----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:09:04]------------------------- 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 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.835382115000000 2.835382115000000 5.742089920000000 b 2.835382115000000 -2.835382115000000 5.742089920000000 c 2.835382115000000 2.835382115000000 -5.742089920000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *2 Se 0.39984617051665 0.92211708473143 0.05611324691942 78.960 3 Se 0.86600383781201 0.34373292359722 0.94388675308058 78.960 4 Se 0.07788291526856 0.13399616218799 0.47772908578521 78.960 5 Se 0.65626707640278 0.60015382948335 0.52227091421479 78.960 *6 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 *7 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.670764230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.670764230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.484179839999999 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 *3 Se 0.78919208056711 0.26692116635232 0.13292500416433 78.960 > 2 4 Se 0.21080791943289 0.73307883364768 0.13292500416433 78.960 > 3 5 Se 0.76692116635232 0.71080791943289 0.36707499583567 78.960 > 4 6 Se 0.23307883364768 0.28919208056711 0.36707499583567 78.960 > 5 7 Se 0.28919208056711 0.76692116635232 0.63292500416433 78.960 > 2 8 Se 0.71080791943289 0.23307883364768 0.63292500416433 78.960 > 3 9 Se 0.26692116635232 0.21080791943289 0.86707499583567 78.960 > 4 10 Se 0.73307883364768 0.78919208056711 0.86707499583567 78.960 > 5 *11 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 6 *12 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 7 13 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 6 14 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.012292689999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.012292689999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.484179839999999 Atomic positions (fractional): *1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 1 4 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 1 5 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 1 6 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 1 7 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 1 8 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 1 9 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 1 10 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 1 11 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 1 12 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 1 13 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 1 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 15 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 1 16 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 1 17 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 1 18 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 1 *19 Se 0.26306402685570 0.08897372211744 0.13292500416433 78.960 > 2 20 Se 0.59639736018904 0.08897372211744 0.13292500416433 78.960 > 2 21 Se 0.92973069352237 0.08897372211744 0.13292500416433 78.960 > 2 22 Se 0.26306402685570 0.42230705545077 0.13292500416433 78.960 > 2 23 Se 0.59639736018904 0.42230705545077 0.13292500416433 78.960 > 2 24 Se 0.92973069352237 0.42230705545077 0.13292500416433 78.960 > 2 25 Se 0.26306402685570 0.75564038878411 0.13292500416433 78.960 > 2 26 Se 0.59639736018904 0.75564038878411 0.13292500416433 78.960 > 2 27 Se 0.92973069352237 0.75564038878411 0.13292500416433 78.960 > 2 28 Se 0.07026930647763 0.24435961121589 0.13292500416433 78.960 > 3 29 Se 0.40360263981096 0.24435961121589 0.13292500416433 78.960 > 3 30 Se 0.73693597314430 0.24435961121589 0.13292500416433 78.960 > 3 31 Se 0.07026930647763 0.57769294454923 0.13292500416433 78.960 > 3 32 Se 0.40360263981096 0.57769294454923 0.13292500416433 78.960 > 3 33 Se 0.73693597314430 0.57769294454923 0.13292500416433 78.960 > 3 34 Se 0.07026930647763 0.91102627788256 0.13292500416433 78.960 > 3 35 Se 0.40360263981096 0.91102627788256 0.13292500416433 78.960 > 3 36 Se 0.73693597314430 0.91102627788256 0.13292500416433 78.960 > 3 37 Se 0.25564038878411 0.23693597314430 0.36707499583567 78.960 > 4 38 Se 0.58897372211744 0.23693597314430 0.36707499583567 78.960 > 4 39 Se 0.92230705545077 0.23693597314430 0.36707499583567 78.960 > 4 40 Se 0.25564038878411 0.57026930647763 0.36707499583567 78.960 > 4 41 Se 0.58897372211744 0.57026930647763 0.36707499583567 78.960 > 4 42 Se 0.92230705545077 0.57026930647763 0.36707499583567 78.960 > 4 43 Se 0.25564038878411 0.90360263981096 0.36707499583567 78.960 > 4 44 Se 0.58897372211744 0.90360263981096 0.36707499583567 78.960 > 4 45 Se 0.92230705545077 0.90360263981096 0.36707499583567 78.960 > 4 46 Se 0.07769294454923 0.09639736018904 0.36707499583567 78.960 > 5 47 Se 0.41102627788256 0.09639736018904 0.36707499583567 78.960 > 5 48 Se 0.74435961121589 0.09639736018904 0.36707499583567 78.960 > 5 49 Se 0.07769294454923 0.42973069352237 0.36707499583567 78.960 > 5 50 Se 0.41102627788256 0.42973069352237 0.36707499583567 78.960 > 5 51 Se 0.74435961121589 0.42973069352237 0.36707499583567 78.960 > 5 52 Se 0.07769294454923 0.76306402685570 0.36707499583567 78.960 > 5 53 Se 0.41102627788256 0.76306402685570 0.36707499583567 78.960 > 5 54 Se 0.74435961121589 0.76306402685570 0.36707499583567 78.960 > 5 55 Se 0.09639736018904 0.25564038878411 0.63292500416433 78.960 > 2 56 Se 0.42973069352237 0.25564038878411 0.63292500416433 78.960 > 2 57 Se 0.76306402685570 0.25564038878411 0.63292500416433 78.960 > 2 58 Se 0.09639736018904 0.58897372211744 0.63292500416433 78.960 > 2 59 Se 0.42973069352237 0.58897372211744 0.63292500416433 78.960 > 2 60 Se 0.76306402685570 0.58897372211744 0.63292500416433 78.960 > 2 61 Se 0.09639736018904 0.92230705545077 0.63292500416433 78.960 > 2 62 Se 0.42973069352237 0.92230705545077 0.63292500416433 78.960 > 2 63 Se 0.76306402685570 0.92230705545077 0.63292500416433 78.960 > 2 64 Se 0.23693597314430 0.07769294454923 0.63292500416433 78.960 > 3 65 Se 0.57026930647763 0.07769294454923 0.63292500416433 78.960 > 3 66 Se 0.90360263981096 0.07769294454923 0.63292500416433 78.960 > 3 67 Se 0.23693597314430 0.41102627788256 0.63292500416433 78.960 > 3 68 Se 0.57026930647763 0.41102627788256 0.63292500416433 78.960 > 3 69 Se 0.90360263981096 0.41102627788256 0.63292500416433 78.960 > 3 70 Se 0.23693597314430 0.74435961121589 0.63292500416433 78.960 > 3 71 Se 0.57026930647763 0.74435961121589 0.63292500416433 78.960 > 3 72 Se 0.90360263981096 0.74435961121589 0.63292500416433 78.960 > 3 73 Se 0.08897372211744 0.07026930647763 0.86707499583567 78.960 > 4 74 Se 0.42230705545077 0.07026930647763 0.86707499583567 78.960 > 4 75 Se 0.75564038878411 0.07026930647763 0.86707499583567 78.960 > 4 76 Se 0.08897372211744 0.40360263981096 0.86707499583567 78.960 > 4 77 Se 0.42230705545077 0.40360263981096 0.86707499583567 78.960 > 4 78 Se 0.75564038878411 0.40360263981096 0.86707499583567 78.960 > 4 79 Se 0.08897372211744 0.73693597314430 0.86707499583567 78.960 > 4 80 Se 0.42230705545077 0.73693597314430 0.86707499583567 78.960 > 4 81 Se 0.75564038878411 0.73693597314430 0.86707499583567 78.960 > 4 82 Se 0.24435961121589 0.26306402685570 0.86707499583567 78.960 > 5 83 Se 0.57769294454923 0.26306402685570 0.86707499583567 78.960 > 5 84 Se 0.91102627788256 0.26306402685570 0.86707499583567 78.960 > 5 85 Se 0.24435961121589 0.59639736018904 0.86707499583567 78.960 > 5 86 Se 0.57769294454923 0.59639736018904 0.86707499583567 78.960 > 5 87 Se 0.91102627788256 0.59639736018904 0.86707499583567 78.960 > 5 88 Se 0.24435961121589 0.92973069352237 0.86707499583567 78.960 > 5 89 Se 0.57769294454923 0.92973069352237 0.86707499583567 78.960 > 5 90 Se 0.91102627788256 0.92973069352237 0.86707499583567 78.960 > 5 *91 In 0.16666666666667 0.16666666666667 0.00000000000000 114.818 > 6 92 In 0.50000000000000 0.16666666666667 0.00000000000000 114.818 > 6 93 In 0.83333333333333 0.16666666666667 0.00000000000000 114.818 > 6 94 In 0.16666666666667 0.50000000000000 0.00000000000000 114.818 > 6 95 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 6 96 In 0.83333333333333 0.50000000000000 0.00000000000000 114.818 > 6 97 In 0.16666666666667 0.83333333333333 0.00000000000000 114.818 > 6 98 In 0.50000000000000 0.83333333333333 0.00000000000000 114.818 > 6 99 In 0.83333333333333 0.83333333333333 0.00000000000000 114.818 > 6 *100 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 7 101 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 7 102 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 7 103 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 7 104 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 7 105 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 7 106 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 7 107 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 7 108 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 7 109 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 6 110 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 6 111 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 6 112 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 6 113 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 6 114 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 6 115 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 6 116 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 6 117 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 6 118 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 7 119 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 7 120 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 7 121 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 7 122 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 7 123 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 7 124 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 7 125 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 7 126 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5471524 0.0000002 0.0000000 -0.0000002 9.5471524 0.0000000 0.0000000 0.0000000 8.4583300 -------------------------- Born effective charges -------------------------- 1 Zn 2.1308909 -0.4476558 0.0000000 0.4476558 2.1308909 0.0000000 0.0000000 0.0000000 1.9821572 2 Se -1.8201851 0.4549801 0.4164648 0.4497126 -1.9728956 0.4585976 0.3516854 0.3898385 -1.9512229 3 Se -1.8201851 0.4549801 -0.4164648 0.4497126 -1.9728956 -0.4585976 -0.3516854 -0.3898385 -1.9512229 4 Se -1.9728956 -0.4497126 -0.4585976 -0.4549801 -1.8201851 0.4164648 -0.3898385 0.3516854 -1.9512229 5 Se -1.9728956 -0.4497126 0.4585976 -0.4549801 -1.8201851 -0.4164648 0.3898385 -0.3516854 -1.9512229 6 In 2.8326975 0.6524843 0.0000000 -0.6524843 2.8326975 0.0000000 0.0000000 0.0000000 2.7073830 7 In 2.6225731 -0.2153634 0.0000000 0.2153634 2.6225731 0.0000000 0.0000000 0.0000000 3.1153516 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1048 Number of blocks in projector: 1048 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 16 --- Eigsh_solver_block: 1 / 16 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 2 / 16 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 3 / 16 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 16 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 5 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 16 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1048, 1031), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (134, 130), data: True |-- (210, 206), data: True |-- (260, 255), data: True |-- (432, 428), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 1.358 Solver_block: 200 / 240 - Time: 1.331 Solver_block: 240 / 240 - Time: 0.595 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.310 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1048 Number of blocks in projector: 1048 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 16 --- Eigsh_solver_block: 1 / 16 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 2 / 16 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 3 / 16 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 16 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 5 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 16 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 16 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1048, 1031), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (134, 130), data: True |-- (210, 206), data: True |-- (260, 255), data: True |-- (432, 428), 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 05:09:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:09:19]------------------------- 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 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.835382115000000 2.835382115000000 5.742089920000000 b 2.835382115000000 -2.835382115000000 5.742089920000000 c 2.835382115000000 2.835382115000000 -5.742089920000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 Se 0.39984617051665 0.92211708473143 0.05611324691942 78.960 3 Se 0.86600383781201 0.34373292359722 0.94388675308058 78.960 4 Se 0.07788291526856 0.13399616218799 0.47772908578521 78.960 5 Se 0.65626707640278 0.60015382948335 0.52227091421479 78.960 6 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 7 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.012292689999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.012292689999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.484179839999999 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 1 4 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 1 5 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 1 6 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 1 7 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 1 8 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 1 9 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 1 10 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 1 11 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 1 12 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 1 13 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 1 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 15 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 1 16 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 1 17 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 1 18 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 1 19 Se 0.26306402685570 0.08897372211744 0.13292500416433 78.960 > 19 20 Se 0.59639736018904 0.08897372211744 0.13292500416433 78.960 > 19 21 Se 0.92973069352237 0.08897372211744 0.13292500416433 78.960 > 19 22 Se 0.26306402685570 0.42230705545077 0.13292500416433 78.960 > 19 23 Se 0.59639736018904 0.42230705545077 0.13292500416433 78.960 > 19 24 Se 0.92973069352237 0.42230705545077 0.13292500416433 78.960 > 19 25 Se 0.26306402685570 0.75564038878411 0.13292500416433 78.960 > 19 26 Se 0.59639736018904 0.75564038878411 0.13292500416433 78.960 > 19 27 Se 0.92973069352237 0.75564038878411 0.13292500416433 78.960 > 19 28 Se 0.07026930647763 0.24435961121589 0.13292500416433 78.960 > 28 29 Se 0.40360263981096 0.24435961121589 0.13292500416433 78.960 > 28 30 Se 0.73693597314430 0.24435961121589 0.13292500416433 78.960 > 28 31 Se 0.07026930647763 0.57769294454923 0.13292500416433 78.960 > 28 32 Se 0.40360263981096 0.57769294454923 0.13292500416433 78.960 > 28 33 Se 0.73693597314430 0.57769294454923 0.13292500416433 78.960 > 28 34 Se 0.07026930647763 0.91102627788256 0.13292500416433 78.960 > 28 35 Se 0.40360263981096 0.91102627788256 0.13292500416433 78.960 > 28 36 Se 0.73693597314430 0.91102627788256 0.13292500416433 78.960 > 28 37 Se 0.25564038878411 0.23693597314430 0.36707499583567 78.960 > 37 38 Se 0.58897372211744 