----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:18:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.566900980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.314277030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705318620000000 Atomic positions (fractional): *1 In 0.81873796497591 0.25000000000000 0.48592701956908 114.818 *2 In 0.34846103024415 0.25000000000000 0.36658987779100 114.818 *3 In 0.94355620066293 0.25000000000000 0.60640832396515 114.818 4 In 0.05644379933707 0.75000000000000 0.39359167603485 114.818 5 In 0.18126203502409 0.75000000000000 0.51407298043092 114.818 6 In 0.55644379933707 0.75000000000000 0.10640832396515 114.818 7 In 0.65153896975585 0.75000000000000 0.63341012220900 114.818 8 In 0.44355620066293 0.25000000000000 0.89359167603485 114.818 9 In 0.68126203502409 0.75000000000000 0.98592701956908 114.818 10 In 0.31873796497591 0.25000000000000 0.01407298043092 114.818 11 In 0.84846103024415 0.25000000000000 0.13341012220900 114.818 12 In 0.15153896975585 0.75000000000000 0.86658987779100 114.818 *13 Te 0.24237378438620 0.75000000000000 0.29821896156440 127.600 *14 Te 0.15569345955020 0.75000000000000 0.00899195023061 127.600 15 Te 0.84430654044980 0.25000000000000 0.99100804976939 127.600 16 Te 0.34430654044980 0.25000000000000 0.50899195023061 127.600 17 Te 0.65569345955020 0.75000000000000 0.49100804976939 127.600 *18 Te 0.91147465861178 0.25000000000000 0.35321006529922 127.600 19 Te 0.41147465861178 0.25000000000000 0.14678993470078 127.600 20 Te 0.25762621561380 0.25000000000000 0.79821896156440 127.600 21 Te 0.58852534138822 0.75000000000000 0.85321006529923 127.600 22 Te 0.08852534138822 0.75000000000000 0.64678993470077 127.600 23 Te 0.74237378438620 0.75000000000000 0.20178103843560 127.600 24 Te 0.75762621561380 0.25000000000000 0.70178103843560 127.600 *25 I 0.07525334668031 0.25000000000000 0.17387827038679 126.904 26 I 0.92474665331969 0.75000000000000 0.82612172961321 126.904 27 I 0.57525334668031 0.25000000000000 0.32612172961321 126.904 28 I 0.42474665331969 0.75000000000000 0.67387827038679 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.566900980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.314277030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705318620000000 Atomic positions (fractional): *1 In 0.81873796497591 0.25000000000000 0.48592701956908 114.818 > 1 *2 In 0.34846103024415 0.25000000000000 0.36658987779100 114.818 > 2 *3 In 0.94355620066293 0.25000000000000 0.60640832396515 114.818 > 3 4 In 0.05644379933707 0.75000000000000 0.39359167603485 114.818 > 4 5 In 0.18126203502409 0.75000000000000 0.51407298043092 114.818 > 5 6 In 0.55644379933707 0.75000000000000 0.10640832396515 114.818 > 6 7 In 0.65153896975585 0.75000000000000 0.63341012220900 114.818 > 7 8 In 0.44355620066293 0.25000000000000 0.89359167603485 114.818 > 8 9 In 0.68126203502409 0.75000000000000 0.98592701956908 114.818 > 9 10 In 0.31873796497591 0.25000000000000 0.01407298043092 114.818 > 10 11 In 0.84846103024415 0.25000000000000 0.13341012220900 114.818 > 11 12 In 0.15153896975585 0.75000000000000 0.86658987779100 114.818 > 12 *13 Te 0.24237378438620 0.75000000000000 0.29821896156440 127.600 > 13 *14 Te 0.15569345955020 0.75000000000000 0.00899195023061 127.600 > 14 15 Te 0.84430654044980 0.25000000000000 0.99100804976939 127.600 > 15 16 Te 0.34430654044980 0.25000000000000 0.50899195023061 127.600 > 16 17 Te 0.65569345955020 0.75000000000000 0.49100804976939 127.600 > 17 *18 Te 0.91147465861178 0.25000000000000 0.35321006529922 127.600 > 18 19 Te 0.41147465861178 0.25000000000000 0.14678993470078 127.600 > 19 20 Te 0.25762621561380 0.25000000000000 0.79821896156440 127.600 > 20 21 Te 0.58852534138822 0.75000000000000 0.85321006529923 127.600 > 21 22 Te 0.08852534138822 0.75000000000000 0.64678993470077 127.600 > 22 23 Te 0.74237378438620 0.75000000000000 0.20178103843560 127.600 > 23 24 Te 0.75762621561380 0.25000000000000 0.70178103843560 127.600 > 24 *25 I 0.07525334668031 0.25000000000000 0.17387827038679 126.904 > 25 26 I 0.92474665331969 0.75000000000000 0.82612172961321 126.904 > 26 27 I 0.57525334668031 0.25000000000000 0.32612172961321 126.904 > 27 28 I 0.42474665331969 0.75000000000000 0.67387827038679 126.904 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.566900980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.942831090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705318620000000 Atomic positions (fractional): *1 In 0.81873796497591 0.08333333333333 0.48592701956908 114.818 > 1 2 In 0.81873796497591 0.41666666666667 0.48592701956908 114.818 > 1 3 In 0.81873796497591 0.75000000000000 0.48592701956908 114.818 > 1 *4 In 0.34846103024415 0.08333333333333 0.36658987779100 114.818 > 2 5 In 0.34846103024415 0.41666666666667 0.36658987779100 114.818 > 2 6 In 0.34846103024415 0.75000000000000 0.36658987779100 114.818 > 2 *7 In 0.94355620066293 0.08333333333333 0.60640832396515 114.818 > 3 8 In 0.94355620066293 0.41666666666667 0.60640832396515 114.818 > 3 9 In 0.94355620066293 0.75000000000000 0.60640832396515 114.818 > 3 10 In 0.05644379933707 0.25000000000000 0.39359167603485 114.818 > 4 11 In 0.05644379933707 0.58333333333333 0.39359167603485 114.818 > 4 12 In 0.05644379933707 0.91666666666667 0.39359167603485 114.818 > 4 13 In 0.18126203502409 0.25000000000000 0.51407298043092 114.818 > 5 14 In 0.18126203502409 0.58333333333333 0.51407298043092 114.818 > 5 15 In 0.18126203502409 0.91666666666667 0.51407298043092 114.818 > 5 16 In 0.55644379933707 0.25000000000000 0.10640832396515 114.818 > 6 17 In 0.55644379933707 0.58333333333333 0.10640832396515 114.818 > 6 18 In 0.55644379933707 0.91666666666667 0.10640832396515 114.818 > 6 19 In 0.65153896975585 0.25000000000000 0.63341012220900 