -4.359 4.827 -9.942) 11.880 0.989 ( -4.359 -4.827 9.942) 11.880 1.117 ( 1.240 -9.939 4.982) 11.186 1.117 ( 1.240 9.939 -4.982) 11.186 1.525 ( -4.334 0.833 -2.183) 4.923 1.525 ( -4.334 -0.833 2.183) 4.923 1.650 ( 0.265 1.240 -5.016) 5.174 1.650 ( 0.265 -1.240 5.016) 5.174 1.679 ( 0.466 -1.450 -3.655) 3.960 1.679 ( 0.466 1.450 3.655) 3.960 2.013 ( -6.025 2.009 -4.339) 7.692 2.013 ( -6.025 -2.009 4.339) 7.692 2.061 ( 2.251 -0.037 -1.266) 2.583 2.061 ( 2.251 0.037 1.266) 2.583 2.124 ( -1.586 -3.527 0.109) 3.869 2.124 ( -1.586 3.527 -0.109) 3.869 2.244 ( -1.905 1.991 -5.410) 6.071 2.244 ( -1.905 -1.991 5.410) 6.071 2.400 ( 1.323 -4.242 -1.190) 4.600 2.400 ( 1.323 4.242 1.190) 4.600 2.557 ( 4.702 1.549 -3.925) 6.317 2.557 ( 4.702 -1.549 3.925) 6.317 2.682 ( 1.266 1.796 -3.164) 3.852 2.682 ( 1.266 -1.796 3.164) 3.852 2.792 ( 0.217 -0.749 0.166) 0.797 2.792 ( 0.217 0.749 -0.166) 0.797 2.975 ( -2.940 -6.072 -3.415) 7.561 2.975 ( -2.940 6.072 3.415) 7.561 3.264 ( 0.187 -2.392 0.625) 2.479 3.264 ( 0.187 2.392 -0.625) 2.479 4.104 ( 1.351 -7.035 3.053) 7.787 4.104 ( 1.351 7.035 -3.053) 7.787 4.597 ( -3.083 -2.531 -3.011) 4.998 4.597 ( -3.083 2.531 3.011) 4.998 5.092 ( 5.403 -4.555 -8.749) 11.247 5.092 ( 5.403 4.555 8.749) 11.247 5.447 ( 2.471 -4.574 1.710) 5.472 5.447 ( 2.471 4.574 -1.710) 5.472 6.725 ( -1.187 -9.148 -4.990) 10.488 6.725 ( -1.187 9.148 4.990) 10.488 7.099 ( 0.381 -7.429 -4.096) 8.492 7.099 ( 0.381 7.429 4.096) 8.492 7.832 ( 2.022 -0.522 -1.417) 2.524 7.832 ( 2.022 0.522 1.417) 2.524 7.934 ( 0.201 0.444 -1.031) 1.141 7.934 ( 0.201 -0.444 1.031) 1.141 9.473 ( 0.056 0.509 -0.952) 1.081 9.473 ( 0.056 -0.509 0.952) 1.081 9.616 ( -1.692 3.510 -3.808) 5.449 9.616 ( -1.692 -3.510 3.808) 5.449 9.963 ( -0.705 -3.671 -5.353) 6.529 9.963 ( -0.705 3.671 5.353) 6.529 10.519 ( 3.794 -5.233 -8.400) 10.599 10.519 ( 3.794 5.233 8.400) 10.599 ======================= Grid point 22 (19/65) ======================= q-point: ( 0.07 0.18 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 14.616 0.000 9.366) 17.359 0.512 ( 18.149 0.000 6.276) 19.203 1.018 ( 23.984 0.000 22.539) 32.913 1.432 ( 0.788 -0.000 -5.677) 5.731 1.446 ( 5.039 -0.000 -1.177) 5.175 1.544 ( 1.634 0.000 0.556) 1.726 1.575 ( 0.597 -0.000 -3.570) 3.619 1.614 ( 2.048 -0.000 -5.226) 5.613 1.716 ( 1.353 0.000 1.711) 2.182 1.807 ( -3.952 0.000 1.147) 4.115 1.847 ( -1.777 0.000 4.568) 4.901 1.918 ( -2.867 -0.000 -1.324) 3.158 1.930 ( -2.951 0.000 5.324) 6.087 2.102 ( -2.421 -0.000 -2.538) 3.507 2.138 ( -3.001 0.000 4.247) 5.200 2.192 ( -1.805 -0.000 0.106) 1.808 2.206 ( -1.998 -0.000 0.071) 1.999 2.290 ( -2.462 0.000 2.397) 3.436 2.299 ( -1.498 0.000 0.365) 1.542 2.564 ( 3.814 -0.000 -2.863) 4.769 2.567 ( -1.664 -0.000 -0.216) 1.678 2.624 ( -1.287 0.000 0.857) 1.546 2.701 ( 8.851 -0.000 -5.308) 10.321 2.771 ( -0.862 -0.000 -2.347) 2.500 2.771 ( 6.417 -0.000 -2.308) 6.820 2.895 ( -4.335 -0.000 -1.999) 4.773 3.022 ( -11.163 0.000 4.767) 12.138 3.134 ( -2.716 0.000 3.248) 4.234 3.145 ( -0.394 0.000 2.262) 2.296 3.257 ( 0.575 -0.000 -0.175) 0.601 3.819 ( 0.524 0.000 3.135) 3.179 4.410 ( -5.811 -0.000 -1.644) 6.039 4.621 ( 4.065 0.000 1.356) 4.285 4.670 ( 5.412 -0.000 -15.310) 16.238 4.748 ( 5.772 -0.000 -1.236) 5.903 5.090 ( -6.263 0.000 3.672) 7.261 5.248 ( -1.238 0.000 2.517) 2.805 5.602 ( -1.413 -0.000 -1.360) 1.962 6.580 ( 3.063 -0.000 -3.585) 4.715 6.948 ( -6.604 0.000 10.829) 12.684 6.965 ( -0.475 -0.000 -2.694) 2.735 7.290 ( -2.311 0.000 2.503) 3.407 7.636 ( 0.051 0.000 1.686) 1.687 7.678 ( 0.844 0.000 2.190) 2.347 8.021 ( -2.048 -0.000 -2.363) 3.127 8.059 ( -1.087 -0.000 -1.289) 1.687 9.442 ( 0.347 0.000 0.564) 0.662 9.473 ( 1.511 0.000 1.969) 2.481 9.506 ( 0.024 -0.000 -1.051) 1.051 9.813 ( 0.892 -0.000 -1.928) 2.125 9.919 ( 1.419 -0.000 -1.219) 1.871 10.170 ( -3.783 -0.000 -4.009) 5.513 10.184 ( 0.575 -0.000 -1.800) 1.890 10.535 ( -1.229 0.000 6.825) 6.935 ======================= Grid point 23 (20/65) ======================= q-point: ( 0.07 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 22.344 4.105 -0.000) 22.718 0.532 ( 9.270 14.078 0.000) 16.856 1.079 ( 23.363 22.322 0.000) 32.312 1.425 ( 2.589 -2.184 -0.000) 3.388 1.442 ( 1.600 -4.455 -0.000) 4.733 1.523 ( 1.024 -0.111 -0.000) 1.030 1.629 ( -0.571 -0.727 -0.000) 0.925 1.631 ( 3.042 -7.660 -0.000) 8.242 1.696 ( -2.250 3.284 0.000) 3.981 1.782 ( 0.280 -0.081 -0.000) 0.292 1.799 ( -6.382 -3.019 0.000) 7.061 1.933 ( -3.682 5.699 0.000) 6.785 1.991 ( 0.500 4.885 0.000) 4.911 2.033 ( -3.847 -0.059 0.000) 3.847 2.172 ( -0.979 -0.414 0.000) 1.063 2.175 ( -1.826 -2.608 -0.000) 3.184 2.207 ( -3.815 3.262 0.000) 5.020 2.235 ( 2.339 -0.821 -0.000) 2.478 2.368 ( -3.489 4.311 0.000) 5.546 2.560 ( -0.901 -3.711 -0.000) 3.819 2.575 ( -0.507 -1.199 -0.000) 1.301 2.583 ( 0.159 0.791 0.000) 0.807 2.662 ( 10.301 -5.426 -0.000) 11.643 2.770 ( -2.113 -2.080 -0.000) 2.964 2.825 ( 1.085 -0.675 -0.000) 1.278 2.850 ( -1.265 -3.516 -0.000) 3.737 2.939 ( 3.254 3.189 0.000) 4.556 3.033 ( -0.666 -6.547 -0.000) 6.581 3.170 ( -1.181 3.932 0.000) 4.105 3.307 ( -1.541 1.012 0.000) 1.844 3.870 ( 0.014 6.576 0.000) 6.576 4.314 ( -2.500 -6.422 -0.000) 6.892 4.589 ( 3.459 -1.562 -0.000) 3.795 4.655 ( 5.469 0.922 -0.000) 5.546 4.995 ( -4.492 -4.280 -0.000) 6.205 5.265 ( -15.694 9.512 0.000) 18.351 5.283 ( -2.449 4.943 0.000) 5.517 5.577 ( -2.006 -3.359 -0.000) 3.912 6.672 ( 2.373 4.677 0.000) 5.244 6.717 ( 2.153 -4.900 -0.000) 5.352 7.071 ( -1.413 5.587 0.000) 5.762 7.175 ( -1.363 -6.991 -0.000) 7.123 7.669 ( -0.958 3.337 0.000) 3.472 7.718 ( 0.684 5.264 0.000) 5.308 8.009 ( -2.508 -3.036 -0.000) 3.938 8.053 ( -0.259 -1.986 -0.000) 2.003 9.442 ( 0.120 0.478 0.000) 0.492 9.473 ( 1.436 1.724 0.000) 2.244 9.514 ( 0.344 -0.319 -0.000) 0.469 9.794 ( 1.562 -3.345 -0.000) 3.692 9.883 ( -0.129 -1.357 -0.000) 1.364 10.067 ( 4.042 0.758 -0.000) 4.113 10.372 ( -1.681 -3.728 -0.000) 4.089 10.605 ( -11.714 8.927 0.000) 14.728 ======================= Grid point 24 (21/65) ======================= q-point: ( 0.07 -0.32 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 11.404 9.138 -9.795) 17.593 0.963 ( -0.078 14.998 -5.531) 15.985 1.210 ( 3.330 -6.016 9.462) 11.696 1.276 ( -2.372 -6.911 8.751) 11.400 1.483 ( 3.815 0.221 -1.810) 4.228 1.510 ( 2.606 -5.673 -5.586) 8.377 1.555 ( 2.746 2.262 -4.005) 5.357 1.649 ( 3.813 5.970 1.395) 7.220 1.700 ( -4.172 -0.778 1.093) 4.382 1.758 ( -1.346 4.169 3.840) 5.826 1.900 ( 5.387 5.291 -5.920) 9.595 2.024 ( -1.365 3.157 -0.888) 3.552 2.066 ( -2.155 0.682 0.192) 2.268 2.098 ( -2.585 -0.744 0.722) 2.786 2.129 ( 0.115 1.435 0.729) 1.613 2.140 ( 2.541 -0.109 0.545) 2.601 2.193 ( 3.279 0.413 0.482) 3.339 2.325 ( -0.961 -0.460 -2.902) 3.091 2.399 ( 4.083 -3.004 6.678) 8.384 2.435 ( -1.209 -2.128 1.706) 2.984 2.494 ( -3.560 1.478 -1.191) 4.035 2.616 ( -1.440 -0.267 -0.337) 1.503 2.633 ( -3.196 -1.178 0.039) 3.407 2.737 ( -0.660 -2.184 2.510) 3.392 2.739 ( -0.674 0.578 -3.522) 3.633 2.801 ( 0.530 -3.293 -0.941) 3.465 2.908 ( 1.282 -6.695 -3.448) 7.639 3.027 ( 3.972 6.196 2.178) 7.675 3.248 ( -0.987 2.102 -0.759) 2.443 3.279 ( 0.247 -2.765 0.611) 2.843 4.053 ( -1.243 7.445 -2.225) 7.869 4.154 ( -1.566 -6.639 2.127) 7.145 4.553 ( 2.521 -3.060 -1.692) 4.311 4.658 ( 3.369 1.938 3.349) 5.130 4.949 ( -2.957 -5.718 -6.400) 9.078 5.248 ( -8.168 1.645 7.486) 11.201 5.415 ( -2.469 4.666 -1.587) 5.512 5.476 ( -2.689 -4.528 1.196) 5.400 6.634 ( 1.904 -7.497 -4.336) 8.868 6.803 ( 0.920 9.561 3.176) 10.116 7.036 ( -0.471 -7.357 -2.505) 7.786 7.174 ( -0.475 7.417 3.709) 8.306 7.778 ( -1.471 3.256 -2.974) 4.649 7.850 ( -1.106 3.734 -0.296) 3.905 7.914 ( -2.089 -3.234 0.020) 3.850 7.970 ( 0.435 -3.975 1.580) 4.299 9.459 ( -0.327 0.551 -0.524) 0.828 9.492 ( 0.296 -0.330 1.082) 1.169 9.555 ( 1.515 3.192 -2.606) 4.391 9.683 ( 1.874 -3.736 3.121) 5.216 9.876 ( 0.761 -3.019 -3.713) 4.846 10.065 ( 0.620 3.516 5.608) 6.648 10.362 ( -1.836 -4.875 -8.075) 9.610 10.657 ( -6.151 3.688 5.909) 9.293 ======================= Grid point 25 (22/65) ======================= q-point: ( 0.07 0.43 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 7.519 -11.467 8.771) 16.277 0.867 ( -0.472 -6.373 16.379) 17.581 1.177 ( 3.822 8.732 -8.540) 12.798 1.342 ( 1.947 7.122 -3.883) 8.342 1.434 ( 10.009 -4.412 4.307) 11.756 1.502 ( 2.081 -2.427 -4.044) 5.155 1.568 ( 2.596 -3.682 0.134) 4.507 1.620 ( -0.167 -0.736 2.522) 2.633 1.741 ( -0.133 2.351 2.473) 3.415 1.783 ( -4.526 4.351 2.579) 6.787 1.926 ( 5.093 -1.888 5.763) 7.919 1.991 ( 1.346 -3.918 0.073) 4.144 2.021 ( -4.296 -2.011 3.674) 6.000 2.080 ( -0.758 1.070 0.430) 1.380 2.164 ( 0.926 2.678 0.332) 2.854 2.178 ( -1.720 1.557 -0.270) 2.336 2.236 ( -0.994 0.928 3.326) 3.593 2.273 ( -1.604 -4.259 -0.982) 4.656 2.379 ( 7.557 6.667 -4.851) 11.185 2.435 ( -1.402 -2.852 -0.452) 3.210 2.515 ( 0.252 1.584 -0.184) 1.614 2.596 ( -1.949 0.680 -4.286) 4.757 2.652 ( -1.801 -0.831 2.160) 2.932 2.716 ( -0.784 0.924 -3.257) 3.475 2.751 ( 0.900 -1.804 -1.255) 2.375 2.847 ( -2.637 0.051 -3.366) 4.276 2.948 ( -2.020 6.134 -1.299) 6.588 3.117 ( 1.539 5.984 3.035) 6.884 3.178 ( 1.106 -4.477 0.140) 4.613 3.283 ( -0.889 -0.711 -1.089) 1.576 3.959 ( -0.724 -5.735 3.719) 6.874 4.250 ( -1.837 6.420 -2.773) 7.231 4.533 ( 2.482 -3.377 -4.317) 6.016 4.639 ( 3.891 1.143 2.193) 4.611 4.917 ( -2.146 -11.651 -8.574) 14.624 5.150 ( -5.964 1.571 6.107) 8.680 5.349 ( -2.308 -4.025 2.160) 5.118 5.535 ( -1.937 3.134 -1.813) 4.106 6.567 ( 2.503 -5.137 -4.053) 7.006 6.938 ( -0.830 6.386 4.037) 7.600 6.969 ( -1.035 -0.789 -2.109) 2.478 7.263 ( -1.066 7.048 4.149) 8.248 7.735 ( -1.555 -4.859 2.242) 5.573 7.799 ( 0.279 -4.397 2.921) 5.286 7.939 ( -1.796 1.709 -3.527) 4.311 8.000 ( -1.075 2.688 -2.105) 3.579 9.462 ( 0.250 -0.409 1.067) 1.170 9.482 ( -0.398 0.359 -0.873) 1.024 9.550 ( 1.642 -2.338 3.393) 4.435 9.700 ( 1.847 4.054 -3.992) 5.982 9.883 ( 2.100 -3.506 -4.993) 6.453 10.044 ( -0.521 4.006 4.607) 6.127 10.363 ( -4.899 -8.647 -5.870) 11.543 10.615 ( -2.174 3.150 6.199) 7.286 ======================= Grid point 26 (23/65) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 12.314 0.000 3.267) 12.740 1.257 ( 16.803 0.000 -1.220) 16.847 1.480 ( 1.196 0.000 -0.023) 1.196 1.529 ( 1.784 -0.000 -0.884) 1.991 1.592 ( 2.116 -0.000 -3.916) 4.451 1.595 ( -0.862 0.000 0.756) 1.147 1.640 ( 1.239 -0.000 -1.393) 1.864 1.678 ( 0.389 0.000 1.571) 1.619 1.733 ( 2.540 0.000 2.094) 3.292 1.761 ( 1.916 0.000 1.466) 2.413 1.898 ( -0.909 -0.000 -2.042) 2.235 1.930 ( -3.751 0.000 0.576) 3.795 2.010 ( -1.449 0.000 2.619) 2.993 2.040 ( -4.583 -0.000 -0.762) 4.646 2.096 ( 1.544 -0.000 -1.900) 2.448 2.116 ( -0.937 0.000 2.799) 2.952 2.198 ( -0.157 0.000 6.503) 6.505 2.209 ( -4.570 0.000 3.642) 5.844 2.253 ( 2.517 0.000 -0.348) 2.541 2.438 ( -3.409 -0.000 -1.635) 3.781 2.530 ( 3.026 0.000 3.166) 4.379 2.557 ( -5.565 -0.000 -1.754) 5.835 2.652 ( -1.391 0.000 1.346) 1.936 2.669 ( -2.022 -0.000 -1.396) 2.457 2.676 ( -2.041 -0.000 -3.531) 4.079 2.970 ( 3.768 -0.000 -0.901) 3.874 3.023 ( 5.888 -0.000 -4.565) 7.450 3.054 ( -5.312 0.000 1.321) 5.474 3.215 ( 2.908 0.000 2.510) 3.841 3.295 ( -0.106 -0.000 -1.858) 1.861 3.928 ( 2.708 0.000 1.934) 3.328 4.176 ( -4.206 -0.000 -1.589) 4.496 4.462 ( -1.299 -0.000 -4.960) 5.127 4.730 ( -9.120 0.000 2.044) 9.346 4.906 ( 6.145 0.000 0.102) 6.146 4.990 ( 5.567 0.000 1.246) 5.704 5.168 ( -3.847 0.000 1.875) 4.279 5.432 ( -5.429 -0.000 -2.005) 5.787 6.719 ( 6.608 -0.000 -3.094) 7.296 6.913 ( 1.194 -0.000 -3.303) 3.512 7.000 ( -0.728 0.000 4.928) 4.981 7.169 ( -6.360 0.000 3.612) 7.314 7.704 ( 1.250 0.000 2.612) 2.895 7.767 ( 0.986 0.000 1.791) 2.045 7.864 ( -2.067 -0.000 -2.058) 2.917 7.936 ( -2.483 -0.000 -3.114) 3.983 9.474 ( -0.148 -0.000 -1.760) 1.766 9.474 ( 0.096 0.000 1.392) 1.396 9.655 ( 4.425 0.000 4.126) 6.050 9.840 ( 2.377 -0.000 -3.323) 4.086 9.891 ( -1.312 -0.000 -5.956) 6.099 10.004 ( -3.228 0.000 4.980) 5.935 10.188 ( 2.075 -0.000 -2.909) 3.573 10.455 ( -6.104 0.000 3.938) 7.264 ======================= Grid point 27 (24/65) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 12.959 -2.975 1.444) 13.375 1.328 ( 13.489 0.835 -1.959) 13.656 1.429 ( 5.447 -4.624 -0.771) 7.186 1.526 ( 1.912 -2.187 1.774) 3.404 1.545 ( 0.402 0.269 -1.040) 1.147 1.559 ( -0.063 -2.920 1.912) 3.491 1.643 ( -1.863 1.295 0.532) 2.331 1.699 ( 1.505 1.176 -2.696) 3.304 1.749 ( 0.995 -5.634 1.513) 5.918 1.799 ( 1.057 0.904 -0.762) 1.586 1.813 ( -0.031 3.459 -2.035) 4.013 1.927 ( -2.168 0.934 3.342) 4.092 1.999 ( -4.464 -3.268 0.884) 5.603 2.062 ( -1.649 2.516 -1.185) 3.233 2.085 ( 3.227 -0.822 -0.612) 3.386 2.110 ( 2.561 5.932 2.950) 7.103 2.152 ( 0.344 2.730 0.106) 2.753 2.226 ( -0.774 2.415 3.165) 4.056 2.346 ( -0.178 4.983 -2.881) 5.759 2.446 ( 0.355 0.887 1.488) 1.768 2.483 ( 0.195 1.470 3.895) 4.168 2.571 ( -1.489 -1.649 -2.158) 3.097 2.631 ( -2.958 -0.881 0.311) 3.102 2.646 ( -2.442 -0.863 1.263) 2.881 2.717 ( -5.761 -0.513 0.422) 5.799 2.987 ( 1.443 -3.239 -1.958) 4.050 3.043 ( -0.247 0.940 -2.091) 2.306 3.073 ( 3.972 -1.999 -2.891) 5.304 3.198 ( 1.296 1.995 2.924) 3.770 3.326 ( 1.406 0.430 -1.215) 1.907 3.909 ( 1.352 1.381 1.377) 2.373 4.122 ( -4.410 -5.216 -1.181) 6.932 4.653 ( -2.823 6.868 -3.625) 8.263 4.717 ( -7.445 1.581 2.158) 7.911 4.847 ( 5.919 -3.365 0.928) 6.871 4.960 ( 0.964 -1.809 -1.143) 2.347 5.183 ( -2.492 3.480 1.754) 4.625 5.421 ( -4.617 -3.425 -1.167) 5.866 6.788 ( 4.731 1.814 -2.344) 5.583 6.858 ( 1.111 -4.494 3.038) 5.537 7.032 ( 1.113 4.960 -2.920) 5.862 7.094 ( -3.704 -2.167 2.665) 5.052 7.654 ( -0.014 0.608 1.650) 1.759 7.775 ( 0.714 2.520 1.389) 2.964 7.860 ( -3.074 -2.626 -0.451) 4.069 7.989 ( -1.682 -0.128 -2.035) 2.644 9.457 ( 0.078 0.213 0.733) 0.767 9.512 ( 0.170 0.149 -1.877) 1.891 9.602 ( 3.435 0.971 2.666) 4.456 9.856 ( 2.449 -2.730 -3.090) 4.796 9.898 ( -1.310 -0.089 4.249) 4.447 10.035 ( -1.716 0.624 -5.514) 5.809 10.284 ( -0.880 3.311 -1.145) 3.612 10.345 ( -4.491 -1.456 4.056) 6.225 ======================= Grid point 28 (25/65) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 8.547 4.983 -0.000) 9.894 1.352 ( 5.805 -1.983 -0.000) 6.134 1.408 ( 6.534 -0.416 -0.000) 6.547 1.417 ( 2.787 -0.278 -0.000) 2.801 1.504 ( 4.338 -0.631 -0.000) 4.383 1.540 ( 2.431 -2.062 -0.000) 3.188 1.653 ( 7.723 -1.259 -0.000) 7.825 1.655 ( -1.659 -0.480 0.000) 1.727 1.805 ( -0.072 4.045 0.000) 4.045 1.826 ( -3.537 1.608 0.000) 3.885 1.882 ( -2.740 0.714 0.000) 2.832 1.905 ( -2.877 -1.600 0.000) 3.292 1.936 ( 0.552 1.003 0.000) 1.145 2.071 ( -0.218 -0.442 -0.000) 0.493 2.083 ( -2.529 -0.389 0.000) 2.559 2.175 ( 1.543 1.649 0.000) 2.259 2.227 ( -3.923 1.033 0.000) 4.057 2.315 ( 1.401 6.017 0.000) 6.178 2.390 ( -3.978 -1.781 0.000) 4.359 2.462 ( 1.191 -2.540 -0.000) 2.805 2.478 ( -2.409 0.885 0.000) 2.566 2.577 ( -1.064 -1.019 -0.000) 1.473 2.604 ( 11.610 7.444 -0.000) 13.791 2.654 ( -5.080 0.376 0.000) 5.094 2.659 ( -5.491 -3.297 0.000) 6.405 2.914 ( 0.904 -4.513 -0.000) 4.603 3.019 ( 8.494 -3.744 -0.000) 9.283 3.131 ( -2.981 1.139 0.000) 3.191 3.178 ( -0.333 0.627 0.000) 0.711 3.349 ( 2.069 -0.097 -0.000) 2.071 3.951 ( -1.706 3.833 0.000) 4.195 4.037 ( -3.668 -3.427 -0.000) 5.020 4.630 ( 0.221 -6.260 -0.000) 6.263 4.823 ( 0.991 1.946 0.000) 2.184 4.834 ( 1.402 4.853 0.000) 5.051 4.926 ( -6.946 -2.436 0.000) 7.361 5.248 ( -3.370 4.224 0.000) 5.404 5.348 ( -2.685 -3.925 -0.000) 4.755 6.732 ( 3.343 -4.018 -0.000) 5.227 6.889 ( 1.578 5.190 0.000) 5.424 6.987 ( -0.486 -4.672 -0.000) 4.697 7.189 ( -0.330 5.681 0.000) 5.691 7.677 ( -1.807 2.677 0.000) 3.230 7.783 ( -3.066 -3.706 -0.000) 4.810 7.819 ( -0.141 2.186 0.000) 2.191 7.985 ( -0.331 -2.168 -0.000) 2.193 9.451 ( 0.215 -0.224 -0.000) 0.310 9.532 ( 0.524 -0.213 -0.000) 0.566 9.612 ( 2.061 2.509 0.000) 3.247 9.832 ( 3.469 -2.465 -0.000) 4.256 9.850 ( -0.607 -0.653 -0.000) 0.891 10.110 ( -2.315 0.599 0.000) 2.391 10.201 ( -1.158 -3.463 -0.000) 3.652 10.418 ( -4.929 4.258 0.000) 6.513 ======================= Grid point 29 (26/65) ======================= q-point: ( 0.08 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 8.541 0.522 4.202) 9.533 1.307 ( 6.717 5.178 1.298) 8.580 1.412 ( 6.990 2.741 -0.713) 7.542 1.476 ( 5.798 1.145 -0.433) 5.926 1.494 ( 1.013 0.379 -2.831) 3.031 1.593 ( 1.899 0.332 -3.874) 4.327 1.623 ( 6.324 -0.846 -0.981) 6.455 1.652 ( -0.705 -0.517 -1.461) 1.703 1.796 ( -2.032 1.504 4.620) 5.266 1.832 ( 0.089 0.470 3.522) 3.555 1.870 ( -2.411 -1.361 1.781) 3.293 1.945 ( -3.063 2.871 -2.075) 4.683 1.960 ( 0.811 -0.605 -1.248) 1.607 2.065 ( -3.587 -0.152 -0.222) 3.597 2.071 ( -2.412 -0.381 0.682) 2.536 2.189 ( 0.738 3.642 3.291) 4.964 2.237 ( -2.153 -3.395 -2.139) 4.554 2.294 ( -4.127 -4.986 2.530) 6.950 2.358 ( -1.556 -0.797 1.410) 2.246 2.423 ( -1.486 0.584 -1.064) 1.919 2.502 ( -2.718 -0.425 -1.465) 3.117 2.551 ( -3.082 -1.511 -0.388) 3.454 2.612 ( -3.532 -1.218 -3.304) 4.987 2.655 ( -2.491 -1.349 -1.435) 3.175 2.768 ( 6.796 -3.419 5.772) 9.550 2.852 ( 9.920 7.914 -3.640) 13.202 2.969 ( 5.078 -1.638 -1.667) 5.590 3.092 ( -4.521 0.357 3.124) 5.507 3.238 ( -1.665 0.259 -2.655) 3.144 3.304 ( 2.402 -2.319 1.475) 3.650 3.973 ( -0.052 -1.342 1.390) 1.933 4.066 ( -3.515 5.314 -1.220) 6.487 4.497 ( 0.478 -7.782 -3.075) 8.382 4.802 ( -7.147 -3.269 1.526) 8.006 4.874 ( 3.866 2.235 -0.184) 4.469 4.960 ( 1.821 4.438 1.411) 5.000 5.251 ( -2.489 -3.518 1.504) 4.565 5.355 ( -4.840 3.281 -1.865) 6.137 6.687 ( 5.451 -1.846 -2.039) 6.105 6.910 ( 1.088 -4.106 -2.386) 4.872 6.994 ( -0.913 6.123 2.891) 6.833 7.236 ( -4.015 1.469 3.604) 5.591 7.723 ( -0.196 -0.084 1.334) 1.351 7.755 ( -2.463 2.433 -1.652) 3.836 7.876 ( -1.608 0.217 -2.610) 3.073 7.901 ( 0.704 -3.506 1.276) 3.796 9.452 ( -0.013 -0.312 -0.927) 0.978 9.507 ( 0.385 -0.344 1.576) 1.659 9.709 ( 1.349 3.521 -2.922) 4.770 9.749 ( 4.186 -1.346 3.721) 5.760 9.854 ( -0.038 -2.235 -3.354) 4.031 10.074 ( -1.921 0.717 3.558) 4.107 10.178 ( -0.175 -3.419 -3.355) 4.793 10.477 ( -6.113 2.864 2.066) 7.060 ======================= Grid point 30 (27/65) ======================= q-point: ( 0.10 -0.35 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -6.845 -0.000 -0.310) 6.852 1.503 ( 0.509 0.000 0.566) 0.761 1.521 ( 3.145 -0.000 -1.133) 3.343 1.529 ( -3.243 0.000 0.617) 3.301 1.612 ( -5.993 -0.000 -1.221) 6.116 1.639 ( -8.202 0.000 3.445) 8.897 1.690 ( -0.976 0.000 1.161) 1.517 1.746 ( -1.488 -0.000 -0.226) 1.505 1.785 ( -2.702 -0.000 -0.331) 2.722 1.792 ( 3.429 -0.000 -1.536) 3.757 1.844 ( 4.058 0.000 2.161) 4.598 1.844 ( 3.655 0.000 0.832) 3.748 1.925 ( -1.148 -0.000 -1.329) 1.756 1.931 ( 4.191 -0.000 -1.750) 4.541 2.048 ( 2.443 -0.000 -3.595) 4.346 2.062 ( -1.418 -0.000 -4.818) 5.022 2.207 ( -1.850 0.000 2.554) 3.154 2.216 ( -2.714 0.000 4.985) 5.676 2.318 ( 4.772 -0.000 -2.727) 5.496 2.351 ( -5.050 -0.000 0.313) 5.060 2.476 ( 4.421 -0.000 -2.565) 5.111 2.557 ( 0.093 0.000 2.734) 2.735 2.579 ( 5.698 0.000 -0.071) 5.699 2.604 ( 3.422 -0.000 -0.694) 3.491 2.732 ( -11.644 -0.000 -2.445) 11.898 2.955 ( 4.707 0.000 1.214) 4.861 3.039 ( -1.423 -0.000 0.129) 1.429 3.138 ( 1.191 0.000 2.473) 2.745 3.209 ( -0.690 -0.000 -2.494) 2.588 3.345 ( -0.246 0.000 2.308) 2.321 3.975 ( -4.235 -0.000 -1.042) 4.361 4.112 ( 4.379 0.000 1.032) 4.499 4.509 ( -0.776 0.000 1.891) 2.044 4.525 ( 6.701 -0.000 -1.431) 6.852 5.031 ( -4.560 0.000 1.414) 4.774 5.068 ( 3.478 -0.000 -0.800) 3.568 5.099 ( -7.709 -0.000 -2.146) 8.002 5.331 ( 7.106 0.000 1.236) 7.212 6.913 ( -3.212 -0.000 -0.393) 3.236 6.922 ( -3.663 -0.000 0.109) 3.665 6.973 ( 7.094 -0.000 -2.007) 7.372 7.005 ( -1.883 0.000 2.587) 3.199 7.695 ( -2.019 -0.000 -1.851) 2.739 7.765 ( -1.541 -0.000 -1.070) 1.876 7.842 ( 2.050 0.000 0.448) 2.098 7.929 ( 2.741 0.000 1.766) 3.260 9.450 ( 0.212 -0.000 -0.862) 0.888 9.508 ( 0.098 0.000 1.967) 1.969 9.682 ( -4.222 -0.000 -2.695) 5.009 9.858 ( 1.917 -0.000 -4.170) 4.589 9.944 ( 4.751 0.000 5.573) 7.323 9.954 ( -3.169 0.000 2.513) 4.044 10.269 ( 4.407 -0.000 -3.919) 5.898 10.287 ( -3.532 0.000 1.545) 3.856 ======================= Grid point 31 (28/65) ======================= q-point: ( 0.10 -0.60 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -5.742 -3.834 -1.731) 7.118 1.427 ( -0.323 -5.108 2.651) 5.764 1.522 ( -0.854 -0.396 0.296) 0.986 1.533 ( 2.509 -1.008 -1.743) 3.217 1.558 ( -3.670 -0.705 -0.504) 3.771 1.628 ( 0.408 -3.194 0.048) 3.221 1.664 ( -8.814 1.729 1.990) 9.199 1.747 ( -1.686 -0.742 -0.275) 1.862 1.770 ( -1.824 1.004 1.007) 2.313 1.791 ( 1.470 0.067 -2.183) 2.632 1.831 ( -2.807 1.622 0.536) 3.286 1.879 ( 3.615 -0.276 0.436) 3.652 1.957 ( 4.978 1.162 -0.087) 5.112 1.989 ( 3.481 0.431 -1.735) 3.913 2.109 ( -3.207 -0.774 2.193) 3.962 2.119 ( -1.576 -0.899 -2.529) 3.112 2.171 ( 1.442 3.816 0.447) 4.104 2.240 ( 3.970 2.443 -1.210) 4.816 2.352 ( -3.278 2.169 0.423) 3.953 2.410 ( 2.894 3.531 -2.037) 4.999 2.472 ( -1.059 -1.526 3.929) 4.346 2.517 ( 2.332 -0.107 -0.959) 2.524 2.583 ( 2.656 0.423 0.203) 2.697 2.604 ( 3.397 -0.174 0.764) 3.487 2.830 ( -7.134 3.427 -3.059) 8.485 2.949 ( 4.581 0.727 -0.564) 4.673 3.049 ( -2.760 0.175 -1.388) 3.094 3.068 ( -2.123 -1.722 3.813) 4.692 3.267 ( -0.637 0.386 -0.451) 0.871 3.288 ( 0.963 -0.006 0.739) 1.214 3.970 ( -2.043 -1.977 -1.290) 3.122 4.022 ( 2.974 -4.384 1.234) 5.439 4.566 ( -0.853 7.514 2.953) 8.119 4.624 ( 4.907 5.415 -2.381) 7.686 4.951 ( -2.681 -5.072 0.440) 5.754 4.978 ( -0.410 -6.649 -0.694) 6.698 5.208 ( -2.018 3.091 -2.172) 4.283 5.289 ( 4.952 -0.958 2.123) 5.472 6.840 ( -4.516 -0.977 2.783) 5.394 6.908 ( 1.934 -3.733 -3.096) 5.221 7.005 ( -2.519 3.802 3.818) 5.948 7.075 ( 4.047 1.773 -4.065) 6.004 7.702 ( -1.264 -1.622 -2.011) 2.876 7.739 ( 2.174 -2.378 1.948) 3.765 7.877 ( -1.000 1.978 -2.862) 3.620 7.904 ( 1.521 0.936 3.178) 3.646 9.478 ( -0.094 0.435 0.946) 1.045 9.480 ( 0.055 0.430 -0.824) 0.931 9.746 ( -3.454 -0.212 -4.836) 5.946 9.795 ( 0.894 -2.469 5.117) 5.752 9.927 ( -0.409 1.898 4.299) 4.717 9.953 ( 1.809 0.512 -4.662) 5.027 10.258 ( -2.021 1.078 2.923) 3.714 10.322 ( 4.077 -1.242 -3.107) 5.275 ======================= Grid point 32 (29/65) ======================= q-point: ( 0.10 0.15 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -4.310 -1.196 1.341) 4.670 1.391 ( -2.156 1.762 -1.886) 3.363 1.504 ( -2.687 -0.716 -0.034) 2.781 1.542 ( -2.627 -0.582 -0.915) 2.842 1.568 ( 0.284 -0.746 -0.575) 0.984 1.586 ( -0.163 0.917 -1.220) 1.535 1.653 ( -5.107 1.594 3.661) 6.483 1.722 ( 1.437 -0.472 0.803) 1.713 1.779 ( -1.447 0.310 -0.120) 1.485 1.803 ( 3.260 -1.254 0.755) 3.574 1.848 ( -4.741 0.035 -0.331) 4.752 1.864 ( 0.926 0.373 0.405) 1.078 1.960 ( 4.641 -1.148 0.711) 4.834 2.001 ( 4.519 -0.337 -1.006) 4.642 2.054 ( -2.975 -0.158 1.867) 3.515 2.179 ( -2.181 0.770 -2.647) 3.515 2.214 ( 1.664 0.949 -1.253) 2.290 2.297 ( 2.877 -2.129 -3.216) 4.812 2.362 ( -3.773 -1.927 3.012) 5.198 2.438 ( -0.084 1.310 0.294) 1.345 2.470 ( 2.309 3.251 0.904) 4.089 2.525 ( 2.903 -1.803 -1.825) 3.874 2.570 ( 4.015 0.848 2.352) 4.730 2.584 ( 1.220 0.449 0.890) 1.575 2.894 ( -8.181 -5.414 1.351) 9.903 2.925 ( -1.897 0.693 0.289) 2.040 3.025 ( 2.887 2.048 -1.814) 3.977 3.120 ( -3.559 1.532 -3.000) 4.900 3.189 ( 2.847 0.293 4.858) 5.638 3.353 ( -0.385 -0.110 -2.856) 2.884 3.936 ( 0.687 -1.227 0.805) 1.620 3.973 ( 1.362 1.172 -0.786) 1.961 4.647 ( 0.658 2.068 2.635) 3.414 4.779 ( 1.779 -2.337 -3.172) 4.323 4.854 ( -0.716 -0.844 0.180) 1.121 4.861 ( -0.090 1.434 -0.162) 1.446 5.217 ( 1.348 -1.715 2.038) 2.986 5.296 ( 0.998 1.635 -1.489) 2.426 6.802 ( -1.295 1.563 1.867) 2.757 6.895 ( -0.838 -1.798 -2.129) 2.910 7.006 ( 0.197 1.779 2.747) 3.279 7.150 ( 0.112 -2.110 -3.548) 4.129 7.664 ( 0.803 -1.065 1.446) 1.967 7.724 ( 1.111 1.277 -1.171) 2.058 7.847 ( 0.119 -0.624 2.906) 2.975 7.959 ( 0.186 0.720 -2.038) 2.170 9.462 ( -0.115 0.092 0.788) 0.802 9.518 ( -0.135 0.043 -1.849) 1.854 9.675 ( -1.023 -1.058 3.155) 3.482 9.849 ( -1.823 1.211 -4.679) 5.166 9.875 ( 0.516 0.333 3.806) 3.855 10.027 ( 1.155 -0.568 -3.088) 3.345 10.225 ( 0.862 1.441 3.482) 3.866 10.334 ( 1.532 -1.615 -1.691) 2.795 ======================= Grid point 33 (30/65) ======================= q-point: ( 0.10 -0.10 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -6.919 5.196 0.000) 8.653 1.465 ( 0.585 3.370 0.000) 3.420 1.535 ( -5.905 2.755 0.000) 6.516 1.542 ( -5.178 -0.292 0.000) 5.187 1.555 ( 2.846 -2.632 -0.000) 3.877 1.634 ( -1.614 3.184 0.000) 3.570 1.646 ( -1.317 3.399 0.000) 3.645 1.728 ( 3.657 1.209 -0.000) 3.852 1.774 ( 2.551 -0.293 -0.000) 2.567 1.797 ( -4.095 -0.766 0.000) 4.166 1.833 ( -6.602 -1.689 0.000) 6.814 1.862 ( 4.344 1.264 -0.000) 4.524 1.925 ( -0.004 -0.540 -0.000) 0.540 1.981 ( 5.701 -3.146 -0.000) 6.511 2.017 ( 1.728 -0.642 -0.000) 1.843 2.167 ( -2.102 -9.137 -0.000) 9.376 2.251 ( 2.667 1.213 -0.000) 2.929 2.256 ( -6.196 -0.483 0.000) 6.214 2.311 ( -0.580 -0.563 -0.000) 0.808 2.367 ( 0.337 -3.331 -0.000) 3.348 2.474 ( 5.915 -2.233 -0.000) 6.322 2.561 ( -0.661 2.204 0.000) 2.301 2.569 ( 6.968 0.730 -0.000) 7.006 2.590 ( 2.060 0.586 -0.000) 2.142 2.755 ( -14.222 -4.159 0.000) 14.818 2.954 ( 2.971 1.166 -0.000) 3.191 3.059 ( 0.368 -1.406 -0.000) 1.453 3.154 ( 1.354 2.543 0.000) 2.882 3.172 ( 0.800 -0.504 -0.000) 0.945 3.372 ( -0.957 -0.428 0.000) 1.048 3.940 ( -2.463 1.699 0.000) 2.992 4.051 ( 3.260 4.670 0.000) 5.695 4.565 ( 4.736 -4.315 -0.000) 6.407 4.636 ( 0.773 -8.144 -0.000) 8.180 4.941 ( -2.564 6.259 0.000) 6.764 4.997 ( -1.381 5.218 0.000) 5.397 5.147 ( -1.481 -2.900 -0.000) 3.256 