0.23693597314430 0.36707499583567 78.960 > 37 39 Se 0.92230705545077 0.23693597314430 0.36707499583567 78.960 > 37 40 Se 0.25564038878411 0.57026930647763 0.36707499583567 78.960 > 37 41 Se 0.58897372211744 0.57026930647763 0.36707499583567 78.960 > 37 42 Se 0.92230705545077 0.57026930647763 0.36707499583567 78.960 > 37 43 Se 0.25564038878411 0.90360263981096 0.36707499583567 78.960 > 37 44 Se 0.58897372211744 0.90360263981096 0.36707499583567 78.960 > 37 45 Se 0.92230705545077 0.90360263981096 0.36707499583567 78.960 > 37 46 Se 0.07769294454923 0.09639736018904 0.36707499583567 78.960 > 46 47 Se 0.41102627788256 0.09639736018904 0.36707499583567 78.960 > 46 48 Se 0.74435961121589 0.09639736018904 0.36707499583567 78.960 > 46 49 Se 0.07769294454923 0.42973069352237 0.36707499583567 78.960 > 46 50 Se 0.41102627788256 0.42973069352237 0.36707499583567 78.960 > 46 51 Se 0.74435961121589 0.42973069352237 0.36707499583567 78.960 > 46 52 Se 0.07769294454923 0.76306402685570 0.36707499583567 78.960 > 46 53 Se 0.41102627788256 0.76306402685570 0.36707499583567 78.960 > 46 54 Se 0.74435961121589 0.76306402685570 0.36707499583567 78.960 > 46 55 Se 0.09639736018904 0.25564038878411 0.63292500416433 78.960 > 19 56 Se 0.42973069352237 0.25564038878411 0.63292500416433 78.960 > 19 57 Se 0.76306402685570 0.25564038878411 0.63292500416433 78.960 > 19 58 Se 0.09639736018904 0.58897372211744 0.63292500416433 78.960 > 19 59 Se 0.42973069352237 0.58897372211744 0.63292500416433 78.960 > 19 60 Se 0.76306402685570 0.58897372211744 0.63292500416433 78.960 > 19 61 Se 0.09639736018904 0.92230705545077 0.63292500416433 78.960 > 19 62 Se 0.42973069352237 0.92230705545077 0.63292500416433 78.960 > 19 63 Se 0.76306402685570 0.92230705545077 0.63292500416433 78.960 > 19 64 Se 0.23693597314430 0.07769294454923 0.63292500416433 78.960 > 28 65 Se 0.57026930647763 0.07769294454923 0.63292500416433 78.960 > 28 66 Se 0.90360263981096 0.07769294454923 0.63292500416433 78.960 > 28 67 Se 0.23693597314430 0.41102627788256 0.63292500416433 78.960 > 28 68 Se 0.57026930647763 0.41102627788256 0.63292500416433 78.960 > 28 69 Se 0.90360263981096 0.41102627788256 0.63292500416433 78.960 > 28 70 Se 0.23693597314430 0.74435961121589 0.63292500416433 78.960 > 28 71 Se 0.57026930647763 0.74435961121589 0.63292500416433 78.960 > 28 72 Se 0.90360263981096 0.74435961121589 0.63292500416433 78.960 > 28 73 Se 0.08897372211744 0.07026930647763 0.86707499583567 78.960 > 37 74 Se 0.42230705545077 0.07026930647763 0.86707499583567 78.960 > 37 75 Se 0.75564038878411 0.07026930647763 0.86707499583567 78.960 > 37 76 Se 0.08897372211744 0.40360263981096 0.86707499583567 78.960 > 37 77 Se 0.42230705545077 0.40360263981096 0.86707499583567 78.960 > 37 78 Se 0.75564038878411 0.40360263981096 0.86707499583567 78.960 > 37 79 Se 0.08897372211744 0.73693597314430 0.86707499583567 78.960 > 37 80 Se 0.42230705545077 0.73693597314430 0.86707499583567 78.960 > 37 81 Se 0.75564038878411 0.73693597314430 0.86707499583567 78.960 > 37 82 Se 0.24435961121589 0.26306402685570 0.86707499583567 78.960 > 46 83 Se 0.57769294454923 0.26306402685570 0.86707499583567 78.960 > 46 84 Se 0.91102627788256 0.26306402685570 0.86707499583567 78.960 > 46 85 Se 0.24435961121589 0.59639736018904 0.86707499583567 78.960 > 46 86 Se 0.57769294454923 0.59639736018904 0.86707499583567 78.960 > 46 87 Se 0.91102627788256 0.59639736018904 0.86707499583567 78.960 > 46 88 Se 0.24435961121589 0.92973069352237 0.86707499583567 78.960 > 46 89 Se 0.57769294454923 0.92973069352237 0.86707499583567 78.960 > 46 90 Se 0.91102627788256 0.92973069352237 0.86707499583567 78.960 > 46 91 In 0.16666666666667 0.16666666666667 0.00000000000000 114.818 > 91 92 In 0.50000000000000 0.16666666666667 0.00000000000000 114.818 > 91 93 In 0.83333333333333 0.16666666666667 0.00000000000000 114.818 > 91 94 In 0.16666666666667 0.50000000000000 0.00000000000000 114.818 > 91 95 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 91 96 In 0.83333333333333 0.50000000000000 0.00000000000000 114.818 > 91 97 In 0.16666666666667 0.83333333333333 0.00000000000000 114.818 > 91 98 In 0.50000000000000 0.83333333333333 0.00000000000000 114.818 > 91 99 In 0.83333333333333 0.83333333333333 0.00000000000000 114.818 > 91 100 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 100 101 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 100 102 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 100 103 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 100 104 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 100 105 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 100 106 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 100 107 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 100 108 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 100 109 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 91 110 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 91 111 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 91 112 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 91 113 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 91 114 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 91 115 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 91 116 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 91 117 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 91 118 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 100 119 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 100 120 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 100 121 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 100 122 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 100 123 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 100 124 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 100 125 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 100 126 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5471524 0.0000002 0.0000000 -0.0000002 9.5471524 0.0000000 0.0000000 0.0000000 8.4583300 -------------------------- Born effective charges -------------------------- 1 Zn 2.1308909 -0.4476558 0.0000000 0.4476558 2.1308909 0.0000000 0.0000000 0.0000000 1.9821572 2 Se -1.8201851 0.4549801 0.4164648 0.4497126 -1.9728956 0.4585976 0.3516854 0.3898385 -1.9512229 3 Se -1.8201851 0.4549801 -0.4164648 0.4497126 -1.9728956 -0.4585976 -0.3516854 -0.3898385 -1.9512229 4 Se -1.9728956 -0.4497126 -0.4585976 -0.4549801 -1.8201851 0.4164648 -0.3898385 0.3516854 -1.9512229 5 Se -1.9728956 -0.4497126 0.4585976 -0.4549801 -1.8201851 -0.4164648 0.3898385 -0.3516854 -1.9512229 6 In 2.8326975 0.6524843 0.0000000 -0.6524843 2.8326975 0.0000000 0.0000000 0.0000000 2.7073830 7 In 2.6225731 -0.2153634 0.0000000 0.2153634 2.6225731 0.0000000 0.0000000 0.0000000 3.1153516 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, 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[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 100, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzy) -0.00000000 (xzy) -0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 05:09:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:09:32]------------------------- 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 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.835382115000000 2.835382115000000 5.742089920000000 b 2.835382115000000 -2.835382115000000 5.742089920000000 c 2.835382115000000 2.835382115000000 -5.742089920000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 2 Se 0.39984617051665 0.92211708473143 0.05611324691942 78.960 3 Se 0.86600383781201 0.34373292359722 0.94388675308058 78.960 4 Se 0.07788291526856 0.13399616218799 0.47772908578521 78.960 5 Se 0.65626707640278 0.60015382948335 0.52227091421479 78.960 6 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 7 In 0.25000000000000 0.75000000000000 0.50000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.012292689999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.012292689999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.484179839999999 Atomic positions (fractional): 1 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 1 2 Zn 0.33333333333333 0.00000000000000 0.00000000000000 65.380 > 1 3 Zn 0.66666666666667 0.00000000000000 0.00000000000000 65.380 > 1 4 Zn 0.00000000000000 0.33333333333333 0.00000000000000 65.380 > 1 5 Zn 0.33333333333333 0.33333333333333 0.00000000000000 65.380 > 1 6 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 1 7 Zn 0.00000000000000 0.66666666666667 0.00000000000000 65.380 > 1 8 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 1 9 Zn 0.66666666666667 0.66666666666667 0.00000000000000 65.380 > 1 10 Zn 0.16666666666667 0.16666666666667 0.50000000000000 65.380 > 1 11 Zn 0.50000000000000 0.16666666666667 0.50000000000000 65.380 > 1 12 Zn 0.83333333333333 0.16666666666667 0.50000000000000 65.380 > 1 13 Zn 0.16666666666667 0.50000000000000 0.50000000000000 65.380 > 1 14 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 1 15 Zn 0.83333333333333 0.50000000000000 0.50000000000000 65.380 > 1 16 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 1 17 Zn 0.50000000000000 0.83333333333333 0.50000000000000 65.380 > 1 18 Zn 0.83333333333333 0.83333333333333 0.50000000000000 65.380 > 1 19 Se 0.26306402685570 0.08897372211744 0.13292500416433 78.960 > 19 20 Se 0.59639736018904 0.08897372211744 0.13292500416433 78.960 > 19 21 Se 0.92973069352237 0.08897372211744 0.13292500416433 78.960 > 19 22 Se 0.26306402685570 0.42230705545077 0.13292500416433 78.960 > 19 23 Se 0.59639736018904 0.42230705545077 0.13292500416433 78.960 > 19 24 Se 0.92973069352237 0.42230705545077 0.13292500416433 78.960 > 19 25 Se 0.26306402685570 0.75564038878411 0.13292500416433 78.960 > 19 26 Se 0.59639736018904 0.75564038878411 0.13292500416433 78.960 > 19 27 Se 0.92973069352237 0.75564038878411 0.13292500416433 78.960 > 19 28 Se 0.07026930647763 0.24435961121589 0.13292500416433 78.960 > 28 29 Se 0.40360263981096 0.24435961121589 0.13292500416433 78.960 > 28 30 Se 0.73693597314430 0.24435961121589 0.13292500416433 78.960 > 28 31 Se 0.07026930647763 0.57769294454923 0.13292500416433 78.960 > 28 32 Se 0.40360263981096 0.57769294454923 0.13292500416433 78.960 > 28 33 Se 0.73693597314430 0.57769294454923 0.13292500416433 78.960 > 28 34 Se 0.07026930647763 0.91102627788256 0.13292500416433 78.960 > 28 35 Se 0.40360263981096 0.91102627788256 0.13292500416433 78.960 > 28 36 Se 0.73693597314430 0.91102627788256 0.13292500416433 78.960 > 28 37 Se 0.25564038878411 0.23693597314430 0.36707499583567 78.960 > 37 38 Se 0.58897372211744 0.23693597314430 0.36707499583567 78.960 > 37 39 Se 0.92230705545077 0.23693597314430 0.36707499583567 78.960 > 37 40 Se 0.25564038878411 0.57026930647763 0.36707499583567 78.960 > 37 41 Se 0.58897372211744 0.57026930647763 0.36707499583567 78.960 > 37 42 Se 0.92230705545077 0.57026930647763 0.36707499583567 78.960 > 37 43 Se 0.25564038878411 0.90360263981096 0.36707499583567 78.960 > 37 44 Se 0.58897372211744 0.90360263981096 0.36707499583567 78.960 > 37 45 Se 0.92230705545077 0.90360263981096 0.36707499583567 78.960 > 37 46 Se 0.07769294454923 0.09639736018904 0.36707499583567 78.960 > 46 47 Se 0.41102627788256 0.09639736018904 0.36707499583567 78.960 > 46 48 Se 0.74435961121589 0.09639736018904 0.36707499583567 78.960 > 46 49 Se 0.07769294454923 0.42973069352237 0.36707499583567 78.960 > 46 50 Se 0.41102627788256 0.42973069352237 0.36707499583567 78.960 > 46 51 Se 0.74435961121589 0.42973069352237 0.36707499583567 78.960 > 46 52 Se 0.07769294454923 0.76306402685570 0.36707499583567 78.960 > 46 53 Se 0.41102627788256 0.76306402685570 0.36707499583567 78.960 > 46 54 Se 0.74435961121589 0.76306402685570 0.36707499583567 78.960 > 46 55 Se 0.09639736018904 0.25564038878411 0.63292500416433 78.960 > 19 56 Se 0.42973069352237 0.25564038878411 0.63292500416433 78.960 > 19 57 Se 0.76306402685570 0.25564038878411 0.63292500416433 78.960 > 19 58 Se 0.09639736018904 0.58897372211744 0.63292500416433 78.960 > 19 59 Se 0.42973069352237 0.58897372211744 0.63292500416433 78.960 > 19 60 Se 0.76306402685570 0.58897372211744 0.63292500416433 78.960 > 19 61 Se 0.09639736018904 0.92230705545077 0.63292500416433 78.960 > 19 62 Se 0.42973069352237 0.92230705545077 0.63292500416433 78.960 > 19 63 Se 0.76306402685570 0.92230705545077 0.63292500416433 78.960 > 19 64 Se 0.23693597314430 0.07769294454923 0.63292500416433 78.960 > 28 65 Se 0.57026930647763 0.07769294454923 0.63292500416433 78.960 > 28 66 Se 0.90360263981096 0.07769294454923 0.63292500416433 78.960 > 28 67 Se 0.23693597314430 0.41102627788256 0.63292500416433 78.960 > 28 68 Se 0.57026930647763 0.41102627788256 0.63292500416433 78.960 > 28 69 Se 0.90360263981096 0.41102627788256 0.63292500416433 78.960 > 28 70 Se 0.23693597314430 0.74435961121589 0.63292500416433 78.960 > 28 71 Se 0.57026930647763 0.74435961121589 0.63292500416433 78.960 > 28 72 Se 0.90360263981096 0.74435961121589 0.63292500416433 78.960 > 28 73 Se 0.08897372211744 0.07026930647763 0.86707499583567 78.960 > 37 74 Se 0.42230705545077 0.07026930647763 0.86707499583567 78.960 > 37 75 Se 0.75564038878411 0.07026930647763 0.86707499583567 78.960 > 37 76 Se 0.08897372211744 0.40360263981096 0.86707499583567 78.960 > 37 77 Se 0.42230705545077 0.40360263981096 0.86707499583567 78.960 > 37 78 Se 0.75564038878411 0.40360263981096 0.86707499583567 78.960 > 37 79 Se 0.08897372211744 0.73693597314430 0.86707499583567 78.960 > 37 80 Se 0.42230705545077 0.73693597314430 0.86707499583567 78.960 > 37 81 Se 0.75564038878411 0.73693597314430 0.86707499583567 78.960 > 37 82 Se 0.24435961121589 0.26306402685570 0.86707499583567 78.960 > 46 83 Se 0.57769294454923 0.26306402685570 0.86707499583567 78.960 > 46 84 Se 0.91102627788256 0.26306402685570 0.86707499583567 78.960 > 46 85 Se 0.24435961121589 0.59639736018904 0.86707499583567 78.960 > 46 86 Se 0.57769294454923 0.59639736018904 0.86707499583567 78.960 > 46 87 Se 0.91102627788256 0.59639736018904 0.86707499583567 78.960 > 46 88 Se 0.24435961121589 0.92973069352237 0.86707499583567 78.960 > 46 89 Se 0.57769294454923 0.92973069352237 0.86707499583567 78.960 > 46 90 Se 0.91102627788256 0.92973069352237 0.86707499583567 78.960 > 46 91 In 0.16666666666667 0.16666666666667 0.00000000000000 114.818 > 91 92 In 0.50000000000000 0.16666666666667 0.00000000000000 114.818 > 91 93 In 0.83333333333333 0.16666666666667 0.00000000000000 114.818 > 91 94 In 0.16666666666667 0.50000000000000 0.00000000000000 114.818 > 91 95 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 91 96 In 0.83333333333333 0.50000000000000 0.00000000000000 114.818 > 91 97 In 0.16666666666667 0.83333333333333 0.00000000000000 114.818 > 91 98 In 0.50000000000000 0.83333333333333 0.00000000000000 114.818 > 91 99 In 0.83333333333333 0.83333333333333 0.00000000000000 114.818 > 91 100 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 100 101 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 100 102 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 100 103 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 100 104 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 100 105 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 100 106 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 100 107 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 100 108 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 100 109 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 91 110 In 0.33333333333333 0.00000000000000 0.50000000000000 114.818 > 91 111 In 0.66666666666667 0.00000000000000 0.50000000000000 114.818 > 91 112 In 0.00000000000000 0.33333333333333 0.50000000000000 114.818 > 91 113 In 0.33333333333333 0.33333333333333 