114.818 > 7 20 In 0.65153896975585 0.58333333333333 0.63341012220900 114.818 > 7 21 In 0.65153896975585 0.91666666666667 0.63341012220900 114.818 > 7 22 In 0.44355620066293 0.08333333333333 0.89359167603485 114.818 > 8 23 In 0.44355620066293 0.41666666666667 0.89359167603485 114.818 > 8 24 In 0.44355620066293 0.75000000000000 0.89359167603485 114.818 > 8 25 In 0.68126203502409 0.25000000000000 0.98592701956908 114.818 > 9 26 In 0.68126203502409 0.58333333333333 0.98592701956908 114.818 > 9 27 In 0.68126203502409 0.91666666666667 0.98592701956908 114.818 > 9 28 In 0.31873796497591 0.08333333333333 0.01407298043092 114.818 > 10 29 In 0.31873796497591 0.41666666666667 0.01407298043092 114.818 > 10 30 In 0.31873796497591 0.75000000000000 0.01407298043092 114.818 > 10 31 In 0.84846103024415 0.08333333333333 0.13341012220900 114.818 > 11 32 In 0.84846103024415 0.41666666666667 0.13341012220900 114.818 > 11 33 In 0.84846103024415 0.75000000000000 0.13341012220900 114.818 > 11 34 In 0.15153896975585 0.25000000000000 0.86658987779100 114.818 > 12 35 In 0.15153896975585 0.58333333333333 0.86658987779100 114.818 > 12 36 In 0.15153896975585 0.91666666666667 0.86658987779100 114.818 > 12 *37 Te 0.24237378438620 0.25000000000000 0.29821896156440 127.600 > 13 38 Te 0.24237378438620 0.58333333333333 0.29821896156440 127.600 > 13 39 Te 0.24237378438620 0.91666666666667 0.29821896156440 127.600 > 13 *40 Te 0.15569345955020 0.25000000000000 0.00899195023061 127.600 > 14 41 Te 0.15569345955020 0.58333333333333 0.00899195023061 127.600 > 14 42 Te 0.15569345955020 0.91666666666667 0.00899195023061 127.600 > 14 43 Te 0.84430654044980 0.08333333333333 0.99100804976939 127.600 > 15 44 Te 0.84430654044980 0.41666666666667 0.99100804976939 127.600 > 15 45 Te 0.84430654044980 0.75000000000000 0.99100804976939 127.600 > 15 46 Te 0.34430654044980 0.08333333333333 0.50899195023061 127.600 > 16 47 Te 0.34430654044980 0.41666666666667 0.50899195023061 127.600 > 16 48 Te 0.34430654044980 0.75000000000000 0.50899195023061 127.600 > 16 49 Te 0.65569345955020 0.25000000000000 0.49100804976939 127.600 > 17 50 Te 0.65569345955020 0.58333333333333 0.49100804976939 127.600 > 17 51 Te 0.65569345955020 0.91666666666667 0.49100804976939 127.600 > 17 *52 Te 0.91147465861178 0.08333333333333 0.35321006529922 127.600 > 18 53 Te 0.91147465861178 0.41666666666667 0.35321006529922 127.600 > 18 54 Te 0.91147465861178 0.75000000000000 0.35321006529922 127.600 > 18 55 Te 0.41147465861178 0.08333333333333 0.14678993470078 127.600 > 19 56 Te 0.41147465861178 0.41666666666667 0.14678993470078 127.600 > 19 57 Te 0.41147465861178 0.75000000000000 0.14678993470078 127.600 > 19 58 Te 0.25762621561380 0.08333333333333 0.79821896156440 127.600 > 20 59 Te 0.25762621561380 0.41666666666667 0.79821896156440 127.600 > 20 60 Te 0.25762621561380 0.75000000000000 0.79821896156440 127.600 > 20 61 Te 0.58852534138822 0.25000000000000 0.85321006529923 127.600 > 21 62 Te 0.58852534138822 0.58333333333333 0.85321006529923 127.600 > 21 63 Te 0.58852534138822 0.91666666666667 0.85321006529923 127.600 > 21 64 Te 0.08852534138822 0.25000000000000 0.64678993470077 127.600 > 22 65 Te 0.08852534138822 0.58333333333333 0.64678993470077 127.600 > 22 66 Te 0.08852534138822 0.91666666666667 0.64678993470077 127.600 > 22 67 Te 0.74237378438620 0.25000000000000 0.20178103843560 127.600 > 23 68 Te 0.74237378438620 0.58333333333333 0.20178103843560 127.600 > 23 69 Te 0.74237378438620 0.91666666666667 0.20178103843560 127.600 > 23 70 Te 0.75762621561380 0.08333333333333 0.70178103843560 127.600 > 24 71 Te 0.75762621561380 0.41666666666667 0.70178103843560 127.600 > 24 72 Te 0.75762621561380 0.75000000000000 0.70178103843560 127.600 > 24 *73 I 0.07525334668031 0.08333333333333 0.17387827038679 126.904 > 25 74 I 0.07525334668031 0.41666666666667 0.17387827038679 126.904 > 25 75 I 0.07525334668031 0.75000000000000 0.17387827038679 126.904 > 25 76 I 0.92474665331969 0.25000000000000 0.82612172961321 126.904 > 26 77 I 0.92474665331969 0.58333333333333 0.82612172961321 126.904 > 26 78 I 0.92474665331969 0.91666666666667 0.82612172961321 126.904 > 26 79 I 0.57525334668031 0.08333333333333 0.32612172961321 126.904 > 27 80 I 0.57525334668031 0.41666666666667 0.32612172961321 126.904 > 27 81 I 0.57525334668031 0.75000000000000 0.32612172961321 126.904 > 27 82 I 0.42474665331969 0.25000000000000 0.67387827038679 126.904 > 28 83 I 0.42474665331969 0.58333333333333 0.67387827038679 126.904 > 28 84 I 0.42474665331969 0.91666666666667 0.67387827038679 126.904 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3666263 0.0000000 0.0000000 0.0000000 10.9595811 0.0000000 0.0000000 0.0000000 9.6468906 -------------------------- Born effective charges -------------------------- 1 In 1.7408148 0.0000000 -0.5855797 0.0000000 2.4466542 0.0000000 -0.4608509 0.0000000 1.7146478 2 In 2.9500357 0.0000000 -0.6094820 0.0000000 2.9114164 0.0000000 -0.5726326 0.0000000 1.8105366 3 In 1.8259714 0.0000000 -0.1259224 0.0000000 2.5705117 0.0000000 -0.6774395 0.0000000 1.0647565 4 In 1.8259714 0.0000000 -0.1259224 0.0000000 2.5705117 0.0000000 -0.6774395 0.0000000 1.0647565 5 In 1.7408148 0.0000000 -0.5855797 0.0000000 2.4466542 0.0000000 -0.4608509 0.0000000 1.7146478 6 In 1.8259714 0.0000000 0.1259224 0.0000000 2.5705117 0.0000000 0.6774395 0.0000000 1.0647565 7 In 2.9500357 0.0000000 -0.6094820 0.0000000 2.9114164 0.0000000 -0.5726326 0.0000000 1.8105366 8 In 1.8259714 0.0000000 0.1259224 0.0000000 2.5705117 0.0000000 0.6774395 0.0000000 1.0647565 9 In 1.7408148 0.0000000 0.5855797 0.0000000 2.4466542 0.0000000 0.4608509 0.0000000 1.7146478 10 In 1.7408148 0.0000000 0.5855797 0.0000000 2.4466542 0.0000000 0.4608509 0.0000000 1.7146478 11 In 2.9500357 0.0000000 0.6094820 0.0000000 2.9114164 