5.335 ( 4.607 0.699 -0.000) 4.660 6.838 ( 1.016 3.167 0.000) 3.326 6.909 ( -4.453 1.192 0.000) 4.609 6.986 ( 3.885 -1.162 -0.000) 4.055 7.103 ( -2.848 -4.617 -0.000) 5.425 7.651 ( -1.319 1.152 0.000) 1.751 7.786 ( -1.363 -2.039 -0.000) 2.452 7.796 ( 2.940 3.501 0.000) 4.572 7.972 ( 1.727 -1.255 -0.000) 2.134 9.449 ( 0.148 -0.506 -0.000) 0.528 9.535 ( 0.039 -0.347 -0.000) 0.349 9.645 ( -2.983 0.684 0.000) 3.060 9.826 ( 1.107 -0.803 -0.000) 1.367 9.937 ( -1.034 2.233 0.000) 2.460 10.038 ( 2.384 -1.464 -0.000) 2.798 10.210 ( 2.620 0.942 -0.000) 2.784 10.317 ( -1.700 -1.274 0.000) 2.124 ======================= Grid point 34 (31/65) ======================= q-point: ( 0.11 -0.11 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -18.123 -0.000 0.000) 18.123 0.945 ( -20.990 -0.000 0.000) 20.990 1.351 ( -23.414 -0.000 0.000) 23.414 1.499 ( 0.606 0.000 -0.000) 0.606 1.530 ( -1.486 -0.000 0.000) 1.486 1.582 ( -7.899 -0.000 0.000) 7.899 1.659 ( -2.195 -0.000 0.000) 2.195 1.672 ( 4.937 0.000 -0.000) 4.937 1.678 ( 5.757 0.000 -0.000) 5.757 1.725 ( 0.103 0.000 -0.000) 0.103 1.772 ( -3.311 -0.000 0.000) 3.311 1.860 ( -3.740 -0.000 0.000) 3.740 1.985 ( -4.187 -0.000 0.000) 4.187 1.995 ( 2.688 0.000 -0.000) 2.688 2.023 ( 5.166 0.000 -0.000) 5.166 2.145 ( 3.926 0.000 -0.000) 3.926 2.146 ( 2.442 0.000 -0.000) 2.442 2.228 ( 1.891 0.000 -0.000) 1.891 2.298 ( -0.185 -0.000 0.000) 0.185 2.466 ( 6.073 0.000 -0.000) 6.073 2.557 ( 2.943 0.000 -0.000) 2.943 2.649 ( -0.893 -0.000 0.000) 0.893 2.723 ( 3.474 0.000 -0.000) 3.474 2.758 ( 7.831 0.000 -0.000) 7.831 2.824 ( 4.091 0.000 -0.000) 4.091 2.985 ( -8.411 -0.000 0.000) 8.411 3.005 ( -8.492 -0.000 0.000) 8.492 3.076 ( 1.452 0.000 -0.000) 1.452 3.092 ( 1.738 0.000 -0.000) 1.738 3.285 ( -1.837 -0.000 0.000) 1.837 3.824 ( -2.234 -0.000 0.000) 2.234 4.310 ( 5.044 0.000 -0.000) 5.044 4.718 ( -6.830 -0.000 0.000) 6.830 4.737 ( 7.814 0.000 -0.000) 7.814 4.882 ( 9.567 0.000 -0.000) 9.567 4.887 ( -5.317 -0.000 0.000) 5.317 5.178 ( 2.242 0.000 -0.000) 2.242 5.567 ( 3.437 0.000 -0.000) 3.437 6.696 ( -4.015 -0.000 0.000) 4.015 6.828 ( -2.799 -0.000 0.000) 2.799 6.984 ( 0.052 0.000 -0.000) 0.052 7.197 ( 4.287 0.000 -0.000) 4.287 7.622 ( -0.398 -0.000 0.000) 0.398 7.681 ( -1.407 -0.000 0.000) 1.407 7.983 ( 3.373 0.000 -0.000) 3.373 8.047 ( 1.697 0.000 -0.000) 1.697 9.446 ( -0.303 -0.000 0.000) 0.303 9.497 ( -2.830 -0.000 0.000) 2.830 9.527 ( -0.346 -0.000 0.000) 0.346 9.860 ( -1.928 -0.000 0.000) 1.928 9.880 ( 1.191 0.000 -0.000) 1.191 10.218 ( -1.042 -0.000 0.000) 1.042 10.228 ( 4.492 0.000 -0.000) 4.492 10.362 ( 2.981 0.000 -0.000) 2.981 ======================= Grid point 35 (32/65) ======================= q-point: ( 0.11 -0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -15.309 2.004 -2.456) 15.634 0.993 ( -17.158 4.464 -2.159) 17.861 1.355 ( -2.434 -5.140 4.569) 7.296 1.465 ( -2.502 -7.366 3.286) 8.445 1.555 ( -0.077 1.866 -0.193) 1.878 1.564 ( -3.254 0.779 -6.270) 7.107 1.644 ( -2.036 0.218 1.263) 2.406 1.678 ( -2.246 2.698 4.324) 5.570 1.697 ( -6.079 0.668 -0.375) 6.127 1.723 ( -1.874 -4.679 -1.428) 5.238 1.855 ( 3.890 5.776 -1.125) 7.054 1.905 ( -6.234 4.030 -7.769) 10.745 1.988 ( 3.359 -0.206 -3.301) 4.714 2.030 ( -2.338 4.272 -1.776) 5.184 2.102 ( 3.605 -1.871 -0.102) 4.062 2.133 ( 2.661 -0.485 0.059) 2.705 2.165 ( 2.189 2.671 -1.256) 3.674 2.288 ( 1.767 3.192 -2.832) 4.619 2.301 ( 0.030 2.552 1.511) 2.966 2.471 ( 3.852 -1.793 1.671) 4.565 2.556 ( 3.066 1.112 -2.056) 3.856 2.599 ( -0.823 -3.436 2.009) 4.065 2.693 ( 3.791 -2.605 -0.258) 4.607 2.721 ( 3.068 -1.748 2.533) 4.346 2.818 ( 1.670 -3.212 -0.682) 3.684 2.852 ( -6.213 -2.996 5.172) 8.622 3.007 ( -4.180 3.434 4.001) 6.729 3.057 ( 0.532 -4.317 -2.795) 5.170 3.173 ( -0.413 3.297 -2.574) 4.203 3.298 ( -0.998 0.771 0.547) 1.374 3.894 ( -0.131 4.378 -2.087) 4.851 4.218 ( 4.575 -5.335 1.525) 7.191 4.684 ( -1.188 2.314 4.958) 5.599 4.706 ( -5.611 -2.623 -1.615) 6.401 4.902 ( 8.507 0.208 -2.653) 8.914 4.975 ( 3.340 5.387 3.686) 7.332 5.248 ( 3.415 3.811 -2.059) 5.516 5.507 ( 3.538 -3.989 1.150) 5.455 6.699 ( -3.750 3.798 2.820) 6.037 6.827 ( -1.435 -5.710 -4.896) 7.657 7.023 ( 0.153 5.301 3.041) 6.113 7.160 ( 2.564 -5.192 -2.710) 6.394 7.666 ( 1.040 2.646 -1.778) 3.353 7.758 ( -0.781 3.964 -2.247) 4.623 7.929 ( 3.328 -2.935 1.505) 4.685 8.019 ( 1.210 -1.176 1.926) 2.560 9.453 ( -0.322 0.142 -0.628) 0.720 9.506 ( -0.403 -0.160 1.490) 1.552 9.538 ( -2.519 1.812 -2.377) 3.909 9.806 ( -2.175 -3.032 2.721) 4.618 9.919 ( 0.713 -0.748 -4.141) 4.268 10.048 ( -0.676 -0.605 5.922) 5.991 10.330 ( 3.573 5.625 1.487) 6.827 10.446 ( 5.121 -0.978 -4.193) 6.691 ======================= Grid point 36 (33/65) ======================= q-point: ( 0.11 -0.61 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -4.702 6.445 -6.020) 9.994 1.069 ( -4.702 -6.445 6.020) 9.994 1.212 ( -9.020 4.988 -5.179) 11.535 1.212 ( -9.020 -4.988 5.179) 11.535 1.596 ( -1.178 -1.948 -2.666) 3.506 1.596 ( -1.178 1.948 2.666) 3.506 1.650 ( -0.830 -3.167 -2.386) 4.051 1.650 ( -0.830 3.167 2.386) 4.051 1.697 ( -2.185 0.304 -2.028) 2.996 1.697 ( -2.185 -0.304 2.028) 2.996 1.984 ( 3.784 -1.079 -0.491) 3.965 1.984 ( 3.784 1.079 0.491) 3.965 2.033 ( 1.566 -3.035 -1.215) 3.625 2.033 ( 1.566 3.035 1.215) 3.625 2.156 ( 1.800 0.712 -2.227) 2.950 2.156 ( 1.800 -0.712 2.227) 2.950 2.316 ( -0.758 2.599 -4.315) 5.094 2.316 ( -0.758 -2.599 4.315) 5.094 2.421 ( -2.417 0.554 -3.765) 4.508 2.421 ( -2.417 -0.554 3.765) 4.508 2.497 ( -3.437 3.937 -4.690) 7.022 2.497 ( -3.437 -3.937 4.690) 7.022 2.641 ( 2.301 1.896 -2.420) 3.840 2.641 ( 2.301 -1.896 2.420) 3.840 2.773 ( 1.448 0.184 -2.197) 2.638 2.773 ( 1.448 -0.184 2.197) 2.638 3.022 ( -1.157 -4.279 -3.694) 5.770 3.022 ( -1.157 4.279 3.694) 5.770 3.271 ( -0.859 0.311 -1.442) 1.707 3.271 ( -0.859 -0.311 1.442) 1.707 4.058 ( 2.961 -5.784 2.614) 7.003 4.058 ( 2.961 5.784 -2.614) 7.003 4.676 ( -3.957 -3.932 -3.513) 6.592 4.676 ( -3.957 3.932 3.513) 6.592 4.963 ( 6.262 -2.335 -5.167) 8.448 4.963 ( 6.262 2.335 5.167) 8.448 5.380 ( 3.722 -4.540 1.362) 6.026 5.380 ( 3.722 4.540 -1.362) 6.026 6.761 ( -2.192 -7.164 -4.201) 8.590 6.761 ( -2.192 7.164 4.201) 8.590 7.089 ( 0.519 -6.815 -4.153) 7.997 7.089 ( 0.519 6.815 4.153) 7.997 7.782 ( 2.599 -0.385 -0.429) 2.663 7.782 ( 2.599 0.385 0.429) 2.663 7.926 ( 0.503 2.449 -2.896) 3.826 7.926 ( 0.503 -2.449 2.896) 3.826 9.475 ( -0.240 0.168 -1.343) 1.374 9.475 ( -0.240 -0.168 1.343) 1.374 9.660 ( -2.422 3.373 -4.080) 5.822 9.660 ( -2.422 -3.373 4.080) 5.822 9.974 ( -0.251 -2.263 -5.161) 5.641 9.974 ( -0.251 2.263 5.161) 5.641 10.426 ( 4.691 -5.786 -5.623) 9.332 10.426 ( 4.691 5.786 5.623) 9.332 ======================= Grid point 39 (34/65) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( -0.000 0.000 13.456) 13.456 0.424 ( -0.000 0.000 22.823) 22.823 0.652 ( -0.000 0.000 34.322) 34.322 1.385 ( 0.000 -0.000 -1.272) 1.272 1.417 ( 0.000 -0.000 -5.969) 5.969 1.537 ( 0.000 -0.000 -0.885) 0.885 1.567 ( -0.000 0.000 0.133) 0.133 1.595 ( 0.000 -0.000 -8.577) 8.577 1.703 ( -0.000 0.000 3.052) 3.052 1.836 ( -0.000 0.000 1.214) 1.214 1.840 ( -0.000 0.000 2.974) 2.974 1.981 ( -0.000 0.000 5.596) 5.596 2.018 ( -0.000 0.000 1.132) 1.132 2.130 ( 0.000 -0.000 -5.153) 5.153 2.155 ( 0.000 -0.000 -2.351) 2.351 2.214 ( -0.000 0.000 0.120) 0.120 2.232 ( -0.000 0.000 0.346) 0.346 2.323 ( -0.000 0.000 3.865) 3.865 2.333 ( -0.000 0.000 1.786) 1.786 2.481 ( 0.000 -0.000 -5.611) 5.611 2.509 ( 0.000 -0.000 -5.739) 5.739 2.628 ( -0.000 0.000 1.032) 1.032 2.644 ( -0.000 0.000 2.064) 2.064 2.698 ( -0.000 0.000 0.242) 0.242 2.785 ( 0.000 -0.000 -1.985) 1.985 2.947 ( 0.000 -0.000 -1.683) 1.683 3.112 ( 0.000 -0.000 -1.324) 1.324 3.144 ( -0.000 0.000 1.010) 1.010 3.254 ( -0.000 0.000 0.234) 0.234 3.422 ( 0.000 -0.000 -5.716) 5.716 3.832 ( -0.000 0.000 3.081) 3.081 4.387 ( 0.000 -0.000 -2.308) 2.308 4.503 ( 0.000 -0.000 -2.006) 2.006 4.566 ( -0.000 0.000 0.023) 0.023 4.666 ( -0.000 0.000 0.596) 0.596 5.158 ( -0.000 0.000 3.812) 3.812 5.254 ( -0.000 0.000 2.611) 2.611 5.618 ( 0.000 -0.000 -1.220) 1.220 6.543 ( 0.000 -0.000 -2.865) 2.865 6.971 ( 0.000 -0.000 -2.742) 2.742 7.142 ( -0.000 0.000 0.907) 0.907 7.314 ( -0.000 0.000 2.478) 2.478 7.636 ( -0.000 0.000 1.507) 1.507 7.668 ( -0.000 0.000 2.287) 2.287 8.043 ( 0.000 -0.000 -2.499) 2.499 8.075 ( 0.000 -0.000 -0.677) 0.677 9.440 ( -0.000 0.000 0.490) 0.490 9.455 ( -0.000 0.000 1.908) 1.908 9.510 ( 0.000 -0.000 -0.487) 0.487 9.804 ( 0.000 -0.000 -1.995) 1.995 9.874 ( 0.000 -0.000 -5.344) 5.344 10.178 ( 0.000 -0.000 -1.788) 1.788 10.256 ( -0.000 0.000 1.180) 1.180 10.508 ( -0.000 0.000 7.054) 7.054 ======================= Grid point 40 (35/65) ======================= q-point: ( 0.12 -0.13 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.158 ( -0.000 10.703 0.000) 10.703 0.515 ( -0.000 22.270 0.000) 22.270 0.727 ( -0.000 32.567 0.000) 32.567 1.388 ( 0.000 -0.795 -0.000) 0.795 1.425 ( 0.000 -4.287 -0.000) 4.287 1.514 ( 0.000 -0.877 -0.000) 0.877 1.596 ( 0.000 -7.346 -0.000) 7.346 1.636 ( 0.000 -2.047 -0.000) 2.047 1.726 ( -0.000 3.052 0.000) 3.052 1.781 ( -0.000 0.099 0.000) 0.099 1.915 ( 0.000 -0.090 -0.000) 0.090 1.972 ( -0.000 8.207 0.000) 8.207 2.021 ( -0.000 0.995 0.000) 0.995 2.074 ( -0.000 0.413 0.000) 0.413 2.124 ( 0.000 -6.625 -0.000) 6.625 2.183 ( 0.000 -0.749 -0.000) 0.749 2.224 ( 0.000 -2.693 -0.000) 2.693 2.258 ( -0.000 3.458 0.000) 3.458 2.433 ( -0.000 5.155 0.000) 5.155 2.513 ( 0.000 -3.486 -0.000) 3.486 2.547 ( 0.000 -1.822 -0.000) 1.822 2.565 ( 0.000 -2.281 -0.000) 2.281 2.606 ( -0.000 0.970 0.000) 0.970 2.776 ( -0.000 4.342 0.000) 4.342 2.792 ( 0.000 -1.110 -0.000) 1.110 2.861 ( 0.000 -4.676 -0.000) 4.676 2.930 ( 0.000 -2.051 -0.000) 2.051 3.043 ( 0.000 -6.911 -0.000) 6.911 3.182 ( -0.000 4.096 0.000) 4.096 3.339 ( 0.000 -1.190 -0.000) 1.190 3.870 ( -0.000 7.375 0.000) 7.375 4.328 ( 0.000 -5.755 -0.000) 5.755 4.553 ( 0.000 -1.207 -0.000) 1.207 4.585 ( -0.000 3.813 0.000) 3.813 5.042 ( 0.000 -5.208 -0.000) 5.208 5.311 ( -0.000 5.336 0.000) 5.336 5.520 ( 0.000 -3.031 -0.000) 3.031 5.598 ( 0.000 -2.766 -0.000) 2.766 6.639 ( -0.000 6.136 0.000) 6.136 6.694 ( 0.000 -5.003 -0.000) 5.003 7.097 ( -0.000 4.115 0.000) 4.115 7.189 ( 0.000 -7.546 -0.000) 7.546 7.681 ( -0.000 2.943 0.000) 2.943 7.709 ( -0.000 6.424 0.000) 6.424 8.042 ( 0.000 -2.240 -0.000) 2.240 8.049 ( 0.000 -2.981 -0.000) 2.981 9.443 ( -0.000 0.664 0.000) 0.664 9.456 ( -0.000 1.708 0.000) 1.708 9.512 ( 0.000 -0.275 -0.000) 0.275 9.771 ( 0.000 -3.475 -0.000) 3.475 9.883 ( 0.000 -1.744 -0.000) 1.744 10.003 ( -0.000 5.170 0.000) 5.170 10.390 ( 0.000 -3.854 -0.000) 3.854 10.795 ( -0.000 0.238 0.000) 0.238 ======================= Grid point 41 (36/65) ======================= q-point: ( 0.12 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.000 10.702 -16.331) 19.525 0.992 ( 0.000 11.818 -5.699) 13.120 1.175 ( -0.000 -6.864 9.678) 11.865 1.305 ( -0.000 -3.104 5.805) 6.583 1.410 ( 0.000 15.685 -2.630) 15.904 1.477 ( 0.000 -7.552 -3.685) 8.403 1.515 ( 0.000 5.049 -4.804) 6.969 1.605 ( 0.000 -1.153 -0.913) 1.470 1.776 ( -0.000 5.114 3.542) 6.221 1.824 ( -0.000 -0.783 1.759) 1.926 1.860 ( -0.000 -0.950 1.866) 2.094 1.939 ( -0.000 -4.391 3.108) 5.379 2.066 ( -0.000 3.245 0.258) 3.255 2.119 ( -0.000 -0.522 0.573) 0.776 2.130 ( -0.000 5.536 0.002) 5.536 2.136 ( 0.000 -3.273 -0.556) 3.320 2.168 ( 0.000 -0.745 -0.819) 1.107 2.335 ( -0.000 -1.149 7.756) 7.841 2.360 ( 0.000 0.453 -4.221) 4.245 2.453 ( -0.000 -4.384 1.586) 4.662 2.554 ( 0.000 2.955 -2.889) 4.132 2.625 ( 0.000 0.254 -2.201) 2.216 2.684 ( 0.000 2.236 -2.273) 3.188 2.729 ( -0.000 -2.366 1.977) 3.083 2.742 ( 0.000 -2.695 -1.421) 3.047 2.790 ( 0.000 -2.565 -0.962) 2.739 2.901 ( 0.000 -6.829 -1.545) 7.002 2.974 ( -0.000 6.603 1.678) 6.813 3.260 ( 0.000 2.462 -0.357) 2.488 3.278 ( -0.000 -3.913 0.469) 3.941 4.065 ( 0.000 7.699 -2.198) 8.006 4.168 ( -0.000 -6.786 2.246) 7.148 4.526 ( 0.000 -2.297 -1.373) 2.676 4.621 ( -0.000 2.200 3.200) 3.883 4.982 ( 0.000 -6.902 -7.523) 10.210 5.346 ( -0.000 -0.151 9.187) 9.189 5.440 ( 0.000 4.744 -1.527) 4.984 5.506 ( -0.000 -4.275 1.351) 4.483 6.614 ( 0.000 -8.265 -4.902) 9.609 6.793 ( -0.000 10.480 3.210) 10.961 7.041 ( 0.000 -7.555 -2.435) 7.937 7.180 ( -0.000 7.306 3.877) 8.271 7.794 ( 0.000 2.745 -3.634) 4.554 7.862 ( 0.000 5.865 -0.586) 5.894 7.947 ( -0.000 -4.980 0.842) 5.051 7.955 ( -0.000 -3.659 1.439) 3.932 9.464 ( 0.000 0.846 -0.377) 0.926 9.489 ( -0.000 -0.278 0.850) 0.894 9.538 ( 0.000 2.880 -2.518) 3.825 9.662 ( -0.000 -3.685 3.028) 4.770 9.867 ( 0.000 -3.664 -3.739) 5.235 10.056 ( -0.000 4.743 5.607) 7.344 10.382 ( 0.000 -4.941 -8.990) 10.258 10.729 ( -0.000 2.130 7.362) 7.664 ======================= Grid