0.50000000000000 114.818 > 91 114 In 0.66666666666667 0.33333333333333 0.50000000000000 114.818 > 91 115 In 0.00000000000000 0.66666666666667 0.50000000000000 114.818 > 91 116 In 0.33333333333333 0.66666666666667 0.50000000000000 114.818 > 91 117 In 0.66666666666667 0.66666666666667 0.50000000000000 114.818 > 91 118 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 100 119 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 100 120 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 100 121 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 100 122 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 100 123 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 100 124 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 100 125 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 100 126 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5471524 0.0000002 0.0000000 -0.0000002 9.5471524 0.0000000 0.0000000 0.0000000 8.4583300 -------------------------- Born effective charges -------------------------- 1 Zn 2.1308909 -0.4476558 0.0000000 0.4476558 2.1308909 0.0000000 0.0000000 0.0000000 1.9821572 2 Se -1.8201851 0.4549801 0.4164648 0.4497126 -1.9728956 0.4585976 0.3516854 0.3898385 -1.9512229 3 Se -1.8201851 0.4549801 -0.4164648 0.4497126 -1.9728956 -0.4585976 -0.3516854 -0.3898385 -1.9512229 4 Se -1.9728956 -0.4497126 -0.4585976 -0.4549801 -1.8201851 0.4164648 -0.3898385 0.3516854 -1.9512229 5 Se -1.9728956 -0.4497126 0.4585976 -0.4549801 -1.8201851 -0.4164648 0.3898385 -0.3516854 -1.9512229 6 In 2.8326975 0.6524843 0.0000000 -0.6524843 2.8326975 0.0000000 0.0000000 0.0000000 2.7073830 7 In 2.6225731 -0.2153634 0.0000000 0.2153634 2.6225731 0.0000000 0.0000000 0.0000000 3.1153516 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzy) -0.00000000 (xzy) -0.00000000 (xyz) 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 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 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: 0.73, Number of G-points: 297, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 105 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 1.931 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.456 ( -0.000 0.000 0.000) 0.000 2.911 ( -0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.567 ( -0.000 0.000 0.000) 0.000 5.567 ( -0.000 0.000 0.000) 0.000 5.706 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 5.884 ( -0.000 0.000 0.000) 0.000 6.197 ( 0.000 0.000 0.000) 0.000 6.197 ( 0.000 0.000 0.000) 0.000 6.218 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 10.469 8.763 0.000) 13.652 0.640 ( 15.768 14.848 0.000) 21.659 0.902 ( 19.840 20.879 -0.000) 28.802 1.911 ( -1.840 -1.221 -0.000) 2.208 2.062 ( 3.598 -0.767 0.000) 3.679 2.111 ( -1.620 1.896 -0.000) 2.494 2.391 ( -3.685 -2.669 -0.000) 4.551 2.477 ( 0.135 -0.723 0.000) 0.735 2.900 ( -0.458 -0.243 -0.000) 0.518 3.940 ( 1.107 1.181 -0.000) 1.619 5.108 ( -5.004 -5.157 0.000) 7.186 5.386 ( -4.050 -4.046 -0.000) 5.725 5.629 ( 1.546 2.312 -0.000) 2.781 5.688 ( -0.175 -0.246 0.000) 0.302 5.740 ( 3.514 3.035 0.000) 4.644 5.906 ( 0.919 0.793 0.000) 1.214 6.152 ( -1.984 -2.202 0.000) 2.964 6.201 ( -0.016 -0.030 0.000) 0.034 6.245 ( 2.583 2.614 -0.000) 3.675 6.493 ( -0.948 -1.564 0.000) 1.829 6.675 ( 0.264 1.039 -0.000) 1.072 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 6.055 4.366 0.000) 7.465 1.158 ( 10.694 10.635 0.000) 15.082 1.500 ( 8.490 10.333 -0.000) 13.373 1.770 ( -4.625 -5.661 0.000) 7.310 1.967 ( -2.245 -2.385 0.000) 3.275 2.195 ( -1.374 -4.372 0.000) 4.583 2.304 ( -3.765 0.020 -0.000) 3.765 2.416 ( 0.921 0.057 0.000) 0.923 2.905 ( 0.597 0.881 -0.000) 1.064 4.044 ( 4.188 4.573 -0.000) 6.201 4.932 ( -2.675 -3.141 0.000) 4.126 5.245 ( -2.675 -3.180 0.000) 4.155 5.680 ( -2.378 1.673 -0.000) 2.907 5.685 ( 1.613 -0.166 0.000) 1.622 5.829 ( 0.585 -0.405 0.000) 0.711 5.936 ( 0.843 0.936 -0.000) 1.260 6.102 ( 0.450 -0.074 0.000) 0.456 6.214 ( 1.450 0.410 0.000) 1.506 6.312 ( -0.135 0.201 -0.000) 0.242 6.423 ( -1.502 -2.460 0.000) 2.883 6.693 ( -0.396 0.977 -0.000) 1.054 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 5.093 3.503 0.000) 6.182 1.424 ( -0.067 3.723 -0.000) 3.723 1.601 ( 0.052 -3.463 0.000) 3.463 1.651 ( -1.986 -0.672 -0.000) 2.097 1.840 ( -5.381 -5.997 0.000) 8.057 2.031 ( -3.656 -7.554 0.000) 8.392 2.085 ( -5.013 -1.376 -0.000) 5.198 2.559 ( 2.942 3.471 -0.000) 4.550 2.961 ( 2.278 2.318 -0.000) 3.250 4.268 ( 6.224 6.636 -0.000) 9.098 4.923 ( 2.348 2.292 0.000) 3.281 5.157 ( -0.992 -2.358 0.000) 2.558 5.611 ( -4.186 -0.598 -0.000) 4.228 5.722 ( 1.719 -0.220 0.000) 1.733 5.794 ( 0.279 -0.836 0.000) 0.882 5.989 ( 0.343 2.475 -0.000) 2.499 6.128 ( 1.800 -0.523 0.000) 1.875 6.171 ( -4.727 -3.687 -0.000) 5.995 6.325 ( 2.511 1.582 0.000) 2.968 6.351 ( -1.941 -2.624 0.000) 3.263 6.694 ( -0.981 0.178 -0.000) 0.997 ======================= Grid point 4 (5/105) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 0.847 -0.047 0.000) 0.849 1.415 ( -1.529 -1.733 0.000) 2.312 1.475 ( -4.026 -3.198 -0.000) 5.142 1.486 ( -5.500 -3.781 -0.000) 6.674 1.690 ( 1.868 -0.693 0.000) 1.992 1.893 ( -2.231 -1.955 -0.000) 2.966 2.077 ( 0.955 1.443 -0.000) 1.731 2.602 ( -0.477 -0.202 -0.000) 0.518 3.069 ( 2.245 2.203 0.000) 3.145 4.479 ( 3.354 3.415 -0.000) 4.787 5.026 ( 0.741 1.389 -0.000) 1.574 5.129 ( 1.366 0.430 0.000) 1.432 5.549 ( -0.717 -0.719 0.000) 1.015 5.714 ( -0.654 -0.852 0.000) 1.074 5.852 ( 2.538 1.870 0.000) 3.153 5.962 ( -3.322 -1.577 -0.000) 3.677 6.081 ( -0.373 1.430 -0.000) 1.478 6.146 ( 1.292 -0.964 0.000) 1.612 6.236 ( -2.617 -3.014 0.000) 3.992 6.391 ( 1.109 0.754 0.000) 1.341 6.666 ( -0.927 -0.448 -0.000) 1.030 ======================= Grid point 9 (6/105) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -0.489 -15.853 0.952) 15.889 1.008 ( 0.664 -14.866 -11.637) 18.891 1.320 ( -0.226 -16.155 -14.553) 21.744 1.914 ( -0.202 1.593 2.664) 3.110 2.025 ( 1.522 -3.161 2.327) 4.210 2.134 ( -1.072 -3.835 1.919) 4.420 2.326 ( 0.079 3.946 -0.545) 3.985 2.479 ( -0.153 0.346 1.555) 1.600 2.847 ( -0.083 1.998 2.613) 3.290 3.964 ( -0.126 -1.177 -1.462) 1.882 4.985 ( 0.336 10.441 1.392) 10.539 5.252 ( -0.351 3.957 4.491) 5.996 5.638 ( 1.128 -1.165 0.356) 1.660 5.712 ( -0.374 -0.706 -2.030) 2.181 5.798 ( -1.656 -3.085 -1.619) 3.857 5.957 ( 0.825 -1.545 -1.514) 2.315 6.121 ( 0.541 -0.104 -0.912) 1.066 6.263 ( 0.424 -1.933 -0.640) 2.080 6.285 ( -0.743 -1.398 -2.116) 2.643 6.454 ( 0.581 1.421 2.019) 2.536 6.701 ( -0.583 1.864 -0.016) 1.953 ======================= Grid point 10 (7/105) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 12.145 -3.930 -9.456) 15.886 0.629 ( 3.517 -11.227 -10.751) 15.937 1.205 ( 15.915 -16.224 -17.386) 28.614 1.875 ( -1.934 2.059 3.340) 4.374 2.028 ( 1.278 -2.885 3.073) 4.405 2.089 ( 1.046 0.409 1.726) 2.059 2.395 ( -1.747 2.020 0.202) 2.678 2.460 ( 0.112 -0.364 1.567) 1.612 2.879 ( -1.497 1.579 2.792) 3.539 3.961 ( 0.864 -0.795 -1.759) 2.115 5.113 ( -5.692 5.351 -0.306) 7.818 5.291 ( -3.283 3.848 7.219) 8.815 5.607 ( 0.421 -2.297 0.488) 2.386 5.693 ( 3.715 -2.222 -0.256) 4.337 5.814 ( 1.233 0.201 -4.458) 4.629 5.927 ( -0.261 -1.052 -1.944) 2.225 6.111 ( 1.778 -2.338 1.011) 3.106 6.203 ( 0.365 -0.072 -0.760) 0.846 6.286 ( 2.073 -1.881 -1.683) 3.266 6.464 ( -1.053 0.750 2.499) 2.814 6.739 ( -3.827 4.168 -3.662) 6.740 ======================= Grid point 12 (8/105) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 11.461 2.752 4.288) 12.543 1.167 ( 12.464 -6.105 -5.058) 14.772 1.564 ( 1.107 3.031 -7.032) 7.737 1.864 ( 1.844 -5.111 1.187) 5.561 2.035 ( -0.107 -3.724 -0.528) 3.763 2.213 ( 0.795 -1.395 1.054) 1.920 2.312 ( 1.389 2.123 -1.736) 3.074 2.415 ( -1.976 -2.774 1.265) 3.634 2.842 ( -0.818 3.487 1.422) 3.854 4.044 ( 3.891 3.945 -1.300) 5.691 4.798 ( -9.020 1.790 2.282) 9.475 5.167 ( -2.271 -1.391 3.037) 4.040 5.637 ( -1.408 0.425 -2.128) 2.587 5.738 ( 1.582 -0.572 -1.145) 2.035 5.861 ( 1.514 0.951 -0.106) 1.791 5.978 ( 0.944 -0.704 -0.557) 1.302 6.129 ( 0.208 0.890 -2.972) 3.109 6.274 ( 0.600 -1.584 0.182) 1.703 6.311 ( 1.351 -0.058 -0.063) 1.353 6.430 ( -0.741 -0.633 0.013) 0.974 6.659 ( -0.946 -1.194 2.610) 3.022 ======================= Grid point 13 (9/105) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 4.833 -3.659 -3.922) 7.220 1.352 ( 5.549 2.596 4.011) 7.323 1.609 ( 3.698 -1.882 -2.109) 4.655 1.767 ( 0.194 -7.897 1.523) 8.045 1.865 ( -6.449 -5.291 -0.280) 8.347 2.086 ( -0.827 -7.481 1.811) 7.741 2.194 ( -2.926 -6.347 -5.902) 9.147 2.475 ( 1.540 1.522 4.791) 5.258 2.955 ( 1.177 6.713 -1.942) 7.087 4.256 ( 5.127 7.250 -1.322) 8.977 4.748 ( -4.929 7.164 2.680) 9.099 5.110 ( -1.915 -0.724 1.105) 2.327 5.619 ( -0.226 -0.157 -2.007) 2.026 5.752 ( 1.300 0.085 -1.005) 1.645 5.851 ( -0.160 -1.856 -1.041) 2.134 5.995 ( 0.590 -0.735 0.737) 1.197 6.139 ( -0.569 -1.141 0.631) 1.423 6.229 ( 2.074 -2.834 -0.478) 3.544 6.329 ( -0.611 -1.104 0.826) 1.508 6.415 ( 1.444 -0.511 -2.850) 3.236 6.615 ( -2.547 0.103 2.988) 3.927 ======================= Grid point 14 (10/105) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -0.119 -1.377 -4.769) 4.965 1.368 ( -7.184 -2.414 3.559) 8.373 1.498 ( -2.643 -5.553 -0.379) 6.162 1.602 ( 6.889 -3.775 -1.310) 7.964 1.858 ( 5.801 -5.685 -0.578) 8.143 1.979 ( 2.268 -2.102 0.818) 3.199 2.065 ( 0.624 -4.098 -2.289) 4.735 2.469 ( -0.678 -1.281 7.171) 7.316 3.094 ( -0.608 5.168 -3.203) 6.110 4.456 ( 0.463 5.677 -0.585) 5.726 4.845 ( -2.871 8.774 1.954) 9.436 5.043 ( -4.281 0.147 -1.040) 4.408 5.631 ( 1.473 -1.267 -0.199) 1.953 5.772 ( 2.756 -2.385 -0.153) 3.648 5.849 ( 1.002 0.742 0.271) 1.276 5.949 ( -0.898 -0.881 -0.731) 1.455 6.123 ( 2.102 -0.987 -0.275) 2.338 6.217 ( 0.010 -3.616 1.914) 4.091 6.261 ( 1.401 -3.305 -0.301) 3.602 6.445 ( 0.823 0.041 -3.475) 3.572 6.573 ( -2.901 1.781 2.764) 4.385 ======================= Grid point 15 (11/105) ======================= q-point: (-0.24 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 1.050 -1.369 -4.398) 4.724 1.371 ( 3.177 8.662 2.025) 9.446 1.493 ( 4.292 2.065 1.039) 4.875 1.649 ( 3.786 -4.675 -2.061) 6.359 1.804 ( 6.470 -7.978 -0.539) 10.286 1.987 ( 0.980 -2.783 1.136) 3.161 2.076 ( 4.894 0.120 -2.496) 5.495 2.477 ( 1.781 0.915 7.573) 7.833 3.093 ( -5.212 0.562 -3.261) 6.174 4.452 ( -6.118 -0.105 -0.626) 6.151 4.867 ( -7.814 2.330 2.744) 8.603 5.019 ( -1.160 4.222 -1.934) 4.787 5.626 ( 2.277 -0.980 -0.099) 2.481 5.781 ( 0.105 -2.005 -0.335) 2.036 5.836 ( 0.976 -2.468 -0.587) 2.719 5.978 ( 1.827 2.095 0.522) 2.828 6.144 ( 0.642 -3.639 2.147) 4.274 6.190 ( 3.527 0.503 -0.231) 3.570 6.247 ( 2.491 -0.992 -0.925) 2.836 6.431 ( -0.972 -1.410 -3.628) 4.012 6.590 ( -0.638 3.349 3.009) 4.547 ======================= Grid point 16 (12/105) ======================= q-point: (-0.24 -0.01 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 4.068 -5.467 -3.839) 7.821 1.404 ( -4.285 -5.636 4.967) 8.649 1.627 ( 1.770 -1.634 -4.734) 5.311 1.756 ( 10.706 -1.882 3.768) 11.505 1.845 ( 4.879 6.606 -1.623) 8.371 2.042 ( 5.773 0.704 1.163) 5.931 2.222 ( 6.394 2.773 -4.838) 8.484 2.497 ( -0.786 -1.415 4.966) 5.223 2.954 ( -6.622 -1.144 -1.833) 6.966 4.263 ( -7.205 -4.463 -1.414) 8.593 4.748 ( -7.348 3.577 3.330) 8.825 5.087 ( 0.613 2.978 -0.288) 3.054 5.659 ( -0.230 -0.297 -0.145) 0.403 5.767 ( 1.676 1.718 -2.723) 3.630 5.814 ( 2.143 -2.932 0.316) 3.645 6.027 ( -1.194 -0.177 1.165) 1.678 6.107 ( 1.344 -1.068 -0.286) 1.740 6.244 ( 3.826 -0.907 -0.002) 3.932 6.322 ( 0.985 1.844 -0.503) 2.151 6.365 ( -0.873 -2.040 -2.238) 3.152 6.654 ( 0.698 2.326 2.937) 3.811 ======================= Grid point 17 (13/105) ======================= q-point: (-0.24 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 0.133 -11.068 2.003) 11.248 1.154 ( 2.951 -12.398 -3.925) 13.335 1.598 ( -3.867 -1.574 -7.112) 8.247 1.857 ( 7.405 -4.122 1.720) 8.648 2.016 ( 2.051 1.836 0.678) 2.835 2.174 ( 2.496 1.080 -2.094) 3.432 2.319 ( -1.275 -1.140 3.026) 3.475 2.448 ( 1.430 0.270 -1.660) 2.208 2.845 ( -3.433 0.821 1.900) 4.008 4.053 ( -4.211 -4.063 -1.343) 6.004 4.785 ( -1.433 8.941 2.670) 9.441 5.167 ( 1.481 3.027 1.859) 3.849 5.638 ( -0.846 0.274 -0.794) 1.192 5.756 ( -0.274 -2.829 0.856) 2.968 5.870 ( 0.816 0.837 -2.727) 2.966 5.980 ( -0.705 -1.967 -0.079) 2.091 6.101 ( -0.148 0.273 -3.003) 3.019 6.262 ( 1.094 -1.469 -1.050) 2.111 6.331 ( 0.411 -0.976 -0.241) 1.087 6.391 ( 1.559 1.916 1.144) 2.722 6.691 ( 0.394 0.373 2.493) 2.552 ======================= Grid point 18 (14/105) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.025 -4.264 0.368) 4.280 1.504 ( 0.459 -1.559 -2.373) 2.877 1.760 ( -0.624 -2.538 -4.634) 5.320 1.857 ( -1.151 4.008 3.151) 5.227 2.098 ( 1.566 -2.840 0.740) 3.326 2.210 ( 0.205 -0.815 1.280) 1.531 2.312 ( 1.413 -1.773 -1.699) 2.833 2.442 ( -2.026 0.527 -0.058) 2.094 2.726 ( 0.244 0.717 1.432) 1.620 4.121 ( -0.308 -3.186 -1.503) 3.536 4.543 ( 0.432 5.895 1.494) 6.097 5.126 ( -0.346 -0.019 1.122) 1.175 5.639 ( 0.382 0.137 0.433) 0.593 5.788 ( 0.444 -1.700 0.328) 1.787 5.897 ( -1.251 0.795 -1.283) 1.961 5.998 ( 0.398 0.015 -0.888) 0.973 6.156 ( 0.454 0.577 -0.608) 0.954 6.273 ( -0.465 0.286 0.287) 0.617 6.362 ( -0.381 -0.694 -0.345) 0.864 6.414 ( 1.207 0.158 -0.681) 1.395 6.612 ( -0.604 0.085 1.568) 1.682 ======================= Grid point 19 (15/105) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 3.118 -8.116 -1.780) 8.874 1.328 ( -9.315 -8.942 -7.979) 15.179 1.662 ( -3.729 -0.775 -1.295) 4.022 1.859 ( -2.981 -0.927 -0.889) 3.246 2.010 ( -3.698 -0.108 2.974) 4.747 2.190 ( 2.423 -3.183 0.766) 4.073 2.304 ( -0.567 2.443 2.233) 3.358 2.442 ( -0.002 0.355 -3.315) 3.334 2.795 ( 5.276 -1.339 2.780) 6.112 4.085 ( 4.260 -3.925 -2.378) 6.262 4.747 ( 1.981 9.703 1.966) 10.096 5.090 ( -2.885 -0.383 3.803) 4.789 5.670 ( 1.032 0.611 -0.416) 1.269 5.752 ( -0.903 -1.417 -0.013) 1.680 5.871 ( 1.963 -0.978 -1.096) 2.452 6.015 ( -0.957 0.812 -2.508) 2.805 6.179 ( 0.742 -0.196 -1.362) 1.563 6.265 ( -1.783 1.463 0.845) 2.456 6.320 ( -0.651 -1.849 -0.744) 2.097 6.446 ( 0.393 -0.816 -1.795) 2.011 6.593 ( -1.816 2.267 3.067) 4.224 ======================= Grid point 20 (16/105) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 2.475 -2.051 -9.015) 9.571 1.034 ( 4.258 -4.438 -5.476) 8.235 1.632 ( -1.608 3.782 2.496) 4.809 1.775 ( -2.063 -0.658 -3.111) 3.790 1.961 ( -0.772 0.997 0.297) 1.296 2.199 ( 3.397 -3.068 3.742) 5.913 2.346 ( -4.529 1.480 1.710) 5.063 2.439 ( 0.554 2.450 -3.575) 4.369 2.837 ( 4.703 -4.948 2.622) 7.313 4.102 ( 5.074 -4.654 -2.517) 7.331 4.889 ( -5.634 3.580 0.969) 6.745 5.040 ( -0.237 2.386 5.624) 6.114 5.639 ( -0.721 -1.625 -0.036) 1.778 5.776 ( 1.555 0.682 -1.253) 2.110 5.925 ( 2.167 -0.679 0.204) 2.280 5.984 ( -0.962 0.109 -3.201) 3.344 6.158 ( -0.858 -1.225 -0.757) 1.677 6.257 ( 0.320 -0.154 -1.088) 1.144 6.318 ( -0.044 2.265 -0.875) 2.429 6.400 ( -1.099 -1.419 -0.263) 1.814 6.627 ( -1.988 3.249 1.931) 4.271 ======================= Grid point 21 (17/105) ======================= q-point: (-0.47 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 7.843 -2.910 -1.169) 8.447 1.322 ( 8.337 8.867 -8.569) 14.885 1.716 ( 0.973 2.490 -1.623) 3.128 1.831 ( 3.565 6.780 -1.042) 7.731 1.986 ( -1.000 0.398 2.262) 2.505 2.177 ( 0.048 -0.956 2.526) 2.701 2.278 ( -0.696 0.390 0.241) 0.833 2.489 ( 0.082 -0.152 -2.053) 2.060 2.788 ( 1.298 -5.336 3.104) 6.308 4.096 ( 4.250 -4.574 -2.503) 6.726 4.724 ( -9.702 -1.207 2.496) 10.090 5.114 ( -0.011 2.350 2.825) 3.675 5.626 ( 1.084 -0.376 1.559) 1.936 5.773 ( -0.208 -1.049 -1.802) 2.095 5.923 ( -0.698 0.513 -1.652) 1.865 5.987 ( 0.874 -0.664 -0.673) 1.287 6.151 ( 0.172 0.433 -1.369) 1.446 6.281 ( 0.494 0.604 0.018) 0.780 6.357 ( -0.042 0.210 -1.606) 1.620 6.377 ( -0.002 1.555 -1.102) 1.906 6.627 ( -1.488 0.789 3.054) 3.488 ======================= Grid point 23 (18/105) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -4.158 2.628 -1.068) 5.033 1.432 ( -2.992 -5.625 3.321) 7.184 1.759 ( -2.838 -1.588 3.414) 4.716 1.868 ( 3.020 -1.905 -3.045) 4.693 1.941 ( -0.517 -8.859 -0.240) 8.877 2.149 ( 0.873 -5.713 0.727) 5.825 2.319 ( -2.935 0.059 -1.975) 3.538 2.463 ( 2.527 -0.834 1.287) 2.956 2.808 ( -0.655 7.787 -0.848) 7.861 4.174 ( -2.701 4.953 1.752) 5.908 4.575 ( 4.388 3.730 -1.854) 6.050 5.114 ( 0.223 -1.447 -0.588) 1.577 5.642 ( -0.574 0.577 -1.205) 1.454 5.786 ( -1.158 0.300 -0.582) 1.330 5.889 ( 1.898 -2.117 1.995) 3.473 6.001 ( -0.234 0.493 0.226) 0.591 6.142 ( 0.423 -0.901 0.685) 1.208 6.279 ( 0.460 -0.159 0.141) 0.507 6.355 ( 0.351 -1.367 0.091) 1.414 6.403 ( -2.297 0.516 1.978) 3.075 6.605 ( 1.088 -1.151 -2.485) 2.947 ======================= Grid point 24 (19/105) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -7.403 1.427 2.941) 8.092 1.185 ( -8.522 -1.948 3.328) 9.354 1.616 ( -0.401 -6.403 -2.196) 6.781 1.739 ( 1.533 -2.746 2.382) 3.945 1.960 ( -0.270 -2.533 1.059) 2.759 2.156 ( 8.725 -2.652 -0.670) 9.144 2.278 ( 0.277 -0.704 -3.997) 4.068 2.439 ( 0.745 -4.335 2.566) 5.092 2.927 ( -3.925 7.708 -0.276) 8.654 4.213 ( -5.748 6.926 3.016) 9.492 4.767 ( 5.862 3.046 -2.581) 7.092 5.059 ( -1.514 -2.717 -3.505) 4.686 5.640 ( -0.623 0.577 -0.479) 0.975 5.789 ( -0.182 0.285 1.654) 1.688 5.903 ( 3.465 -0.593 1.553) 3.843 5.991 ( -0.634 -0.969 -0.275) 1.190 6.147 ( 0.389 -0.021 1.296) 1.354 6.243 ( 0.927 -3.374 1.042) 3.651 6.341 ( -1.183 -0.653 0.935) 1.643 6.382 ( -0.205 1.584 1.601) 2.262 6.601 ( 0.954 -1.651 -3.816) 4.266 ======================= Grid point 25 (20/105) ======================= q-point: ( 0.53 -0.03 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -2.595 8.318 2.398) 9.037 1.170 ( 3.275 7.888 3.659) 9.292 1.581 ( 4.182 -1.268 -1.161) 4.522 1.783 ( 4.299 0.115 1.860) 4.685 1.944 ( 3.021 -0.671 -0.012) 3.095 2.178 ( 3.187 -6.876 -0.817) 7.622 2.294 ( 1.639 -1.297 -4.929) 5.354 2.408 ( 2.746 -0.810 4.435) 5.279 2.930 ( -7.486 3.969 -0.262) 8.477 4.203 ( -7.297 5.284 2.882) 9.459 4.792 ( -2.334 -5.445 -1.831) 6.201 5.038 ( 1.899 1.491 -4.513) 5.118 5.659 ( 1.537 0.316 0.807) 1.764 5.761 ( -1.556 -0.525 0.383) 1.686 5.928 ( -2.639 -1.002 0.752) 2.921 5.972 ( 3.059 -0.455 1.807) 3.582 6.175 ( 1.295 -0.361 1.506) 2.018 6.221 ( 2.583 -1.624 0.231) 3.060 6.318 ( -0.337 0.632 0.062) 0.719 6.438 ( 0.886 2.566 2.297) 3.556 6.570 ( 0.382 -2.414 -4.041) 4.723 ======================= Grid point 26 (21/105) ======================= q-point: ( 0.53 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -2.712 4.128 -0.599) 4.975 1.445 ( 5.454 2.275 3.109) 6.677 1.719 ( 4.577 5.367 1.015) 7.126 1.847 ( 0.187 -1.913 0.363) 1.956 1.991 ( 7.883 -2.157 -1.135) 8.251 2.166 ( 5.495 -2.726 -1.563) 6.331 2.334 ( 0.603 2.497 -1.150) 2.814 2.428 ( 0.192 -0.263 2.544) 2.565 2.811 ( -7.693 0.300 -0.741) 7.734 4.165 ( -4.675 3.371 1.441) 5.941 4.590 ( -4.199 -5.507 -1.201) 7.028 5.103 ( 1.703 0.774 -1.898) 2.665 5.654 ( -0.881 -0.764 0.687) 1.353 5.784 ( 1.257 1.472 0.185) 1.944 5.879 ( -0.105 -0.428 0.479) 0.651 5.999 ( 0.520 -0.158 0.748) 0.925 6.156 ( 0.631 -1.689 0.728) 1.945 6.264 ( 0.563 0.883 -0.448) 1.139 6.346 ( 1.310 0.720 0.218) 1.511 6.442 ( -1.631 -1.280 -0.005) 2.073 6.584 ( 2.100 0.842 -0.946) 2.452 ======================= Grid point 27 (22/105) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.330 12.452 -4.613) 13.283 1.261 ( -1.346 10.558 7.727) 13.153 1.522 ( 1.438 4.356 9.800) 10.820 1.931 ( 0.898 2.314 -0.570) 2.547 2.054 ( -2.078 0.718 -0.432) 2.241 2.204 ( -0.728 3.377 -1.819) 3.904 2.298 ( 0.343 1.005 -0.822) 1.343 2.457 ( 0.926 -1.452 -0.837) 1.914 2.806 ( 0.122 -2.438 -1.854) 3.065 4.007 ( 0.279 3.390 1.241) 3.621 4.776 ( -0.415 -10.609 -2.446) 10.895 5.183 ( 0.029 -3.113 -1.773) 3.583 5.629 ( -0.076 -1.308 2.140) 2.509 5.749 ( 0.389 2.893 -0.411) 2.948 5.862 ( 1.004 2.633 0.372) 2.842 5.979 ( -0.438 0.542 0.374) 0.791 6.110 ( -0.854 -0.224 3.619) 3.725 6.283 ( -0.708 0.327 0.267) 0.825 6.321 ( 0.959 1.894 0.631) 2.215 6.424 ( -1.215 -1.404 -1.041) 2.128 6.685 ( 1.042 -0.634 -2.509) 2.790 ======================= Grid point 28 (23/105) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -0.588 2.245 -1.826) 2.953 1.362 ( -1.443 8.688 1.362) 8.912 1.628 ( 1.672 3.000 7.405) 8.163 1.882 ( -1.177 -5.954 1.357) 6.220 1.989 ( -10.551 3.992 -3.838) 11.915 2.178 ( -7.128 -0.071 -2.208) 7.463 2.319 ( -2.458 -0.903 2.030) 3.314 2.462 ( 2.109 1.430 -1.177) 2.807 2.825 ( 6.107 -1.224 -0.652) 6.263 4.143 ( 4.633 4.575 1.045) 6.594 4.631 ( 4.308 -6.127 -2.772) 7.987 5.108 ( -1.318 -3.068 0.908) 3.460 5.631 ( 1.699 -0.143 1.684) 2.396 5.800 ( -0.549 -0.254 0.203) 0.638 5.866 ( -2.868 2.131 -0.718) 3.645 6.003 ( 0.889 0.678 -0.398) 1.187 6.121 ( -0.102 2.095 1.415) 2.530 6.278 ( -0.059 -0.261 -0.002) 0.268 6.351 ( -1.295 0.859 0.827) 1.761 6.367 ( -1.391 0.053 0.377) 1.442 6.666 ( -0.330 -2.364 -2.480) 3.442 ======================= Grid point 29 (24/105) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -1.217 -0.497 0.872) 1.577 1.445 ( -2.841 -4.215 -3.814) 6.355 1.586 ( -5.601 -3.800 -0.513) 6.788 1.719 ( -4.314 1.704 4.292) 6.319 1.947 ( -3.960 8.874 -1.581) 9.845 2.024 ( -6.482 -0.623 -0.874) 6.570 2.185 ( -5.539 -0.911 4.403) 7.134 2.506 ( -0.738 -0.374 -4.845) 4.915 2.961 ( 7.977 -0.652 1.651) 8.172 4.315 ( 7.259 0.201 -0.515) 7.280 4.711 ( 7.540 0.406 -1.736) 7.748 5.019 ( -0.960 -3.788 2.467) 4.621 5.666 ( -0.656 0.398 0.300) 0.824 5.744 ( 0.704 -0.253 1.259) 1.464 5.892 ( -2.178 3.890 -0.410) 4.477 6.001 ( -0.882 -1.359 -0.930) 1.868 6.164 ( -1.154 3.699 -2.203) 4.457 6.245 ( -1.444 -1.632 -0.029) 2.179 6.304 ( -3.228 0.932 0.389) 3.382 6.409 ( 0.900 2.389 3.854) 4.623 6.587 ( -0.382 -4.180 -2.608) 4.942 ======================= Grid point 30 (25/105) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -0.362 0.007 0.018) 0.363 1.259 ( 2.537 -1.394 -4.663) 5.488 1.487 ( -1.646 1.901 1.086) 2.739 1.723 ( -4.072 2.622 1.467) 5.060 1.940 ( -2.632 4.369 -2.674) 5.759 2.053 ( -4.445 3.135 1.932) 5.772 2.108 ( -3.751 4.032 3.987) 6.799 2.467 ( -0.634 0.192 -4.855) 4.900 3.044 ( 4.531 -4.495 1.686) 6.601 4.404 ( 5.634 -4.880 -1.747) 7.656 4.807 ( 1.072 -3.949 -0.585) 4.133 4.961 ( 3.153 -0.648 2.762) 4.242 5.642 ( -0.474 0.244 -0.003) 0.533 5.809 ( 1.463 1.042 -0.805) 1.968 5.898 ( -5.319 2.947 0.617) 6.112 5.949 ( -0.354 -0.718 0.385) 0.888 6.164 ( -1.676 -0.824 -0.180) 1.876 6.216 ( -1.160 3.528 -2.010) 4.223 6.307 ( -1.847 3.615 -0.282) 4.069 6.447 ( 0.315 -0.162 2.971) 2.992 6.527 ( 1.357 -2.192 -1.567) 3.017 ======================= Grid point 31 (26/105) ======================= q-point: ( 0.29 -0.04 -0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 2.396 0.080 1.063) 2.623 1.426 ( 0.967 2.841 -4.811) 5.670 1.622 ( 4.222 6.064 3.729) 8.277 1.719 ( -1.004 8.603 -1.110) 8.732 1.901 ( -6.952 -0.660 0.037) 6.984 2.070 ( 1.222 6.738 -0.068) 6.849 2.171 ( -0.683 6.076 3.002) 6.812 2.491 ( -0.180 0.705 -3.627) 3.700 2.962 ( 0.711 -8.058 1.488) 8.225 4.329 ( -1.223 -6.743 -0.734) 6.892 4.675 ( 1.294 -7.862 -0.856) 8.013 5.057 ( 3.289 1.422 1.364) 3.834 5.624 ( -0.349 -1.482 1.355) 2.038 5.793 ( -2.555 -0.420 0.111) 2.592 5.866 ( -1.903 2.559 -0.586) 3.243 5.980 ( 1.568 1.926 0.401) 2.515 6.148 ( -1.354 1.118 -0.546) 1.839 6.275 ( -0.616 1.836 -1.387) 2.382 6.323 ( -1.817 2.815 -0.518) 3.390 6.436 ( -0.157 -0.910 2.376) 2.549 6.555 ( 3.059 0.323 -1.297) 3.339 ======================= Grid point 32 (27/105) ======================= q-point: ( 0.29 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -1.887 -1.369 -2.984) 3.787 1.371 ( -7.827 3.937 2.196) 9.032 1.610 ( -5.029 -1.585 7.871) 9.474 1.858 ( 3.022 1.939 -1.425) 3.863 2.021 ( 0.401 9.653 -1.336) 9.753 2.224 ( 0.735 5.157 -2.191) 5.651 2.310 ( 1.568 4.638 2.257) 5.391 2.426 ( -3.042 -2.722 -1.621) 4.392 2.823 ( 1.206 -6.247 -0.286) 6.369 4.138 ( -5.325 -4.431 0.905) 6.986 4.632 ( 7.320 -4.330 -2.282) 8.806 5.126 ( 2.084 0.688 -0.259) 2.210 5.610 ( 1.058 -0.630 2.560) 2.841 5.765 ( -0.980 1.173 0.993) 1.822 5.883 ( -1.194 1.407 -0.174) 1.854 6.005 ( -1.545 0.081 -1.145) 1.924 6.140 ( -0.654 -0.703 0.764) 1.227 6.271 ( -0.141 1.161 -0.138) 1.178 6.343 ( -1.227 0.546 0.022) 1.343 6.421 ( 0.149 -0.158 1.091) 1.112 6.630 ( 2.142 1.525 -2.352) 3.528 ======================= Grid point 34 (28/105) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -13.058 2.485 1.232) 13.349 0.885 ( -14.708 -1.499 6.293) 16.068 1.478 ( -11.033 9.972 12.006) 19.113 1.840 ( 1.696 -5.663 -3.359) 6.799 2.009 ( -0.218 -1.739 -0.764) 1.912 2.173 ( -3.615 3.142 -1.478) 5.012 2.331 ( 3.501 0.268 0.503) 3.547 2.460 ( 0.468 -2.169 0.089) 2.221 2.858 ( 0.699 1.085 -2.833) 3.113 3.991 ( -2.271 2.539 1.377) 3.674 4.963 ( 8.888 -1.815 -1.231) 9.155 5.227 ( 3.122 -2.591 -5.071) 6.494 5.627 ( -1.247 0.313 -1.167) 1.737 5.727 ( -0.439 1.101 1.992) 2.318 5.859 ( -2.285 3.177 3.588) 5.309 5.937 ( -1.585 -0.840 0.486) 1.859 6.118 ( 0.732 0.203 1.201) 1.421 6.231 ( -1.708 -1.443 1.311) 2.592 6.313 ( -0.924 0.775 1.526) 1.945 6.432 ( 2.050 -1.320 -1.941) 3.117 6.695 ( 0.641 -1.039 -0.606) 1.363 ======================= Grid point 35 (29/105) ======================= q-point: ( 0.29 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -3.422 14.110 -0.322) 14.523 0.903 ( 2.350 14.286 6.585) 15.905 1.470 ( -9.586 9.735 12.103) 18.252 1.847 ( 4.981 -0.719 -2.382) 5.568 2.023 ( 2.969 0.022 -1.375) 3.272 2.163 ( -4.257 4.604 -2.364) 6.701 2.334 ( -0.448 -3.414 2.778) 4.424 2.454 ( 2.533 -1.320 -1.363) 3.165 2.857 ( -1.118 -0.767 -2.611) 2.942 3.987 ( -2.499 1.990 1.375) 3.478 4.972 ( 1.772 -8.469 -0.894) 8.699 5.220 ( 2.495 -3.147 -5.848) 7.094 5.646 ( 0.429 0.988 0.669) 1.268 5.718 ( -1.175 0.440 1.551) 1.995 5.824 ( -3.636 1.723 1.193) 4.197 5.956 ( 1.015 1.477 1.871) 2.590 6.134 ( -0.391 -0.125 1.713) 1.761 6.232 ( 1.491 2.543 0.838) 3.065 6.304 ( -0.906 0.210 1.022) 1.382 6.447 ( 1.254 -0.930 -1.645) 2.268 6.680 ( 1.097 -1.677 -0.417) 2.047 ======================= Grid point 36 (30/105) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( -0.448 21.264 -0.000) 21.269 0.460 ( -2.391 21.764 -0.000) 21.895 0.593 ( 1.709 28.984 -0.000) 29.034 1.965 ( 3.290 2.619 0.000) 4.205 1.976 ( -3.654 2.859 -0.000) 4.640 2.149 ( 0.257 -3.564 0.000) 3.573 2.415 ( 0.664 -4.231 0.000) 4.283 2.484 ( -0.572 1.538 -0.000) 1.641 2.901 ( 0.120 -0.990 0.000) 0.998 3.928 ( 0.019 0.505 -0.000) 0.505 5.161 ( -0.046 -6.690 0.000) 6.691 5.432 ( 0.018 -5.588 0.000) 5.588 5.606 ( 0.554 2.832 -0.000) 2.886 5.688 ( -0.319 -1.512 0.000) 1.546 5.697 ( -0.260 4.229 -0.000) 4.237 5.902 ( 0.001 1.582 -0.000) 1.582 6.172 ( 0.047 -1.877 0.000) 1.877 6.204 ( -0.430 1.902 -0.000) 1.949 6.221 ( 0.352 1.207 -0.000) 1.257 6.507 ( -0.334 -1.020 0.000) 1.074 6.672 ( 0.383 1.425 -0.000) 1.476 ======================= Grid point 37 (31/105) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -5.070 16.220 -0.000) 16.994 0.932 ( 11.191 14.398 -0.000) 18.236 1.287 ( 12.060 16.932 -0.000) 20.788 1.880 ( -5.833 -2.892 -0.000) 6.510 2.015 ( -1.904 0.274 -0.000) 1.923 2.183 ( 1.816 0.531 0.000) 1.892 2.330 ( 0.073 -0.892 0.000) 0.895 2.457 ( -3.285 -1.721 -0.000) 3.709 2.888 ( 1.079 -0.906 0.000) 1.409 3.975 ( 2.639 2.468 0.000) 3.613 4.978 ( -1.900 -7.704 0.000) 7.935 5.292 ( -1.936 -5.231 0.000) 5.578 5.647 ( 1.723 -1.114 0.000) 2.052 5.709 ( -0.114 3.158 -0.000) 3.161 5.801 ( 1.873 2.650 -0.000) 3.245 5.933 ( -0.304 1.876 -0.000) 1.901 6.100 ( -0.275 -2.860 0.000) 2.873 6.215 ( -1.373 1.469 -0.000) 2.011 6.297 ( 1.492 2.296 -0.000) 2.738 6.455 ( -1.583 -2.291 0.000) 2.785 6.703 ( -0.496 1.498 -0.000) 1.577 ======================= Grid point 38 (32/105) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -3.434 10.975 -0.000) 11.500 1.346 ( 7.186 8.578 -0.000) 11.190 1.590 ( 3.200 -2.952 0.000) 4.354 1.729 ( -7.143 4.008 -0.000) 8.191 1.947 ( -5.359 -1.472 -0.000) 5.558 2.078 ( -2.308 -5.677 0.000) 6.128 2.238 ( -8.465 -4.699 -0.000) 9.682 2.485 ( 4.248 4.655 -0.000) 6.302 2.918 ( 2.306 0.459 0.000) 2.351 4.143 ( 6.213 5.409 0.000) 8.238 4.865 ( 3.044 -3.629 0.000) 4.737 5.172 ( -0.762 -4.288 0.000) 4.355 5.671 ( 2.619 -1.041 0.000) 2.818 5.717 ( -5.251 1.940 -0.000) 5.598 5.802 ( -0.745 -1.436 0.000) 1.618 5.983 ( 0.367 3.558 -0.000) 3.577 6.097 ( 1.642 -0.497 0.000) 1.715 6.236 ( -0.986 1.246 -0.000) 1.589 6.306 ( -1.431 -0.407 -0.000) 1.488 6.378 ( -0.989 -2.078 0.000) 2.301 6.708 ( -0.670 0.137 -0.000) 0.684 ======================= Grid point 39 (33/105) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -1.841 5.046 -0.000) 5.371 1.471 ( -3.669 0.187 -0.000) 3.673 1.552 ( -1.627 0.031 -0.000) 1.627 1.639 ( -8.575 -3.623 -0.000) 9.309 1.694 ( -4.269 -4.019 -0.000) 5.863 1.965 ( -4.187 0.268 -0.000) 4.196 2.071 ( -1.346 -0.405 -0.000) 1.406 2.598 ( 1.034 0.390 0.000) 1.105 3.008 ( 3.785 2.370 0.000) 4.465 4.381 ( 6.331 4.618 0.000) 7.836 4.946 ( 7.147 -0.264 0.000) 7.152 5.092 ( 1.248 -4.379 0.000) 4.553 5.606 ( -4.414 0.257 -0.000) 4.422 5.726 ( 0.296 1.366 -0.000) 1.398 5.799 ( 1.500 0.991 0.000) 1.798 6.049 ( -4.390 -0.673 -0.000) 4.442 6.083 ( 1.332 1.557 -0.000) 2.049 6.152 ( -3.147 0.696 -0.000) 3.223 6.290 ( -2.385 -3.364 0.000) 4.124 6.362 ( 1.651 1.779 -0.000) 2.427 6.679 ( -0.459 -1.831 0.000) 1.888 ======================= Grid point 40 (34/105) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -2.096 2.852 -0.000) 3.540 1.364 ( 1.993 -0.997 0.000) 2.229 1.441 ( -1.274 0.419 -0.000) 1.341 1.508 ( -5.516 3.309 -0.000) 6.432 1.727 ( -1.729 4.301 -0.000) 4.636 1.902 ( -3.273 2.759 -0.000) 4.281 2.085 ( 0.430 -0.826 0.000) 0.931 2.588 ( 0.787 -1.093 0.000) 1.346 3.086 ( 0.676 -0.627 0.000) 0.922 4.504 ( 0.957 -0.937 0.000) 1.339 5.008 ( 1.825 -2.923 0.000) 3.446 5.083 ( 6.062 -4.885 0.000) 7.786 5.578 ( -2.599 3.285 -0.000) 4.189 5.724 ( -2.220 1.726 -0.000) 2.812 5.867 ( 1.566 -0.382 0.000) 1.612 5.939 ( -1.282 -0.609 -0.000) 1.420 6.105 ( -2.769 0.132 -0.000) 2.772 6.170 ( -0.862 3.655 -0.000) 3.755 6.207 ( -0.023 0.517 -0.000) 0.518 6.402 ( -0.031 0.397 -0.000) 0.398 6.644 ( 1.204 -1.720 0.000) 2.099 ======================= Grid point 42 (35/105) ======================= q-point: ( 0.06 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -5.510 3.126 -0.000) 6.335 1.422 ( -2.538 -0.037 -0.000) 2.538 1.564 ( 5.607 2.503 0.000) 6.141 1.612 ( 3.672 9.389 -0.000) 10.081 1.758 ( 0.022 5.862 -0.000) 5.862 1.975 ( 0.605 5.983 -0.000) 6.013 2.047 ( 0.398 -0.631 0.000) 0.746 2.589 ( -0.003 -1.683 0.000) 1.683 3.009 ( -2.459 -3.761 0.000) 4.493 4.378 ( -4.790 -6.536 0.000) 8.103 4.935 ( 1.452 -7.213 0.000) 7.358 5.118 ( 3.342 -0.101 0.000) 3.344 5.579 ( -1.258 1.547 -0.000) 1.994 5.742 ( -0.536 0.931 -0.000) 1.075 5.816 ( -1.834 -0.733 -0.000) 1.975 5.986 ( 1.488 0.802 0.000) 1.690 6.094 ( 1.507 2.788 -0.000) 3.169 6.179 ( -3.285 2.081 -0.000) 3.889 6.301 ( 2.886 3.219 -0.000) 4.324 6.375 ( -2.197 -0.698 -0.000) 2.305 6.662 ( 2.359 -0.687 0.000) 2.457 ======================= Grid point 43 (36/105) ======================= q-point: ( 0.06 -0.06 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -12.268 4.703 -0.000) 13.139 1.324 ( -5.863 -6.407 0.000) 8.685 1.566 ( 1.069 -5.125 0.000) 5.235 1.756 ( -3.201 7.380 -0.000) 8.044 1.938 ( 1.599 4.582 -0.000) 4.853 2.131 ( 3.943 3.745 0.000) 5.437 2.206 ( 5.210 8.355 -0.000) 9.846 2.476 ( -3.845 -4.494 0.000) 5.915 2.914 ( -0.430 -2.606 0.000) 2.641 4.135 ( -5.106 -6.509 0.000) 8.273 4.871 ( 3.682 -2.696 0.000) 4.564 5.190 ( 3.050 1.155 0.000) 3.261 5.621 ( 2.802 0.016 0.000) 2.802 5.715 ( -1.199 -0.456 -0.000) 1.283 5.830 ( 0.015 2.130 -0.000) 2.130 5.968 ( -2.185 0.131 -0.000) 2.189 6.120 ( -1.617 -1.124 -0.000) 1.969 6.238 ( 0.738 2.503 -0.000) 2.610 