0.0000000 0.5726326 0.0000000 1.8105366 12 In 2.9500357 0.0000000 0.6094820 0.0000000 2.9114164 0.0000000 0.5726326 0.0000000 1.8105366 13 Te -1.3379401 0.0000000 0.5543006 0.0000000 -2.2892448 0.0000000 1.0076591 0.0000000 -0.8618774 14 Te -1.2771753 0.0000000 -0.6402411 0.0000000 -2.2920241 0.0000000 -0.3311398 0.0000000 -0.9188539 15 Te -1.2771753 0.0000000 -0.6402411 0.0000000 -2.2920241 0.0000000 -0.3311398 0.0000000 -0.9188539 16 Te -1.2771753 0.0000000 0.6402411 0.0000000 -2.2920241 0.0000000 0.3311398 0.0000000 -0.9188539 17 Te -1.2771753 0.0000000 0.6402411 0.0000000 -2.2920241 0.0000000 0.3311398 0.0000000 -0.9188539 18 Te -1.3974543 0.0000000 0.0929172 0.0000000 -2.6193453 0.0000000 0.1683088 0.0000000 -1.0900702 19 Te -1.3974543 0.0000000 -0.0929172 0.0000000 -2.6193453 0.0000000 -0.1683088 0.0000000 -1.0900702 20 Te -1.3379401 0.0000000 -0.5543006 0.0000000 -2.2892448 0.0000000 -1.0076591 0.0000000 -0.8618774 21 Te -1.3974543 0.0000000 -0.0929172 0.0000000 -2.6193453 0.0000000 -0.1683088 0.0000000 -1.0900702 22 Te -1.3974543 0.0000000 0.0929172 0.0000000 -2.6193453 0.0000000 0.1683088 0.0000000 -1.0900702 23 Te -1.3379401 0.0000000 -0.5543006 0.0000000 -2.2892448 0.0000000 -1.0076591 0.0000000 -0.8618774 24 Te -1.3379401 0.0000000 0.5543006 0.0000000 -2.2892448 0.0000000 1.0076591 0.0000000 -0.8618774 25 I -2.5042521 0.0000000 -0.3447083 0.0000000 -0.7279682 0.0000000 -0.4107373 0.0000000 -1.7191393 26 I -2.5042521 0.0000000 -0.3447083 0.0000000 -0.7279682 0.0000000 -0.4107373 0.0000000 -1.7191393 27 I -2.5042521 0.0000000 0.3447083 0.0000000 -0.7279682 0.0000000 0.4107373 0.0000000 -1.7191393 28 I -2.5042521 0.0000000 0.3447083 0.0000000 -0.7279682 0.0000000 0.4107373 0.0000000 -1.7191393 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 1.420 Solver_block: 200 / 480 - Time: 1.415 Solver_block: 300 / 480 - Time: 1.415 Solver_block: 400 / 480 - Time: 1.422 Solver_block: 480 / 480 - Time: 1.169 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.878 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), 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 20:19:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:19:11]------------------------- 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): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.566900980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.314277030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705318620000000 Atomic positions (fractional): 1 In 0.81873796497591 0.25000000000000 0.48592701956908 114.818 2 In 0.34846103024415 0.25000000000000 0.36658987779100 114.818 3 In 0.94355620066293 0.25000000000000 0.60640832396515 114.818 4 In 0.05644379933707 0.75000000000000 0.39359167603485 114.818 5 In 0.18126203502409 0.75000000000000 0.51407298043092 114.818 6 In 0.55644379933707 0.75000000000000 0.10640832396515 114.818 7 In 0.65153896975585 0.75000000000000 0.63341012220900 114.818 8 In 0.44355620066293 0.25000000000000 0.89359167603485 114.818 9 In 0.68126203502409 0.75000000000000 0.98592701956908 114.818 10 In 0.31873796497591 0.25000000000000 0.01407298043092 114.818 11 In 0.84846103024415 0.25000000000000 0.13341012220900 114.818 12 In 0.15153896975585 0.75000000000000 0.86658987779100 114.818 13 Te 0.24237378438620 0.75000000000000 0.29821896156440 127.600 14 Te 0.15569345955020 0.75000000000000 0.00899195023061 127.600 15 Te 0.84430654044980 0.25000000000000 0.99100804976939 127.600 16 Te 0.34430654044980 0.25000000000000 0.50899195023061 127.600 17 Te 0.65569345955020 0.75000000000000 0.49100804976939 127.600 18 Te 0.91147465861178 0.25000000000000 0.35321006529922 127.600 19 Te 0.41147465861178 0.25000000000000 0.14678993470078 127.600 20 Te 0.25762621561380 0.25000000000000 0.79821896156440 127.600 21 Te 0.58852534138822 0.75000000000000 0.85321006529923 127.600 22 Te 0.08852534138822 0.75000000000000 0.64678993470077 127.600 23 Te 0.74237378438620 0.75000000000000 0.20178103843560 127.600 24 Te 0.75762621561380 0.25000000000000 0.70178103843560 127.600 25 I 0.07525334668031 0.25000000000000 0.17387827038679 126.904 26 I 0.92474665331969 0.75000000000000 0.82612172961321 126.904 27 I 0.57525334668031 0.25000000000000 0.32612172961321 126.904 28 I 0.42474665331969 0.75000000000000 0.67387827038679 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.566900980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.942831090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705318620000000 Atomic positions (fractional): 1 In 0.81873796497591 0.08333333333333 0.48592701956908 114.818 > 1 2 In 0.81873796497591 0.41666666666667 0.48592701956908 114.818 > 1 3 In 0.81873796497591 0.75000000000000 0.48592701956908 114.818 > 1 4 In 0.34846103024415 0.08333333333333 0.36658987779100 114.818 > 4 5 In 0.34846103024415 0.41666666666667 0.36658987779100 114.818 > 4 6 In 0.34846103024415 0.75000000000000 0.36658987779100 114.818 > 4 7 In 0.94355620066293 0.08333333333333 0.60640832396515 114.818 > 7 8 In 0.94355620066293 0.41666666666667 0.60640832396515 114.818 > 7 9 In 0.94355620066293 0.75000000000000 0.60640832396515 114.818 > 7 10 In 0.05644379933707 0.25000000000000 0.39359167603485 114.818 > 10 11 In 0.05644379933707 0.58333333333333 0.39359167603485 114.818 > 10 12 In 0.05644379933707 0.91666666666667 0.39359167603485 114.818 > 10 13 In 0.18126203502409 0.25000000000000 0.51407298043092 114.818 > 13 14 In 0.18126203502409 0.58333333333333 0.51407298043092 114.818 > 13 15 In 0.18126203502409 0.91666666666667 0.51407298043092 114.818 > 13 16 In 0.55644379933707 0.25000000000000 0.10640832396515 114.818 > 16 17 In 0.55644379933707 0.58333333333333 0.10640832396515 114.818 > 16 18 In 0.55644379933707 0.91666666666667 0.10640832396515 114.818 > 16 19 In 0.65153896975585 