point 42 (37/65) ======================= q-point: ( 0.12 0.37 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -0.000 -13.485 10.518) 17.102 0.944 ( -0.000 -9.321 16.341) 18.813 1.138 ( 0.000 9.880 -11.566) 15.211 1.258 ( -0.000 -4.964 16.601) 17.327 1.333 ( 0.000 2.913 -3.325) 4.420 1.478 ( 0.000 -2.111 -5.129) 5.546 1.532 ( -0.000 -3.566 2.231) 4.207 1.632 ( -0.000 -1.892 1.777) 2.596 1.742 ( -0.000 1.615 2.521) 2.993 1.846 ( -0.000 -0.381 1.113) 1.176 1.912 ( 0.000 2.545 -0.529) 2.599 1.962 ( 0.000 3.567 -4.123) 5.452 2.050 ( -0.000 1.532 3.709) 4.013 2.078 ( -0.000 -0.237 4.139) 4.146 2.130 ( 0.000 1.405 -1.176) 1.833 2.209 ( -0.000 2.017 0.446) 2.066 2.256 ( -0.000 3.114 3.535) 4.711 2.266 ( 0.000 4.704 -6.175) 7.763 2.314 ( -0.000 -5.313 0.901) 5.389 2.428 ( 0.000 -1.448 -5.664) 5.846 2.514 ( -0.000 -5.861 2.603) 6.413 2.634 ( 0.000 -0.476 -2.292) 2.341 2.668 ( -0.000 -0.059 1.861) 1.862 2.727 ( 0.000 0.911 -2.846) 2.989 2.735 ( 0.000 -3.304 -0.579) 3.355 2.882 ( 0.000 1.294 -2.291) 2.631 2.984 ( 0.000 13.811 -1.938) 13.946 3.089 ( -0.000 6.501 1.955) 6.789 3.166 ( 0.000 -5.748 -0.624) 5.781 3.299 ( 0.000 0.069 -1.577) 1.579 3.967 ( -0.000 -5.815 3.993) 7.055 4.260 ( 0.000 5.693 -2.807) 6.347 4.507 ( 0.000 -2.941 -2.622) 3.940 4.595 ( -0.000 0.565 2.137) 2.210 4.946 ( 0.000 -15.440 -11.866) 19.473 5.213 ( -0.000 1.803 6.908) 7.139 5.374 ( -0.000 -4.382 2.545) 5.067 5.556 ( 0.000 2.853 -1.844) 3.397 6.540 ( 0.000 -5.618 -4.213) 7.022 6.948 ( -0.000 3.029 1.408) 3.340 6.986 ( -0.000 5.117 -0.235) 5.122 7.273 ( -0.000 7.607 4.056) 8.620 7.756 ( -0.000 -5.921 1.899) 6.218 7.794 ( -0.000 -4.486 3.209) 5.516 7.959 ( 0.000 1.601 -4.152) 4.450 8.013 ( 0.000 3.654 -1.381) 3.906 9.460 ( -0.000 -0.531 0.958) 1.096 9.489 ( 0.000 0.560 -0.350) 0.661 9.533 ( -0.000 -2.292 3.015) 3.787 9.676 ( 0.000 3.857 -3.961) 5.529 9.857 ( 0.000 -4.421 -4.707) 6.458 10.049 ( -0.000 4.453 4.731) 6.497 10.431 ( 0.000 -7.931 -9.276) 12.204 10.629 ( -0.000 2.003 8.437) 8.672 ======================= Grid point 43 (38/65) ======================= q-point: ( 0.14 0.36 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 12.875 0.000 6.757) 14.540 0.965 ( 14.890 0.000 5.382) 15.833 1.401 ( 5.064 -0.000 -1.749) 5.357 1.484 ( 2.768 -0.000 -4.727) 5.478 1.520 ( 4.807 -0.000 -3.260) 5.808 1.580 ( 0.556 -0.000 -0.432) 0.704 1.597 ( 6.588 0.000 -0.113) 6.589 1.626 ( 2.710 -0.000 -2.352) 3.588 1.743 ( -2.776 0.000 3.293) 4.307 1.795 ( -2.872 0.000 5.792) 6.465 1.864 ( 0.855 0.000 1.784) 1.978 1.969 ( -0.196 0.000 1.540) 1.552 2.044 ( -2.934 0.000 0.472) 2.972 2.080 ( 8.603 0.000 10.041) 13.222 2.139 ( -3.379 -0.000 0.331) 3.395 2.139 ( -3.904 0.000 0.889) 4.004 2.159 ( -2.820 0.000 4.383) 5.212 2.241 ( -0.268 -0.000 -1.544) 1.567 2.287 ( -2.821 0.000 3.108) 4.197 2.515 ( -2.999 0.000 1.205) 3.232 2.517 ( -3.874 -0.000 -1.747) 4.250 2.631 ( 0.436 -0.000 -0.880) 0.983 2.696 ( -2.287 -0.000 -1.104) 2.540 2.708 ( 2.841 -0.000 -9.547) 9.960 2.722 ( -4.665 -0.000 -2.214) 5.164 2.869 ( 7.854 -0.000 -5.360) 9.509 2.921 ( -1.371 0.000 0.778) 1.576 3.153 ( -3.881 0.000 2.189) 4.456 3.163 ( 1.792 0.000 1.366) 2.254 3.280 ( 1.554 0.000 -0.185) 1.565 3.891 ( 0.797 0.000 2.923) 3.030 4.268 ( -4.782 -0.000 -1.717) 5.080 4.491 ( -0.632 -0.000 -8.156) 8.180 4.766 ( 6.612 0.000 1.536) 6.789 4.819 ( 3.025 -0.000 -1.027) 3.195 5.000 ( -8.034 0.000 3.560) 8.787 5.245 ( -3.366 0.000 2.347) 4.103 5.522 ( -3.270 -0.000 -2.014) 3.841 6.596 ( 5.142 -0.000 -3.504) 6.223 6.900 ( 0.069 -0.000 -3.373) 3.374 7.022 ( -1.863 0.000 6.252) 6.523 7.282 ( -4.500 0.000 4.007) 6.026 7.684 ( 0.715 0.000 2.478) 2.579 7.744 ( 1.046 0.000 2.487) 2.698 7.914 ( -2.515 -0.000 -3.393) 4.224 7.987 ( -2.329 -0.000 -2.661) 3.537 9.468 ( 0.496 0.000 1.199) 1.297 9.478 ( -0.273 -0.000 -1.520) 1.545 9.574 ( 3.230 0.000 3.698) 4.910 9.796 ( 1.834 -0.000 -3.011) 3.525 9.888 ( 1.627 -0.000 -6.087) 6.300 10.084 ( -4.613 0.000 4.450) 6.410 10.156 ( 1.136 -0.000 -2.983) 3.192 10.577 ( -5.203 0.000 4.826) 7.097 ======================= Grid point 45 (39/65) ======================= q-point: ( 0.14 -0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 6.349 11.794 0.000) 13.394 1.065 ( 17.641 5.507 -0.000) 18.480 1.382 ( -0.221 -4.178 -0.000) 4.184 1.416 ( 0.570 -1.702 -0.000) 1.795 1.436 ( -0.868 -0.562 0.000) 1.034 1.463 ( 4.913 -9.305 -0.000) 10.522 1.552 ( 2.733 -1.533 -0.000) 3.134 1.670 ( 0.008 -0.105 -0.000) 0.105 1.773 ( 2.588 2.528 0.000) 3.618 1.815 ( 1.508 0.838 -0.000) 1.725 1.918 ( 2.128 5.302 0.000) 5.713 1.978 ( -4.504 2.673 0.000) 5.238 1.990 ( -1.398 0.133 0.000) 1.404 2.041 ( -0.629 4.540 0.000) 4.584 2.122 ( -1.283 -0.507 0.000) 1.380 2.191 ( -2.582 0.806 0.000) 2.704 2.214 ( 7.171 10.722 0.000) 12.899 2.317 ( 0.938 2.741 0.000) 2.897 2.365 ( -2.409 0.095 0.000) 2.411 2.438 ( -0.118 -2.361 -0.000) 2.364 2.525 ( -1.963 -0.552 0.000) 2.040 2.584 ( -4.835 -5.563 -0.000) 7.370 2.616 ( -2.195 2.344 0.000) 3.211 2.735 ( -1.328 -0.532 0.000) 1.430 2.748 ( -2.879 -3.178 -0.000) 4.288 2.812 ( 9.773 -5.043 -0.000) 10.997 2.884 ( 1.656 -6.665 -0.000) 6.868 3.141 ( 3.602 3.812 0.000) 5.244 3.194 ( -2.845 1.696 0.000) 3.312 3.306 ( 1.738 -1.064 -0.000) 2.037 3.994 ( -2.190 6.220 0.000) 6.595 4.117 ( -3.668 -5.312 -0.000) 6.455 4.596 ( 2.857 -5.668 -0.000) 6.347 4.779 ( 3.686 2.093 -0.000) 4.238 4.834 ( -1.944 -1.695 -0.000) 2.579 5.110 ( -10.355 0.720 0.000) 10.380 5.325 ( -3.856 5.136 0.000) 6.423 5.417 ( -3.684 -4.591 -0.000) 5.887 6.656 ( 3.711 -5.524 -0.000) 6.654 6.857 ( 1.422 7.763 0.000) 7.892 6.999 ( -0.664 -6.495 -0.000) 6.529 7.199 ( -0.606 7.273 0.000) 7.298 7.717 ( -1.812 3.420 0.000) 3.870 7.826 ( -0.604 3.905 0.000) 3.951 7.852 ( -3.434 -4.834 -0.000) 5.930 7.989 ( -0.064 -3.367 -0.000) 3.368 9.449 ( -0.048 0.015 0.000) 0.050 9.518 ( 0.717 -0.308 -0.000) 0.780 9.567 ( 2.148 3.162 0.000) 3.822 9.765 ( 2.870 -3.264 -0.000) 4.346 9.853 ( 0.339 -1.500 -0.000) 1.538 10.143 ( -0.741 2.014 0.000) 2.146 10.231 ( -1.569 -5.135 -0.000) 5.369 10.550 ( -7.630 4.989 0.000) 9.116 ======================= Grid point 46 (40/65) ======================= q-point: ( 0.14 0.61 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 6.826 -2.696 7.072) 10.192 1.154 ( 5.049 -0.833 8.560) 9.973 1.276 ( 11.453 4.289 0.592) 12.244 1.310 ( 3.257 9.465 -3.449) 10.588 1.492 ( 4.713 -1.374 -3.827) 6.225 1.499 ( 1.540 -1.360 -3.633) 4.173 1.567 ( 0.665 -1.168 -5.780) 5.934 1.649 ( 1.091 -1.034 0.621) 1.626 1.791 ( 0.826 1.048 3.561) 3.803 1.803 ( 0.143 2.250 1.338) 2.622 1.966 ( -3.359 -0.837 0.830) 3.560 1.988 ( -3.689 -0.185 2.873) 4.679 2.023 ( -4.187 1.622 -0.172) 4.493 2.111 ( -1.720 2.377 -0.129) 2.936 2.139 ( -1.360 0.561 -1.063) 1.815 2.174 ( -1.391 -0.201 1.326) 1.932 2.258 ( 1.572 -5.758 -0.494) 5.989 2.368 ( -1.313 0.350 1.352) 1.917 2.407 ( -2.162 -2.736 5.808) 6.774 2.454 ( -1.397 2.533 -1.601) 3.306 2.510 ( 2.660 -1.212 1.706) 3.385 2.554 ( 10.067 6.560 -1.809) 12.151 2.629 ( -3.579 -2.788 0.600) 4.576 2.645 ( 1.363 1.317 -0.569) 1.979 2.702 ( -3.476 -0.813 -2.174) 4.180 2.741 ( 0.293 -0.444 -2.505) 2.561 2.892 ( 2.444 -0.757 -4.861) 5.493 3.169 ( -2.391 2.396 2.758) 4.366 3.226 ( 2.239 -2.716 0.124) 3.523 3.266 ( 1.160 -0.110 -0.843) 1.438 3.991 ( -1.416 -4.220 2.051) 4.901 4.144 ( -3.728 5.858 -1.672) 7.142 4.486 ( 0.802 -6.838 -3.624) 7.781 4.778 ( 5.142 0.818 1.507) 5.421 4.834 ( 2.101 -1.913 -1.827) 3.378 5.064 ( -9.753 -0.484 3.171) 10.267 5.319 ( -3.544 -3.011 1.505) 4.887 5.444 ( -3.646 3.598 -1.714) 5.402 6.580 ( 4.704 -3.552 -2.443) 6.380 6.898 ( 0.099 -4.540 -2.394) 5.134 7.009 ( -0.721 8.033 3.296) 8.713 7.304 ( -2.476 5.084 3.742) 6.781 7.740 ( -1.347 -2.904 1.497) 3.534 7.803 ( -2.046 1.529 -1.571) 2.999 7.884 ( 0.467 -3.974 0.592) 4.045 7.920 ( -2.141 1.721 -2.352) 3.616 9.456 ( -0.372 -0.014 -0.823) 0.904 9.496 ( 0.626 -0.269 1.377) 1.536 9.665 ( 2.966 -0.830 1.943) 3.642 9.677 ( 2.323 2.542 -1.496) 3.755 9.841 ( 1.305 -2.610 -3.345) 4.439 10.100 ( -0.707 0.656 2.838) 2.997 10.209 ( -2.604 -4.133 -2.990) 5.728 10.608 ( -6.209 3.258 2.945) 7.605 ======================= Grid point 47 (41/65) ======================= q-point: ( 0.15 0.60 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 3.862 -0.000 -1.205) 4.046 1.474 ( 2.742 0.000 1.464) 3.109 1.515 ( -0.894 -0.000 -0.618) 1.087 1.568 ( 1.192 0.000 1.416) 1.850 1.594 ( 8.829 0.000 -0.511) 8.844 1.603 ( 6.496 0.000 -0.858) 6.553 1.734 ( 1.985 0.000 0.457) 2.037 1.755 ( -1.611 -0.000 -0.459) 1.675 1.760 ( 0.846 0.000 2.150) 2.311 1.776 ( 1.414 -0.000 -0.585) 1.530 1.787 ( -5.233 -0.000 -1.254) 5.381 1.859 ( -4.085 0.000 0.771) 4.157 1.976 ( -2.248 0.000 0.521) 2.308 1.979 ( -5.688 0.000 1.382) 5.854 2.090 ( -2.951 -0.000 -1.189) 3.181 2.098 ( -0.093 -0.000 -2.791) 2.792 2.150 ( 0.828 -0.000 -1.177) 1.439 2.245 ( -0.679 0.000 5.229) 5.273 2.339 ( -2.626 -0.000 0.265) 2.639 2.381 ( 2.747 -0.000 -1.115) 2.965 2.439 ( -3.633 -0.000 -0.001) 3.633 2.518 ( 3.436 0.000 -0.418) 3.462 2.540 ( -2.365 -0.000 -5.493) 5.981 2.588 ( -1.842 0.000 0.839) 2.024 2.853 ( 5.124 0.000 2.757) 5.818 2.947 ( -7.702 0.000 1.709) 7.889 3.063 ( 0.265 -0.000 -0.382) 0.465 3.066 ( 5.313 0.000 1.062) 5.418 3.208 ( -0.625 -0.000 -4.201) 4.247 3.322 ( 2.418 0.000 2.368) 3.384 4.025 ( 3.881 0.000 1.071) 4.026 4.064 ( -4.229 -0.000 -1.013) 4.348 4.423 ( 3.220 -0.000 -1.838) 3.708 4.588 ( -6.673 0.000 1.288) 6.796 4.991 ( 4.020 -0.000 -0.679) 4.076 5.116 ( -4.045 0.000 1.492) 4.311 5.173 ( 7.890 0.000 1.405) 8.014 5.261 ( -7.343 -0.000 -1.984) 7.606 6.819 ( 7.449 -0.000 -1.954) 7.701 6.892 ( 1.614 -0.000 -2.240) 2.761 7.046 ( -1.867 0.000 2.980) 3.516 7.079 ( -7.801 0.000 2.540) 8.204 7.739 ( -2.190 -0.000 -1.600) 2.712 7.773 ( 0.997 0.000 1.692) 1.963 7.834 ( -1.504 -0.000 -2.507) 2.923 7.876 ( 2.321 0.000 1.302) 2.662 9.447 ( 0.062 -0.000 -0.932) 0.934 9.506 ( 0.107 0.000 1.776) 1.779 9.759 ( -3.039 -0.000 -3.039) 4.298 9.818 ( 2.051 -0.000 -3.244) 3.838 9.839 ( 5.078 0.000 4.158) 6.564 10.020 ( -3.158 0.000 3.023) 4.371 10.188 ( 3.312 -0.000 -3.125) 4.554 10.381 ( -5.490 0.000 1.624) 5.725 ======================= Grid point 50 (42/65) ======================= q-point: ( 0.15 -0.15 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 2.195 7.059 0.000) 7.392 1.405 ( 4.657 1.546 -0.000) 4.907 1.521 ( 1.895 -0.901 -0.000) 2.098 1.562 ( 4.220 1.110 -0.000) 4.363 1.587 ( 3.411 0.231 -0.000) 3.419 1.596 ( 4.582 -0.178 -0.000) 4.585 1.628 ( -0.030 4.028 0.000) 4.028 1.732 ( -4.886 1.319 0.000) 5.061 1.781 ( 0.410 -0.606 -0.000) 0.732 1.802 ( -1.594 0.740 0.000) 1.757 1.829 ( 1.946 -2.893 -0.000) 3.486 1.858 ( -1.967 0.684 0.000) 2.083 1.975 ( -5.324 0.526 0.000) 5.350 2.008 ( -5.332 -0.576 0.000) 5.363 2.047 ( 4.471 0.235 -0.000) 4.477 2.130 ( -3.730 -1.955 0.000) 4.211 2.269 ( -2.400 -9.648 -0.000) 9.942 2.303 ( 2.632 -1.151 -0.000) 2.873 2.306 ( 3.216 2.222 -0.000) 3.908 2.419 ( -1.740 1.797 0.000) 2.502 2.425 ( -5.591 -0.021 0.000) 5.591 2.471 ( 0.240 -3.255 -0.000) 3.263 2.544 ( 1.933 -1.813 -0.000) 2.650 2.590 ( -2.146 0.956 0.000) 2.350 2.892 ( 2.860 -1.023 -0.000) 3.037 2.979 ( -1.411 0.396 0.000) 1.466 3.076 ( 2.284 1.760 -0.000) 2.883 3.076 ( -1.984 -0.741 0.000) 2.117 3.126 ( 2.459 -0.464 -0.000) 2.503 3.368 ( 1.394 -1.271 -0.000) 1.886 3.993 ( -2.681 4.133 0.000) 4.926 4.000 ( 1.605 2.290 0.000) 2.796 4.497 ( 2.075 -6.849 -0.000) 7.156 4.678 ( -4.860 -6.369 -0.000) 8.012 4.934 ( 2.306 4.299 0.000) 4.879 5.013 ( 0.399 7.490 0.000) 7.501 5.226 ( -5.217 1.071 0.000) 5.326 5.259 ( 2.011 -3.217 -0.000) 3.793 6.778 ( 4.565 0.840 -0.000) 4.642 6.921 ( 2.254 -3.244 -0.000) 3.950 6.984 ( -2.639 4.280 0.000) 5.029 7.180 ( -4.424 -2.616 0.000) 5.140 7.689 ( -2.185 2.258 0.000) 3.142 7.749 ( 1.530 2.547 0.000) 2.971 7.815 ( -1.464 -0.849 0.000) 1.692 7.939 ( 1.364 -2.748 -0.000) 3.068 9.446 ( 0.166 -0.561 -0.000) 0.586 9.532 ( 0.247 -0.456 -0.000) 0.519 9.687 ( -0.809 2.549 0.000) 2.674 9.815 ( -0.062 -1.651 -0.000) 1.653 9.886 ( 4.554 -0.100 -0.000) 4.555 10.056 ( -2.776 -0.469 0.000) 2.815 10.162 ( 1.951 -0.807 -0.000) 2.111 10.382 ( -4.455 1.208 0.000) 4.616 ======================= Grid point 52 (43/65) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -14.287 -0.000 0.000) 14.287 1.337 ( -15.509 -0.000 0.000) 15.509 1.521 ( -4.266 -0.000 0.000) 4.266 1.525 ( 1.061 0.000 -0.000) 1.061 1.529 ( 0.163 0.000 -0.000) 0.163 1.570 ( 2.153 0.000 -0.000) 2.153 1.633 ( -3.290 -0.000 0.000) 3.290 1.706 ( -1.332 -0.000 0.000) 1.332 1.792 ( -5.126 -0.000 0.000) 5.126 1.801 ( 0.932 0.000 -0.000) 0.932 1.865 ( 3.882 0.000 -0.000) 3.882 1.895 ( -11.103 -0.000 0.000) 11.103 1.945 ( 2.614 0.000 -0.000) 2.614 1.951 ( 3.281 0.000 -0.000) 3.281 2.040 ( 