6.310 ( -1.348 0.187 -0.000) 1.361 6.397 ( 1.302 2.077 -0.000) 2.451 6.684 ( 0.871 -0.449 0.000) 0.980 ======================= Grid point 44 (37/105) ======================= q-point: ( 0.06 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -17.170 5.601 -0.000) 18.060 0.941 ( -14.371 -10.664 -0.000) 17.895 1.264 ( -15.527 -12.680 -0.000) 20.047 1.876 ( 2.095 4.902 -0.000) 5.331 2.041 ( 0.869 4.140 -0.000) 4.230 2.191 ( -5.494 -4.480 -0.000) 7.089 2.294 ( 5.307 1.322 0.000) 5.469 2.470 ( 1.113 3.096 -0.000) 3.290 2.884 ( 1.148 -1.156 0.000) 1.629 3.972 ( -2.191 -2.601 0.000) 3.401 4.983 ( 7.391 1.884 0.000) 7.627 5.296 ( 4.823 1.866 0.000) 5.172 5.649 ( 1.276 -1.536 0.000) 1.997 5.681 ( -1.358 -0.236 -0.000) 1.378 5.811 ( -3.352 -1.650 -0.000) 3.737 5.937 ( -1.991 0.447 -0.000) 2.041 6.105 ( 2.354 0.230 0.000) 2.365 6.227 ( -2.522 1.519 -0.000) 2.944 6.292 ( -1.732 -1.748 0.000) 2.461 6.467 ( 1.729 1.655 0.000) 2.393 6.686 ( -0.654 0.433 -0.000) 0.785 ======================= Grid point 46 (38/105) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.833 -8.588 -12.075) 14.841 0.695 ( 0.219 -16.588 -15.188) 22.492 0.949 ( 0.395 -20.025 -21.519) 29.398 1.924 ( -0.419 -1.237 3.243) 3.496 1.952 ( 0.579 -3.886 2.580) 4.701 2.119 ( -0.152 2.940 2.721) 4.009 2.401 ( -0.253 2.800 1.641) 3.255 2.462 ( 0.229 -2.010 1.998) 2.844 2.902 ( -0.034 4.143 2.642) 4.914 3.954 ( -0.018 -0.063 -2.033) 2.034 5.168 ( 0.113 7.537 0.029) 7.538 5.335 ( -0.282 4.375 6.390) 7.750 5.597 ( 1.673 -2.460 0.826) 3.088 5.647 ( -1.553 -5.703 0.625) 5.944 5.807 ( -0.432 3.679 -5.751) 6.841 5.928 ( 0.584 -1.227 -2.168) 2.558 6.077 ( 0.061 -4.937 1.361) 5.122 6.221 ( -0.034 -1.808 -0.668) 1.928 6.245 ( -0.090 -3.126 -1.038) 3.295 6.473 ( 0.068 0.551 2.680) 2.736 6.796 ( -0.088 8.283 -4.923) 9.636 ======================= Grid point 49 (39/105) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 11.787 -4.702 -4.755) 13.552 1.234 ( 8.048 7.872 6.119) 12.813 1.587 ( -1.791 -0.845 -0.847) 2.154 1.750 ( 1.101 -5.901 -0.369) 6.014 1.945 ( -1.003 -4.770 -0.208) 4.878 2.168 ( -6.456 -2.893 -1.666) 7.268 2.257 ( -3.260 -7.154 -4.854) 9.239 2.432 ( 2.674 3.265 3.731) 5.633 2.924 ( 1.832 4.475 -0.653) 4.879 4.152 ( 5.221 6.741 -1.586) 8.673 4.842 ( -4.376 2.582 2.319) 5.586 5.137 ( -1.235 -1.531 4.155) 4.597 5.635 ( -0.957 -0.628 -1.146) 1.620 5.740 ( 0.101 0.799 -1.450) 1.659 5.868 ( -1.375 -1.233 -3.282) 3.766 5.966 ( 1.832 0.204 0.293) 1.866 6.137 ( 0.709 -0.098 -1.504) 1.666 6.230 ( -1.186 -2.963 0.665) 3.260 6.314 ( 1.643 0.620 -0.315) 1.785 6.403 ( -0.212 -1.924 -0.749) 2.076 6.650 ( -1.246 0.286 2.897) 3.167 ======================= Grid point 50 (40/105) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 6.162 -2.121 -5.624) 8.608 1.411 ( 1.216 2.222 2.030) 3.246 1.536 ( -1.316 -4.982 3.034) 5.980 1.622 ( -4.652 -6.422 -2.254) 8.244 1.767 ( 0.197 -4.242 -0.621) 4.292 1.966 ( -1.446 -4.832 0.543) 5.073 2.083 ( -2.281 -4.251 -3.481) 5.950 2.483 ( -0.520 -0.521 7.902) 7.936 3.074 ( 2.407 5.191 -4.156) 7.072 4.402 ( 4.579 7.044 -1.995) 8.635 4.896 ( -1.565 7.299 2.946) 8.025 5.100 ( -1.307 -0.320 1.549) 2.052 5.598 ( 0.517 -1.756 -1.353) 2.276 5.753 ( 0.101 -1.140 -0.991) 1.514 5.828 ( 0.740 0.545 -1.015) 1.370 5.979 ( -1.411 -0.870 0.512) 1.735 6.104 ( -0.782 -1.710 -0.407) 1.924 6.174 ( 2.689 -2.549 0.097) 3.706 6.290 ( -2.605 -2.829 0.853) 3.939 6.414 ( 2.265 0.441 -3.305) 4.031 6.625 ( -2.237 0.640 3.259) 4.005 ======================= Grid point 51 (41/105) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.662 -1.678 -7.247) 7.468 1.364 ( -2.863 2.465 0.651) 3.833 1.431 ( 1.517 -0.926 0.436) 1.830 1.530 ( 6.316 -4.025 -1.057) 7.564 1.762 ( -0.311 -2.787 -2.748) 3.927 1.920 ( 4.388 -3.326 -2.401) 6.007 2.032 ( 0.357 -0.066 4.239) 4.255 2.453 ( 0.321 -0.103 9.667) 9.673 3.159 ( -1.469 1.433 -4.456) 4.906 4.532 ( -1.600 1.596 -2.041) 3.045 4.982 ( -3.329 4.205 1.944) 5.705 5.068 ( -3.227 2.251 0.985) 4.056 5.584 ( 2.108 -2.607 -0.375) 3.374 5.728 ( 2.183 -1.656 -0.295) 2.756 5.866 ( -1.058 0.504 0.128) 1.179 5.948 ( 0.542 0.475 -0.791) 1.071 6.118 ( 2.261 0.211 -0.473) 2.319 6.148 ( 0.511 -3.106 1.320) 3.414 6.211 ( 0.698 -1.090 -0.289) 1.327 6.440 ( 0.126 -0.522 -3.365) 3.407 6.609 ( -1.138 1.611 3.106) 3.680 ======================= Grid point 53 (42/105) ======================= q-point: (-0.18 -0.07 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.707 -5.253 -5.355) 7.535 1.461 ( 0.202 -0.851 2.326) 2.485 1.564 ( 6.616 -1.558 1.787) 7.028 1.590 ( 3.110 3.226 0.129) 4.483 1.732 ( 4.789 3.956 -2.882) 6.848 1.959 ( 3.327 0.684 0.347) 3.414 2.100 ( 5.277 2.075 -2.896) 6.367 2.491 ( 1.109 0.321 8.054) 8.137 3.073 ( -5.254 -2.377 -4.154) 7.107 4.405 ( -6.816 -4.425 -2.013) 8.372 4.900 ( -7.469 0.767 3.447) 8.262 5.084 ( -0.268 2.074 0.732) 2.216 5.617 ( 3.441 0.042 -0.765) 3.525 5.749 ( 1.502 -0.534 -1.540) 2.216 5.809 ( -2.275 -0.479 -1.045) 2.549 6.016 ( 2.730 0.365 1.995) 3.401 6.093 ( -0.466 -0.039 -0.329) 0.571 6.165 ( 3.429 -1.533 -0.999) 3.887 6.285 ( 2.641 3.091 0.484) 4.094 6.397 ( -1.842 -2.020 -3.135) 4.159 6.642 ( 0.530 1.776 3.253) 3.744 ======================= Grid point 54 (43/105) ======================= q-point: (-0.18 -0.07 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 3.905 -10.302 -5.176) 12.172 1.253 ( -7.811 -9.765 6.325) 14.013 1.627 ( 1.980 1.894 -1.930) 3.351 1.710 ( 5.695 -1.380 0.833) 5.918 1.947 ( 4.515 1.026 -0.168) 4.633 2.128 ( 2.426 8.112 -2.881) 8.944 2.276 ( 5.986 2.341 -2.970) 7.080 2.451 ( -1.791 -3.056 2.689) 4.447 2.924 ( -4.378 -1.768 -0.421) 4.741 4.161 ( -6.433 -5.553 -1.617) 8.651 4.831 ( -3.072 4.522 2.769) 6.128 5.134 ( 1.651 1.976 3.065) 4.003 5.649 ( 0.189 -0.686 0.683) 0.986 5.756 ( 0.135 -1.046 -1.597) 1.914 5.841 ( 1.582 3.462 -3.460) 5.144 5.989 ( -0.026 -2.788 -0.322) 2.807 6.113 ( -0.759 0.597 -1.421) 1.718 6.235 ( 2.438 -0.143 0.037) 2.443 6.316 ( -0.164 -1.330 -0.991) 1.667 6.373 ( 0.714 1.953 0.339) 2.107 6.677 ( 0.894 0.166 2.759) 2.905 ======================= Grid point 56 (44/105) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -0.097 -8.302 -2.563) 8.689 1.434 ( 0.455 -5.935 -6.901) 9.114 1.714 ( -1.738 -2.309 -6.032) 6.689 1.909 ( -1.443 -0.780 1.338) 2.117 2.029 ( 4.238 -3.045 1.908) 5.556 2.137 ( -0.911 -5.402 2.956) 6.225 2.306 ( 1.431 0.910 -1.459) 2.237 2.447 ( -2.191 0.035 -0.096) 2.194 2.742 ( 0.323 0.624 4.009) 4.070 4.046 ( -0.340 -3.420 -2.204) 4.083 4.720 ( 0.695 10.933 2.273) 11.188 5.131 ( -0.844 0.752 2.874) 3.089 5.638 ( 1.568 -0.578 1.461) 2.220 5.761 ( -0.085 -0.457 -1.381) 1.457 5.886 ( -2.895 -2.032 -1.537) 3.856 6.006 ( 1.600 0.520 -2.042) 2.646 6.163 ( 0.708 -0.439 -1.092) 1.374 6.284 ( -0.208 0.590 0.662) 0.911 6.341 ( -1.257 -1.194 -0.779) 1.901 6.421 ( 2.036 0.354 -1.734) 2.698 6.625 ( -1.049 1.817 2.678) 3.402 ======================= Grid point 57 (45/105) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 4.562 -3.665 -9.526) 11.180 1.127 ( -9.467 -10.953 -11.646) 18.580 1.653 ( 0.498 -1.124 -2.588) 2.865 1.816 ( -2.383 -3.136 -1.269) 4.138 1.989 ( -1.308 -1.778 1.788) 2.841 2.095 ( 5.893 -4.962 3.448) 8.441 2.363 ( 1.987 1.977 1.247) 3.068 2.440 ( -0.336 -0.511 -1.104) 1.263 2.768 ( 2.013 -1.016 5.377) 5.831 4.026 ( 2.583 -2.073 -1.958) 3.848 4.944 ( -0.298 9.643 1.860) 9.825 5.098 ( -4.949 1.654 4.233) 6.719 5.659 ( -0.150 -2.035 -0.052) 2.041 5.730 ( 1.933 -1.124 0.101) 2.238 5.866 ( 2.511 0.858 -2.356) 3.548 6.011 ( -1.030 -1.218 -2.822) 3.242 6.156 ( 1.217 -1.694 -0.534) 2.153 6.262 ( -1.340 -2.273 -1.494) 3.032 6.317 ( 0.460 1.515 0.632) 1.705 6.417 ( -0.455 -1.859 0.415) 1.958 6.676 ( -2.640 5.954 -0.290) 6.520 ======================= Grid point 58 (46/105) ======================= q-point: (-0.42 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 3.321 -4.687 -8.839) 10.541 1.124 ( 11.231 9.691 -12.161) 19.182 1.694 ( 3.256 -0.861 -4.495) 5.616 1.770 ( 1.521 2.593 0.117) 3.009 1.976 ( 1.121 0.094 2.193) 2.465 2.112 ( 5.079 -4.654 3.755) 7.846 2.342 ( -3.522 -1.081 0.244) 3.692 2.463 ( 2.310 -0.499 -0.511) 2.418 2.765 ( 0.721 -1.982 5.571) 5.957 4.029 ( 2.385 -2.626 -1.967) 4.056 4.925 ( -10.054 0.809 2.353) 10.357 5.123 ( -1.194 4.666 3.566) 5.993 5.606 ( 0.751 -1.279 0.888) 1.728 5.776 ( 1.184 -0.806 -1.939) 2.410 5.903 ( 1.582 -2.115 -0.566) 2.702 5.979 ( 0.173 0.259 -3.079) 3.095 6.138 ( 0.769 -0.557 -0.711) 1.186 6.257 ( 1.659 0.794 -0.703) 1.969 6.356 ( 0.951 -0.703 -1.860) 2.204 6.385 ( -0.572 1.240 1.743) 2.214 6.687 ( -4.912 2.472 -0.041) 5.499 ======================= Grid point 61 (47/105) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -4.260 2.501 0.439) 4.960 1.332 ( -5.210 -3.172 1.079) 6.194 1.675 ( -5.105 -8.272 -1.745) 9.876 1.709 ( 0.968 -6.564 0.762) 6.679 1.893 ( 8.223 -1.966 1.671) 8.618 2.029 ( 1.133 -5.532 0.960) 5.728 2.275 ( 0.157 -4.499 -2.917) 5.364 2.418 ( 1.141 -3.237 0.966) 3.566 2.980 ( -1.428 8.810 0.201) 8.927 4.301 ( -2.453 7.522 1.790) 8.111 4.684 ( 2.034 7.077 -1.927) 7.611 5.083 ( -0.564 -1.405 -0.759) 1.694 5.652 ( -0.394 0.039 -0.888) 0.973 5.797 ( 0.202 0.624 -0.153) 0.673 5.837 ( 1.374 -2.589 2.094) 3.602 5.999 ( -0.072 -0.810 -1.246) 1.488 6.124 ( 1.293 -0.942 1.302) 2.062 6.251 ( -1.051 -2.787 0.668) 3.053 6.320 ( 1.750 -2.028 -0.191) 2.685 6.433 ( -3.350 2.291 2.868) 4.970 6.576 ( 1.729 -1.547 -3.441) 4.150 ======================= Grid point 62 (48/105) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -3.478 4.648 6.503) 8.717 1.241 ( -5.860 4.438 -5.829) 9.381 1.513 ( 2.183 -3.372 -1.175) 4.185 1.705 ( 3.851 -1.096 2.446) 4.692 1.887 ( 2.872 -4.713 1.987) 5.866 2.071 ( 7.268 -6.062 0.399) 9.473 2.225 ( 4.491 -4.275 -2.785) 6.797 2.370 ( 1.181 -2.029 0.723) 2.456 3.059 ( -5.291 5.382 0.811) 7.591 4.349 ( -6.975 6.472 3.012) 9.980 4.827 ( -0.994 2.309 -2.311) 3.415 5.030 ( -1.152 0.240 -3.580) 3.768 5.637 ( 0.479 -0.780 0.504) 1.045 5.785 ( -0.394 -0.441 1.281) 1.411 5.888 ( 4.204 -1.691 2.014) 4.959 5.969 ( -0.785 -0.413 -1.255) 1.537 6.151 ( 1.268 0.126 1.284) 1.808 6.170 ( 1.651 -3.148 1.182) 3.746 6.314 ( 1.316 -2.044 -0.777) 2.552 6.437 ( -1.328 3.520 3.277) 4.989 6.568 ( 0.198 -1.683 -4.515) 4.823 ======================= Grid point 63 (49/105) ======================= q-point: ( 0.58 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( -3.613 3.235 -2.583) 5.495 1.334 ( 4.831 6.147 4.685) 9.115 1.601 ( 6.447 4.436 -1.433) 7.956 1.779 ( 6.159 -0.342 -0.276) 6.175 1.891 ( 3.632 -7.206 2.741) 8.523 2.037 ( 6.107 -3.005 -2.122) 7.129 2.281 ( 4.816 -0.642 -1.638) 5.128 2.402 ( 2.319 0.309 1.966) 3.056 2.982 ( -8.723 1.268 0.139) 8.816 4.291 ( -7.760 3.155 1.583) 8.525 4.700 ( -6.837 -3.363 -1.102) 7.698 5.073 ( 1.163 1.498 -2.245) 2.939 5.657 ( 1.048 -0.261 1.161) 1.586 5.767 ( -0.352 1.230 -0.217) 1.297 5.877 ( 1.175 -3.413 1.053) 3.760 5.985 ( 0.651 1.262 0.223) 1.438 6.132 ( 1.576 -2.159 0.420) 2.705 6.241 ( 2.134 1.950 0.464) 2.928 6.313 ( 1.925 -0.782 -0.603) 2.164 6.477 ( -1.807 -0.085 0.723) 1.948 6.543 ( 1.602 0.547 -1.498) 2.260 ======================= Grid point 65 (50/105) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.377 3.300 -4.807) 5.843 1.416 ( -1.192 5.716 4.749) 7.526 1.588 ( 0.945 4.786 9.426) 10.613 1.882 ( 0.752 -5.269 0.040) 5.322 2.140 ( -1.562 4.737 -2.080) 5.405 2.269 ( 0.042 1.363 -1.814) 2.269 2.309 ( -1.036 1.059 -1.978) 2.471 2.440 ( 1.608 -0.216 0.219) 1.637 2.750 ( 0.146 -3.141 -0.795) 3.243 4.094 ( 0.130 5.016 0.838) 5.087 4.588 ( -0.060 -7.739 -2.271) 8.066 5.128 ( -0.546 -2.531 0.686) 2.678 5.608 ( 0.512 -0.747 2.434) 2.597 5.790 ( 1.159 0.589 0.404) 1.361 5.900 ( -0.140 1.741 -1.191) 2.114 5.998 ( -0.415 1.771 -1.001) 2.076 6.125 ( -0.585 1.474 2.220) 2.728 6.278 ( -0.041 -0.645 -0.179) 0.671 6.352 ( 0.349 1.308 0.430) 1.420 6.406 ( -1.502 -0.333 0.044) 1.539 6.659 ( 1.075 -2.161 -2.193) 3.261 ======================= Grid point 66 (51/105) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.095 -2.271 -3.219) 3.940 1.480 ( -1.579 2.874 -0.497) 3.316 1.689 ( -3.476 0.250 3.440) 4.897 1.775 ( -0.719 -1.299 5.326) 5.529 2.034 ( -6.854 -1.523 -4.542) 8.362 2.184 ( -7.321 2.243 -2.002) 7.915 2.286 ( -4.886 -2.675 2.734) 6.205 2.490 ( 2.631 1.090 -2.356) 3.696 2.795 ( 8.329 -2.013 0.688) 8.596 4.194 ( 4.515 -0.411 -1.046) 4.653 4.587 ( 4.852 2.676 -0.734) 5.589 5.050 ( -2.017 -2.621 2.543) 4.172 5.636 ( 2.308 0.701 1.669) 2.933 5.774 ( -1.836 -1.388 0.617) 2.383 5.907 ( -0.317 0.613 -1.370) 1.534 6.028 ( -1.416 2.205 -1.560) 3.050 6.172 ( 0.617 2.627 -0.541) 2.752 6.255 ( -0.223 -1.641 0.251) 1.675 6.353 ( -1.452 -0.310 -0.365) 1.529 6.410 ( -0.835 3.868 2.125) 4.491 6.600 ( -0.653 -4.158 -1.575) 4.494 ======================= Grid point 67 (52/105) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.747 0.119 -5.039) 5.096 1.307 ( -7.398 -6.606 -5.956) 11.569 1.550 ( -4.169 -0.782 1.517) 4.505 1.778 ( -2.460 2.910 2.716) 4.679 1.966 ( -0.083 -1.455 -1.843) 2.350 2.130 ( -3.631 2.783 2.777) 5.352 2.193 ( -4.111 4.140 3.227) 6.667 2.489 ( -1.231 -1.138 -2.265) 2.818 2.917 ( 8.293 -4.100 0.673) 9.276 4.265 ( 7.587 -4.720 -2.474) 9.272 4.774 ( 2.629 5.596 -0.159) 6.185 4.951 ( -2.102 -2.813 3.343) 4.848 5.665 ( -1.588 -0.681 0.156) 1.735 5.757 ( 2.870 1.395 0.521) 3.233 5.933 ( 1.504 0.347 -0.266) 1.566 6.007 ( -4.467 1.550 -0.924) 4.818 6.195 ( -1.450 -1.707 -0.511) 2.297 6.238 ( -0.114 2.427 -0.776) 2.551 6.326 ( -0.465 0.450 -0.750) 0.991 6.457 ( -1.747 0.655 1.878) 2.648 6.520 ( -0.388 -0.070 -0.783) 0.877 ======================= Grid point 68 (53/105) ======================= q-point: (-0.65 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 0.237 -1.025 -4.726) 4.842 1.329 ( 6.395 7.371 -6.388) 11.663 1.564 ( 1.385 5.276 2.239) 5.896 1.770 ( -2.698 3.155 -0.287) 4.161 1.971 ( 0.283 -0.991 1.010) 1.443 2.096 ( -2.740 1.914 3.579) 4.897 2.209 ( -3.653 4.900 0.965) 6.187 2.486 ( 0.599 1.572 -0.962) 1.938 2.916 ( 4.154 -8.413 0.459) 9.394 4.279 ( 5.528 -7.152 -2.696) 9.433 4.729 ( -6.191 -3.416 0.905) 7.128 4.993 ( 3.057 3.184 2.373) 5.012 5.626 ( -0.038 -1.763 0.628) 1.871 5.824 ( -0.094 0.097 -1.402) 1.409 5.917 ( -1.754 0.485 -0.121) 1.824 5.971 ( -1.979 1.758 1.309) 2.953 6.164 ( -0.027 0.512 -0.377) 0.636 6.270 ( 0.070 1.451 -0.968) 1.746 6.364 ( -0.036 1.943 -1.246) 2.308 6.422 ( 0.650 -1.087 -1.453) 1.927 6.530 ( -1.469 1.876 2.210) 3.250 ======================= Grid point 69 (54/105) ======================= q-point: ( 0.35 -0.10 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 2.830 -0.279 -3.012) 4.142 1.476 ( -2.854 2.298 -1.017) 3.803 1.706 ( -1.090 2.135 7.445) 7.822 1.810 ( -1.434 -1.302 1.566) 2.490 1.991 ( 3.340 11.157 -4.739) 12.573 2.184 ( 2.400 4.386 0.365) 5.013 2.288 ( 0.651 5.366 -0.882) 5.477 2.488 ( -2.543 -1.204 -0.578) 2.872 2.791 ( 2.201 -8.666 0.586) 8.960 4.211 ( -0.379 -4.937 -1.344) 5.130 4.557 ( -1.393 -3.853 -0.063) 4.097 5.085 ( 1.992 0.997 1.691) 2.797 5.597 ( 0.411 -0.866 2.145) 2.350 5.781 ( -0.950 -0.363 0.072) 1.020 5.919 ( -2.325 2.170 -0.540) 3.226 6.012 ( 1.092 1.285 -0.716) 1.832 6.158 ( -1.218 -0.079 -0.694) 1.404 6.284 ( -0.431 -0.598 -0.286) 0.791 6.364 ( -1.265 1.149 -0.715) 1.853 6.421 ( -0.404 -0.236 0.441) 0.643 6.580 ( 2.622 1.666 -0.110) 3.108 ======================= Grid point 72 (55/105) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -3.668 4.432 6.493) 8.675 1.044 ( -10.892 10.569 -5.506) 16.145 1.610 ( -4.380 2.288 5.526) 7.413 1.748 ( 4.687 -2.440 -1.338) 5.451 1.966 ( 1.921 -1.827 -0.120) 2.654 2.227 ( -0.258 1.014 1.446) 1.785 2.324 ( 2.491 -1.909 2.223) 3.845 2.406 ( 0.081 -1.694 -0.652) 1.817 2.888 ( -1.860 1.783 -1.662) 3.066 4.059 ( -4.621 4.235 1.370) 6.416 4.915 ( 3.872 -3.088 -1.288) 5.117 5.173 ( 2.117 -2.508 -5.784) 6.650 5.640 ( -0.083 0.506 -0.529) 0.737 5.741 ( -0.889 