0.25000000000000 0.63341012220900 114.818 > 19 20 In 0.65153896975585 0.58333333333333 0.63341012220900 114.818 > 19 21 In 0.65153896975585 0.91666666666667 0.63341012220900 114.818 > 19 22 In 0.44355620066293 0.08333333333333 0.89359167603485 114.818 > 22 23 In 0.44355620066293 0.41666666666667 0.89359167603485 114.818 > 22 24 In 0.44355620066293 0.75000000000000 0.89359167603485 114.818 > 22 25 In 0.68126203502409 0.25000000000000 0.98592701956908 114.818 > 25 26 In 0.68126203502409 0.58333333333333 0.98592701956908 114.818 > 25 27 In 0.68126203502409 0.91666666666667 0.98592701956908 114.818 > 25 28 In 0.31873796497591 0.08333333333333 0.01407298043092 114.818 > 28 29 In 0.31873796497591 0.41666666666667 0.01407298043092 114.818 > 28 30 In 0.31873796497591 0.75000000000000 0.01407298043092 114.818 > 28 31 In 0.84846103024415 0.08333333333333 0.13341012220900 114.818 > 31 32 In 0.84846103024415 0.41666666666667 0.13341012220900 114.818 > 31 33 In 0.84846103024415 0.75000000000000 0.13341012220900 114.818 > 31 34 In 0.15153896975585 0.25000000000000 0.86658987779100 114.818 > 34 35 In 0.15153896975585 0.58333333333333 0.86658987779100 114.818 > 34 36 In 0.15153896975585 0.91666666666667 0.86658987779100 114.818 > 34 37 Te 0.24237378438620 0.25000000000000 0.29821896156440 127.600 > 37 38 Te 0.24237378438620 0.58333333333333 0.29821896156440 127.600 > 37 39 Te 0.24237378438620 0.91666666666667 0.29821896156440 127.600 > 37 40 Te 0.15569345955020 0.25000000000000 0.00899195023061 127.600 > 40 41 Te 0.15569345955020 0.58333333333333 0.00899195023061 127.600 > 40 42 Te 0.15569345955020 0.91666666666667 0.00899195023061 127.600 > 40 43 Te 0.84430654044980 0.08333333333333 0.99100804976939 127.600 > 43 44 Te 0.84430654044980 0.41666666666667 0.99100804976939 127.600 > 43 45 Te 0.84430654044980 0.75000000000000 0.99100804976939 127.600 > 43 46 Te 0.34430654044980 0.08333333333333 0.50899195023061 127.600 > 46 47 Te 0.34430654044980 0.41666666666667 0.50899195023061 127.600 > 46 48 Te 0.34430654044980 0.75000000000000 0.50899195023061 127.600 > 46 49 Te 0.65569345955020 0.25000000000000 0.49100804976939 127.600 > 49 50 Te 0.65569345955020 0.58333333333333 0.49100804976939 127.600 > 49 51 Te 0.65569345955020 0.91666666666667 0.49100804976939 127.600 > 49 52 Te 0.91147465861178 0.08333333333333 0.35321006529922 127.600 > 52 53 Te 0.91147465861178 0.41666666666667 0.35321006529922 127.600 > 52 54 Te 0.91147465861178 0.75000000000000 0.35321006529922 127.600 > 52 55 Te 0.41147465861178 0.08333333333333 0.14678993470078 127.600 > 55 56 Te 0.41147465861178 0.41666666666667 0.14678993470078 127.600 > 55 57 Te 0.41147465861178 0.75000000000000 0.14678993470078 127.600 > 55 58 Te 0.25762621561380 0.08333333333333 0.79821896156440 127.600 > 58 59 Te 0.25762621561380 0.41666666666667 0.79821896156440 127.600 > 58 60 Te 0.25762621561380 0.75000000000000 0.79821896156440 127.600 > 58 61 Te 0.58852534138822 0.25000000000000 0.85321006529923 127.600 > 61 62 Te 0.58852534138822 0.58333333333333 0.85321006529923 127.600 > 61 63 Te 0.58852534138822 0.91666666666667 0.85321006529923 127.600 > 61 64 Te 0.08852534138822 0.25000000000000 0.64678993470077 127.600 > 64 65 Te 0.08852534138822 0.58333333333333 0.64678993470077 127.600 > 64 66 Te 0.08852534138822 0.91666666666667 0.64678993470077 127.600 > 64 67 Te 0.74237378438620 0.25000000000000 0.20178103843560 127.600 > 67 68 Te 0.74237378438620 0.58333333333333 0.20178103843560 127.600 > 67 69 Te 0.74237378438620 0.91666666666667 0.20178103843560 127.600 > 67 70 Te 0.75762621561380 0.08333333333333 0.70178103843560 127.600 > 70 71 Te 0.75762621561380 0.41666666666667 0.70178103843560 127.600 > 70 72 Te 0.75762621561380 0.75000000000000 0.70178103843560 127.600 > 70 73 I 0.07525334668031 0.08333333333333 0.17387827038679 126.904 > 73 74 I 0.07525334668031 0.41666666666667 0.17387827038679 126.904 > 73 75 I 0.07525334668031 0.75000000000000 0.17387827038679 126.904 > 73 76 I 0.92474665331969 0.25000000000000 0.82612172961321 126.904 > 76 77 I 0.92474665331969 0.58333333333333 0.82612172961321 126.904 > 76 78 I 0.92474665331969 0.91666666666667 0.82612172961321 126.904 > 76 79 I 0.57525334668031 0.08333333333333 0.32612172961321 126.904 > 79 80 I 0.57525334668031 0.41666666666667 0.32612172961321 126.904 > 79 81 I 0.57525334668031 0.75000000000000 0.32612172961321 126.904 > 79 82 I 0.42474665331969 0.25000000000000 0.67387827038679 126.904 > 82 83 I 0.42474665331969 0.58333333333333 0.67387827038679 126.904 > 82 84 I 0.42474665331969 0.91666666666667 0.67387827038679 126.904 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3666263 0.0000000 0.0000000 0.0000000 10.9595811 0.0000000 0.0000000 0.0000000 9.6468906 -------------------------- Born effective charges -------------------------- 1 In 1.7408148 0.0000000 -0.5855797 0.0000000 2.4466542 0.0000000 -0.4608509 0.0000000 1.7146478 2 In 2.9500357 0.0000000 -0.6094820 0.0000000 2.9114164 0.0000000 -0.5726326 0.0000000 1.8105366 3 In 1.8259714 0.0000000 -0.1259224 0.0000000 2.5705117 0.0000000 -0.6774395 0.0000000 1.0647565 4 In 1.8259714 0.0000000 -0.1259224 0.0000000 2.5705117 0.0000000 -0.6774395 0.0000000 1.0647565 5 In 1.7408148 0.0000000 -0.5855797 0.0000000 2.4466542 0.0000000 -0.4608509 0.0000000 1.7146478 6 In 1.8259714 0.0000000 0.1259224 0.0000000 2.5705117 0.0000000 0.6774395 0.0000000 1.0647565 7 In 2.9500357 0.0000000 -0.6094820 0.0000000 2.9114164 0.0000000 -0.5726326 0.0000000 1.8105366 8 In 1.8259714 0.0000000 0.1259224 0.0000000 2.5705117 0.0000000 0.6774395 0.0000000 1.0647565 9 In 1.7408148 0.0000000 0.5855797 0.0000000 2.4466542 0.0000000 0.4608509 0.0000000 1.7146478 10 In 1.7408148 0.0000000 0.5855797 0.0000000 2.4466542 0.0000000 0.4608509 0.0000000 1.7146478 11 In 2.9500357 