4.892 0.000 -0.000) 4.892 2.126 ( -9.006 -0.000 0.000) 9.006 2.141 ( -3.382 -0.000 0.000) 3.382 2.146 ( 6.260 0.000 -0.000) 6.260 2.343 ( 4.413 0.000 -0.000) 4.413 2.363 ( -7.650 -0.000 0.000) 7.650 2.458 ( 7.318 0.000 -0.000) 7.318 2.619 ( 4.086 0.000 -0.000) 4.086 2.633 ( 4.638 0.000 -0.000) 4.638 2.643 ( 1.397 0.000 -0.000) 1.397 2.721 ( 5.974 0.000 -0.000) 5.974 3.045 ( 2.982 0.000 -0.000) 2.982 3.051 ( 0.918 0.000 -0.000) 0.918 3.129 ( -5.046 -0.000 0.000) 5.046 3.140 ( -3.986 -0.000 0.000) 3.986 3.331 ( -2.354 -0.000 0.000) 2.354 3.883 ( -3.467 -0.000 0.000) 3.467 4.214 ( 4.429 0.000 -0.000) 4.429 4.590 ( 5.684 0.000 -0.000) 5.684 4.679 ( 9.296 0.000 -0.000) 9.296 4.883 ( -8.656 -0.000 0.000) 8.656 4.981 ( -3.875 -0.000 0.000) 3.875 5.125 ( 2.858 0.000 -0.000) 2.858 5.474 ( 5.512 0.000 -0.000) 5.512 6.800 ( -6.009 -0.000 0.000) 6.009 6.878 ( -1.683 -0.000 0.000) 1.683 6.995 ( -1.207 -0.000 0.000) 1.207 7.090 ( 5.965 0.000 -0.000) 5.965 7.640 ( -1.343 -0.000 0.000) 1.343 7.713 ( -1.719 -0.000 0.000) 1.719 7.911 ( 3.371 0.000 -0.000) 3.371 8.003 ( 2.513 0.000 -0.000) 2.513 9.447 ( 0.136 0.000 -0.000) 0.136 9.531 ( -0.060 -0.000 0.000) 0.060 9.570 ( -4.055 -0.000 0.000) 4.055 9.849 ( 1.661 0.000 -0.000) 1.661 9.911 ( -2.923 -0.000 0.000) 2.923 10.124 ( 5.416 0.000 -0.000) 5.416 10.247 ( -1.880 -0.000 0.000) 1.880 10.294 ( 3.489 0.000 -0.000) 3.489 ======================= Grid point 54 (44/65) ======================= q-point: ( 0.17 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -7.897 2.177 -2.897) 8.689 1.209 ( -7.897 -2.177 2.897) 8.689 1.422 ( -10.080 -1.850 -0.662) 10.270 1.422 ( -10.080 1.850 0.662) 10.270 1.576 ( 2.431 -2.522 -2.465) 4.284 1.576 ( 2.431 2.522 2.465) 4.284 1.652 ( -0.180 0.210 -1.891) 1.911 1.652 ( -0.180 -0.210 1.891) 1.911 1.769 ( -3.364 -0.412 -2.355) 4.127 1.769 ( -3.364 0.412 2.355) 4.127 1.900 ( 3.993 -3.846 1.320) 5.699 1.900 ( 3.993 3.846 -1.320) 5.699 2.016 ( -0.233 -0.184 -3.640) 3.652 2.016 ( -0.233 0.184 3.640) 3.652 2.103 ( 2.701 -1.731 -0.713) 3.286 2.103 ( 2.701 1.731 0.713) 3.286 2.298 ( 1.448 -1.867 -1.924) 3.047 2.298 ( 1.448 1.867 1.924) 3.047 2.398 ( 1.217 -3.765 0.545) 3.994 2.398 ( 1.217 3.765 -0.545) 3.994 2.554 ( 2.630 -0.870 -2.017) 3.426 2.554 ( 2.630 0.870 2.017) 3.426 2.654 ( 0.571 -0.522 -0.957) 1.231 2.654 ( 0.571 0.522 0.957) 1.231 2.793 ( -6.714 3.823 -4.274) 8.829 2.793 ( -6.714 -3.823 4.274) 8.829 3.027 ( 0.122 -1.428 -1.509) 2.081 3.027 ( 0.122 1.428 1.509) 2.081 3.289 ( -0.463 0.345 -2.821) 2.880 3.289 ( -0.463 -0.345 2.821) 2.880 3.995 ( 2.736 -3.640 1.819) 4.903 3.995 ( 2.736 3.640 -1.819) 4.903 4.731 ( -0.498 -6.334 -4.230) 7.634 4.731 ( -0.498 6.334 4.230) 7.634 4.865 ( 2.311 -3.287 0.430) 4.041 4.865 ( 2.311 3.287 -0.430) 4.041 5.306 ( 3.135 -3.197 0.962) 4.579 5.306 ( 3.135 3.197 -0.962) 4.579 6.810 ( -2.313 -4.740 -3.319) 6.232 6.810 ( -2.313 4.740 3.319) 6.232 7.079 ( 0.396 -5.056 -4.236) 6.607 7.079 ( 0.396 5.056 4.236) 6.607 7.730 ( 2.237 2.193 -1.700) 3.564 7.730 ( 2.237 -2.193 1.700) 3.564 7.915 ( 0.466 1.813 -3.314) 3.806 7.915 ( 0.466 -1.813 3.314) 3.806 9.481 ( -0.267 -0.024 -1.574) 1.597 9.481 ( -0.267 0.024 1.574) 1.597 9.712 ( -2.497 2.696 -4.562) 5.858 9.712 ( -2.497 -2.696 4.562) 5.858 9.970 ( 0.615 -1.318 -4.845) 5.059 9.970 ( 0.615 1.318 4.845) 5.059 10.339 ( 3.467 -4.389 -3.854) 6.792 10.339 ( 3.467 4.389 3.854) 6.792 ======================= Grid point 61 (45/65) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 13.600 0.000 8.988) 16.301 0.786 ( 0.625 0.000 18.859) 18.869 1.316 ( 3.018 -0.000 -3.735) 4.802 1.391 ( 11.427 0.000 10.447) 15.483 1.396 ( 4.759 -0.000 -4.857) 6.800 1.443 ( 2.055 -0.000 -7.247) 7.532 1.560 ( 1.940 0.000 3.420) 3.932 1.590 ( 1.026 0.000 0.277) 1.063 1.761 ( 1.285 0.000 3.473) 3.703 1.834 ( -5.119 0.000 1.420) 5.312 1.903 ( 6.135 0.000 2.690) 6.699 1.969 ( -6.337 0.000 6.213) 8.875 1.984 ( -1.569 -0.000 0.034) 1.570 2.091 ( -0.960 0.000 2.056) 2.269 2.180 ( 1.315 0.000 1.249) 1.814 2.193 ( -1.987 -0.000 -0.062) 1.988 2.209 ( -2.347 -0.000 0.002) 2.347 2.305 ( -4.812 -0.000 -0.527) 4.841 2.328 ( -1.311 0.000 1.715) 2.159 2.505 ( 6.124 -0.000 -3.091) 6.860 2.540 ( 7.420 -0.000 -3.106) 8.044 2.604 ( -0.781 -0.000 -3.790) 3.870 2.641 ( -2.659 0.000 0.986) 2.836 2.716 ( 3.566 -0.000 -3.518) 5.009 2.730 ( -0.941 -0.000 -2.290) 2.476 2.850 ( -4.566 -0.000 -2.604) 5.256 3.035 ( -6.662 -0.000 -1.875) 6.921 3.158 ( -2.850 -0.000 -1.847) 3.396 3.192 ( 0.744 0.000 2.528) 2.636 3.252 ( 0.150 -0.000 -0.296) 0.332 3.890 ( -0.548 0.000 4.171) 4.207 4.375 ( -5.468 -0.000 -1.895) 5.787 4.447 ( 5.587 -0.000 -8.887) 10.498 4.644 ( 5.154 0.000 0.918) 5.235 4.729 ( 4.195 0.000 -0.533) 4.229 5.170 ( -6.693 0.000 4.655) 8.152 5.298 ( -1.542 0.000 2.766) 3.166 5.571 ( -1.579 -0.000 -1.858) 2.438 6.510 ( 3.022 -0.000 -3.818) 4.869 6.905 ( -0.390 -0.000 -3.481) 3.503 7.092 ( -4.742 0.000 5.269) 7.089 7.354 ( -2.346 0.000 4.238) 4.844 7.673 ( 0.357 0.000 2.097) 2.128 7.726 ( 0.679 0.000 2.734) 2.818 7.959 ( -1.682 -0.000 -4.165) 4.492 8.032 ( -2.026 -0.000 -1.539) 2.545 9.457 ( 0.370 0.000 1.119) 1.179 9.487 ( -0.662 -0.000 -0.947) 1.156 9.523 ( 1.792 0.000 3.255) 3.715 9.766 ( 0.993 -0.000 -3.049) 3.207 9.828 ( 3.858 -0.000 -6.194) 7.297 10.139 ( 0.547 -0.000 -2.949) 2.999 10.197 ( -6.004 0.000 3.802) 7.106 10.650 ( -1.455 0.000 5.823) 6.002 ======================= Grid point 63 (46/65) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 17.627 10.570 -0.000) 20.554 0.907 ( -0.143 17.128 0.000) 17.128 1.365 ( 1.968 -6.071 -0.000) 6.382 1.371 ( 1.789 -1.619 -0.000) 2.413 1.384 ( 2.274 -10.724 -0.000) 10.962 1.474 ( 3.014 8.453 0.000) 8.974 1.501 ( 2.036 -2.304 -0.000) 3.075 1.673 ( 5.899 7.969 0.000) 9.915 1.713 ( -6.405 -0.741 0.000) 6.448 1.801 ( -0.011 1.241 0.000) 1.241 1.829 ( 1.515 6.068 0.000) 6.254 2.020 ( -1.443 3.429 0.000) 3.720 2.056 ( -3.145 1.716 0.000) 3.583 2.099 ( -2.334 0.227 0.000) 2.345 2.138 ( 1.526 3.137 0.000) 3.489 2.147 ( -0.892 -1.302 -0.000) 1.578 2.225 ( 6.276 0.125 -0.000) 6.277 2.258 ( -3.465 0.368 0.000) 3.484 2.448 ( -1.498 -5.235 -0.000) 5.445 2.463 ( -3.704 3.608 0.000) 5.170 2.550 ( -0.214 -0.069 0.000) 0.225 2.576 ( 7.364 -3.094 -0.000) 7.987 2.644 ( -0.301 4.009 0.000) 4.020 2.690 ( -3.662 -5.686 -0.000) 6.763 2.771 ( 0.251 -2.762 -0.000) 2.774 2.774 ( 0.145 -2.611 -0.000) 2.615 2.872 ( -0.718 -7.572 -0.000) 7.606 3.049 ( 4.598 6.054 0.000) 7.601 3.241 ( -1.533 2.085 0.000) 2.587 3.285 ( 0.360 -2.941 -0.000) 2.963 4.031 ( -1.228 7.618 0.000) 7.716 4.175 ( -1.687 -6.481 -0.000) 6.697 4.537 ( 2.222 -3.255 -0.000) 3.941 4.698 ( 3.488 2.113 -0.000) 4.078 4.881 ( -2.079 -6.317 -0.000) 6.650 5.328 ( -9.517 -0.883 0.000) 9.557 5.396 ( -2.640 5.070 0.000) 5.716 5.488 ( -2.789 -4.482 -0.000) 5.279 6.589 ( 2.487 -6.242 -0.000) 6.719 6.833 ( 0.880 9.591 0.000) 9.632 7.012 ( -0.532 -7.339 -0.000) 7.358 7.213 ( -0.652 7.398 0.000) 7.427 7.746 ( -0.877 3.468 0.000) 3.578 7.843 ( -0.933 5.760 0.000) 5.835 7.917 ( -2.689 -5.247 -0.000) 5.896 7.985 ( 0.540 -4.237 -0.000) 4.271 9.454 ( -0.423 0.543 0.000) 0.689 9.506 ( 0.348 -0.366 -0.000) 0.505 9.527 ( 1.587 3.150 0.000) 3.527 9.715 ( 1.940 -3.710 -0.000) 4.187 9.840 ( 0.778 -2.553 -0.000) 2.669 10.142 ( 0.649 4.697 0.000) 4.742 10.261 ( -1.160 -6.209 -0.000) 6.317 10.714 ( -7.331 2.847 0.000) 7.864 ======================= Grid point 64 (47/65) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 6.119 -6.604 4.962) 10.279 1.042 ( 9.475 7.633 -3.457) 12.649 1.162 ( -3.105 -3.402 14.062) 14.798 1.259 ( 1.758 7.190 -4.518) 8.672 1.409 ( 3.486 -1.153 -3.511) 5.080 1.436 ( 3.143 -4.252 -2.816) 5.990 1.562 ( -0.848 0.248 -1.235) 1.519 1.678 ( -3.644 -1.151 1.905) 4.271 1.790 ( -0.457 3.816 2.374) 4.518 1.825 ( -2.082 1.800 1.390) 3.083 1.980 ( 1.368 -0.188 -0.451) 1.452 2.035 ( 4.932 -1.761 1.157) 5.363 2.089 ( 0.342 1.308 5.573) 5.735 2.115 ( -2.846 2.105 1.262) 3.759 2.148 ( 2.878 0.469 -1.402) 3.235 2.175 ( -1.558 2.900 0.949) 3.426 2.247 ( -3.063 -3.887 -1.699) 5.232 2.298 ( 7.396 7.055 0.536) 10.236 2.357 ( 2.673 0.432 6.689) 7.217 2.387 ( 2.765 -2.345 -3.671) 5.159 2.535 ( -2.306 -3.408 1.661) 4.438 2.544 ( -4.066 1.384 -0.976) 4.404 2.651 ( -1.118 1.122 -3.641) 3.971 2.685 ( -1.846 -2.616 1.165) 3.407 2.730 ( 0.803 -3.562 -1.044) 3.798 2.790 ( -3.909 1.439 -2.681) 4.954 2.866 ( 0.139 4.561 -6.981) 8.340 3.157 ( 2.436 3.603 1.021) 4.467 3.186 ( 2.082 -3.452 0.934) 4.138 3.265 ( -1.022 -0.609 -0.811) 1.440 4.020 ( -1.149 -5.223 2.564) 5.931 4.203 ( -1.579 6.339 -2.038) 6.843 4.469 ( 0.447 -4.857 -2.436) 5.452 4.682 ( 3.691 -0.251 2.459) 4.442 4.798 ( 1.127 -6.990 -4.752) 8.527 5.251 ( -7.070 -0.495 4.335) 8.308 5.384 ( -2.568 -3.487 1.540) 4.596 5.504 ( -2.015 3.122 -1.486) 4.002 6.500 ( 2.828 -4.509 -2.869) 6.046 6.902 ( -0.285 -4.631 -2.394) 5.221 7.026 ( -0.888 10.027 2.946) 10.489 7.340 ( -0.995 7.193 3.761) 8.178 7.771 ( -1.405 -4.719 1.620) 5.184 7.834 ( -0.864 -1.787 -0.050) 1.986 7.878 ( 0.098 -2.158 -1.939) 2.902 7.966 ( -2.023 3.448 -1.475) 4.261 9.469 ( -0.823 0.336 -0.549) 1.044 9.485 ( 0.385 -0.313 1.243) 1.338 9.612 ( 1.958 -2.474 2.842) 4.247 9.635 ( 1.855 3.864 -2.754) 5.094 9.805 ( 1.795 -3.471 -3.177) 5.036 10.110 ( -0.280 -0.311 2.178) 2.218 10.269 ( -2.772 -2.389 -3.700) 5.204 10.718 ( -3.937 2.037 4.359) 6.217 ======================= Grid point 65 (48/65) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 10.490 0.000 2.806) 10.859 1.323 ( 10.974 0.000 4.347) 11.804 1.471 ( 1.011 -0.000 -1.883) 2.137 1.514 ( 2.265 -0.000 -0.786) 2.397 1.521 ( 3.686 -0.000 -3.757) 5.263 1.574 ( 0.168 -0.000 -1.987) 1.994 1.609 ( 5.485 -0.000 -1.317) 5.641 1.649 ( 4.620 -0.000 -2.105) 5.077 1.829 ( 0.178 0.000 5.497) 5.499 1.830 ( -3.438 0.000 4.995) 6.063 1.865 ( -0.328 -0.000 -1.139) 1.186 1.942 ( -4.022 0.000 0.616) 4.069 2.016 ( -4.704 -0.000 -1.654) 4.986 2.034 ( 2.998 -0.000 -0.586) 3.055 2.065 ( -3.065 -0.000 -0.849) 3.180 2.143 ( -3.383 -0.000 0.059) 3.384 2.238 ( -3.983 0.000 0.809) 4.064 2.300 ( -3.786 0.000 5.843) 6.962 2.322 ( 2.800 0.000 4.131) 4.990 2.394 ( -3.649 -0.000 -2.319) 4.324 2.509 ( -2.110 -0.000 -4.505) 4.974 2.541 ( -5.271 -0.000 -0.624) 5.308 2.600 ( -2.758 -0.000 -5.396) 6.060 2.622 ( -0.651 -0.000 -0.383) 0.756 2.737 ( 5.776 0.000 6.027) 8.348 2.947 ( 5.121 -0.000 -2.148) 5.553 2.954 ( 7.115 -0.000 -2.491) 7.538 3.095 ( -4.904 0.000 2.761) 5.628 3.253 ( 3.869 0.000 1.509) 4.153 3.255 ( -2.547 -0.000 -2.351) 3.466 3.960 ( 2.130 0.000 1.422) 2.561 4.150 ( -4.099 -0.000 -1.097) 4.243 4.384 ( 0.787 -0.000 -3.173) 3.270 4.763 ( -8.957 0.000 1.469) 9.077 4.898 ( 5.052 0.000 -0.684) 5.098 5.019 ( 6.032 0.000 1.531) 6.223 5.202 ( -4.176 0.000 1.674) 4.499 5.394 ( -5.449 -0.000 -1.871) 5.761 6.670 ( 6.819 -0.000 -2.023) 7.113 6.860 ( 1.216 -0.000 -2.184) 2.500 7.081 ( -1.527 0.000 3.500) 3.818 7.233 ( -6.811 0.000 2.986) 7.437 7.747 ( 1.261 0.000 1.892) 2.274 7.779 ( -1.372 -0.000 -0.609) 1.501 7.840 ( 0.879 -0.000 -0.187) 0.899 7.880 ( -2.639 -0.000 -2.698) 3.774 9.448 ( -0.187 -0.000 -0.961) 0.979 9.502 ( 0.308 0.000 1.514) 1.545 9.732 ( 4.831 0.000 3.716) 6.095 9.780 ( 1.942 -0.000 -2.842) 3.442 9.801 ( -0.885 -0.000 -3.462) 3.573 10.086 ( -3.365 0.000 3.413) 4.793 10.132 ( 2.068 -0.000 -2.869) 3.537 10.510 ( -6.718 0.000 1.989) 7.007 ======================= Grid point 68 (49/65) ======================= q-point: ( 0.21 -0.21 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 4.060 -0.481 -0.000) 4.088 1.320 ( 3.800 10.159 0.000) 10.846 1.415 ( 8.497 -0.686 -0.000) 8.524 1.420 ( 3.664 0.233 -0.000) 3.672 1.504 ( 5.265 -0.682 -0.000) 5.309 1.535 ( 4.927 2.732 -0.000) 5.634 1.619 ( 8.535 -1.909 -0.000) 8.746 1.635 ( -2.381 -1.046 0.000) 2.601 1.861 ( 1.515 -0.453 -0.000) 1.581 1.867 ( -3.877 1.820 0.000) 4.283 1.897 ( -3.465 0.475 0.000) 3.497 1.897 ( -2.647 3.327 0.000) 4.251 1.952 ( -0.702 -0.055 0.000) 0.704 2.069 ( -2.300 -0.286 0.000) 2.318 2.070 ( -2.841 -0.564 0.000) 2.897 2.205 ( -2.280 -3.571 -0.000) 4.237 2.244 ( 2.489 4.848 0.000) 5.450 2.306 ( -4.718 -4.910 -0.000) 6.809 2.352 ( -3.487 -0.696 0.000) 3.556 2.451 ( -0.889 2.199 0.000) 2.372 2.467 ( -1.459 -1.008 0.000) 1.773 2.548 ( -3.262 -4.999 -0.000) 5.969 2.571 ( -5.298 -1.824 0.000) 5.603 2.641 ( -1.901 -1.147 0.000) 2.221 2.818 ( 10.653 8.923 -0.000) 13.897 2.840 ( 2.171 -1.946 -0.000) 2.916 2.941 ( 9.772 -2.868 -0.000) 10.184 3.136 ( -3.491 -0.347 0.000) 3.508 3.199 ( -3.535 1.279 0.000) 3.759 3.319 ( 3.042 -2.630 -0.000) 4.022 3.987 ( -0.345 -1.301 -0.000) 1.346 4.054 ( -3.304 5.358 0.000) 6.295 4.468 ( 0.932 -7.790 -0.000) 7.846 4.816 ( -6.705 -3.184 0.000) 7.423 4.870 ( 3.551 1.773 -0.000) 3.969 4.976 ( 1.487 4.375 0.000) 