0.115 1.889) 2.091 5.888 ( -0.503 -0.203 4.428) 4.461 5.937 ( -0.946 0.894 -0.033) 1.302 6.127 ( 0.845 0.497 1.884) 2.124 6.225 ( -0.580 0.900 1.172) 1.587 6.309 ( 0.231 -0.799 -0.112) 0.839 6.412 ( 2.042 -0.670 -0.882) 2.324 6.672 ( -0.238 -1.131 -1.818) 2.155 ======================= Grid point 74 (56/105) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -0.250 17.709 -0.000) 17.710 0.856 ( -2.371 18.322 -0.000) 18.475 1.103 ( 1.918 21.871 -0.000) 21.955 1.946 ( 1.020 -3.626 0.000) 3.767 2.053 ( -3.181 3.718 -0.000) 4.893 2.148 ( 1.405 3.264 -0.000) 3.554 2.318 ( 0.980 -4.182 0.000) 4.296 2.498 ( -0.468 -0.353 -0.000) 0.586 2.872 ( 0.227 -1.956 0.000) 1.969 3.947 ( 0.128 1.496 -0.000) 1.501 5.000 ( -0.207 -9.361 0.000) 9.363 5.314 ( -0.111 -6.058 0.000) 6.059 5.629 ( -0.131 -1.410 0.000) 1.416 5.691 ( 1.288 2.947 -0.000) 3.217 5.785 ( -0.560 4.457 -0.000) 4.492 5.940 ( -0.227 2.226 -0.000) 2.238 6.106 ( -0.182 -3.870 0.000) 3.874 6.252 ( -2.087 1.967 -0.000) 2.868 6.262 ( 1.861 2.964 -0.000) 3.500 6.478 ( -0.525 -1.884 0.000) 1.955 6.703 ( 0.731 1.416 -0.000) 1.593 ======================= Grid point 75 (57/105) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -8.113 13.126 -0.000) 15.431 1.191 ( 7.351 11.938 -0.000) 14.020 1.491 ( 6.294 2.748 0.000) 6.868 1.876 ( -6.405 4.498 -0.000) 7.827 2.022 ( -2.214 -3.392 0.000) 4.050 2.145 ( -4.162 0.960 -0.000) 4.271 2.367 ( -1.771 -0.390 -0.000) 1.814 2.419 ( -0.286 0.589 -0.000) 0.654 2.866 ( 2.887 -1.397 0.000) 3.207 4.039 ( 4.124 4.045 0.000) 5.777 4.818 ( 1.553 -8.277 0.000) 8.422 5.189 ( -0.914 -5.188 0.000) 5.268 5.620 ( 2.158 -1.206 0.000) 2.472 5.783 ( 0.036 3.562 -0.000) 3.562 5.830 ( -2.766 0.685 -0.000) 2.850 5.979 ( -0.094 2.536 -0.000) 2.537 6.059 ( 1.785 -0.645 0.000) 1.898 6.251 ( -1.296 1.965 -0.000) 2.354 6.330 ( -0.012 1.080 -0.000) 1.080 6.406 ( -1.984 -2.570 0.000) 3.247 6.721 ( -0.413 -0.013 -0.000) 0.413 ======================= Grid point 76 (58/105) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -5.039 6.651 -0.000) 8.345 1.491 ( 3.354 4.952 -0.000) 5.981 1.539 ( 0.662 0.825 -0.000) 1.057 1.797 ( -5.834 -6.571 0.000) 8.787 1.843 ( -9.891 1.704 -0.000) 10.037 2.058 ( -6.717 1.132 -0.000) 6.812 2.152 ( -6.010 -3.490 -0.000) 6.950 2.558 ( 3.094 2.347 0.000) 3.884 2.927 ( 4.427 0.595 0.000) 4.467 4.247 ( 6.885 4.885 0.000) 8.442 4.792 ( 7.643 -3.621 0.000) 8.457 5.080 ( -0.035 -4.928 0.000) 4.928 5.655 ( 1.812 -0.409 0.000) 1.858 5.732 ( -3.691 -0.377 -0.000) 3.710 5.819 ( -2.698 3.384 -0.000) 4.328 6.042 ( 2.272 0.107 0.000) 2.274 6.104 ( -1.117 3.389 -0.000) 3.569 6.247 ( -5.330 0.288 -0.000) 5.338 6.302 ( 1.092 -0.785 0.000) 1.345 6.350 ( -0.726 -0.245 -0.000) 0.766 6.687 ( -0.472 -2.388 0.000) 2.434 ======================= Grid point 77 (59/105) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -3.385 3.515 -0.000) 4.880 1.384 ( -3.903 -6.500 0.000) 7.582 1.514 ( -5.550 -4.514 -0.000) 7.154 1.614 ( -3.569 3.774 -0.000) 5.194 1.792 ( -6.230 9.887 -0.000) 11.687 1.999 ( -5.571 2.435 -0.000) 6.080 2.061 ( 1.370 -0.779 0.000) 1.576 2.577 ( 0.330 -2.257 0.000) 2.281 3.041 ( 3.905 0.610 0.000) 3.952 4.441 ( 5.194 1.333 0.000) 5.362 4.917 ( 9.042 -2.429 0.000) 9.363 4.985 ( 1.096 -6.072 0.000) 6.170 5.624 ( -2.247 1.309 -0.000) 2.600 5.774 ( 0.778 2.913 -0.000) 3.015 5.829 ( -1.486 2.252 -0.000) 2.698 5.987 ( -2.388 -2.770 0.000) 3.657 6.169 ( -3.140 1.519 -0.000) 3.488 6.190 ( -1.971 4.989 -0.000) 5.364 6.232 ( -2.110 -1.292 -0.000) 2.474 6.391 ( 1.226 1.074 0.000) 1.630 6.624 ( 0.708 -3.588 0.000) 3.658 ======================= Grid point 78 (60/105) ======================= q-point: ( 0.11 -0.11 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -2.370 3.559 -0.000) 4.275 1.403 ( 7.357 4.557 0.000) 8.654 1.493 ( 1.627 3.871 -0.000) 4.199 1.587 ( -5.437 5.679 -0.000) 7.863 1.835 ( -6.380 5.631 -0.000) 8.510 1.988 ( -1.461 4.646 -0.000) 4.870 2.055 ( -0.873 -0.486 -0.000) 0.999 2.565 ( 2.072 -1.224 0.000) 2.407 3.043 ( -0.588 -3.779 0.000) 3.824 4.446 ( -1.720 -4.691 0.000) 4.996 4.877 ( 3.658 -9.484 0.000) 10.165 5.027 ( 5.569 -0.515 0.000) 5.593 5.628 ( -1.954 0.750 -0.000) 2.093 5.770 ( -3.524 2.459 -0.000) 4.297 5.852 ( -0.999 -0.549 -0.000) 1.140 5.942 ( 1.533 1.044 0.000) 1.855 6.114 ( -2.481 1.366 -0.000) 2.832 6.248 ( 1.259 3.013 -0.000) 3.265 6.254 ( -3.108 4.391 -0.000) 5.379 6.405 ( -0.711 -0.203 -0.000) 0.739 6.604 ( 3.284 -2.083 0.000) 3.889 ======================= Grid point 79 (61/105) ======================= q-point: ( 0.11 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -5.741 5.258 -0.000) 7.784 1.412 ( -5.496 -0.946 -0.000) 5.576 1.558 ( -0.175 -3.057 0.000) 3.062 1.821 ( -0.637 11.488 -0.000) 11.505 1.855 ( 3.981 2.559 0.000) 4.732 2.099 ( 2.943 7.838 -0.000) 8.372 2.119 ( 0.040 7.065 -0.000) 7.065 2.535 ( -1.763 -3.727 0.000) 4.123 2.926 ( -0.855 -4.667 0.000) 4.744 4.241 ( -5.584 -6.887 0.000) 8.867 4.784 ( 5.126 -7.453 0.000) 9.046 5.121 ( 3.999 0.299 0.000) 4.010 5.592 ( -0.029 -0.333 0.000) 0.334 5.740 ( -1.674 -0.066 -0.000) 1.675 5.839 ( -1.012 2.190 -0.000) 2.412 6.004 ( -0.719 1.069 -0.000) 1.288 6.147 ( 0.161 1.189 -0.000) 1.199 6.224 ( -2.094 2.635 -0.000) 3.365 6.342 ( -0.023 0.566 -0.000) 0.567 6.380 ( -0.465 1.526 -0.000) 1.596 6.649 ( 2.827 -0.337 0.000) 2.847 ======================= Grid point 80 (62/105) ======================= q-point: ( 0.11 -0.11 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -13.592 7.381 -0.000) 15.467 1.193 ( -11.369 -5.728 -0.000) 12.730 1.444 ( -2.316 -6.608 0.000) 7.002 1.882 ( -3.607 4.824 -0.000) 6.023 2.021 ( 2.606 3.688 -0.000) 4.515 2.225 ( -0.281 5.200 -0.000) 5.207 2.289 ( -2.798 -1.604 -0.000) 3.225 2.436 ( 1.677 1.990 -0.000) 2.602 2.857 ( 1.503 -2.943 0.000) 3.304 4.030 ( -3.914 -3.864 -0.000) 5.500 4.826 ( 8.418 -1.743 0.000) 8.596 5.205 ( 4.358 0.375 0.000) 4.374 5.607 ( 2.116 -1.071 0.000) 2.372 5.722 ( -2.058 1.162 -0.000) 2.363 5.859 ( -1.453 0.810 -0.000) 1.664 5.980 ( -2.420 0.692 -0.000) 2.517 6.085 ( -0.794 -2.176 0.000) 2.317 6.277 ( -1.489 1.642 -0.000) 2.217 6.312 ( -0.944 -0.448 -0.000) 1.045 6.432 ( 1.647 1.272 0.000) 2.081 6.690 ( 0.505 1.155 -0.000) 1.261 ======================= Grid point 83 (63/105) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 0.000 -20.305) 20.305 0.458 ( 0.000 0.000 -20.305) 20.305 0.660 ( 0.000 0.000 -29.650) 29.650 1.906 ( -0.000 -0.000 2.415) 2.415 1.906 ( -0.000 -0.000 2.415) 2.415 2.172 ( -0.000 -0.000 4.266) 4.266 2.427 ( -0.000 -0.000 2.478) 2.478 2.427 ( -0.000 -0.000 2.478) 2.478 2.976 ( -0.000 -0.000 6.048) 6.048 3.955 ( 0.000 0.000 -2.362) 2.362 5.248 ( -0.000 -0.000 0.131) 0.131 5.398 ( -0.000 -0.000 5.959) 5.959 5.562 ( -0.000 -0.000 0.387) 0.387 5.562 ( -0.000 -0.000 0.387) 0.387 5.915 ( 0.000 0.000 -2.401) 2.401 5.915 ( 0.000 0.000 -2.401) 2.401 5.935 ( 0.000 0.000 -6.256) 6.256 6.202 ( 0.000 0.000 -0.619) 0.619 6.202 ( 0.000 0.000 -0.619) 0.619 6.478 ( -0.000 -0.000 2.763) 2.763 6.936 ( 0.000 0.000 -0.387) 0.387 ======================= Grid point 86 (64/105) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 5.264 3.740 -4.877) 8.092 1.386 ( 4.137 6.804 4.949) 9.376 1.547 ( -2.541 -2.033 2.770) 4.274 1.656 ( -1.549 -3.598 -1.378) 4.152 1.854 ( -5.121 -5.075 -1.129) 7.298 2.051 ( -5.829 -8.243 -1.162) 10.162 2.150 ( -5.009 -3.073 -5.215) 7.856 2.481 ( 0.871 1.505 6.279) 6.515 3.008 ( 4.040 3.971 -3.279) 6.546 4.291 ( 6.475 6.903 -2.017) 9.677 4.889 ( 2.217 1.820 2.790) 4.002 5.111 ( -0.588 -1.120 3.534) 3.754 5.622 ( -2.156 -0.489 -0.793) 2.349 5.754 ( -0.157 0.064 -1.825) 1.833 5.823 ( -0.191 -2.181 -2.886) 3.623 5.988 ( 0.052 1.776 0.319) 1.805 6.130 ( 0.937 -0.974 -0.355) 1.397 6.165 ( -3.776 -2.713 0.321) 4.661 6.330 ( -0.701 -0.265 0.407) 0.853 6.368 ( 1.544 -0.417 -2.355) 2.847 6.658 ( -1.152 0.059 3.193) 3.395 ======================= Grid point 87 (65/105) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 2.041 0.890 -7.057) 7.400 1.429 ( -1.090 -1.107 -0.296) 1.582 1.457 ( -4.497 -2.432 1.791) 5.418 1.498 ( -4.707 -4.378 -1.045) 6.513 1.736 ( 3.174 0.506 -3.750) 4.939 1.897 ( -2.326 -1.573 -0.593) 2.870 2.038 ( -1.194 -0.795 2.479) 2.864 2.465 ( -1.284 -1.070 9.896) 10.036 3.150 ( 2.366 2.327 -4.917) 5.932 4.511 ( 3.541 3.616 -2.527) 5.657 5.001 ( 1.847 2.421 2.109) 3.704 5.095 ( 0.515 -0.325 2.372) 2.449 5.566 ( -1.016 -0.950 -1.218) 1.849 5.721 ( -0.950 -1.043 -0.512) 1.500 5.858 ( 1.726 1.398 -0.366) 2.251 5.961 ( -1.902 -0.897 -0.118) 2.107 6.097 ( -0.172 1.189 -0.782) 1.433 6.136 ( 0.447 -1.208 0.493) 1.379 6.231 ( -2.432 -2.690 0.420) 3.651 6.427 ( 1.158 0.751 -3.247) 3.528 6.629 ( -0.857 -0.401 3.245) 3.380 ======================= Grid point 92 (66/105) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -0.327 -5.131 -10.622) 11.801 1.266 ( 0.083 -11.086 -11.013) 15.626 1.626 ( -1.141 -8.099 -11.732) 14.302 1.850 ( 1.674 -2.405 2.582) 3.905 1.958 ( 0.671 -4.846 3.125) 5.805 2.060 ( -1.054 -2.384 4.631) 5.315 2.330 ( 0.515 1.410 0.230) 1.519 2.445 ( -0.614 -0.642 1.297) 1.572 2.750 ( 0.102 0.627 6.178) 6.211 4.002 ( -0.133 -1.080 -1.785) 2.090 4.937 ( 0.586 10.450 2.928) 10.868 5.168 ( -0.925 3.381 2.610) 4.370 5.614 ( 2.459 -1.666 1.421) 3.293 5.748 ( -2.005 -2.676 -1.112) 3.524 5.854 ( -1.579 0.475 -2.733) 3.192 6.005 ( 1.584 -0.664 -2.795) 3.281 6.136 ( 0.380 -2.036 -0.511) 2.133 6.279 ( 0.785 -1.292 -0.519) 1.598 6.320 ( -1.730 -1.213 -0.309) 2.135 6.413 ( 0.883 -1.147 0.849) 1.678 6.709 ( -0.346 6.871 -0.797) 6.925 ======================= Grid point 93 (67/105) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 4.241 1.785 -16.424) 17.056 0.928 ( -0.672 -4.959 -14.633) 15.465 1.558 ( 9.555 -9.027 -14.056) 19.245 1.782 ( -2.120 0.927 4.184) 4.781 1.941 ( 3.680 -3.769 4.675) 7.043 2.033 ( 1.209 -0.636 3.454) 3.714 2.376 ( 0.503 -0.563 1.621) 1.788 2.415 ( 1.623 -1.568 2.030) 3.036 2.767 ( -0.805 0.786 7.172) 7.260 4.001 ( 0.658 -0.587 -1.558) 1.790 5.068 ( -3.377 2.620 5.621) 7.062 5.191 ( -6.129 7.289 -0.054) 9.524 5.601 ( -0.266 -3.187 0.264) 3.209 5.697 ( 5.749 -2.296 -0.211) 6.194 5.900 ( -0.504 1.876 -3.128) 3.682 5.979 ( -0.457 -1.409 -2.320) 2.753 6.119 ( 1.538 -1.951 -1.256) 2.784 6.233 ( 0.191 -0.221 -1.833) 1.856 6.316 ( 2.783 -1.996 -1.089) 3.594 6.394 ( -0.327 -0.109 3.534) 3.551 6.800 ( -5.594 5.731 -2.114) 8.283 ======================= Grid point 97 (68/105) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -5.197 -0.054 5.248) 7.386 1.340 ( -3.197 1.869 -6.323) 7.328 1.516 ( -2.121 -6.473 -1.340) 6.943 1.617 ( 4.261 -3.734 0.449) 5.683 1.812 ( 4.513 -4.712 3.936) 7.620 1.960 ( 2.547 -1.862 0.580) 3.208 2.153 ( 2.217 -7.580 -1.600) 8.058 2.353 ( 0.554 -3.075 -0.416) 3.152 3.130 ( -1.860 6.144 0.478) 6.437 4.450 ( -2.731 7.098 1.462) 7.744 4.836 ( -0.304 7.851 -1.594) 8.017 5.064 ( -1.441 -0.487 -0.988) 1.814 5.630 ( 0.669 -2.196 0.354) 2.323 5.771 ( 0.761 -2.491 0.426) 2.640 5.837 ( 0.889 1.736 1.017) 2.200 5.975 ( -0.046 -1.238 -1.646) 2.061 6.109 ( 1.614 -0.499 1.219) 2.083 6.186 ( -1.733 -3.346 0.960) 3.888 6.271 ( 2.364 -2.871 -0.660) 3.777 6.481 ( -2.659 2.332 3.724) 5.136 6.552 ( 1.565 -0.913 -4.235) 4.607 ======================= Grid point 98 (69/105) ======================= q-point: ( 0.64 -0.14 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 0.861 4.749 2.184) 5.298 1.314 ( -2.020 3.853 -2.917) 5.238 1.495 ( 4.117 1.311 -0.910) 4.416 1.665 ( 5.878 -4.316 0.840) 7.340 1.791 ( 4.392 -3.545 1.481) 5.835 1.963 ( 1.983 -3.086 0.533) 3.707 2.154 ( 7.711 -2.263 -0.679) 8.065 2.350 ( 2.725 -0.304 -0.053) 2.743 3.130 ( -6.098 1.826 0.413) 6.379 4.446 ( -7.405 2.951 1.465) 8.105 4.844 ( -7.319 -0.241 -1.014) 7.392 5.060 ( 0.193 1.780 -1.908) 2.617 5.621 ( 2.056 -0.323 0.618) 2.171 5.776 ( 1.233 -0.578 0.849) 1.605 5.845 ( 0.303 -1.831 0.134) 1.860 5.973 ( 0.707 0.329 -0.005) 0.779 6.108 ( 0.626 -1.656 0.656) 1.888 6.184 ( 3.139 1.887 0.724) 3.734 6.269 ( 2.623 -2.149 -1.065) 3.555 6.503 ( -0.773 2.794 4.200) 5.103 6.532 ( -0.381 -1.897 -4.679) 5.063 ======================= Grid point 101 (70/105) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 0.400 -2.469 -4.871) 5.476 1.504 ( -0.047 3.067 1.938) 3.629 1.711 ( -0.289 6.711 8.431) 10.780 1.789 ( -0.791 -3.623 1.239) 3.910 2.132 ( -0.173 -5.327 -2.943) 6.088 2.250 ( 1.684 -1.878 -3.586) 4.384 2.359 ( 0.768 1.711 -2.089) 2.808 2.442 ( -1.733 0.475 0.092) 1.800 2.690 ( 0.444 -2.870 1.705) 3.367 4.153 ( -0.556 -0.528 -1.297) 1.506 4.529 ( 0.883 3.207 -0.074) 3.327 5.085 ( -1.098 -1.814 2.265) 3.103 5.600 ( 1.175 -0.143 2.214) 2.510 5.783 ( 0.373 -0.494 0.213) 0.655 5.928 ( -1.168 0.604 -0.944) 1.619 6.035 ( 0.824 1.520 -2.241) 2.830 6.156 ( 0.336 1.487 0.427) 1.583 6.267 ( -0.909 -0.486 0.291) 1.071 6.369 ( -0.385 0.044 -0.327) 0.507 6.422 ( -0.134 2.663 0.105) 2.669 6.603 ( 0.511 -3.287 -0.513) 3.366 ======================= Grid point 102 (71/105) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 0.679 -1.081 -8.810) 8.902 1.467 ( -6.553 -3.764 -4.019) 8.559 1.642 ( -5.446 -2.251 2.746) 6.501 1.824 ( -1.354 2.719 5.068) 5.908 1.969 ( -1.196 -3.395 -0.657) 3.659 2.188 ( -1.573 -4.609 -0.650) 4.913 2.269 ( -4.481 2.762 0.674) 5.307 2.494 ( 1.462 -0.809 -0.736) 1.826 2.738 ( 8.774 -3.836 1.879) 9.758 4.139 ( 4.740 -4.055 -2.203) 6.615 4.720 ( 2.512 9.458 0.613) 9.805 5.014 ( -3.664 -0.714 2.808) 4.670 5.652 ( 2.999 0.663 1.461) 3.401 5.751 ( -2.101 -1.058 -0.020) 2.353 5.900 ( 1.034 -0.490 -1.155) 1.626 6.070 ( -1.585 1.376 -2.176) 3.023 6.196 ( 1.610 -0.911 -0.412) 1.895 6.238 ( -0.684 0.678 1.485) 1.770 6.337 ( -0.794 -1.355 -0.699) 1.719 6.493 ( -0.688 -1.030 -1.592) 2.017 6.542 ( -2.049 4.034 1.147) 4.667 ======================= Grid point 103 (72/105) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -2.886 -0.159 -9.329) 9.766 1.231 ( 1.143 2.065 -9.980) 10.256 1.565 ( -1.460 2.454 3.348) 4.400 1.811 ( -1.586 0.795 0.942) 2.009 1.953 ( 1.043 -0.283 0.457) 1.173 2.109 ( 0.968 -2.591 3.031) 4.103 2.290 ( -3.137 3.183 2.722) 5.233 2.473 ( 0.542 -0.148 0.841) 1.011 2.799 ( 7.559 -7.716 0.539) 10.815 4.158 ( 5.982 -5.509 -2.330) 8.460 4.872 ( -6.661 1.245 0.712) 6.814 4.949 ( 0.402 5.244 2.493) 5.820 5.636 ( -1.068 -2.241 0.255) 2.495 5.789 ( 3.413 1.607 0.008) 3.773 5.929 ( 0.158 -0.631 -0.464) 0.799 6.026 ( -2.329 0.249 -0.780) 2.469 6.168 ( -0.662 -0.932 -0.348) 1.195 6.265 ( 0.441 -0.274 0.048) 0.522 6.333 ( 2.039 1.426 -0.498) 2.538 6.418 ( -0.064 -2.318 -0.697) 2.422 6.604 ( -4.945 5.609 0.105) 7.478 ======================= Grid point 104 (73/105) ======================= q-point: (-0.60 -0.15 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 0.905 -0.200 -8.171) 8.223 1.473 ( 3.290 5.581 -4.465) 7.868 1.669 ( 2.262 5.043 4.515) 7.137 1.870 ( -0.183 4.968 0.542) 5.001 1.925 ( 0.873 -1.304 1.428) 2.122 2.128 ( 3.547 1.290 1.036) 3.913 2.292 ( -1.117 3.931 -1.695) 4.424 2.510 ( 0.437 -0.020 0.859) 0.964 2.730 ( 4.047 -9.472 1.590) 10.423 4.152 ( 4.691 -5.193 -2.323) 7.374 4.684 ( -9.678 -1.126 1.165) 9.813 5.056 ( 0.617 2.554 2.204) 3.429 5.591 ( 0.250 -1.238 1.368) 1.862 5.807 ( -1.488 -1.396 -1.073) 2.305 5.942 ( 1.751 0.517 -0.393) 1.867 5.997 ( -1.492 1.858 0.063) 2.384 6.173 ( 0.130 0.231 -0.795) 0.838 6.271 ( 1.371 -0.810 0.484) 1.665 6.373 ( 0.396 -0.598 -0.710) 1.009 6.441 ( 0.513 2.211 -2.846) 3.640 6.570 ( -3.560 1.556 2.030) 4.383 ======================= Grid point 110 (74/105) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 0.390 13.256 -0.000) 13.262 1.167 ( -3.225 13.113 -0.000) 13.504 1.379 ( 2.873 5.079 -0.000) 5.836 1.935 ( 0.426 2.870 -0.000) 2.901 2.057 ( -0.677 -1.894 0.000) 2.012 2.217 ( -3.528 3.935 -0.000) 5.285 2.318 ( 3.723 3.074 0.000) 4.828 2.468 ( -0.716 -2.488 0.000) 2.589 2.825 ( 0.406 -2.838 0.000) 2.867 3.994 ( 0.266 3.468 -0.000) 3.479 4.806 ( -0.271 -10.155 0.000) 10.159 5.204 ( -0.483 -5.065 0.000) 5.088 5.596 ( 0.234 -1.520 0.000) 1.538 5.755 ( 1.979 2.774 -0.000) 3.408 5.864 ( -0.450 3.485 -0.000) 3.514 5.984 ( -0.269 2.131 -0.000) 2.148 6.050 ( -0.991 -0.958 -0.000) 1.378 6.281 ( -1.414 0.854 -0.000) 1.652 6.315 ( 1.154 2.195 -0.000) 2.480 6.437 ( -0.791 -2.091 0.000) 2.236 6.716 ( 1.003 -0.294 0.000) 1.045 ======================= Grid point 111 (75/105) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -6.136 4.193 -0.000) 7.431 1.392 ( 5.503 7.941 -0.000) 9.661 1.506 ( 2.829 2.673 0.000) 3.892 1.863 ( -1.684 -7.668 0.000) 7.851 2.043 ( -9.551 7.142 -0.000) 11.926 2.211 ( -6.640 3.544 -0.000) 7.527 2.279 ( -6.884 -6.150 -0.000) 9.231 2.480 ( 4.512 3.119 0.000) 5.486 2.832 ( 5.148 -2.020 0.000) 5.530 4.131 ( 4.456 5.103 -0.000) 6.775 4.667 ( 4.742 -6.575 0.000) 8.106 5.093 ( -1.139 -4.494 0.000) 4.636 5.606 ( 2.297 -0.172 0.000) 2.304 5.791 ( -1.137 -1.406 0.000) 1.808 5.885 ( -3.407 3.594 -0.000) 4.953 6.012 ( 0.320 1.093 -0.000) 1.139 6.097 ( 1.448 4.106 -0.000) 4.354 6.278 ( 0.319 0.224 0.000) 0.390 6.339 ( -2.385 0.082 -0.000) 2.386 6.368 ( -1.561 -0.827 -0.000) 1.767 6.695 ( -0.143 -2.649 0.000) 2.653 ======================= Grid point 112 (76/105) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -3.704 2.970 -0.000) 4.748 1.478 ( -3.910 -4.737 0.000) 6.142 1.617 ( -2.601 -4.219 0.000) 4.957 1.647 ( -2.245 3.162 -0.000) 3.878 1.965 ( -10.165 7.791 -0.000) 12.807 2.037 ( -2.172 -2.540 0.000) 3.342 2.133 ( -6.175 0.675 -0.000) 6.212 2.566 ( 1.203 -1.575 0.000) 1.981 2.937 ( 6.657 0.011 0.000) 6.657 4.319 ( 6.689 1.793 0.000) 6.925 4.740 ( 8.443 -0.996 0.000) 8.501 4.986 ( -0.959 -4.559 0.000) 4.659 5.658 ( 0.297 0.504 -0.000) 0.585 5.730 ( 0.217 0.400 -0.000) 0.455 5.896 ( -2.892 3.638 -0.000) 4.647 6.014 ( -0.900 -1.319 0.000) 1.597 6.196 ( -0.159 3.712 -0.000) 3.715 6.250 ( -1.682 -1.492 -0.000) 2.248 6.291 ( -4.531 2.535 -0.000) 5.192 6.363 ( 1.066 1.110 -0.000) 1.539 6.618 ( -0.038 -4.429 0.000) 4.430 ======================= Grid point 113 (77/105) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -3.843 3.598 -0.000) 5.265 1.314 ( 0.699 0.415 0.000) 0.813 1.474 ( -0.884 0.958 -0.000) 1.303 1.683 ( -3.107 3.352 -0.000) 4.570 1.991 ( -8.553 7.471 -0.000) 11.356 2.019 ( -1.040 -2.060 0.000) 2.308 2.065 ( -0.426 4.168 -0.000) 4.190 2.527 ( 1.435 -2.468 0.000) 2.855 3.018 ( 3.323 -3.171 0.000) 4.593 4.422 ( 4.447 -3.515 0.000) 5.668 4.826 ( 1.258 -6.326 0.000) 6.450 4.922 ( 4.287 0.289 0.000) 4.297 5.641 ( -0.421 0.067 -0.000) 0.427 5.818 ( 2.916 1.643 0.000) 3.347 5.888 ( -6.184 3.146 -0.000) 6.938 5.947 ( -1.102 -1.454 0.000) 1.825 6.165 ( -2.279 -0.680 -0.000) 2.379 6.237 ( -0.807 2.671 -0.000) 2.790 6.317 ( -2.353 5.456 -0.000) 5.942 6.405 ( 0.359 0.564 -0.000) 0.669 6.550 ( 1.792 -3.530 0.000) 3.959 ======================= Grid point 115 (78/105) ======================= q-point: ( 0.17 -0.17 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -1.133 2.881 -0.000) 3.096 1.496 ( 4.046 3.266 0.000) 5.200 1.550 ( -2.465 2.058 -0.000) 3.211 1.745 ( 1.045 8.112 -0.000) 8.179 1.907 ( -3.491 2.763 -0.000) 4.452 2.028 ( 1.920 3.947 -0.000) 4.389 2.167 ( -2.699 8.231 -0.000) 8.662 2.536 ( 1.553 -1.833 0.000) 2.402 2.940 ( -0.113 -6.682 0.000) 6.682 4.336 ( -3.024 -6.055 0.000) 6.768 4.692 ( 3.016 -8.645 0.000) 9.156 5.039 ( 4.201 1.322 0.000) 4.404 5.607 ( -0.924 -2.140 0.000) 2.331 5.792 ( -3.546 -0.363 -0.000) 3.565 5.870 ( -2.245 2.476 -0.000) 3.343 5.977 ( 2.823 2.261 0.000) 3.617 6.151 ( -1.117 1.803 -0.000) 2.121 6.294 ( -1.016 1.073 -0.000) 1.478 6.335 ( -3.147 3.706 -0.000) 4.862 6.397 ( -0.409 -0.297 -0.000) 0.506 6.575 ( 4.438 -0.580 0.000) 4.476 ======================= Grid point 116 (79/105) ======================= q-point: ( 0.17 -0.17 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -2.044 4.195 -0.000) 4.667 1.397 ( -9.146 -0.169 -0.000) 9.147 1.464 ( -3.202 -5.664 0.000) 6.507 1.877 ( 5.208 0.419 0.000) 5.224 2.040 ( -5.029 10.128 -0.000) 11.308 2.238 ( 3.640 5.006 -0.000) 6.190 2.289 ( -0.874 8.835 -0.000) 8.878 2.449 ( -2.565 -4.493 0.000) 5.173 2.825 ( 1.773 -5.401 0.000) 5.685 4.128 ( -5.909 -4.276 -0.000) 7.293 4.663 ( 7.839 -4.526 0.000) 9.052 5.126 ( 3.709 -0.002 0.000) 3.709 5.577 ( 0.872 -0.754 0.000) 1.152 5.753 ( -1.244 1.281 -0.000) 1.786 5.883 ( -1.457 2.177 -0.000) 2.620 6.024 ( -1.576 0.836 -0.000) 1.784 6.129 ( -2.839 -2.415 -0.000) 3.727 6.272 ( 0.395 1.626 -0.000) 1.674 6.344 ( -1.420 -0.069 -0.000) 1.422 6.409 ( 0.621 0.932 -0.000) 1.120 6.659 ( 2.759 1.286 0.000) 3.044 ======================= Grid point 130 (80/105) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -0.352 2.338 -17.670) 17.827 1.022 ( 0.178 -12.573 -14.341) 19.073 1.417 ( -0.034 -11.384 -20.525) 23.470 1.830 ( 0.821 -0.524 5.176) 5.267 1.865 ( -0.606 -3.990 5.096) 6.501 2.038 ( -0.093 0.348 4.526) 4.540 2.354 ( -0.119 0.944 2.235) 2.430 2.406 ( 0.123 -3.099 2.808) 4.184 2.779 ( -0.001 2.073 7.938) 8.204 3.996 ( -0.018 0.224 -1.442) 1.459 5.092 ( 0.149 4.825 6.439) 8.048 5.279 ( -0.403 7.707 -1.406) 7.845 5.578 ( 1.947 -1.862 0.763) 2.800 5.650 ( -1.845 -6.268 -0.642) 6.566 5.908 ( -0.524 3.918 -3.068) 5.004 5.982 ( 0.815 -1.451 -2.422) 2.938 6.094 ( 0.001 -2.149 -1.939) 2.895 6.248 ( 0.168 -1.496 -1.738) 2.299 6.273 ( -0.337 -3.318 -1.492) 3.653 6.397 ( 0.070 -0.296 3.977) 3.988 6.863 ( -0.031 7.518 -1.912) 7.758 ======================= Grid point 135 (81/105) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -1.107 1.801 2.742) 3.462 1.354 ( -1.780 0.235 -4.128) 4.502 1.440 ( 1.065 -0.933 -0.814) 1.633 1.527 ( 6.530 -5.483 1.249) 8.618 1.793 ( -3.234 2.751 0.472) 4.272 1.934 ( 1.478 -1.275 3.146) 3.702 2.009 ( 5.592 -5.612 -2.173) 8.215 2.308 ( 1.281 -1.304 -0.388) 1.868 3.212 ( -2.166 2.171 0.211) 3.074 4.555 ( -3.130 3.089 0.638) 4.444 4.960 ( -3.724 3.862 -0.679) 5.408 5.060 ( 0.008 -0.084 -0.564) 0.570 5.586 ( 1.386 -1.617 0.391) 2.165 5.730 ( 1.682 -1.388 0.205) 2.191 5.863 ( -0.721 0.639 0.117) 0.971 5.964 ( 0.040 0.016 -0.274) 0.277 6.103 ( 0.231 -0.279 0.624) 0.721 6.139 ( 1.024 -1.024 0.279) 1.475 6.220 ( 1.830 -1.857 -0.547) 2.664 6.516 ( -0.595 1.000 3.317) 3.515 6.539 ( -0.037 -0.352 -3.510) 3.528 ======================= Grid point 139 (82/105) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.387 -1.160 -9.883) 9.958 1.527 ( 0.074 -0.806 -1.575) 1.770 1.723 ( -0.810 -2.133 5.052) 5.543 1.842 ( -1.980 4.653 4.832) 6.995 1.991 ( 0.999 -7.925 0.162) 7.990 2.171 ( 2.970 -6.105 -5.273) 8.596 2.360 ( 0.092 -1.115 -3.263) 3.450 2.448 ( -2.343 -0.354 0.407) 2.404 2.637 ( 0.848 -2.627 5.300) 5.976 4.095 ( -0.414 -3.880 -1.985) 4.378 4.684 ( 1.011 10.525 1.047) 10.625 5.070 ( -1.379 0.772 2.411) 2.883 5.597 ( 1.958 -0.291 1.740) 2.635 5.784 ( -1.057 0.375 -0.543) 1.246 5.914 ( -2.127 -1.834 -0.873) 2.941 6.055 ( 2.855 0.781 -1.927) 3.532 6.174 ( 0.203 -0.006 -0.402) 0.450 6.254 ( -0.849 -0.678 1.636) 1.964 6.356 ( -1.024 -1.170 -0.699) 1.705 6.481 ( 1.573 -0.524 -2.675) 3.147 6.577 ( -0.897 4.224 1.600) 4.605 ======================= Grid point 140 (83/105) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 1.822 2.417 -13.472) 13.808 1.363 ( -8.628 -6.179 -9.154) 14.015 1.615 ( -3.489 -0.507 4.152) 5.447 1.831 ( 0.026 -1.830 2.919) 3.445 1.937 ( 0.500 -0.324 2.592) 2.659 2.073 ( 2.439 -6.444 -2.443) 7.311 2.317 ( -0.363 1.527 1.985) 2.530 2.459 ( 1.665 -2.655 0.660) 3.202 2.651 ( 6.198 -4.571 4.204) 8.774 4.065 ( 3.308 -3.108 -1.469) 4.771 4.892 ( 1.222 6.020 2.438) 6.609 5.053 ( -6.936 5.958 0.450) 9.155 5.647 ( 1.729 -1.578 0.840) 2.487 5.729 ( 0.602 -1.155 -0.055) 1.304 5.908 ( 1.438 1.468 -1.339) 2.453 6.065 ( -1.532 -2.025 -1.857) 3.146 6.169 ( 1.030 -1.006 -0.766) 1.632 6.260 ( 0.248 0.832 2.168) 2.335 6.307 ( 0.076 -1.098 -0.834) 1.381 6.423 ( -0.194 -3.702 -0.374) 3.726 6.693 ( -3.639 8.377 -0.986) 9.186 ======================= Grid point 141 (84/105) ======================= q-point: (-0.54 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -3.048 -1.510 -12.998) 13.436 1.365 ( 6.764 8.009 -9.134) 13.904 1.637 ( 1.158 4.386 4.783) 6.592 1.826 ( 2.497 0.337 1.003) 2.712 1.934 ( 0.284 -1.298 1.752) 2.199 2.050 ( 4.322 -2.976 -0.113) 5.249 2.321 ( -1.346 0.908 0.907) 1.860 2.470 ( 3.504 -1.409 0.951) 3.895 2.643 ( 4.213 -6.591 4.390) 8.970 4.068 ( 3.449 -3.370 -1.443) 5.033 4.869 ( -7.505 -0.230 2.335) 7.864 5.083 ( -4.281 6.234 0.477) 7.578 5.588 ( -0.093 -2.082 0.662) 2.187 5.804 ( 3.316 -0.586 -0.718) 3.443 5.910 ( -0.732 -1.055 -0.202) 1.300 6.030 ( -0.495 0.735 -1.324) 1.593 6.155 ( 0.830 -0.385 -0.891) 1.277 6.253 ( 0.188 -0.307 0.836) 0.910 6.362 ( 0.830 -0.598 -0.257) 1.055 6.389 ( 3.467 0.721 -0.479) 3.574 6.698 ( -7.820 3.559 -0.801) 8.629 ======================= Grid point 148 (85/105) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 1.853 1.475 0.000) 2.368 1.335 ( -4.539 6.598 -0.000) 8.008 1.444 ( 2.958 6.930 -0.000) 7.535 1.879 ( -0.228 -6.234 0.000) 6.238 2.163 ( -0.045 8.100 -0.000) 8.100 2.285 ( -1.390 2.178 -0.000) 2.583 2.345 ( 0.460 -1.092 0.000) 1.185 2.435 ( 0.501 0.178 0.000) 0.532 2.759 ( 0.489 -3.999 0.000) 4.029 4.085 ( 0.077 5.607 -0.000) 5.608 4.618 ( 0.125 -8.352 0.000) 8.353 5.116 ( -0.978 -3.867 0.000) 3.989 5.575 ( 0.737 -0.551 0.000) 0.920 5.782 ( 1.402 0.143 0.000) 1.410 5.915 ( 0.589 1.751 -0.000) 1.848 6.028 ( -0.820 2.500 -0.000) 2.631 6.083 ( -1.120 3.538 -0.000) 3.711 6.281 ( -0.306 -0.801 0.000) 0.857 6.347 ( 0.342 1.279 -0.000) 1.324 6.407 ( -1.273 -0.828 -0.000) 1.518 6.686 ( 1.124 -2.746 0.000) 2.967 ======================= Grid point 149 (86/105) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -3.136 1.504 -0.000) 3.478 1.489 ( 2.139 2.373 -0.000) 3.195 1.607 ( 1.415 4.361 -0.000) 4.585 1.723 ( -3.581 -4.559 0.000) 5.797 2.111 ( -5.452 -4.530 -0.000) 7.089 2.197 ( -11.383 1.822 -0.000) 11.528 2.250 ( -5.813 0.287 -0.000) 5.820 2.517 ( 4.036 0.311 0.000) 4.048 2.786 ( 8.292 -2.717 0.000) 8.726 4.205 ( 4.262 1.147 0.000) 4.414 4.600 ( 5.510 1.102 0.000) 5.619 5.017 ( -2.054 -3.092 0.000) 3.712 5.613 ( 2.704 0.836 0.000) 2.831 5.766 ( -1.933 -0.896 -0.000) 2.131 5.922 ( -0.484 0.114 -0.000) 0.498 6.049 ( -2.413 2.732 -0.000) 3.645 6.176 ( 2.138 2.862 -0.000) 3.572 6.254 ( 0.163 -1.985 0.000) 1.991 6.359 ( -0.987 -0.016 -0.000) 0.988 6.381 ( -3.157 4.361 -0.000) 5.383 6.620 ( -0.043 -4.745 0.000) 4.745 ======================= Grid point 150 (87/105) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -3.424 4.794 -0.000) 5.891 1.373 ( -5.787 -3.600 -0.000) 6.815 1.528 ( -3.763 -3.421 -0.000) 5.086 1.727 ( -1.823 2.827 -0.000) 3.364 1.989 ( 2.103 -1.998 0.000) 2.901 2.102 ( -3.260 2.632 -0.000) 4.190 2.155 ( -7.070 3.823 -0.000) 8.037 2.510 ( 0.558 -3.548 0.000) 3.592 2.909 ( 7.814 -3.280 0.000) 8.475 4.295 ( 7.498 -4.132 0.000) 8.562 4.782 ( 3.589 5.388 -0.000) 6.474 4.908 ( -2.725 -3.203 0.000) 4.205 5.661 ( -1.100 -0.495 -0.000) 1.206 5.750 ( 2.998 1.584 0.000) 3.391 5.937 ( 0.899 0.578 0.000) 1.069 6.017 ( -5.176 1.228 -0.000) 5.320 6.200 ( -1.254 -2.033 0.000) 2.388 6.246 ( 0.836 1.506 -0.000) 1.722 6.339 ( -0.069 0.137 -0.000) 0.153 6.425 ( -3.125 4.521 -0.000) 5.495 6.538 ( -0.196 -2.142 0.000) 2.150 ======================= Grid point 152 (88/105) ======================= q-point: ( 0.22 0.78 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -4.483 2.330 -0.000) 5.052 1.388 ( 4.323 5.995 -0.000) 7.391 1.544 ( 2.219 4.559 -0.000) 5.070 1.762 ( -0.614 5.402 -0.000) 5.437 1.947 ( -1.135 -4.251 0.000) 4.400 2.052 ( -2.732 1.675 -0.000) 3.204 2.211 ( -2.063 7.580 -0.000) 7.855 2.490 ( 2.616 -1.210 0.000) 2.883 2.912 ( 3.433 -7.763 0.000) 8.488 4.312 ( 5.193 -7.045 0.000) 8.753 4.721 ( -5.877 -3.972 -0.000) 7.094 4.965 ( 3.194 3.439 -0.000) 4.693 5.618 ( -0.379 -2.227 0.000) 2.259 5.842 ( 0.140 0.137 0.000) 0.196 5.918 ( -0.820 0.853 -0.000) 1.183 5.952 ( -3.186 1.676 -0.000) 3.600 6.168 ( -0.286 0.779 -0.000) 0.830 6.280 ( 0.658 0.910 -0.000) 1.123 6.380 ( 1.520 0.886 0.000) 1.759 6.436 ( -2.247 2.346 -0.000) 3.249 6.510 ( -0.633 0.225 -0.000) 0.672 ======================= Grid point 154 (89/105) ======================= q-point: ( 0.22 -0.22 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -0.236 2.780 -0.000) 2.790 1.501 ( -2.316 -2.043 -0.000) 3.088 1.576 ( -4.599 0.408 -0.000) 4.617 1.792 ( 1.557 -0.601 0.000) 1.670 2.084 ( 5.318 11.821 -0.000) 12.962 2.133 ( 1.179 6.061 -0.000) 6.175 2.320 ( -1.162 6.826 -0.000) 6.924 2.490 ( -0.924 -2.788 0.000) 2.938 2.784 ( 2.531 -8.828 0.000) 9.184 4.226 ( -2.109 -4.753 0.000) 5.200 4.562 ( 0.385 -4.192 0.000) 4.210 5.062 ( 2.663 0.649 0.000) 2.741 5.571 ( -0.089 -1.111 0.000) 1.115 5.780 ( -1.659 -0.396 -0.000) 1.706 5.922 ( -2.502 2.150 -0.000) 3.299 6.022 ( 2.003 2.299 -0.000) 3.050 6.166 ( -1.183 -0.397 -0.000) 1.248 6.288 ( -0.493 -1.202 0.000) 1.299 6.377 ( -2.736 0.328 -0.000) 2.756 6.407 ( -1.151 1.308 -0.000) 1.742 6.586 ( 4.372 1.432 0.000) 4.601 ======================= Grid point 168 (90/105) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.000 0.000 -17.323) 17.323 0.870 ( 0.000 0.000 -17.323) 17.323 1.275 ( 0.000 0.000 -26.509) 26.509 1.823 ( -0.000 -0.000 5.222) 5.222 1.823 ( -0.000 -0.000 5.222) 5.222 2.052 ( -0.000 -0.000 6.150) 6.150 2.364 ( -0.000 -0.000 2.916) 2.916 2.364 ( -0.000 -0.000 2.916) 2.916 2.805 ( -0.000 -0.000 9.199) 9.199 4.000 ( 0.000 0.000 -1.303) 1.303 5.137 ( -0.000 -0.000 7.699) 7.699 5.394 ( 0.000 0.000 -3.860) 3.860 5.556 ( -0.000 -0.000 0.137) 0.137 5.556 ( -0.000 -0.000 0.137) 0.137 5.964 ( 0.000 0.000 -1.629) 1.629 5.964 ( 0.000 0.000 -1.629) 1.629 6.061 ( 0.000 0.000 -4.890) 4.890 6.231 ( 0.000 0.000 -2.085) 2.085 6.231 ( 0.000 0.000 -2.085) 2.085 6.395 ( -0.000 -0.000 4.557) 4.557 6.948 ( 0.000 0.000 -0.646) 0.646 ======================= Grid point 177 (91/105) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 0.071 1.536 -14.859) 14.938 1.461 ( 0.221 -6.222 -6.505) 9.004 1.689 ( -1.858 -1.452 5.212) 5.720 1.805 ( 0.570 -6.502 2.910) 7.146 1.933 ( 0.180 1.021 4.705) 4.817 2.028 ( 1.435 -7.974 -8.281) 11.586 2.334 ( -0.636 -1.199 -0.955) 1.660 2.420 ( -0.331 -2.603 1.188) 2.881 2.590 ( 0.414 -1.747 8.020) 8.219 4.033 ( -0.119 -2.149 -1.012) 2.378 4.873 ( 0.616 7.424 2.538) 7.870 5.141 ( -1.096 7.136 0.191) 7.223 5.585 ( 2.299 -0.874 1.076) 2.685 5.766 ( -2.740 -3.207 -0.615) 4.263 5.895 ( -0.245 1.086 -1.016) 1.507 6.063 ( 1.852 -0.610 -1.962) 2.766 6.151 ( 0.108 -1.557 -1.044) 1.878 6.254 ( 0.253 0.640 2.399) 2.496 6.328 ( -1.824 -1.541 -0.878) 2.544 6.416 ( 1.005 -4.236 -0.401) 4.372 6.732 ( -0.179 9.173 -1.071) 9.237 ======================= Grid point 178 (92/105) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.681 0.455 -12.035) 12.062 1.263 ( -0.398 -0.916 -14.476) 14.510 1.630 ( -0.755 2.222 5.019) 5.541 1.774 ( 3.054 -3.955 4.556) 6.762 1.912 ( 2.173 -2.921 -2.990) 4.711 1.967 ( 3.164 -2.990 -2.148) 4.854 2.327 ( 0.761 -0.144 2.179) 2.312 2.393 ( 3.505 -3.776 0.332) 5.163 2.588 ( 1.321 -1.485 8.590) 8.817 4.021 ( 1.417 -1.361 -0.344) 1.994 4.953 ( -1.918 1.546 3.946) 4.652 5.222 ( -8.124 9.018 -1.684) 12.254 5.595 ( -0.287 -3.153 0.251) 3.176 5.705 ( 5.280 -1.532 -0.447) 5.516 5.944 ( -1.122 1.271 -1.041) 1.989 6.015 ( 0.656 -1.675 -1.002) 2.059 6.153 ( 0.148 -0.887 -1.556) 1.797 6.261 ( -0.894 -0.047 0.367) 0.968 6.313 ( 2.865 1.121 0.653) 3.146 6.355 ( 0.868 -3.222 -0.327) 3.353 6.836 ( -5.545 5.619 -1.197) 7.984 ======================= Grid point 186 (93/105) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 0.589 -0.166 0.000) 0.612 1.461 ( -0.659 4.826 -0.000) 4.871 1.583 ( 0.754 5.462 -0.000) 5.513 1.773 ( -1.542 -3.498 0.000) 3.823 2.171 ( -0.142 -6.797 0.000) 6.798 2.301 ( 3.703 -0.334 0.000) 3.718 2.382 ( -2.027 4.140 -0.000) 4.610 