0.0000000 0.6094820 0.0000000 2.9114164 0.0000000 0.5726326 0.0000000 1.8105366 12 In 2.9500357 0.0000000 0.6094820 0.0000000 2.9114164 0.0000000 0.5726326 0.0000000 1.8105366 13 Te -1.3379401 0.0000000 0.5543006 0.0000000 -2.2892448 0.0000000 1.0076591 0.0000000 -0.8618774 14 Te -1.2771753 0.0000000 -0.6402411 0.0000000 -2.2920241 0.0000000 -0.3311398 0.0000000 -0.9188539 15 Te -1.2771753 0.0000000 -0.6402411 0.0000000 -2.2920241 0.0000000 -0.3311398 0.0000000 -0.9188539 16 Te -1.2771753 0.0000000 0.6402411 0.0000000 -2.2920241 0.0000000 0.3311398 0.0000000 -0.9188539 17 Te -1.2771753 0.0000000 0.6402411 0.0000000 -2.2920241 0.0000000 0.3311398 0.0000000 -0.9188539 18 Te -1.3974543 0.0000000 0.0929172 0.0000000 -2.6193453 0.0000000 0.1683088 0.0000000 -1.0900702 19 Te -1.3974543 0.0000000 -0.0929172 0.0000000 -2.6193453 0.0000000 -0.1683088 0.0000000 -1.0900702 20 Te -1.3379401 0.0000000 -0.5543006 0.0000000 -2.2892448 0.0000000 -1.0076591 0.0000000 -0.8618774 21 Te -1.3974543 0.0000000 -0.0929172 0.0000000 -2.6193453 0.0000000 -0.1683088 0.0000000 -1.0900702 22 Te -1.3974543 0.0000000 0.0929172 0.0000000 -2.6193453 0.0000000 0.1683088 0.0000000 -1.0900702 23 Te -1.3379401 0.0000000 -0.5543006 0.0000000 -2.2892448 0.0000000 -1.0076591 0.0000000 -0.8618774 24 Te -1.3379401 0.0000000 0.5543006 0.0000000 -2.2892448 0.0000000 1.0076591 0.0000000 -0.8618774 25 I -2.5042521 0.0000000 -0.3447083 0.0000000 -0.7279682 0.0000000 -0.4107373 0.0000000 -1.7191393 26 I -2.5042521 0.0000000 -0.3447083 0.0000000 -0.7279682 0.0000000 -0.4107373 0.0000000 -1.7191393 27 I -2.5042521 0.0000000 0.3447083 0.0000000 -0.7279682 0.0000000 0.4107373 0.0000000 -1.7191393 28 I -2.5042521 0.0000000 0.3447083 0.0000000 -0.7279682 0.0000000 0.4107373 0.0000000 -1.7191393 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 4, 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[ 7, 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[ 37, 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[ 40, 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[ 52, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 20:19:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:19:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.566900980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.314277030000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705318620000000 Atomic positions (fractional): 1 In 0.81873796497591 0.25000000000000 0.48592701956908 114.818 2 In 0.34846103024415 0.25000000000000 0.36658987779100 114.818 3 In 0.94355620066293 0.25000000000000 0.60640832396515 114.818 4 In 0.05644379933707 0.75000000000000 0.39359167603485 114.818 5 In 0.18126203502409 0.75000000000000 0.51407298043092 114.818 6 In 0.55644379933707 0.75000000000000 0.10640832396515 114.818 7 In 0.65153896975585 0.75000000000000 0.63341012220900 114.818 8 In 0.44355620066293 0.25000000000000 0.89359167603485 114.818 9 In 0.68126203502409 0.75000000000000 0.98592701956908 114.818 10 In 0.31873796497591 0.25000000000000 0.01407298043092 114.818 11 In 0.84846103024415 0.25000000000000 0.13341012220900 114.818 12 In 0.15153896975585 0.75000000000000 0.86658987779100 114.818 13 Te 0.24237378438620 0.75000000000000 0.29821896156440 127.600 14 Te 0.15569345955020 0.75000000000000 0.00899195023061 127.600 15 Te 0.84430654044980 0.25000000000000 0.99100804976939 127.600 16 Te 0.34430654044980 0.25000000000000 0.50899195023061 127.600 17 Te 0.65569345955020 0.75000000000000 0.49100804976939 127.600 18 Te 0.91147465861178 0.25000000000000 0.35321006529922 127.600 19 Te 0.41147465861178 0.25000000000000 0.14678993470078 127.600 20 Te 0.25762621561380 0.25000000000000 0.79821896156440 127.600 21 Te 0.58852534138822 0.75000000000000 0.85321006529923 127.600 22 Te 0.08852534138822 0.75000000000000 0.64678993470077 127.600 23 Te 0.74237378438620 0.75000000000000 0.20178103843560 127.600 24 Te 0.75762621561380 0.25000000000000 0.70178103843560 127.600 25 I 0.07525334668031 0.25000000000000 0.17387827038679 126.904 26 I 0.92474665331969 0.75000000000000 0.82612172961321 126.904 27 I 0.57525334668031 0.25000000000000 0.32612172961321 126.904 28 I 0.42474665331969 0.75000000000000 0.67387827038679 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.566900980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.942831090000002 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705318620000000 Atomic positions (fractional): 1 In 0.81873796497591 0.08333333333333 0.48592701956908 114.818 > 1 2 In 0.81873796497591 0.41666666666667 0.48592701956908 114.818 > 1 3 In 0.81873796497591 0.75000000000000 0.48592701956908 114.818 > 1 4 In 0.34846103024415 0.08333333333333 0.36658987779100 114.818 > 4 5 In 0.34846103024415 0.41666666666667 0.36658987779100 114.818 > 4 6 In 0.34846103024415 0.75000000000000 0.36658987779100 114.818 > 4 7 In 0.94355620066293 0.08333333333333 0.60640832396515 114.818 > 7 8 In 0.94355620066293 0.41666666666667 0.60640832396515 114.818 > 7 9 In 0.94355620066293 0.75000000000000 0.60640832396515 114.818 > 7 10 In 0.05644379933707 0.25000000000000 0.39359167603485 114.818 > 10 11 In 0.05644379933707 0.58333333333333 0.39359167603485 114.818 > 10 12 In 0.05644379933707 0.91666666666667 0.39359167603485 114.818 > 10 13 In 0.18126203502409 0.25000000000000 0.51407298043092 114.818 > 13 14 In 0.18126203502409 0.58333333333333 0.51407298043092 114.818 > 13 15 In 0.18126203502409 0.91666666666667 0.51407298043092 114.818 > 13 16 In 0.55644379933707 0.25000000000000 0.10640832396515 114.818 > 16 17 In 0.55644379933707 0.58333333333333 0.10640832396515 114.818 > 16 18 In 0.55644379933707 0.91666666666667 0.10640832396515 114.818 > 16 19 In 0.65153896975585 0.25000000000000 0.63341012220900 114.818 > 19 20 In 0.65153896975585 