4.621 5.268 ( -2.455 -3.449 -0.000) 4.233 5.335 ( -4.932 3.384 0.000) 5.981 6.668 ( 5.600 -1.793 -0.000) 5.880 6.887 ( 1.077 -3.974 -0.000) 4.117 7.022 ( -1.162 6.412 0.000) 6.517 7.273 ( -4.148 1.268 0.000) 4.337 7.735 ( -0.221 0.049 0.000) 0.226 7.737 ( -2.335 2.467 0.000) 3.397 7.848 ( -1.841 0.584 0.000) 1.931 7.915 ( 1.021 -4.093 -0.000) 4.219 9.444 ( -0.016 -0.351 -0.000) 0.351 9.524 ( 0.506 -0.411 -0.000) 0.652 9.680 ( 1.219 3.581 0.000) 3.782 9.788 ( 4.582 -1.453 -0.000) 4.807 9.820 ( -0.104 -2.108 -0.000) 2.110 10.118 ( -3.096 0.130 0.000) 3.099 10.132 ( 0.909 -2.613 -0.000) 2.766 10.496 ( -6.410 2.774 0.000) 6.984 ======================= Grid point 69 (50/65) ======================= q-point: ( 0.22 -0.22 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -7.308 -0.000 0.000) 7.308 1.505 ( 1.079 0.000 -0.000) 1.079 1.507 ( 1.035 0.000 -0.000) 1.035 1.536 ( -6.199 -0.000 0.000) 6.199 1.599 ( -5.338 -0.000 0.000) 5.338 1.698 ( -5.830 -0.000 0.000) 5.830 1.716 ( 1.857 0.000 -0.000) 1.857 1.752 ( -6.389 -0.000 0.000) 6.389 1.752 ( 2.619 0.000 -0.000) 2.619 1.760 ( 4.813 0.000 -0.000) 4.813 1.865 ( 4.505 0.000 -0.000) 4.505 1.874 ( 0.740 0.000 -0.000) 0.740 1.905 ( 6.439 0.000 -0.000) 6.439 1.906 ( -5.309 -0.000 0.000) 5.309 2.009 ( -2.552 -0.000 0.000) 2.552 2.013 ( 3.561 0.000 -0.000) 3.561 2.241 ( -5.096 -0.000 0.000) 5.096 2.282 ( 8.631 0.000 -0.000) 8.631 2.293 ( -5.076 -0.000 0.000) 5.076 2.329 ( -2.834 -0.000 0.000) 2.834 2.449 ( 4.081 0.000 -0.000) 4.081 2.577 ( 7.691 0.000 -0.000) 7.691 2.583 ( 0.155 0.000 -0.000) 0.155 2.596 ( 3.076 0.000 -0.000) 3.076 2.710 ( -14.275 -0.000 0.000) 14.275 2.968 ( 4.277 0.000 -0.000) 4.277 3.042 ( -0.220 -0.000 0.000) 0.220 3.163 ( 1.714 0.000 -0.000) 1.714 3.185 ( -0.274 -0.000 0.000) 0.274 3.366 ( -0.612 -0.000 0.000) 0.612 3.965 ( -4.301 -0.000 0.000) 4.301 4.122 ( 4.415 0.000 -0.000) 4.415 4.511 ( 6.685 0.000 -0.000) 6.685 4.528 ( -0.154 -0.000 0.000) 0.154 5.056 ( -3.520 -0.000 0.000) 3.520 5.061 ( 3.327 0.000 -0.000) 3.327 5.068 ( -8.825 -0.000 0.000) 8.825 5.342 ( 7.047 0.000 -0.000) 7.047 6.892 ( 0.315 0.000 -0.000) 0.315 6.942 ( -7.528 -0.000 0.000) 7.528 6.953 ( 7.131 0.000 -0.000) 7.131 7.031 ( -2.101 -0.000 0.000) 2.101 7.676 ( -2.114 -0.000 0.000) 2.114 7.752 ( -2.029 -0.000 0.000) 2.029 7.848 ( 2.661 0.000 -0.000) 2.661 7.946 ( 2.883 0.000 -0.000) 2.883 9.442 ( 0.249 0.000 -0.000) 0.249 9.530 ( 0.154 0.000 -0.000) 0.154 9.657 ( -4.098 -0.000 0.000) 4.098 9.814 ( 1.656 0.000 -0.000) 1.656 9.978 ( -3.401 -0.000 0.000) 3.401 10.007 ( 5.791 0.000 -0.000) 5.791 10.221 ( 3.505 0.000 -0.000) 3.505 10.301 ( -3.505 -0.000 0.000) 3.505 ======================= Grid point 71 (51/65) ======================= q-point: ( 0.22 -0.72 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -3.402 1.144 -2.853) 4.585 1.340 ( -3.402 -1.144 2.853) 4.585 1.520 ( -0.350 -0.189 -1.286) 1.346 1.520 ( -0.350 0.189 1.286) 1.346 1.567 ( -0.327 -1.551 0.218) 1.600 1.567 ( -0.327 1.551 -0.218) 1.600 1.715 ( -5.640 -2.176 -2.277) 6.460 1.715 ( -5.640 2.176 2.277) 6.460 1.789 ( 1.191 -0.721 -1.594) 2.117 1.789 ( 1.191 0.721 1.594) 2.117 1.858 ( -1.004 -0.601 -0.374) 1.228 1.858 ( -1.004 0.601 0.374) 1.228 1.980 ( 5.206 -0.480 -1.130) 5.349 1.980 ( 5.206 0.480 1.130) 5.349 2.104 ( -3.776 -0.194 -3.698) 5.289 2.104 ( -3.776 0.194 3.698) 5.289 2.241 ( 3.983 -1.876 -2.648) 5.137 2.241 ( 3.983 1.876 2.648) 5.137 2.418 ( -3.040 0.480 -1.403) 3.382 2.418 ( -3.040 -0.480 1.403) 3.382 2.491 ( 3.291 -2.415 -1.275) 4.276 2.491 ( 3.291 2.415 1.275) 4.276 2.594 ( 2.602 -0.583 0.016) 2.667 2.594 ( 2.602 0.583 -0.016) 2.667 2.919 ( -2.732 -3.430 -0.176) 4.388 2.919 ( -2.732 3.430 0.176) 4.388 3.047 ( -2.046 -0.090 -3.841) 4.353 3.047 ( -2.046 0.090 3.841) 4.353 3.281 ( 0.866 -0.144 -4.742) 4.822 3.281 ( 0.866 0.144 4.742) 4.822 3.955 ( 1.032 1.191 -1.116) 1.931 3.955 ( 1.032 -1.191 1.116) 1.931 4.710 ( 1.153 -2.145 -3.949) 4.639 4.710 ( 1.153 2.145 3.949) 4.639 4.857 ( -0.374 -1.336 0.127) 1.394 4.857 ( -0.374 1.336 -0.127) 1.394 5.260 ( 1.186 1.373 -2.263) 2.901 5.260 ( 1.186 -1.373 2.263) 2.901 6.847 ( -1.049 -1.690 -2.789) 3.425 6.847 ( -1.049 1.690 2.789) 3.425 7.073 ( 0.156 -1.917 -4.317) 4.726 7.073 ( 0.156 1.917 4.317) 4.726 7.696 ( 0.926 1.126 -1.801) 2.317 7.696 ( 0.926 -1.126 1.801) 2.317 7.908 ( 0.182 0.649 -3.346) 3.414 7.908 ( 0.182 -0.649 3.346) 3.414 9.485 ( -0.104 -0.030 -1.625) 1.629 9.485 ( -0.104 0.030 1.625) 1.629 9.754 ( -1.259 1.145 -5.134) 5.409 9.754 ( -1.259 -1.145 5.134) 5.409 9.955 ( 0.593 -0.550 -4.500) 4.572 9.955 ( 0.593 0.550 4.500) 4.572 10.289 ( 1.248 -1.608 -3.107) 3.715 10.289 ( 1.248 1.608 3.107) 3.715 ======================= Grid point 78 (52/65) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -0.000 0.000 12.503) 12.503 0.828 ( -0.000 0.000 20.852) 20.852 1.214 ( -0.000 0.000 23.905) 23.905 1.294 ( 0.000 -0.000 -7.082) 7.082 1.341 ( 0.000 -0.000 -3.555) 3.555 1.422 ( 0.000 -0.000 -9.863) 9.863 1.539 ( -0.000 0.000 3.403) 3.403 1.579 ( -0.000 0.000 1.395) 1.395 1.752 ( -0.000 0.000 1.990) 1.990 1.837 ( 0.000 -0.000 -0.672) 0.672 1.897 ( -0.000 0.000 3.222) 3.222 2.019 ( 0.000 -0.000 -6.500) 6.500 2.079 ( -0.000 0.000 5.011) 5.011 2.090 ( -0.000 0.000 5.547) 5.547 2.136 ( -0.000 0.000 0.769) 0.769 2.220 ( -0.000 0.000 0.409) 0.409 2.234 ( -0.000 0.000 0.066) 0.066 2.359 ( -0.000 0.000 0.966) 0.966 2.377 ( 0.000 -0.000 -8.583) 8.583 2.390 ( 0.000 -0.000 -4.040) 4.040 2.399 ( -0.000 0.000 4.124) 4.124 2.629 ( 0.000 -0.000 -0.964) 0.964 2.663 ( -0.000 0.000 0.117) 0.117 2.696 ( 0.000 -0.000 -0.443) 0.443 2.738 ( 0.000 -0.000 -2.943) 2.943 2.907 ( 0.000 -0.000 -2.559) 2.559 3.083 ( 0.000 -0.000 -1.567) 1.567 3.169 ( -0.000 0.000 1.538) 1.538 3.258 ( -0.000 0.000 0.142) 0.142 3.266 ( 0.000 -0.000 -11.157) 11.157 3.903 ( -0.000 0.000 4.240) 4.240 4.336 ( 0.000 -0.000 -2.933) 2.933 4.461 ( 0.000 -0.000 -2.340) 2.340 4.566 ( 0.000 -0.000 -0.040) 0.040 4.681 ( -0.000 0.000 0.951) 0.951 5.244 ( -0.000 0.000 5.010) 5.010 5.311 ( -0.000 0.000 3.295) 3.295 5.589 ( 0.000 -0.000 -1.814) 1.814 6.478 ( 0.000 -0.000 -3.833) 3.833 6.910 ( 0.000 -0.000 -3.532) 3.532 7.163 ( -0.000 0.000 1.334) 1.334 7.378 ( -0.000 0.000 4.310) 4.310 7.669 ( -0.000 0.000 1.917) 1.917 7.718 ( -0.000 0.000 2.818) 2.818 7.978 ( 0.000 -0.000 -4.451) 4.451 8.059 ( 0.000 -0.000 -1.008) 1.008 9.454 ( -0.000 0.000 1.057) 1.057 9.499 ( 0.000 -0.000 -0.626) 0.626 9.503 ( -0.000 0.000 3.093) 3.093 9.755 ( 0.000 -0.000 -3.125) 3.125 9.771 ( 0.000 -0.000 -5.287) 5.287 10.133 ( 0.000 -0.000 -2.907) 2.907 10.283 ( -0.000 0.000 1.607) 1.607 10.651 ( -0.000 0.000 7.738) 7.738 ======================= Grid point 80 (53/65) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( -0.000 16.098 0.000) 16.098 0.932 ( -0.000 15.657 0.000) 15.657 1.343 ( 0.000 -15.119 -0.000) 15.119 1.353 ( 0.000 -2.088 -0.000) 2.088 1.355 ( 0.000 -2.220 -0.000) 2.220 1.383 ( -0.000 27.052 0.000) 27.052 1.478 ( 0.000 -2.553 -0.000) 2.553 1.616 ( 0.000 -0.316 -0.000) 0.316 1.804 ( -0.000 1.537 0.000) 1.537 1.810 ( -0.000 4.460 0.000) 4.460 1.898 ( 0.000 -0.616 -0.000) 0.616 1.986 ( 0.000 -5.331 -0.000) 5.331 2.077 ( -0.000 4.427 0.000) 4.427 2.092 ( -0.000 0.387 0.000) 0.387 2.130 ( -0.000 5.793 0.000) 5.793 2.156 ( 0.000 -0.956 -0.000) 0.956 2.159 ( 0.000 -3.013 -0.000) 3.013 2.304 ( 0.000 -0.620 -0.000) 0.620 2.452 ( 0.000 -2.911 -0.000) 2.911 2.494 ( 0.000 -3.557 -0.000) 3.557 2.529 ( -0.000 3.576 0.000) 3.576 2.542 ( -0.000 1.523 0.000) 1.523 2.643 ( -0.000 2.825 0.000) 2.825 2.742 ( 0.000 -6.563 -0.000) 6.563 2.761 ( 0.000 -1.635 -0.000) 1.635 2.766 ( 0.000 -2.373 -0.000) 2.373 2.885 ( 0.000 -7.090 -0.000) 7.090 2.990 ( -0.000 6.740 0.000) 6.740 3.256 ( -0.000 2.260 0.000) 2.260 3.283 ( 0.000 -4.299 -0.000) 4.299 4.044 ( -0.000 7.926 0.000) 7.926 4.190 ( 0.000 -6.638 -0.000) 6.638 4.514 ( 0.000 -2.356 -0.000) 2.356 4.658 ( -0.000 2.721 0.000) 2.721 4.905 ( 0.000 -7.841 -0.000) 7.841 5.425 ( -0.000 4.859 0.000) 4.859 5.440 ( 0.000 -3.871 -0.000) 3.871 5.519 ( 0.000 -4.203 -0.000) 4.203 6.562 ( 0.000 -6.459 -0.000) 6.459 6.823 ( -0.000 10.418 0.000) 10.418 7.018 ( 0.000 -7.563 -0.000) 7.563 7.221 ( -0.000 7.089 0.000) 7.089 7.754 ( -0.000 3.453 0.000) 3.453 7.855 ( -0.000 6.585 0.000) 6.585 7.956 ( 0.000 -5.495 -0.000) 5.495 7.970 ( 0.000 -4.399 -0.000) 4.399 9.461 ( -0.000 0.867 0.000) 0.867 9.504 ( 0.000 -0.431 -0.000) 0.431 9.508 ( -0.000 3.024 0.000) 3.024 9.692 ( 0.000 -3.715 -0.000) 3.715 9.830 ( 0.000 -3.081 -0.000) 3.081 10.131 ( -0.000 6.367 0.000) 6.367 10.274 ( 0.000 -6.599 -0.000) 6.599 10.802 ( -0.000 0.403 0.000) 0.403 ======================= Grid point 81 (54/65) ======================= q-point: ( 0.25 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.000 -13.573 9.041) 16.308 0.927 ( 0.000 14.058 -10.176) 17.355 1.210 ( -0.000 -4.130 10.967) 11.719 1.240 ( 0.000 5.026 -5.052) 7.127 1.366 ( 0.000 -1.375 -1.832) 2.291 1.401 ( 0.000 -5.205 -2.547) 5.795 1.587 ( -0.000 0.143 2.779) 2.782 1.761 ( -0.000 2.762 0.081) 2.763 1.794 ( -0.000 -1.421 9.888) 9.990 1.868 ( -0.000 -0.426 1.847) 1.895 1.888 ( 0.000 1.630 -3.268) 3.652 1.930 ( -0.000 4.128 2.101) 4.632 2.102 ( -0.000 3.751 0.457) 3.779 2.146 ( -0.000 1.653 2.354) 2.877 2.151 ( -0.000 4.232 3.738) 5.647 2.171 ( 0.000 3.123 -3.446) 4.651 2.215 ( -0.000 2.164 0.228) 2.176 2.313 ( 0.000 -2.947 -5.748) 6.459 2.322 ( -0.000 -4.851 3.281) 5.856 2.341 ( -0.000 -0.344 3.371) 3.389 2.559 ( -0.000 -5.990 2.246) 6.397 2.593 ( 0.000 0.818 -1.491) 1.700 2.669 ( 0.000 0.639 -3.687) 3.742 2.703 ( -0.000 -0.756 1.771) 1.926 2.720 ( 0.000 -4.759 -1.045) 4.872 2.837 ( 0.000 1.146 -2.391) 2.652 2.870 ( 0.000 9.956 -9.255) 13.593 3.124 ( -0.000 6.144 1.493) 6.323 3.157 ( 0.000 -6.659 -0.329) 6.668 3.279 ( 0.000 -0.591 -0.659) 0.885 4.032 ( -0.000 -5.163 2.739) 5.845 4.214 ( 0.000 5.757 -1.918) 6.068 4.469 ( 0.000 -2.866 -1.459) 3.216 4.640 ( -0.000 -1.125 2.772) 2.992 4.786 ( 0.000 -9.759 -6.211) 11.568 5.326 ( -0.000 -0.743 4.851) 4.907 5.415 ( -0.000 -3.819 1.674) 4.170 5.525 ( 0.000 2.917 -1.384) 3.229 6.470 ( 0.000 -4.823 -3.047) 5.705 6.905 ( 0.000 -4.607 -2.379) 5.185 7.037 ( -0.000 11.067 2.431) 11.331 7.349 ( -0.000 7.783 3.789) 8.656 7.788 ( -0.000 -4.953 1.555) 5.191 7.841 ( -0.000 -5.290 1.784) 5.583 7.878 ( 0.000 0.435 -4.286) 4.308 7.990 ( 0.000 4.293 -0.984) 4.405 9.481 ( 0.000 0.645 -0.346) 0.732 9.481 ( -0.000 -0.360 1.181) 1.235 9.590 ( -0.000 -2.676 2.762) 3.846 9.611 ( 0.000 3.748 -2.819) 4.690 9.784 ( 0.000 -3.992 -3.028) 5.010 10.112 ( -0.000 -0.672 2.044) 2.152 10.302 ( 0.000 -1.034 -4.710) 4.822 10.760 ( -0.000 0.878 5.322) 5.394 ======================= Grid point 82 (55/65) ======================= q-point: ( 0.26 0.49 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 12.825 0.000 5.584) 13.988 1.118 ( 3.496 0.000 12.054) 12.551 1.382 ( 7.472 0.000 -0.312) 7.479 1.400 ( 6.443 -0.000 -3.483) 7.324 1.455 ( 4.984 -0.000 -3.979) 6.377 1.547 ( 4.492 -0.000 -2.772) 5.279 1.552 ( -1.981 -0.000 -4.585) 4.995 1.597 ( 0.454 -0.000 -0.832) 0.948 1.804 ( 0.178 0.000 2.974) 2.979 1.832 ( 0.107 -0.000 -0.158) 0.191 1.965 ( -6.710 0.000 7.468) 10.040 1.982 ( 0.378 0.000 -0.030) 0.380 2.045 ( -4.591 -0.000 -0.105) 4.592 2.126 ( -4.566 -0.000 -0.746) 4.627 2.142 ( -3.053 -0.000 -0.143) 3.056 2.174 ( 3.594 0.000 1.013) 3.734 2.191 ( 2.093 -0.000 -1.758) 2.733 2.357 ( -1.398 0.000 9.119) 9.226 2.360 ( -1.435 0.000 4.474) 4.698 2.486 ( -3.891 -0.000 -1.210) 4.075 2.505 ( 2.625 -0.000 -2.091) 3.356 2.595 ( 1.509 -0.000 -0.392) 1.559 2.603 ( -0.766 -0.000 -3.173) 3.265 2.678 ( 0.240 -0.000 -0.627) 0.671 2.682 ( -4.700 -0.000 -1.159) 4.841 2.783 ( 7.462 -0.000 -3.525) 8.253 2.888 ( 0.062 -0.000 -4.499) 4.500 3.175 ( 3.482 0.000 0.147) 3.485 3.188 ( -3.639 0.000 1.449) 3.917 3.277 ( 0.610 -0.000 -0.098) 0.618 3.940 ( -0.160 0.000 2.119) 2.125 4.240 ( -4.740 -0.000 -1.133) 4.874 4.372 ( 0.889 -0.000 -4.550) 4.636 4.777 ( 6.107 0.000 -0.227) 6.111 4.817 ( 4.209 0.000 0.599) 4.251 5.057 ( -9.359 0.000 2.438) 9.671 5.284 ( -3.558 0.000 1.799) 3.987 5.486 ( -3.419 -0.000 -1.732) 3.833 6.541 ( 5.468 -0.000 -2.261) 5.916 6.846 ( 0.156 -0.000 -2.248) 2.254 7.115 ( -1.893 0.000 3.635) 4.098 7.356 ( -4.910 0.000 3.538) 6.052 7.723 ( 1.005 0.000 1.642) 1.925 7.784 ( 0.638 0.000 1.693) 1.809 7.850 ( -1.427 -0.000 -3.246) 3.546 7.941 ( -3.188 -0.000 -2.050) 3.790 9.456 ( -0.545 -0.000 -0.865) 1.022 9.492 ( 0.602 0.000 1.344) 1.472 9.642 ( 3.672 0.000 3.276) 4.921 9.741 ( 1.749 -0.000 -2.634) 3.162 9.792 ( 1.713 -0.000 -3.702) 4.079 10.100 ( 1.072 -0.000 -2.727) 2.930 10.164 ( -4.204 0.000 3.375) 5.391 10.646 ( -5.987 0.000 2.628) 6.538 ======================= Grid point 