2.442 ( -1.058 -0.209 -0.000) 1.078 2.667 ( 0.693 -5.400 0.000) 5.445 4.169 ( -0.677 0.932 -0.000) 1.152 4.533 ( 1.142 1.651 -0.000) 2.008 5.054 ( -1.392 -2.278 0.000) 2.670 5.572 ( 1.246 0.154 0.000) 1.256 5.780 ( 0.157 0.034 0.000) 0.160 5.937 ( -0.574 0.383 -0.000) 0.690 6.067 ( 1.562 1.092 0.000) 1.906 6.148 ( -0.489 2.346 -0.000) 2.397 6.263 ( -1.066 -0.900 -0.000) 1.396 6.373 ( -0.523 0.701 -0.000) 0.875 6.418 ( -0.531 3.462 -0.000) 3.503 6.613 ( 0.951 -4.533 0.000) 4.632 ======================= Grid point 187 (94/105) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -1.918 4.681 -0.000) 5.058 1.487 ( -4.245 -2.125 -0.000) 4.747 1.580 ( -1.455 -3.286 0.000) 3.594 1.757 ( -1.287 3.504 -0.000) 3.733 1.984 ( -1.436 -6.325 0.000) 6.486 2.201 ( -6.913 -2.963 -0.000) 7.521 2.267 ( -4.922 1.845 -0.000) 5.256 2.490 ( 1.905 -2.788 0.000) 3.376 2.720 ( 10.811 -4.262 0.000) 11.621 4.165 ( 4.971 -4.115 0.000) 6.454 4.715 ( 2.974 8.919 -0.000) 9.402 4.981 ( -3.967 -0.130 -0.000) 3.969 5.633 ( 3.346 0.920 0.000) 3.471 5.752 ( -2.260 -0.835 -0.000) 2.410 5.913 ( 0.770 -0.405 0.000) 0.870 6.096 ( -2.422 1.471 -0.000) 2.833 6.202 ( 2.471 0.253 0.000) 2.484 6.216 ( -0.201 -1.538 0.000) 1.551 6.346 ( -0.795 -1.146 0.000) 1.395 6.500 ( -3.370 0.800 -0.000) 3.464 6.542 ( -0.077 3.037 -0.000) 3.038 ======================= Grid point 189 (95/105) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -3.395 2.845 -0.000) 4.430 1.377 ( -3.888 2.443 -0.000) 4.592 1.509 ( 0.742 2.159 -0.000) 2.282 1.763 ( 0.063 1.288 -0.000) 1.290 1.947 ( 1.487 -2.414 0.000) 2.835 2.086 ( -1.127 -1.808 0.000) 2.131 2.256 ( -2.356 4.432 -0.000) 5.019 2.449 ( 1.497 -2.252 0.000) 2.704 2.798 ( 8.051 -8.035 0.000) 11.374 4.187 ( 6.487 -5.997 0.000) 8.834 4.861 ( -5.326 -1.627 -0.000) 5.569 4.926 ( -1.192 8.385 -0.000) 8.470 5.632 ( -1.137 -2.370 0.000) 2.629 5.787 ( 4.123 2.015 0.000) 4.589 5.936 ( -0.442 -0.710 0.000) 0.836 6.032 ( -3.507 0.244 -0.000) 3.515 6.173 ( -0.515 -0.710 0.000) 0.877 6.264 ( 1.232 -0.378 0.000) 1.289 6.339 ( 2.194 1.058 0.000) 2.435 6.424 ( 0.465 -2.278 0.000) 2.325 6.607 ( -5.964 6.163 -0.000) 8.576 ======================= Grid point 191 (96/105) ======================= q-point: ( 0.28 0.72 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -4.276 2.421 -0.000) 4.914 1.496 ( 2.507 3.640 -0.000) 4.420 1.596 ( 1.066 0.977 0.000) 1.446 1.836 ( -3.936 -1.836 -0.000) 4.343 1.931 ( 7.796 5.169 0.000) 9.354 2.119 ( 1.744 6.246 -0.000) 6.485 2.330 ( 0.135 4.622 -0.000) 4.624 2.478 ( 1.923 0.009 0.000) 1.923 2.718 ( 4.532 -11.639 0.000) 12.491 4.181 ( 4.970 -5.534 0.000) 7.438 4.672 ( -9.399 -1.166 -0.000) 9.471 5.030 ( 0.182 2.511 -0.000) 2.518 5.575 ( -0.219 -1.574 0.000) 1.589 5.818 ( -1.991 -1.744 -0.000) 2.647 5.947 ( 3.040 0.101 0.000) 3.042 5.992 ( -2.448 3.578 -0.000) 4.335 6.183 ( -0.233 0.502 -0.000) 0.553 6.265 ( 2.029 -1.764 0.000) 2.688 6.383 ( 0.654 -0.563 0.000) 0.863 6.474 ( 2.520 2.096 0.000) 3.278 6.546 ( -6.196 1.973 -0.000) 6.502 ======================= Grid point 216 (97/105) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -0.247 2.230 -14.970) 15.137 1.302 ( 0.354 -8.514 -11.094) 13.989 1.670 ( -2.098 -0.129 4.550) 5.012 1.711 ( 1.953 -2.993 6.266) 7.213 1.871 ( 0.168 -7.130 -10.131) 12.390 1.945 ( -0.071 -0.017 0.590) 0.594 2.317 ( -0.529 -0.543 0.974) 1.234 2.353 ( 0.431 -3.564 1.850) 4.039 2.578 ( 0.034 0.288 10.124) 10.128 4.009 ( -0.013 -0.570 0.170) 0.595 4.969 ( 0.082 2.981 4.101) 5.071 5.326 ( -0.437 10.388 -2.105) 10.608 5.566 ( 1.608 -0.939 0.329) 1.891 5.669 ( -1.512 -6.083 -0.991) 6.346 5.944 ( -0.026 3.056 -0.644) 3.123 6.018 ( 0.309 -3.074 -0.818) 3.197 6.142 ( 0.229 0.161 -2.115) 2.133 6.269 ( 0.742 0.773 1.475) 1.823 6.299 ( -2.016 -1.326 -1.226) 2.707 6.336 ( 1.039 -3.499 0.320) 3.664 6.894 ( -0.017 6.509 -0.981) 6.583 ======================= Grid point 225 (98/105) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.943 4.102 -0.000) 4.209 1.519 ( -0.231 1.206 -0.000) 1.228 1.603 ( -0.479 -2.353 0.000) 2.401 1.790 ( -2.157 3.819 -0.000) 4.387 1.997 ( 0.946 -10.178 0.000) 10.222 2.254 ( 3.593 -4.091 0.000) 5.445 2.412 ( 2.829 -1.908 0.000) 3.412 2.436 ( -7.588 -0.023 -0.000) 7.588 2.555 ( 2.431 -5.542 0.000) 6.052 4.119 ( -0.439 -4.242 0.000) 4.265 4.673 ( 1.178 10.080 -0.000) 10.148 5.041 ( -1.572 1.508 -0.000) 2.178 5.576 ( 1.830 0.092 0.000) 1.832 5.788 ( -1.397 0.600 -0.000) 1.520 5.924 ( -1.578 -1.712 0.000) 2.328 6.076 ( 3.977 0.419 0.000) 3.999 6.183 ( -0.383 1.480 -0.000) 1.528 6.232 ( -1.395 -2.383 0.000) 2.761 6.365 ( -1.055 -1.048 -0.000) 1.487 6.512 ( 1.442 -3.992 0.000) 4.244 6.559 ( -0.778 8.146 -0.000) 8.183 ======================= Grid point 227 (99/105) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -2.737 1.698 -0.000) 3.221 1.468 ( -4.176 1.964 -0.000) 4.615 1.521 ( -1.541 -2.705 0.000) 3.113 1.762 ( 0.143 -3.600 0.000) 3.603 1.904 ( 2.364 -1.412 0.000) 2.753 2.127 ( -3.615 -3.696 0.000) 5.170 2.293 ( -1.577 0.811 -0.000) 1.773 2.427 ( 1.045 -3.051 0.000) 3.225 2.611 ( 10.193 -6.863 0.000) 12.288 4.082 ( 3.848 -3.872 0.000) 5.458 4.862 ( 1.294 4.354 -0.000) 4.542 5.052 ( -7.124 8.141 -0.000) 10.818 5.636 ( 2.382 -0.996 0.000) 2.582 5.730 ( -0.136 -1.173 0.000) 1.181 5.923 ( 1.322 1.410 -0.000) 1.933 6.086 ( -1.902 -2.671 0.000) 3.279 6.183 ( -0.127 -0.651 0.000) 0.664 6.226 ( 2.253 1.160 0.000) 2.534 6.319 ( -0.401 -1.172 0.000) 1.239 6.426 ( -0.247 -3.814 0.000) 3.822 6.706 ( -3.786 8.740 -0.000) 9.525 ======================= Grid point 229 (100/105) ======================= q-point: ( 0.33 0.67 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -4.456 2.047 -0.000) 4.903 1.443 ( 1.490 4.824 -0.000) 5.049 1.561 ( 2.342 1.296 0.000) 2.676 1.783 ( 6.589 0.227 0.000) 6.593 1.898 ( -0.982 -2.373 0.000) 2.568 2.082 ( 1.239 2.650 -0.000) 2.925 2.319 ( 0.819 2.298 -0.000) 2.440 2.430 ( 2.560 0.300 0.000) 2.577 2.603 ( 7.007 -11.354 0.000) 13.342 4.085 ( 4.212 -3.925 0.000) 5.757 4.841 ( -6.167 -0.414 -0.000) 6.181 5.081 ( -6.117 6.562 -0.000) 8.971 5.580 ( -0.469 -2.341 0.000) 2.387 5.811 ( 4.102 -0.251 0.000) 4.110 5.912 ( -1.557 -1.105 -0.000) 1.909 6.042 ( -1.094 1.225 -0.000) 1.642 6.168 ( 1.012 0.096 0.000) 1.016 6.241 ( 0.218 -1.351 0.000) 1.368 6.370 ( 0.918 -0.209 0.000) 0.941 6.391 ( 4.104 0.549 0.000) 4.141 6.709 ( -8.458 3.772 -0.000) 9.261 ======================= Grid point 256 (101/105) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 0.000 0.000 -13.173) 13.173 1.204 ( 0.000 0.000 -13.173) 13.173 1.682 ( -0.000 -0.000 7.474) 7.474 1.682 ( -0.000 -0.000 7.474) 7.474 1.781 ( 0.000 0.000 -17.057) 17.057 1.946 ( -0.000 -0.000 0.580) 0.580 2.312 ( -0.000 -0.000 1.690) 1.690 2.312 ( -0.000 -0.000 1.690) 1.690 2.584 ( -0.000 -0.000 11.028) 11.028 4.004 ( -0.000 -0.000 0.705) 0.705 4.998 ( -0.000 -0.000 4.456) 4.456 5.488 ( 0.000 0.000 -3.935) 3.935 5.556 ( 0.000 0.000 -0.085) 0.085 5.556 ( 0.000 0.000 -0.085) 0.085 5.982 ( 0.000 0.000 -0.193) 0.193 5.982 ( 0.000 0.000 -0.193) 0.193 6.142 ( 0.000 0.000 -2.521) 2.521 6.282 ( 0.000 0.000 -2.160) 2.160 6.282 ( 0.000 0.000 -2.160) 2.160 6.296 ( -0.000 -0.000 4.073) 4.073 6.961 ( 0.000 0.000 -0.519) 0.519 ======================= Grid point 267 (102/105) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.585 3.757 -0.000) 3.802 1.516 ( 1.010 -0.866 0.000) 1.330 1.551 ( -1.741 -2.836 0.000) 3.327 1.766 ( -0.974 -9.852 0.000) 9.900 1.873 ( 0.287 0.881 -0.000) 0.927 2.164 ( 2.630 -4.309 0.000) 5.048 2.358 ( -1.698 -2.974 0.000) 3.424 2.402 ( -3.326 -2.981 -0.000) 4.466 2.463 ( 3.334 -3.944 0.000) 5.165 4.044 ( -0.096 -3.000 0.000) 3.001 4.843 ( 0.576 6.186 -0.000) 6.213 5.142 ( -1.106 8.985 -0.000) 9.053 5.573 ( 2.114 -0.416 0.000) 2.154 5.773 ( -2.908 -3.033 0.000) 4.202 5.905 ( 0.268 0.961 -0.000) 0.997 6.082 ( 2.231 -0.772 0.000) 2.360 6.172 ( 0.368 -1.804 0.000) 1.841 6.217 ( -0.913 1.070 -0.000) 1.406 6.340 ( -1.537 -1.349 -0.000) 2.045 6.420 ( 1.042 -4.535 0.000) 4.653 6.746 ( -0.116 9.508 -0.000) 9.509 ======================= Grid point 269 (103/105) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -0.564 1.299 -0.000) 1.416 1.475 ( -1.008 -1.188 0.000) 1.558 1.527 ( -0.107 1.530 -0.000) 1.534 1.660 ( 5.801 -5.456 0.000) 7.964 1.887 ( 1.463 -1.086 0.000) 1.822 2.091 ( -2.037 0.509 -0.000) 2.100 2.302 ( 0.729 0.289 0.000) 0.784 2.387 ( 2.131 -1.059 0.000) 2.380 2.464 ( 6.223 -7.511 0.000) 9.754 4.023 ( 2.075 -2.038 0.000) 2.909 4.909 ( -1.677 1.378 -0.000) 2.171 5.242 ( -8.578 9.458 -0.000) 12.769 5.592 ( -0.300 -2.980 0.000) 2.995 5.711 ( 4.771 -1.033 0.000) 4.882 5.954 ( -1.153 0.825 -0.000) 1.417 6.026 ( 1.065 -1.914 0.000) 2.190 6.173 ( -0.678 -0.584 -0.000) 0.895 6.239 ( 0.394 0.101 0.000) 0.407 6.317 ( 1.953 0.952 0.000) 2.173 6.362 ( 0.788 -2.832 0.000) 2.940 6.850 ( -5.388 5.440 -0.000) 7.656 ======================= Grid point 308 (104/105) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -0.337 -1.047 0.000) 1.100 1.467 ( 0.196 -5.008 0.000) 5.012 1.530 ( 0.516 1.210 -0.000) 1.316 1.597 ( -0.424 -5.765 0.000) 5.781 1.870 ( -0.139 -1.358 0.000) 1.365 2.119 ( 0.603 0.117 0.000) 0.614 2.312 ( -0.879 -1.734 0.000) 1.944 2.339 ( -0.298 -3.403 0.000) 3.416 2.402 ( 0.771 -1.929 0.000) 2.077 4.003 ( -0.008 -1.269 0.000) 1.269 4.924 ( 0.067 2.611 -0.000) 2.612 5.352 ( -0.482 11.089 -0.000) 11.100 5.563 ( 1.509 -0.515 0.000) 1.594 5.682 ( -1.422 -5.718 0.000) 5.893 5.950 ( 0.150 2.728 -0.000) 2.732 6.026 ( 0.213 -3.731 0.000) 3.737 6.169 ( 0.470 0.464 0.000) 0.661 6.235 ( -0.271 0.750 -0.000) 0.798 6.317 ( -1.405 -0.886 -0.000) 1.661 6.342 ( 1.180 -3.178 0.000) 3.390 6.905 ( -0.013 6.138 -0.000) 6.138 ======================= Grid point 350 (105/105) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 0.000 0.000 -0.000) 0.000 1.403 ( 0.000 0.000 -0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 -0.000) 0.000 2.135 ( 0.000 0.000 -0.000) 0.000 2.293 ( 0.000 0.000 -0.000) 0.000 2.293 ( 0.000 0.000 -0.000) 0.000 2.386 ( -0.000 -0.000 0.000) 0.000 3.991 ( 0.000 0.000 -0.000) 0.000 4.950 ( 0.000 0.000 -0.000) 0.000 5.536 ( 0.000 0.000 -0.000) 0.000 5.557 ( 0.000 0.000 -0.000) 0.000 5.557 ( 0.000 0.000 -0.000) 0.000 5.982 ( 0.000 0.000 -0.000) 0.000 5.982 ( 0.000 0.000 -0.000) 0.000 6.171 ( 0.000 0.000 -0.000) 0.000 6.245 ( 0.000 0.000 -0.000) 0.000 6.308 ( 0.000 0.000 -0.000) 0.000 6.308 ( 0.000 0.000 -0.000) 0.000 6.968 ( 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 3/13608 10.0 299.109 299.109 268.547 -0.000 -0.000 0.000 3/13608 20.0 84.072 84.072 90.523 0.000 -0.000 0.000 3/13608 30.0 49.591 49.591 54.356 0.000 -0.000 0.000 3/13608 40.0 35.407 35.407 38.437 0.000 -0.000 0.000 3/13608 50.0 27.076 27.076 29.153 0.000 -0.000 0.000 3/13608 60.0 21.637 21.637 23.169 0.000 -0.000 0.000 3/13608 70.0 17.898 17.898 19.088 0.000 -0.000 0.000 3/13608 80.0 15.220 15.220 16.179 0.000 -0.000 0.000 3/13608 90.0 13.230 13.230 14.024 -0.000 -0.000 0.000 3/13608 100.0 11.701 11.701 12.374 -0.000 -0.000 0.000 3/13608 110.0 10.494 10.494 11.075 -0.000 -0.000 0.000 3/13608 120.0 9.518 9.518 10.027 -0.000 -0.000 0.000 3/13608 130.0 8.713 8.713 9.164 -0.000 -0.000 0.000 3/13608 140.0 8.038 8.038 8.442 -0.000 -0.000 0.000 3/13608 150.0 7.463 7.463 7.828 -0.000 -0.000 0.000 3/13608 160.0 6.967 6.967 7.300 -0.000 -0.000 0.000 3/13608 170.0 6.535 6.535 6.840 -0.000 -0.000 0.000 3/13608 180.0 6.155 6.155 6.437 -0.000 -0.000 0.000 3/13608 190.0 5.818 5.818 6.080 -0.000 -0.000 0.000 3/13608 200.0 5.518 5.518 5.761 -0.000 -0.000 0.000 3/13608 210.0 5.247 5.247 5.475 -0.000 -0.000 0.000 3/13608 220.0 5.003 5.003 5.217 -0.000 -0.000 0.000 3/13608 230.0 4.780 4.780 4.982 -0.000 -0.000 0.000 3/13608 240.0 4.578 4.578 4.768 -0.000 -0.000 0.000 3/13608 250.0 4.392 4.392 4.573 -0.000 -0.000 0.000 3/13608 260.0 4.221 4.221 4.392 -0.000 -0.000 0.000 3/13608 270.0 4.063 4.063 4.226 -0.000 -0.000 0.000 3/13608 280.0 3.916 3.916 4.073 -0.000 -0.000 0.000 3/13608 290.0 3.780 3.780 3.930 -0.000 -0.000 0.000 3/13608 300.0 3.654 3.654 3.797 -0.000 -0.000 0.000 3/13608 310.0 3.535 3.535 3.673 -0.000 -0.000 0.000 3/13608 320.0 3.424 3.424 3.556 -0.000 -0.000 0.000 3/13608 330.0 3.320 3.320 3.448 -0.000 -0.000 0.000 3/13608 340.0 3.223 3.223 3.345 -0.000 -0.000 0.000 3/13608 350.0 3.131 3.131 3.249 -0.000 -0.000 0.000 3/13608 360.0 3.044 3.044 3.158 -0.000 -0.000 0.000 3/13608 370.0 2.962 2.962 3.072 -0.000 -0.000 0.000 3/13608 380.0 2.884 2.884 2.991 -0.000 -0.000 0.000 3/13608 390.0 2.810 2.810 2.914 -0.000 -0.000 0.000 3/13608 400.0 2.740 2.740 2.841 -0.000 -0.000 0.000 3/13608 410.0 2.674 2.674 2.771 -0.000 -0.000 0.000 3/13608 420.0 2.610 2.610 2.705 -0.000 -0.000 0.000 3/13608 430.0 2.550 2.550 2.642 -0.000 -0.000 0.000 3/13608 440.0 2.492 2.492 2.582 -0.000 -0.000 0.000 3/13608 450.0 2.437 2.437 2.524 -0.000 -0.000 0.000 3/13608 460.0 2.384 2.384 2.469 -0.000 -0.000 0.000 3/13608 470.0 2.334 2.334 2.417 -0.000 -0.000 0.000 3/13608 480.0 2.286 2.286 2.366 -0.000 -0.000 0.000 3/13608 490.0 2.239 2.239 2.318 -0.000 -0.000 0.000 3/13608 500.0 2.195 2.195 2.272 -0.000 -0.000 0.000 3/13608 510.0 2.152 2.152 2.227 -0.000 -0.000 0.000 3/13608 520.0 2.111 2.111 2.184 -0.000 -0.000 0.000 3/13608 530.0 2.071 2.071 2.143 -0.000 -0.000 0.000 3/13608 540.0 2.033 2.033 2.104 -0.000 -0.000 0.000 3/13608 550.0 1.996 1.996 2.066 -0.000 -0.000 0.000 3/13608 560.0 1.961 1.961 2.029 -0.000 -0.000 0.000 3/13608 570.0 1.927 1.927 1.993 -0.000 -0.000 0.000 3/13608 580.0 1.894 1.894 1.959 -0.000 -0.000 0.000 3/13608 590.0 1.862 1.862 1.926 -0.000 -0.000 0.000 3/13608 600.0 1.831 1.831 1.894 -0.000 -0.000 0.000 3/13608 610.0 1.802 1.802 1.863 -0.000 -0.000 0.000 3/13608 620.0 1.773 1.773 1.833 -0.000 -0.000 0.000 3/13608 630.0 1.745 1.745 1.804 -0.000 -0.000 0.000 3/13608 640.0 1.718 1.718 1.776 -0.000 -0.000 0.000 3/13608 650.0 1.692 1.692 1.748 -0.000 -0.000 0.000 3/13608 660.0 1.666 1.666 1.722 -0.000 -0.000 0.000 3/13608 670.0 1.641 1.641 1.696 -0.000 -0.000 0.000 3/13608 680.0 1.617 1.617 1.672 -0.000 -0.000 0.000 3/13608 690.0 1.594 1.594 1.647 -0.000 -0.000 0.000 3/13608 700.0 1.572 1.572 1.624 -0.000 -0.000 0.000 3/13608 710.0 1.550 1.550 1.601 -0.000 -0.000 0.000 3/13608 720.0 1.528 1.528 1.579 -0.000 -0.000 0.000 3/13608 730.0 1.508 1.508 1.557 -0.000 -0.000 0.000 3/13608 740.0 1.487 1.487 1.537 -0.000 -0.000 0.000 3/13608 750.0 1.468 1.468 1.516 -0.000 -0.000 0.000 3/13608 760.0 1.448 1.448 1.496 -0.000 -0.000 0.000 3/13608 770.0 1.430 1.430 1.477 -0.000 -0.000 0.000 3/13608 780.0 1.412 1.412 1.458 -0.000 -0.000 0.000 3/13608 790.0 1.394 1.394 1.440 -0.000 -0.000 0.000 3/13608 800.0 1.377 1.377 1.422 -0.000 -0.000 0.000 3/13608 810.0 1.360 1.360 1.404 -0.000 -0.000 0.000 3/13608 820.0 1.343 1.343 1.387 -0.000 -0.000 0.000 3/13608 830.0 1.327 1.327 1.371 -0.000 -0.000 0.000 3/13608 840.0 1.312 1.312 1.354 -0.000 -0.000 0.000 3/13608 850.0 1.296 1.296 1.338 -0.000 -0.000 0.000 3/13608 860.0 1.281 1.281 1.323 -0.000 -0.000 0.000 3/13608 870.0 1.267 1.267 1.308 -0.000 -0.000 0.000 3/13608 880.0 1.252 1.252 1.293 -0.000 -0.000 0.000 3/13608 890.0 1.238 1.238 1.278 -0.000 -0.000 0.000 3/13608 900.0 1.225 1.225 1.264 -0.000 -0.000 0.000 3/13608 910.0 1.211 1.211 1.251 -0.000 -0.000 0.000 3/13608 920.0 1.198 1.198 1.237 -0.000 -0.000 0.000 3/13608 930.0 1.186 1.186 1.224 -0.000 -0.000 0.000 3/13608 940.0 1.173 1.173 1.211 -0.000 -0.000 0.000 3/13608 950.0 1.161 1.161 1.198 -0.000 -0.000 0.000 3/13608 960.0 1.149 1.149 1.186 -0.000 -0.000 0.000 3/13608 970.0 1.137 1.137 1.173 -0.000 -0.000 0.000 3/13608 980.0 1.126 1.126 1.162 -0.000 -0.000 0.000 3/13608 990.0 1.114 1.114 1.150 -0.000 -0.000 0.000 3/13608 1000.0 1.103 1.103 1.138 -0.000 -0.000 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:09:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|