0.58333333333333 0.63341012220900 114.818 > 19 21 In 0.65153896975585 0.91666666666667 0.63341012220900 114.818 > 19 22 In 0.44355620066293 0.08333333333333 0.89359167603485 114.818 > 22 23 In 0.44355620066293 0.41666666666667 0.89359167603485 114.818 > 22 24 In 0.44355620066293 0.75000000000000 0.89359167603485 114.818 > 22 25 In 0.68126203502409 0.25000000000000 0.98592701956908 114.818 > 25 26 In 0.68126203502409 0.58333333333333 0.98592701956908 114.818 > 25 27 In 0.68126203502409 0.91666666666667 0.98592701956908 114.818 > 25 28 In 0.31873796497591 0.08333333333333 0.01407298043092 114.818 > 28 29 In 0.31873796497591 0.41666666666667 0.01407298043092 114.818 > 28 30 In 0.31873796497591 0.75000000000000 0.01407298043092 114.818 > 28 31 In 0.84846103024415 0.08333333333333 0.13341012220900 114.818 > 31 32 In 0.84846103024415 0.41666666666667 0.13341012220900 114.818 > 31 33 In 0.84846103024415 0.75000000000000 0.13341012220900 114.818 > 31 34 In 0.15153896975585 0.25000000000000 0.86658987779100 114.818 > 34 35 In 0.15153896975585 0.58333333333333 0.86658987779100 114.818 > 34 36 In 0.15153896975585 0.91666666666667 0.86658987779100 114.818 > 34 37 Te 0.24237378438620 0.25000000000000 0.29821896156440 127.600 > 37 38 Te 0.24237378438620 0.58333333333333 0.29821896156440 127.600 > 37 39 Te 0.24237378438620 0.91666666666667 0.29821896156440 127.600 > 37 40 Te 0.15569345955020 0.25000000000000 0.00899195023061 127.600 > 40 41 Te 0.15569345955020 0.58333333333333 0.00899195023061 127.600 > 40 42 Te 0.15569345955020 0.91666666666667 0.00899195023061 127.600 > 40 43 Te 0.84430654044980 0.08333333333333 0.99100804976939 127.600 > 43 44 Te 0.84430654044980 0.41666666666667 0.99100804976939 127.600 > 43 45 Te 0.84430654044980 0.75000000000000 0.99100804976939 127.600 > 43 46 Te 0.34430654044980 0.08333333333333 0.50899195023061 127.600 > 46 47 Te 0.34430654044980 0.41666666666667 0.50899195023061 127.600 > 46 48 Te 0.34430654044980 0.75000000000000 0.50899195023061 127.600 > 46 49 Te 0.65569345955020 0.25000000000000 0.49100804976939 127.600 > 49 50 Te 0.65569345955020 0.58333333333333 0.49100804976939 127.600 > 49 51 Te 0.65569345955020 0.91666666666667 0.49100804976939 127.600 > 49 52 Te 0.91147465861178 0.08333333333333 0.35321006529922 127.600 > 52 53 Te 0.91147465861178 0.41666666666667 0.35321006529922 127.600 > 52 54 Te 0.91147465861178 0.75000000000000 0.35321006529922 127.600 > 52 55 Te 0.41147465861178 0.08333333333333 0.14678993470078 127.600 > 55 56 Te 0.41147465861178 0.41666666666667 0.14678993470078 127.600 > 55 57 Te 0.41147465861178 0.75000000000000 0.14678993470078 127.600 > 55 58 Te 0.25762621561380 0.08333333333333 0.79821896156440 127.600 > 58 59 Te 0.25762621561380 0.41666666666667 0.79821896156440 127.600 > 58 60 Te 0.25762621561380 0.75000000000000 0.79821896156440 127.600 > 58 61 Te 0.58852534138822 0.25000000000000 0.85321006529923 127.600 > 61 62 Te 0.58852534138822 0.58333333333333 0.85321006529923 127.600 > 61 63 Te 0.58852534138822 0.91666666666667 0.85321006529923 127.600 > 61 64 Te 0.08852534138822 0.25000000000000 0.64678993470077 127.600 > 64 65 Te 0.08852534138822 0.58333333333333 0.64678993470077 127.600 > 64 66 Te 0.08852534138822 0.91666666666667 0.64678993470077 127.600 > 64 67 Te 0.74237378438620 0.25000000000000 0.20178103843560 127.600 > 67 68 Te 0.74237378438620 0.58333333333333 0.20178103843560 127.600 > 67 69 Te 0.74237378438620 0.91666666666667 0.20178103843560 127.600 > 67 70 Te 0.75762621561380 0.08333333333333 0.70178103843560 127.600 > 70 71 Te 0.75762621561380 0.41666666666667 0.70178103843560 127.600 > 70 72 Te 0.75762621561380 0.75000000000000 0.70178103843560 127.600 > 70 73 I 0.07525334668031 0.08333333333333 0.17387827038679 126.904 > 73 74 I 0.07525334668031 0.41666666666667 0.17387827038679 126.904 > 73 75 I 0.07525334668031 0.75000000000000 0.17387827038679 126.904 > 73 76 I 0.92474665331969 0.25000000000000 0.82612172961321 126.904 > 76 77 I 0.92474665331969 0.58333333333333 0.82612172961321 126.904 > 76 78 I 0.92474665331969 0.91666666666667 0.82612172961321 126.904 > 76 79 I 0.57525334668031 0.08333333333333 0.32612172961321 126.904 > 79 80 I 0.57525334668031 0.41666666666667 0.32612172961321 126.904 > 79 81 I 0.57525334668031 0.75000000000000 0.32612172961321 126.904 > 79 82 I 0.42474665331969 0.25000000000000 0.67387827038679 126.904 > 82 83 I 0.42474665331969 0.58333333333333 0.67387827038679 126.904 > 82 84 I 0.42474665331969 0.91666666666667 0.67387827038679 126.904 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3666263 0.0000000 0.0000000 0.0000000 10.9595811 0.0000000 0.0000000 0.0000000 9.6468906 -------------------------- Born effective charges -------------------------- 1 In 1.7408148 0.0000000 -0.5855797 0.0000000 2.4466542 0.0000000 -0.4608509 0.0000000 1.7146478 2 In 2.9500357 0.0000000 -0.6094820 0.0000000 2.9114164 0.0000000 -0.5726326 0.0000000 1.8105366 3 In 1.8259714 0.0000000 -0.1259224 0.0000000 2.5705117 0.0000000 -0.6774395 0.0000000 1.0647565 4 In 1.8259714 0.0000000 -0.1259224 0.0000000 2.5705117 0.0000000 -0.6774395 0.0000000 1.0647565 5 In 1.7408148 0.0000000 -0.5855797 0.0000000 2.4466542 0.0000000 -0.4608509 0.0000000 1.7146478 6 In 1.8259714 0.0000000 0.1259224 0.0000000 2.5705117 0.0000000 0.6774395 0.0000000 1.0647565 7 In 2.9500357 0.0000000 -0.6094820 0.0000000 2.9114164 0.0000000 -0.5726326 0.0000000 1.8105366 8 In 1.8259714 0.0000000 0.1259224 0.0000000 2.5705117 0.0000000 0.6774395 0.0000000 1.0647565 9 In 1.7408148 0.0000000 0.5855797 0.0000000 2.4466542 0.0000000 0.4608509 0.0000000 1.7146478 10 In 1.7408148 0.0000000 0.5855797 0.0000000 2.4466542 0.0000000 0.4608509 0.0000000 1.7146478 11 In 2.9500357 0.0000000 0.6094820 0.0000000 2.9114164 0.0000000 0.5726326 0.0000000 