85 (56/65) ======================= q-point: ( 0.26 -0.26 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 10.477 0.493 -0.000) 10.489 1.248 ( 3.007 11.389 0.000) 11.779 1.302 ( 8.311 0.631 -0.000) 8.335 1.325 ( 4.419 -3.657 -0.000) 5.736 1.413 ( -1.388 1.077 0.000) 1.757 1.446 ( 1.944 1.691 -0.000) 2.577 1.501 ( 4.167 -3.393 -0.000) 5.374 1.655 ( 0.270 -1.794 -0.000) 1.814 1.814 ( 0.301 1.338 0.000) 1.371 1.830 ( 1.760 0.505 -0.000) 1.831 1.962 ( -2.583 0.109 0.000) 2.585 2.005 ( -2.740 2.595 0.000) 3.774 2.043 ( -6.351 2.827 0.000) 6.952 2.118 ( -3.060 1.298 0.000) 3.324 2.123 ( 0.012 0.702 0.000) 0.702 2.189 ( 0.650 -0.656 -0.000) 0.923 2.244 ( -0.024 -7.130 -0.000) 7.130 2.356 ( -0.086 2.055 0.000) 2.057 2.433 ( -1.160 3.668 0.000) 3.847 2.472 ( -2.443 -2.449 -0.000) 3.459 2.522 ( -3.052 0.411 0.000) 3.079 2.543 ( 8.412 8.200 0.000) 11.747 2.635 ( -4.127 -5.659 -0.000) 7.004 2.667 ( -4.285 0.737 0.000) 4.348 2.705 ( 5.793 -3.376 -0.000) 6.705 2.728 ( 4.836 -0.351 -0.000) 4.849 2.800 ( 1.653 -0.705 -0.000) 1.797 3.207 ( -3.074 -0.211 0.000) 3.081 3.215 ( 1.748 1.231 -0.000) 2.138 3.258 ( 2.585 -1.678 -0.000) 3.082 4.010 ( -1.706 -4.140 -0.000) 4.478 4.128 ( -3.507 5.972 0.000) 6.925 4.452 ( 0.654 -7.239 -0.000) 7.269 4.795 ( 3.576 -1.724 -0.000) 3.970 4.814 ( 4.348 1.038 -0.000) 4.470 5.095 ( -10.311 -1.191 0.000) 10.380 5.335 ( -3.515 -2.818 0.000) 4.505 5.426 ( -3.782 3.680 0.000) 5.277 6.557 ( 4.926 -3.342 -0.000) 5.953 6.875 ( 0.108 -4.441 -0.000) 4.442 7.040 ( -0.725 8.204 0.000) 8.236 7.343 ( -2.525 5.118 0.000) 5.707 7.755 ( -1.568 -3.237 -0.000) 3.597 7.781 ( -1.760 2.199 0.000) 2.816 7.895 ( -2.643 2.308 0.000) 3.509 7.895 ( 0.944 -5.098 -0.000) 5.184 9.448 ( -0.459 -0.051 0.000) 0.462 9.511 ( 0.704 -0.311 -0.000) 0.770 9.646 ( 1.928 3.928 0.000) 4.376 9.703 ( 3.576 -2.269 -0.000) 4.236 9.809 ( 1.259 -2.564 -0.000) 2.856 10.123 ( 0.035 -4.257 -0.000) 4.257 10.182 ( -2.982 1.308 0.000) 3.256 10.636 ( -6.770 2.956 0.000) 7.387 ======================= Grid point 86 (57/65) ======================= q-point: ( 0.28 -0.28 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 5.864 0.000 -0.000) 5.864 1.490 ( 0.543 0.000 -0.000) 0.543 1.507 ( -0.498 -0.000 0.000) 0.498 1.579 ( 2.999 0.000 -0.000) 2.999 1.588 ( 6.697 0.000 -0.000) 6.697 1.599 ( 8.934 0.000 -0.000) 8.934 1.750 ( -0.098 -0.000 0.000) 0.098 1.756 ( 2.097 0.000 -0.000) 2.097 1.757 ( 6.871 0.000 -0.000) 6.871 1.763 ( -7.924 -0.000 0.000) 7.924 1.793 ( -6.818 -0.000 0.000) 6.818 1.868 ( -4.027 -0.000 0.000) 4.027 1.980 ( -1.549 -0.000 0.000) 1.549 2.000 ( -6.210 -0.000 0.000) 6.210 2.060 ( -0.731 -0.000 0.000) 0.731 2.078 ( -6.369 -0.000 0.000) 6.369 2.136 ( 3.113 0.000 -0.000) 3.113 2.294 ( 1.405 0.000 -0.000) 1.405 2.340 ( -4.398 -0.000 0.000) 4.398 2.406 ( 0.274 0.000 -0.000) 0.274 2.438 ( -2.604 -0.000 0.000) 2.604 2.449 ( -0.999 -0.000 0.000) 0.999 2.513 ( 4.940 0.000 -0.000) 4.940 2.596 ( -1.242 -0.000 0.000) 1.242 2.881 ( 3.747 0.000 -0.000) 3.747 2.970 ( -7.551 -0.000 0.000) 7.551 3.066 ( -2.219 -0.000 0.000) 2.219 3.076 ( 6.463 0.000 -0.000) 6.463 3.158 ( 1.046 0.000 -0.000) 1.046 3.345 ( 2.647 0.000 -0.000) 2.647 4.035 ( 3.795 0.000 -0.000) 3.795 4.055 ( -4.202 -0.000 0.000) 4.202 4.405 ( 3.631 0.000 -0.000) 3.631 4.601 ( -6.653 -0.000 0.000) 6.653 4.985 ( 4.055 0.000 -0.000) 4.055 5.133 ( -4.011 -0.000 0.000) 4.011 5.187 ( 7.788 0.000 -0.000) 7.788 5.239 ( -7.513 -0.000 0.000) 7.513 6.801 ( 7.436 0.000 -0.000) 7.436 6.870 ( 1.533 0.000 -0.000) 1.533 7.076 ( -2.077 -0.000 0.000) 2.077 7.105 ( -7.978 -0.000 0.000) 7.978 7.723 ( -2.277 -0.000 0.000) 2.277 7.797 ( -2.367 -0.000 0.000) 2.367 7.801 ( 1.918 0.000 -0.000) 1.918 7.888 ( 2.583 0.000 -0.000) 2.583 9.439 ( 0.087 0.000 -0.000) 0.087 9.526 ( 0.254 0.000 -0.000) 0.254 9.731 ( -2.865 -0.000 0.000) 2.865 9.782 ( 1.535 0.000 -0.000) 1.535 9.887 ( 5.768 0.000 -0.000) 5.768 10.048 ( -3.380 -0.000 0.000) 3.380 10.153 ( 2.968 0.000 -0.000) 2.968 10.396 ( -5.584 -0.000 0.000) 5.584 ======================= Grid point 99 (58/65) ======================= q-point: ( 0.32 0.43 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 10.474 0.000 7.747) 13.027 1.120 ( -2.500 0.000 15.836) 16.032 1.239 ( 5.366 -0.000 -2.765) 6.036 1.286 ( 3.883 -0.000 -5.097) 6.407 1.334 ( 5.550 -0.000 -5.524) 7.831 1.440 ( 4.678 -0.000 -1.021) 4.788 1.607 ( -0.868 0.000 1.334) 1.592 1.623 ( -4.725 -0.000 -0.001) 4.725 1.828 ( 0.354 0.000 3.113) 3.133 1.844 ( -3.508 -0.000 -0.535) 3.549 1.976 ( 0.638 0.000 0.001) 0.638 1.998 ( 9.801 0.000 4.263) 10.688 2.113 ( -5.192 0.000 9.340) 10.686 2.136 ( -3.422 0.000 1.998) 3.962 2.151 ( 1.198 -0.000 -6.286) 6.399 2.187 ( -1.902 -0.000 -0.613) 1.998 2.207 ( -2.294 -0.000 0.209) 2.304 2.330 ( 3.053 0.000 6.998) 7.635 2.359 ( 1.065 0.000 1.721) 2.024 2.463 ( 5.846 -0.000 -1.450) 6.024 2.479 ( 1.098 -0.000 -2.611) 2.833 2.579 ( -0.802 0.000 0.376) 0.886 2.643 ( -2.246 -0.000 -2.394) 3.283 2.665 ( 0.331 -0.000 -0.186) 0.380 2.681 ( -0.077 -0.000 -3.268) 3.269 2.807 ( -4.425 -0.000 -1.838) 4.791 2.945 ( -4.815 -0.000 -8.209) 9.517 3.109 ( 2.902 -0.000 -1.882) 3.459 3.231 ( 1.485 0.000 1.553) 2.149 3.247 ( -0.198 -0.000 -0.246) 0.316 3.957 ( -1.134 0.000 2.802) 3.022 4.332 ( 2.901 -0.000 -3.942) 4.894 4.346 ( -5.293 -0.000 -1.161) 5.419 4.650 ( 5.913 0.000 -0.170) 5.916 4.731 ( 3.190 0.000 0.521) 3.232 5.245 ( -7.259 0.000 3.116) 7.899 5.343 ( -1.962 0.000 1.940) 2.759 5.539 ( -1.749 -0.000 -1.459) 2.278 6.450 ( 3.184 -0.000 -2.503) 4.050 6.849 ( -0.324 -0.000 -2.318) 2.341 7.159 ( -2.142 0.000 2.341) 3.173 7.434 ( -2.625 0.000 4.084) 4.854 7.706 ( 0.625 0.000 1.348) 1.486 7.769 ( 0.612 0.000 1.846) 1.944 7.878 ( -1.116 -0.000 -4.205) 4.351 8.007 ( -2.892 -0.000 -1.091) 3.091 9.473 ( -1.073 -0.000 -0.585) 1.222 9.481 ( 0.421 0.000 1.292) 1.359 9.582 ( 2.121 0.000 2.818) 3.527 9.711 ( 1.072 -0.000 -2.643) 2.852 9.737 ( 3.226 -0.000 -3.428) 4.707 10.085 ( 0.453 -0.000 -2.567) 2.607 10.256 ( -4.267 0.000 2.331) 4.862 10.741 ( -2.957 0.000 3.744) 4.771 ======================= Grid point 102 (59/65) ======================= q-point: ( 0.32 -0.32 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 9.862 10.217 0.000) 14.200 1.083 ( 8.395 -9.717 -0.000) 12.841 1.195 ( 2.025 7.824 0.000) 8.082 1.312 ( 0.682 -2.444 -0.000) 2.538 1.369 ( 2.652 2.200 -0.000) 3.445 1.423 ( 2.745 -5.162 -0.000) 5.847 1.527 ( -5.871 1.372 0.000) 6.030 1.698 ( -5.167 -1.712 0.000) 5.443 1.824 ( -0.607 0.757 0.000) 0.970 1.824 ( -0.383 3.927 0.000) 3.945 1.978 ( 1.304 2.575 0.000) 2.887 2.053 ( -0.432 0.637 0.000) 0.769 2.058 ( 2.211 -1.856 -0.000) 2.887 2.152 ( 3.770 4.101 0.000) 5.571 2.155 ( -2.458 2.126 0.000) 3.250 2.192 ( 0.103 0.392 0.000) 0.406 2.227 ( -2.566 -2.085 0.000) 3.306 2.296 ( 5.577 6.765 0.000) 8.768 2.351 ( 1.542 -0.432 -0.000) 1.601 2.515 ( 4.380 -2.208 -0.000) 4.905 2.538 ( -2.701 0.483 0.000) 2.744 2.562 ( -1.838 -3.097 -0.000) 3.601 2.570 ( -1.504 1.394 0.000) 2.051 2.691 ( -1.529 -5.752 -0.000) 5.952 2.721 ( 0.064 -2.534 -0.000) 2.534 2.745 ( -1.706 4.659 0.000) 4.962 2.783 ( -1.030 0.881 0.000) 1.355 3.163 ( 2.368 0.113 -0.000) 2.371 3.199 ( 3.168 -0.644 -0.000) 3.233 3.256 ( -1.604 -0.436 0.000) 1.662 4.045 ( -1.314 -5.034 -0.000) 5.202 4.183 ( -1.545 6.288 0.000) 6.475 4.447 ( -0.308 -5.206 -0.000) 5.215 4.730 ( 2.525 -6.758 -0.000) 7.215 4.730 ( 3.124 0.815 -0.000) 3.228 5.293 ( -7.546 -1.591 0.000) 7.712 5.400 ( -2.548 -3.257 -0.000) 4.135 5.488 ( -2.164 3.202 0.000) 3.865 6.472 ( 2.997 -4.111 -0.000) 5.087 6.879 ( -0.291 -4.583 -0.000) 4.592 7.054 ( -0.553 9.713 0.000) 9.729 7.379 ( -1.037 7.341 0.000) 7.414 7.793 ( -1.847 -5.688 -0.000) 5.980 7.808 ( -0.875 2.097 0.000) 2.272 7.874 ( 1.068 -5.657 -0.000) 5.757 7.951 ( -2.479 3.890 0.000) 4.613 9.464 ( -0.959 0.313 0.000) 1.009 9.499 ( 0.418 -0.298 -0.000) 0.513 9.605 ( 1.801 3.970 0.000) 4.359 9.642 ( 2.170 -2.709 -0.000) 3.471 9.775 ( 1.696 -3.366 -0.000) 3.769 10.126 ( -0.195 -5.509 -0.000) 5.512 10.237 ( -2.123 3.557 0.000) 4.142 10.760 ( -4.636 1.497 0.000) 4.871 ======================= Grid point 103 (60/65) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 3.778 0.000 -0.000) 3.778 1.382 ( 11.378 0.000 -0.000) 11.378 1.423 ( 3.614 0.000 -0.000) 3.614 1.467 ( 2.505 0.000 -0.000) 2.505 1.508 ( 3.721 0.000 -0.000) 3.721 1.564 ( -0.381 -0.000 0.000) 0.381 1.591 ( 8.879 0.000 -0.000) 8.879 1.628 ( 4.619 0.000 -0.000) 4.619 1.852 ( 1.359 0.000 -0.000) 1.359 1.891 ( 0.557 0.000 -0.000) 0.557 1.900 ( -8.568 -0.000 0.000) 8.568 1.948 ( -4.017 -0.000 0.000) 4.017 1.988 ( -3.817 -0.000 0.000) 3.817 2.012 ( 3.201 0.000 -0.000) 3.201 2.064 ( -2.908 -0.000 0.000) 2.908 2.135 ( -2.617 -0.000 0.000) 2.617 2.256 ( -7.692 -0.000 0.000) 7.692 2.348 ( -4.609 -0.000 0.000) 4.609 2.350 ( 6.690 0.000 -0.000) 6.690 2.422 ( -4.736 -0.000 0.000) 4.736 2.462 ( -3.272 -0.000 0.000) 3.272 2.479 ( -1.073 -0.000 0.000) 1.073 2.558 ( -5.867 -0.000 0.000) 5.867 2.621 ( -0.748 -0.000 0.000) 0.748 2.822 ( 1.844 0.000 -0.000) 1.844 2.904 ( 9.852 0.000 -0.000) 9.852 2.932 ( 7.810 0.000 -0.000) 7.810 3.130 ( -3.630 -0.000 0.000) 3.630 3.226 ( -4.558 -0.000 0.000) 4.558 3.267 ( 4.428 0.000 -0.000) 4.428 3.974 ( 1.876 0.000 -0.000) 1.876 4.139 ( -4.065 -0.000 0.000) 4.065 4.354 ( 1.495 0.000 -0.000) 1.495 4.778 ( -9.096 -0.000 0.000) 9.096 4.890 ( 5.127 0.000 -0.000) 5.127 5.035 ( 5.897 0.000 -0.000) 5.897 5.220 ( -4.237 -0.000 0.000) 4.237 5.375 ( -5.506 -0.000 0.000) 5.506 6.651 ( 6.896 0.000 -0.000) 6.896 6.839 ( 1.231 0.000 -0.000) 1.231 7.115 ( -1.721 -0.000 0.000) 1.721 7.263 ( -7.091 -0.000 0.000) 7.091 7.767 ( 1.464 0.000 -0.000) 1.464 7.768 ( -2.019 -0.000 0.000) 2.019 7.842 ( 1.866 0.000 -0.000) 1.866 7.852 ( -2.930 -0.000 0.000) 2.930 9.439 ( -0.190 -0.000 0.000) 0.190 9.519 ( 0.439 0.000 -0.000) 0.439 9.749 ( 1.672 0.000 -0.000) 1.672 9.769 ( -0.715 -0.000 0.000) 0.715 9.772 ( 5.169 0.000 -0.000) 5.169 10.102 ( 1.940 0.000 -0.000) 1.940 10.119 ( -3.481 -0.000 0.000) 3.481 10.528 ( -6.948 -0.000 0.000) 6.948 ======================= Grid point 117 (61/65) ======================= q-point: ( 0.38 0.37 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -0.000 0.000 9.433) 9.433 1.149 ( -0.000 0.000 5.967) 5.967 1.190 ( -0.000 0.000 3.472) 3.472 1.256 ( 0.000 -0.000 -7.365) 7.365 1.260 ( 0.000 -0.000 -4.840) 4.840 1.385 ( -0.000 0.000 0.330) 0.330 1.618 ( -0.000 0.000 2.577) 2.577 1.756 ( -0.000 0.000 12.843) 12.843 1.766 ( 0.000 -0.000 -0.087) 0.087 1.853 ( -0.000 0.000 3.034) 3.034 1.905 ( 0.000 -0.000 -5.523) 5.523 1.953 ( -0.000 0.000 2.592) 2.592 2.128 ( 0.000 -0.000 -4.848) 4.848 2.167 ( -0.000 0.000 2.516) 2.516 2.220 ( -0.000 0.000 7.678) 7.678 2.227 ( -0.000 0.000 0.311) 0.311 2.239 ( -0.000 0.000 2.509) 2.509 2.241 ( 0.000 -0.000 -1.466) 1.466 2.342 ( 0.000 -0.000 -1.064) 1.064 2.370 ( -0.000 0.000 0.369) 0.369 2.467 ( -0.000 0.000 3.147) 3.147 2.597 ( 0.000 -0.000 -2.116) 2.116 2.648 ( 0.000 -0.000 -1.359) 1.359 2.680 ( 0.000 -0.000 -3.606) 3.606 2.695 ( -0.000 0.000 0.392) 0.392 2.860 ( 0.000 -0.000 -2.298) 2.298 3.027 ( 0.000 -0.000 -13.983) 13.983 3.061 ( 0.000 -0.000 -0.757) 0.757 3.196 ( -0.000 0.000 1.301) 1.301 3.257 ( 0.000 -0.000 -0.160) 0.160 3.972 ( -0.000 0.000 2.929) 2.929 4.289 ( 0.000 -0.000 -1.936) 1.936 4.425 ( 0.000 -0.000 -1.415) 1.415 4.565 ( 0.000 -0.000 -0.065) 0.065 4.697 ( -0.000 0.000 0.733) 0.733 5.325 ( -0.000 0.000 3.391) 3.391 5.363 ( -0.000 0.000 2.136) 2.136 5.558 ( 0.000 -0.000 -1.355) 1.355 6.416 ( 0.000 -0.000 -2.596) 2.596 6.854 ( 0.000 -0.000 -2.344) 2.344 7.186 ( -0.000 0.000 0.984) 0.984 7.462 ( -0.000 0.000 4.357) 4.357 7.699 ( -0.000 0.000 1.238) 1.238 7.762 ( -0.000 0.000 1.788) 1.788 7.891 ( 0.000 -0.000 -4.538) 4.538 8.042 ( 0.000 -0.000 -0.754) 0.754 9.477 ( -0.000 0.000 1.259) 1.259 9.489 ( 0.000 -0.000 -0.404) 0.404 9.558 ( -0.000 0.000 2.636) 2.636 9.693 ( 0.000 -0.000 -3.006) 3.006 9.699 ( 0.000 -0.000 -2.678) 2.678 10.081 ( 0.000 -0.000 -2.493) 2.493 10.309 ( -0.000 0.000 1.098) 1.098 10.769 ( -0.000 0.000 4.762) 4.762 ======================= Grid point 120 (62/65) ======================= q-point: ( 0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -0.000 16.843 0.000) 16.843 0.993 ( 0.000 -15.385 -0.000) 15.385 1.172 ( -0.000 5.512 0.000) 5.512 1.298 ( 0.000 -3.111 -0.000) 3.111 1.337 ( -0.000 1.402 0.000) 1.402 1.397 ( 0.000 -5.115 -0.000) 5.115 1.619 ( -0.000 0.961 0.000) 0.961 1.761 ( -0.000 3.787 0.000) 3.787 1.834 ( -0.000 1.031 0.000) 1.031 1.894 ( 0.000 -0.662 -0.000) 0.662 1.898 ( -0.000 3.030 0.000) 3.030 1.980 ( -0.000 4.385 0.000) 4.385 2.034 ( 0.000 -4.735 -0.000) 4.735 2.152 ( -0.000 6.886 0.000) 6.886 2.179 ( -0.000 1.552 0.000) 1.552 2.198 ( -0.000 5.159 0.000) 5.159 2.219 ( -0.000 2.836 0.000) 2.836 2.258 ( 0.000 -1.376 -0.000) 1.376 2.342 ( 0.000 -4.947 -0.000) 4.947 2.462 ( 0.000 -0.591 -0.000) 0.591 2.581 ( -0.000 1.016 0.000) 1.016 2.585 ( -0.000 1.625 0.000) 1.625 2.586 ( 0.000 -6.705 -0.000) 6.705 2.707 ( 0.000 -5.377 -0.000) 5.377 2.724 ( 0.000 -1.656 -0.000) 1.656 2.750 ( -0.000 6.909 0.000) 6.909 2.810 ( -0.000 1.406 0.000) 1.406 3.138 ( -0.000 5.942 0.000) 5.942 3.154 ( 0.000 -6.964 -0.000) 6.964 3.273 ( 0.000 -0.604 -0.000) 0.604 4.059 ( 0.000 -4.951 -0.000) 4.951 4.196 ( -0.000 5.804 0.000) 5.804 4.455 ( 0.000 -2.887 -0.000) 2.887 4.697 ( -0.000 0.896 0.000) 0.896 4.700 ( 0.000 -10.096 -0.000) 10.096 5.373 ( 0.000 -1.977 -0.000) 1.977 5.431 ( 0.000 -3.611 -0.000) 3.611 5.511 ( -0.000 2.949 0.000) 2.949 6.440 ( 0.000 -4.331 -0.000) 4.331 6.882 ( 0.000 -4.591 -0.000) 4.591 7.060 ( -0.000 10.374 0.000) 10.374 7.389 ( -0.000 7.948 0.000) 7.948 7.817 ( -0.000 2.134 0.000) 2.134 7.819 ( 0.000 -6.812 -0.000) 6.812 7.857 ( 0.000 -5.550 -0.000) 5.550 7.980 ( -0.000 4.606 0.000) 4.606 9.478 ( -0.000 0.631 0.000) 0.631 9.495 ( 0.000 -0.336 -0.000) 0.336 9.583 ( -0.000 3.777 0.000) 3.777 9.618 ( 0.000 -2.808 -0.000) 2.808 9.754 ( 0.000 -3.824 -0.000) 3.824 10.128 ( 0.000 -5.998 -0.000) 5.998 10.260 ( -0.000 4.972 0.000) 4.972 10.811 ( -0.000 0.330 0.000) 0.330 ======================= Grid point 121 (63/65) ======================= q-point: ( 0.39 0.61 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 12.247 0.000 -0.000) 12.247 1.284 ( 0.787 0.000 -0.000) 0.787 1.368 ( 6.156 0.000 -0.000) 6.156 1.400 ( 8.832 0.000 -0.000) 8.832 1.406 ( 6.606 0.000 -0.000) 6.606 1.430 ( -4.126 -0.000 0.000) 4.126 1.529 ( 3.651 0.000 -0.000) 3.651 1.590 ( -0.517 -0.000 0.000) 0.517 1.829 ( -0.891 -0.000 0.000) 0.891 1.836 ( 1.894 0.000 -0.000) 1.894 1.977 ( 0.205 0.000 -0.000) 0.205 2.045 ( -5.232 -0.000 0.000) 5.232 2.076 ( -7.864 -0.000 0.000) 7.864 2.090 ( -3.879 -0.000 0.000) 3.879 2.139 ( -2.996 -0.000 0.000) 2.996 2.168 ( -0.362 -0.000 0.000) 0.362 2.180 ( 8.381 0.000 -0.000) 8.381 2.384 ( -4.385 -0.000 0.000) 4.385 2.413 ( -0.523 -0.000 0.000) 0.523 2.492 ( -0.577 -0.000 0.000) 0.577 2.538 ( -5.036 -0.000 0.000) 5.036 2.541 ( -3.431 -0.000 0.000) 3.431 2.613 ( 1.889 0.000 -0.000) 1.889 2.679 ( -5.866 -0.000 0.000) 5.866 2.692 ( 9.339 0.000 -0.000) 9.339 2.749 ( 8.420 0.000 -0.000) 8.420 2.803 ( -0.100 -0.000 0.000) 0.100 3.176 ( 4.239 0.000 -0.000) 4.239 3.201 ( -2.918 -0.000 0.000) 2.918 3.277 ( -0.228 -0.000 0.000) 0.228 3.961 ( -0.523 -0.000 0.000) 0.523 4.229 ( -4.747 -0.000 0.000) 4.747 4.330 ( 1.184 0.000 -0.000) 1.184 4.773 ( 6.029 0.000 -0.000) 6.029 4.825 ( 4.381 0.000 -0.000) 4.381 5.081 ( -9.723 -0.000 0.000) 9.723 5.302 ( -3.559 -0.000 0.000) 3.559 5.468 ( -3.563 -0.000 0.000) 3.563 6.520 ( 5.595 0.000 -0.000) 5.595 6.824 ( 0.195 0.000 -0.000) 0.195 7.149 ( -1.616 -0.000 0.000) 1.616 7.392 ( -5.253 -0.000 0.000) 5.253 7.739 ( 1.175 0.000 -0.000) 1.175 7.805 ( -1.570 -0.000 0.000) 1.570 7.810 ( 1.251 0.000 -0.000) 1.251 7.921 ( -3.676 -0.000 0.000) 3.676 9.448 ( -0.630 -0.000 0.000) 0.630 9.507 ( 0.645 0.000 -0.000) 0.645 9.677 ( 3.964 0.000 -0.000) 3.964 9.713 ( 1.686 0.000 -0.000) 1.686 9.758 ( 1.717 0.000 -0.000) 1.717 10.072 ( 0.960 0.000 -0.000) 0.960 10.196 ( -3.984 -0.000 0.000) 3.984 10.670 ( -6.391 -0.000 0.000) 6.391 ======================= Grid point 140 (64/65) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 9.267 0.000 -0.000) 9.267 1.196 ( 6.727 0.000 -0.000) 6.727 1.251 ( 4.428 0.000 -0.000) 4.428 1.257 ( 6.486 0.000 -0.000) 6.486 1.316 ( -0.001 -0.000 0.000) 0.001 1.424 ( 3.817 0.000 -0.000) 3.817 1.599 ( -9.629 -0.000 0.000) 9.629 1.623 ( -2.092 -0.000 0.000) 2.092 1.832 ( -0.866 -0.000 0.000) 0.866 1.869 ( -1.905 -0.000 0.000) 1.905 1.980 ( -0.087 -0.000 0.000) 0.087 2.028 ( 5.525 0.000 -0.000) 5.525 2.058 ( 6.269 0.000 -0.000) 6.269 2.156 ( -5.154 -0.000 0.000) 5.154 2.178 ( -0.939 -0.000 0.000) 0.939 2.205 ( -2.594 -0.000 0.000) 2.594 2.213 ( -4.738 -0.000 0.000) 4.738 2.379 ( 2.596 0.000 -0.000) 2.596 2.432 ( 0.350 0.000 -0.000) 0.350 2.450 ( 5.272 0.000 -0.000) 5.272 2.520 ( 3.135 0.000 -0.000) 3.135 2.591 ( -1.320 -0.000 0.000) 1.320 2.597 ( 1.930 0.000 -0.000) 1.930 2.611 ( -2.147 -0.000 0.000) 2.147 2.669 ( -1.261 -0.000 0.000) 1.261 2.790 ( -4.203 -0.000 0.000) 4.203 2.828 ( -2.005 -0.000 0.000) 2.005 3.095 ( 3.395 0.000 -0.000) 3.395 3.244 ( -1.175 -0.000 0.000) 1.175 3.246 ( 2.570 0.000 -0.000) 2.570 3.984 ( -1.323 -0.000 0.000) 1.323 4.296 ( 1.933 0.000 -0.000) 1.933 4.335 ( -5.246 -0.000 0.000) 5.246 4.647 ( 5.879 0.000 -0.000) 5.879 4.738 ( 3.135 0.000 -0.000) 3.135 5.275 ( -7.499 -0.000 0.000) 7.499 5.362 ( -2.037 -0.000 0.000) 2.037 5.524 ( -1.886 -0.000 0.000) 1.886 6.426 ( 3.273 0.000 -0.000) 3.273 6.827 ( -0.302 -0.000 0.000) 0.302 7.181 ( -1.283 -0.000 0.000) 1.283 7.478 ( -2.951 -0.000 0.000) 2.951 7.719 ( 0.728 0.000 -0.000) 0.728 7.789 ( 0.827 0.000 -0.000) 0.827 7.831 ( -0.899 -0.000 0.000) 0.899 7.996 ( -3.244 -0.000 0.000) 3.244 9.467 ( -1.213 -0.000 0.000) 1.213 9.495 ( 0.434 0.000 -0.000) 0.434 9.611 ( 2.324 0.000 -0.000) 2.324 9.683 ( 1.085 0.000 -0.000) 1.085 9.705 ( 2.994 0.000 -0.000) 2.994 10.059 ( 0.372 0.000 -0.000) 0.372 10.278 ( -3.527 -0.000 0.000) 3.527 10.777 ( -3.607 -0.000 0.000) 3.607 ======================= Grid point 158 (65/65) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -0.000 0.000 0.000) 0.000 1.116 ( -0.000 0.000 0.000) 0.000 1.183 ( -0.000 0.000 0.000) 0.000 1.203 ( -0.000 0.000 0.000) 0.000 1.319 ( 0.000 -0.000 -0.000) 0.000 1.380 ( -0.000 0.000 0.000) 0.000 1.650 ( -0.000 0.000 0.000) 0.000 1.766 ( -0.000 0.000 0.000) 0.000 1.845 ( -0.000 0.000 0.000) 0.000 1.863 ( -0.000 0.000 0.000) 0.000 1.954 ( 0.000 -0.000 -0.000) 0.000 1.968 ( -0.000 0.000 0.000) 0.000 1.979 ( -0.000 0.000 0.000) 0.000 2.186 ( -0.000 0.000 0.000) 0.000 2.230 ( -0.000 0.000 0.000) 0.000 2.234 ( -0.000 0.000 0.000) 0.000 2.264 ( -0.000 0.000 0.000) 0.000 2.338 ( -0.000 0.000 0.000) 0.000 2.374 ( -0.000 0.000 0.000) 0.000 2.407 ( 0.000 -0.000 -0.000) 0.000 2.512 ( 0.000 -0.000 -0.000) 0.000 2.572 ( -0.000 0.000 0.000) 0.000 2.603 ( -0.000 0.000 0.000) 0.000 2.633 ( -0.000 0.000 0.000) 0.000 2.701 ( -0.000 0.000 0.000) 0.000 2.836 ( -0.000 0.000 0.000) 0.000 2.857 ( -0.000 0.000 0.000) 0.000 3.054 ( -0.000 0.000 0.000) 0.000 3.210 ( -0.000 0.000 0.000) 0.000 3.255 ( -0.000 0.000 0.000) 0.000 4.000 ( -0.000 0.000 0.000) 0.000 4.271 ( -0.000 0.000 0.000) 0.000 4.412 ( -0.000 0.000 0.000) 0.000 4.564 ( -0.000 0.000 0.000) 0.000 4.705 ( -0.000 0.000 0.000) 0.000 5.357 ( -0.000 0.000 0.000) 0.000 5.383 ( -0.000 0.000 0.000) 0.000 5.545 ( -0.000 0.000 0.000) 0.000 6.391 ( -0.000 0.000 0.000) 0.000 6.831 ( -0.000 0.000 0.000) 0.000 7.195 ( -0.000 0.000 0.000) 0.000 7.510 ( -0.000 0.000 0.000) 0.000 7.711 ( -0.000 0.000 0.000) 0.000 7.779 ( -0.000 0.000 0.000) 0.000 7.841 ( -0.000 0.000 0.000) 0.000 8.034 ( -0.000 0.000 0.000) 0.000 9.485 ( -0.000 0.000 0.000) 0.000 9.491 ( -0.000 0.000 0.000) 0.000 9.585 ( -0.000 0.000 0.000) 0.000 9.665 ( -0.000 0.000 0.000) 0.000 9.671 ( -0.000 0.000 0.000) 0.000 10.055 ( -0.000 0.000 0.000) 0.000 10.319 ( -0.000 0.000 0.000) 0.000 10.814 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 88.934 53.800 69.031 0.000 -0.000 -0.000 3/15552 20.0 15.583 10.514 12.039 0.000 -0.000 -0.000 3/15552 30.0 7.109 4.886 5.250 0.000 -0.000 -0.000 3/15552 40.0 4.446 3.076 3.214 0.000 -0.000 -0.000 3/15552 50.0 3.204 2.225 2.291 0.000 -0.000 -0.000 3/15552 60.0 2.499 1.741 1.776 0.000 -0.000 -0.000 3/15552 70.0 2.049 1.432 1.453 0.000 -0.000 -0.000 3/15552 80.0 1.739 1.218 1.232 0.000 -0.000 -0.000 3/15552 90.0 1.513 1.063 1.072 0.000 -0.000 -0.000 3/15552 100.0 1.341 0.944 0.952 0.000 -0.000 -0.000 3/15552 110.0 1.206 0.851 0.858 0.000 -0.000 -0.000 3/15552 120.0 1.096 0.775 0.782 0.000 -0.000 -0.000 3/15552 130.0 1.006 0.713 0.720 0.000 -0.000 -0.000 3/15552 140.0 0.930 0.660 0.668 0.000 -0.000 -0.000 3/15552 150.0 0.865 0.615 0.623 0.000 -0.000 -0.000 3/15552 160.0 0.809 0.576 0.584 0.000 -0.000 -0.000 3/15552 170.0 0.760 0.542 0.550 0.000 -0.000 -0.000 3/15552 180.0 0.717 0.512 0.521 0.000 -0.000 -0.000 3/15552 190.0 0.679 0.485 0.494 0.000 -0.000 -0.000 3/15552 200.0 0.645 0.461 0.470 0.000 -0.000 -0.000 3/15552 210.0 0.614 0.439 0.448 0.000 -0.000 -0.000 3/15552 220.0 0.586 0.419 0.429 0.000 -0.000 -0.000 3/15552 230.0 0.560 0.401 0.411 0.000 -0.000 -0.000 3/15552 240.0 0.537 0.385 0.394 0.000 -0.000 -0.000 3/15552 250.0 0.515 0.370 0.379 0.000 -0.000 -0.000 3/15552 260.0 0.495 0.356 0.365 0.000 -0.000 -0.000 3/15552 270.0 0.477 0.343 0.352 0.000 -0.000 -0.000 3/15552 280.0 0.460 0.331 0.340 0.000 -0.000 -0.000 3/15552 290.0 0.444 0.319 0.328 0.000 -0.000 -0.000 3/15552 300.0 0.430 0.309 0.318 0.000 -0.000 -0.000 3/15552 310.0 0.416 0.299 0.308 0.000 -0.000 -0.000 3/15552 320.0 0.403 0.290 0.299 0.000 -0.000 -0.000 3/15552 330.0 0.391 0.281 0.290 0.000 -0.000 -0.000 3/15552 340.0 0.379 0.273 0.282 0.000 -0.000 -0.000 3/15552 350.0 0.369 0.265 0.274 0.000 -0.000 -0.000 3/15552 360.0 0.358 0.258 0.266 0.000 -0.000 -0.000 3/15552 370.0 0.349 0.251 0.259 0.000 -0.000 -0.000 3/15552 380.0 0.340 0.245 0.253 0.000 -0.000 -0.000 3/15552 390.0 0.331 0.239 0.246 0.000 -0.000 -0.000 3/15552 400.0 0.323 0.233 0.240 0.000 -0.000 -0.000 3/15552 410.0 0.315 0.227 0.235 0.000 -0.000 -0.000 3/15552 420.0 0.307 0.222 0.229 0.000 -0.000 -0.000 3/15552 430.0 0.300 0.217 0.224 0.000 -0.000 -0.000 3/15552 440.0 0.294 0.212 0.219 0.000 -0.000 -0.000 3/15552 450.0 0.287 0.207 0.214 0.000 -0.000 -0.000 3/15552 460.0 0.281 0.203 0.210 0.000 -0.000 -0.000 3/15552 470.0 0.275 0.198 0.205 0.000 -0.000 -0.000 3/15552 480.0 0.269 0.194 0.201 0.000 -0.000 -0.000 3/15552 490.0 0.264 0.190 0.197 0.000 -0.000 -0.000 3/15552 500.0 0.258 0.187 0.193 0.000 -0.000 -0.000 3/15552 510.0 0.253 0.183 0.190 0.000 -0.000 -0.000 3/15552 520.0 0.249 0.180 0.186 0.000 -0.000 -0.000 3/15552 530.0 0.244 0.176 0.183 0.000 -0.000 -0.000 3/15552 540.0 0.239 0.173 0.179 0.000 -0.000 -0.000 3/15552 550.0 0.235 0.170 0.176 0.000 -0.000 -0.000 3/15552 560.0 0.231 0.167 0.173 0.000 -0.000 -0.000 3/15552 570.0 0.227 0.164 0.170 0.000 -0.000 -0.000 3/15552 580.0 0.223 0.161 0.167 0.000 -0.000 -0.000 3/15552 590.0 0.219 0.158 0.164 0.000 -0.000 -0.000 3/15552 600.0 0.216 0.156 0.162 0.000 -0.000 -0.000 3/15552 610.0 0.212 0.153 0.159 0.000 -0.000 -0.000 3/15552 620.0 0.209 0.151 0.157 0.000 -0.000 -0.000 3/15552 630.0 0.205 0.148 0.154 0.000 -0.000 -0.000 3/15552 640.0 0.202 0.146 0.152 0.000 -0.000 -0.000 3/15552 650.0 0.199 0.144 0.149 0.000 -0.000 -0.000 3/15552 660.0 0.196 0.142 0.147 0.000 -0.000 -0.000 3/15552 670.0 0.193 0.140 0.145 0.000 -0.000 -0.000 3/15552 680.0 0.190 0.138 0.143 0.000 -0.000 -0.000 3/15552 690.0 0.188 0.136 0.141 0.000 -0.000 -0.000 3/15552 700.0 0.185 0.134 0.139 0.000 -0.000 -0.000 3/15552 710.0 0.182 0.132 0.137 0.000 -0.000 -0.000 3/15552 720.0 0.180 0.130 0.135 0.000 -0.000 -0.000 3/15552 730.0 0.177 0.128 0.133 0.000 -0.000 -0.000 3/15552 740.0 0.175 0.127 0.132 0.000 -0.000 -0.000 3/15552 750.0 0.173 0.125 0.130 0.000 -0.000 -0.000 3/15552 760.0 0.170 0.123 0.128 0.000 -0.000 -0.000 3/15552 770.0 0.168 0.122 0.126 0.000 -0.000 -0.000 3/15552 780.0 0.166 0.120 0.125 0.000 -0.000 -0.000 3/15552 790.0 0.164 0.119 0.123 0.000 -0.000 -0.000 3/15552 800.0 0.162 0.117 0.122 0.000 -0.000 -0.000 3/15552 810.0 0.160 0.116 0.120 0.000 -0.000 -0.000 3/15552 820.0 0.158 0.114 0.119 0.000 -0.000 -0.000 3/15552 830.0 0.156 0.113 0.117 0.000 -0.000 -0.000 3/15552 840.0 0.154 0.112 0.116 0.000 -0.000 -0.000 3/15552 850.0 0.152 0.110 0.115 0.000 -0.000 -0.000 3/15552 860.0 0.151 0.109 0.113 0.000 -0.000 -0.000 3/15552 870.0 0.149 0.108 0.112 0.000 -0.000 -0.000 3/15552 880.0 0.147 0.107 0.111 0.000 -0.000 -0.000 3/15552 890.0 0.146 0.105 0.110 0.000 -0.000 -0.000 3/15552 900.0 0.144 0.104 0.108 0.000 -0.000 -0.000 3/15552 910.0 0.142 0.103 0.107 0.000 -0.000 -0.000 3/15552 920.0 0.141 0.102 0.106 0.000 -0.000 -0.000 3/15552 930.0 0.139 0.101 0.105 0.000 -0.000 -0.000 3/15552 940.0 0.138 0.100 0.104 0.000 -0.000 -0.000 3/15552 950.0 0.136 0.099 0.103 0.000 -0.000 -0.000 3/15552 960.0 0.135 0.098 0.102 0.000 -0.000 -0.000 3/15552 970.0 0.134 0.097 0.101 0.000 -0.000 -0.000 3/15552 980.0 0.132 0.096 0.100 0.000 -0.000 -0.000 3/15552 990.0 0.131 0.095 0.099 0.000 -0.000 -0.000 3/15552 1000.0 0.130 0.094 0.098 0.000 -0.000 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m1472.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:03:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|