1.8105366 12 In 2.9500357 0.0000000 0.6094820 0.0000000 2.9114164 0.0000000 0.5726326 0.0000000 1.8105366 13 Te -1.3379401 0.0000000 0.5543006 0.0000000 -2.2892448 0.0000000 1.0076591 0.0000000 -0.8618774 14 Te -1.2771753 0.0000000 -0.6402411 0.0000000 -2.2920241 0.0000000 -0.3311398 0.0000000 -0.9188539 15 Te -1.2771753 0.0000000 -0.6402411 0.0000000 -2.2920241 0.0000000 -0.3311398 0.0000000 -0.9188539 16 Te -1.2771753 0.0000000 0.6402411 0.0000000 -2.2920241 0.0000000 0.3311398 0.0000000 -0.9188539 17 Te -1.2771753 0.0000000 0.6402411 0.0000000 -2.2920241 0.0000000 0.3311398 0.0000000 -0.9188539 18 Te -1.3974543 0.0000000 0.0929172 0.0000000 -2.6193453 0.0000000 0.1683088 0.0000000 -1.0900702 19 Te -1.3974543 0.0000000 -0.0929172 0.0000000 -2.6193453 0.0000000 -0.1683088 0.0000000 -1.0900702 20 Te -1.3379401 0.0000000 -0.5543006 0.0000000 -2.2892448 0.0000000 -1.0076591 0.0000000 -0.8618774 21 Te -1.3974543 0.0000000 -0.0929172 0.0000000 -2.6193453 0.0000000 -0.1683088 0.0000000 -1.0900702 22 Te -1.3974543 0.0000000 0.0929172 0.0000000 -2.6193453 0.0000000 0.1683088 0.0000000 -1.0900702 23 Te -1.3379401 0.0000000 -0.5543006 0.0000000 -2.2892448 0.0000000 -1.0076591 0.0000000 -0.8618774 24 Te -1.3379401 0.0000000 0.5543006 0.0000000 -2.2892448 0.0000000 1.0076591 0.0000000 -0.8618774 25 I -2.5042521 0.0000000 -0.3447083 0.0000000 -0.7279682 0.0000000 -0.4107373 0.0000000 -1.7191393 26 I -2.5042521 0.0000000 -0.3447083 0.0000000 -0.7279682 0.0000000 -0.4107373 0.0000000 -1.7191393 27 I -2.5042521 0.0000000 0.3447083 0.0000000 -0.7279682 0.0000000 0.4107373 0.0000000 -1.7191393 28 I -2.5042521 0.0000000 0.3447083 0.0000000 -0.7279682 0.0000000 0.4107373 0.0000000 -1.7191393 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 3 ] 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: 0.42, Number of G-points: 287, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.507 ( 0.000 0.000 0.000) 0.000 0.575 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.713 ( 0.000 0.000 0.000) 0.000 0.725 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.876 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.002 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.216 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.597 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.065 ( 0.000 0.000 0.000) 0.000 5.146 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 5.503 ( 0.000 0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 5.691 ( 0.000 0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 5.975 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.186 ( 8.428 0.000 0.000) 8.428 0.225 ( 9.775 0.000 0.000) 9.775 0.334 ( 12.693 0.000 0.000) 12.693 0.492 ( -1.789 0.000 0.000) 1.789 0.565 ( -5.040 0.000 0.000) 5.040 0.576 ( -1.307 0.000 0.000) 1.307 0.728 ( 1.073 0.000 0.000) 1.073 0.734 ( -2.524 0.000 0.000) 2.524 0.785 ( -2.145 0.000 0.000) 2.145 0.847 ( -1.969 0.000 0.000) 1.969 0.874 ( 0.176 0.000 0.000) 0.176 0.948 ( -2.045 0.000 0.000) 2.045 0.968 ( 1.268 0.000 0.000) 1.268 0.986 ( 0.536 0.000 0.000) 0.536 1.003 ( -0.069 0.000 0.000) 0.069 1.024 ( 0.485 0.000 0.000) 0.485 1.047 ( -0.702 0.000 0.000) 0.702 1.107 ( -2.260 0.000 0.000) 2.260 1.150 ( 0.098 0.000 0.000) 0.098 1.154 ( 0.438 0.000 0.000) 0.438 1.161 ( -0.306 0.000 0.000) 0.306 1.178 ( 0.190 0.000 0.000) 0.190 1.222 ( 0.586 0.000 0.000) 0.586 1.254 ( -0.614 0.000 0.000) 0.614 1.290 ( 0.857 0.000 0.000) 0.857 1.309 ( 0.103 0.000 0.000) 0.103 1.352 ( 2.531 0.000 0.000) 2.531 1.430 ( 0.101 0.000 0.000) 0.101 1.438 ( -0.175 0.000 0.000) 0.175 1.463 ( 3.213 0.000 0.000) 3.213 1.465 ( -2.245 0.000 0.000) 2.245 1.567 ( -0.692 0.000 0.000) 0.692 1.598 ( -0.518 0.000 0.000) 0.518 1.620 ( -2.017 0.000 0.000) 2.017 1.832 ( -1.335 0.000 0.000) 1.335 1.892 ( -3.238 0.000 0.000) 3.238 1.937 ( 2.428 0.000 0.000) 2.428 1.956 ( 1.605 0.000 0.000) 1.605 1.991 ( 0.895 0.000 0.000) 0.895 2.031 ( -1.671 0.000 0.000) 1.671 2.748 ( -0.206 0.000 0.000) 0.206 2.748 ( -0.575 0.000 0.000) 0.575 2.766 ( 0.339 0.000 0.000) 0.339 2.767 ( 0.311 0.000 0.000) 0.311 3.470 ( 0.217 0.000 0.000) 0.217 3.482 ( 0.913 0.000 0.000) 0.913 3.492 ( -0.779 0.000 0.000) 0.779 3.517 ( -0.004 0.000 0.000) 0.004 3.763 ( 0.145 0.000 0.000) 0.145 3.768 ( 0.118 0.000 0.000) 0.118 3.895 ( 0.557 0.000 0.000) 0.557 3.913 ( -0.459 0.000 0.000) 0.459 3.942 ( -0.272 0.000 0.000) 0.272 3.942 ( -0.333 0.000 0.000) 0.333 3.972 ( 0.419 0.000 0.000) 0.419 3.974 ( 0.416 0.000 0.000) 0.416 4.142 ( 0.109 0.000 0.000) 0.109 4.144 ( 0.062 0.000 0.000) 0.062 4.170 ( -0.059 0.000 0.000) 0.059 4.177 ( -0.342 0.000 0.000) 0.342 4.340 ( 0.986 0.000 0.000) 0.986 4.344 ( 0.318 0.000 0.000) 0.318 4.386 ( 0.353 0.000 0.000) 0.353 4.394 ( 0.388 0.000 0.000) 0.388 4.406 ( -0.369 0.000 0.000) 0.369 4.414 ( -0.345 0.000 0.000) 0.345 4.606 ( 3.767 0.000 0.000) 3.767 4.769 ( -3.715 0.000 0.000) 3.715 4.888 ( 1.474 0.000 0.000) 1.474 4.919 ( 1.698 0.000 0.000) 1.698 5.036 ( -0.387 0.000 0.000) 0.387 5.052 ( -1.698 0.000 0.000) 1.698 5.184 ( 2.447 0.000 0.000) 2.447 5.265 ( -1.075 0.000 0.000) 1.075 5.326 ( 0.863 0.000 0.000) 0.863 5.365 ( -0.400 0.000 0.000) 0.400 5.441 ( 0.155 0.000 0.000) 0.155 5.478 ( 0.433 0.000 0.000) 0.433 5.486 ( -1.179 0.000 0.000) 1.179 5.500 ( -0.311 0.000 0.000) 0.311 5.681 ( -0.303 0.000 0.000) 0.303 5.684 ( -0.492 0.000 0.000) 0.492 5.981 ( 0.562 0.000 0.000) 0.562 5.983 ( 0.545 0.000 0.000) 0.545 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( -6.525 0.000 0.000) 6.525 0.351 ( 6.525 0.000 0.000) 6.525 0.405 ( -6.439 0.000 0.000) 6.439 0.405 ( 6.439 0.000 0.000) 6.439 0.556 ( -0.660 0.000 0.000) 0.660 0.556 ( 0.660 0.000 0.000) 0.660 0.749 ( -1.036 0.000 0.000) 1.036 0.749 ( 1.036 0.000 0.000) 1.036 0.774 ( -7.400 0.000 0.000) 7.400 0.774 ( 7.400 0.000 0.000) 7.400 0.899 ( -2.098 0.000 0.000) 2.098 0.899 ( 2.098 0.000 0.000) 2.098 0.997 ( -0.436 0.000 0.000) 0.436 0.997 ( 0.436 0.000 0.000) 0.436 1.011 ( -2.809 0.000 0.000) 2.809 1.011 ( 2.809 0.000 0.000) 2.809 1.034 ( -1.830 0.000 0.000) 1.830 1.034 ( 1.830 0.000 0.000) 1.830 1.154 ( -0.280 0.000 0.000) 0.280 1.154 ( 0.280 0.000 0.000) 0.280 1.175 ( -0.959 0.000 0.000) 0.959 1.175 ( 0.959 0.000 0.000) 0.959 1.238 ( -0.812 0.000 0.000) 0.812 1.238 ( 0.812 0.000 0.000) 0.812 1.306 ( -0.466 0.000 0.000) 0.466 1.306 ( 0.466 0.000 0.000) 0.466 1.412 ( -2.708 0.000 0.000) 2.708 1.412 ( 2.708 0.000 0.000) 2.708 1.433 ( -0.197 0.000 0.000) 0.197 1.433 ( 0.197 0.000 0.000) 0.197 1.541 ( -2.964 0.000 0.000) 2.964 1.541 ( 2.964 0.000 0.000) 2.964 1.585 ( -0.613 0.000 0.000) 0.613 1.585 ( 0.613 0.000 0.000) 0.613 1.834 ( -1.621 0.000 0.000) 1.621 1.834 ( 1.621 0.000 0.000) 1.621 1.987 ( -2.186 0.000 0.000) 2.186 1.987 ( 2.186 0.000 0.000) 2.186 1.989 ( -1.032 0.000 0.000) 1.032 1.989 ( 1.032 0.000 0.000) 1.032 2.744 ( -0.120 0.000 0.000) 0.120 2.744 ( 0.120 0.000 0.000) 0.120 2.771 ( -0.021 0.000 0.000) 0.021 2.771 ( 0.021 0.000 0.000) 0.021 3.477 ( -0.540 0.000 0.000) 0.540 3.477 ( 0.540 0.000 0.000) 0.540 3.506 ( -0.992 0.000 0.000) 0.992 3.506 ( 0.992 0.000 0.000) 0.992 3.768 ( -0.171 0.000 0.000) 0.171 3.768 ( 0.171 0.000 0.000) 0.171 3.904 ( -0.335 0.000 0.000) 0.335 3.904 ( 0.335 0.000 0.000) 0.335 3.938 ( -0.004 0.000 0.000) 0.004 3.938 ( 0.004 0.000 0.000) 0.004 3.978 ( -0.071 0.000 0.000) 0.071 3.978 ( 0.071 0.000 0.000) 0.071 4.144 ( -0.058 0.000 0.000) 0.058 4.144 ( 0.058 0.000 0.000) 0.058 4.171 ( -0.198 0.000 0.000) 0.198 4.171 ( 0.198 0.000 0.000) 0.198 4.352 ( -0.081 0.000 0.000) 0.081 4.352 ( 0.081 0.000 0.000) 0.081 4.396 ( -0.514 0.000 0.000) 0.514 4.396 ( 0.514 0.000 0.000) 0.514 4.404 ( -0.514 0.000 0.000) 0.514 4.404 ( 0.514 0.000 0.000) 0.514 4.689 ( -3.761 0.000 0.000) 3.761 4.689 ( 3.761 0.000 0.000) 3.761 4.922 ( -1.242 0.000 0.000) 1.242 4.922 ( 1.242 0.000 0.000) 1.242 5.031 ( -0.155 0.000 0.000) 0.155 5.031 ( 0.155 0.000 0.000) 0.155 5.233 ( -1.926 0.000 0.000) 1.926 5.233 ( 1.926 0.000 0.000) 1.926 5.348 ( -1.052 0.000 0.000) 1.052 5.348 ( 1.052 0.000 0.000) 1.052 5.457 ( -1.251 0.000 0.000) 1.251 5.457 ( 1.251 0.000 0.000) 1.251 5.490 ( -0.605 0.000 0.000) 0.605 5.490 ( 0.605 0.000 0.000) 0.605 5.677 ( -0.081 0.000 0.000) 0.081 5.677 ( 0.081 0.000 0.000) 0.081 5.989 ( -0.061 0.000 0.000) 0.061 5.989 ( 0.061 0.000 0.000) 0.061 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( 0.000 13.566 0.000) 13.566 0.211 ( 0.000 11.842 0.000) 11.842 0.432 ( 0.000 19.365 0.000) 19.365 0.577 ( 0.000 2.153 0.000) 2.153 0.587 ( 0.000 -3.350 0.000) 3.350 0.663 ( 0.000 12.288 0.000) 12.288 0.728 ( 0.000 6.972 0.000) 6.972 0.808 ( 0.000 -3.777 0.000) 3.777 0.876 ( 0.000 3.958 0.000) 3.958 0.884 ( 0.000 6.573 0.000) 6.573 0.962 ( 0.000 -1.940 0.000) 1.940 0.971 ( 0.000 6.442 0.000) 6.442 1.000 ( 0.000 -0.760 0.000) 0.760 1.062 ( 0.000 6.663 0.000) 6.663 1.070 ( 0.000 4.926 0.000) 4.926 1.082 ( 0.000 7.856 0.000) 7.856 1.087 ( 0.000 5.709 0.000) 5.709 1.130 ( 0.000 3.825 0.000) 3.825 1.148 ( 0.000 5.549 0.000) 5.549 1.162 ( 0.000 -0.148 0.000) 0.148 1.292 ( 0.000 12.022 0.000) 12.022 1.302 ( 0.000 11.897 0.000) 11.897 1.317 ( 0.000 0.511 0.000) 0.511 1.333 ( 0.000 10.302 0.000) 10.302 1.377 ( 0.000 9.685 0.000) 9.685 1.383 ( 0.000 4.558 0.000) 4.558 1.390 ( 0.000 8.443 0.000) 8.443 1.440 ( 0.000 5.717 0.000) 5.717 1.465 ( 0.000 -1.128 0.000) 1.128 1.561 ( 0.000 2.268 0.000) 2.268 1.568 ( 0.000 8.375 0.000) 8.375 1.580 ( 0.000 -1.072 0.000) 1.072 1.618 ( 0.000 9.591 0.000) 9.591 1.656 ( 0.000 3.894 0.000) 3.894 1.867 ( 0.000 -1.789 0.000) 1.789 1.870 ( 0.000 -0.112 0.000) 0.112 1.923 ( 0.000 -2.231 0.000) 2.231 1.924 ( 0.000 -0.932 0.000) 0.932 1.942 ( 0.000 -1.763 0.000) 1.763 2.027 ( 0.000 -2.123 0.000) 2.123 2.739 ( 0.000 -1.119 0.000) 1.119 2.743 ( 0.000 -1.579 0.000) 1.579 2.745 ( 0.000 -1.231 0.000) 1.231 2.746 ( 0.000 -1.298 0.000) 1.298 3.453 ( 0.000 -1.156 0.000) 1.156 3.455 ( 0.000 -1.638 0.000) 1.638 3.485 ( 0.000 -1.616 0.000) 1.616 3.493 ( 0.000 -1.848 0.000) 1.848 3.735 ( 0.000 -2.248 0.000) 2.248 3.739 ( 0.000 -2.381 0.000) 2.381 3.851 ( 0.000 -2.962 0.000) 2.962 3.863 ( 0.000 -3.496 0.000) 3.496 4.004 ( 0.000 4.351 0.000) 4.351 4.006 ( 0.000 3.402 0.000) 3.402 4.007 ( 0.000 3.422 0.000) 3.422 4.015 ( 0.000 3.727 0.000) 3.727 4.198 ( 0.000 2.542 0.000) 2.542 4.204 ( 0.000 5.424 0.000) 5.424 4.215 ( 0.000 2.802 0.000) 2.802 4.301 ( 0.000 0.522 0.000) 0.522 4.313 ( 0.000 -1.814 0.000) 1.814 4.327 ( 0.000 0.663 0.000) 0.663 4.399 ( 0.000 0.854 0.000) 0.854 4.413 ( 0.000 -0.806 0.000) 0.806 4.473 ( 0.000 7.022 0.000) 7.022 4.573 ( 0.000 2.537 0.000) 2.537 4.641 ( 0.000 4.355 0.000) 4.355 4.829 ( 0.000 0.224 0.000) 0.224 4.861 ( 0.000 -0.837 0.000) 0.837 4.871 ( 0.000 0.239 0.000) 0.239 5.027 ( 0.000 -1.453 0.000) 1.453 5.051 ( 0.000 -1.451 0.000) 1.451 5.139 ( 0.000 -0.741 0.000) 0.741 5.186 ( 0.000 -0.898 0.000) 0.898 5.264 ( 0.000 -1.332 0.000) 1.332 5.297 ( 0.000 -1.730 0.000) 1.730 5.413 ( 0.000 -2.888 0.000) 2.888 5.423 ( 0.000 -3.757 0.000) 3.757 5.461 ( 0.000 -3.969 0.000) 3.969 5.466 ( 0.000 -3.762 0.000) 3.762 5.675 ( 0.000 -0.657 0.000) 0.657 5.680 ( 0.000 -0.985 0.000) 0.985 5.957 ( 0.000 -1.606 0.000) 1.606 5.958 ( 0.000 -1.685 0.000) 1.685 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 4.876 8.221 0.000) 9.558 0.340 ( 10.605 4.368 0.000) 11.470 0.452 ( 0.879 11.426 0.000) 11.459 0.563 ( -1.021 3.875 0.000) 4.007 0.578 ( -0.752 1.772 0.000) 1.925 0.668 ( -1.721 12.502 0.000) 12.620 0.781 ( 1.306 8.196 0.000) 8.299 0.786 ( -0.483 0.448 0.000) 0.659 0.827 ( -2.216 4.514 0.000) 5.028 0.867 ( -0.077 0.821 0.000) 0.825 0.942 ( -0.756 4.508 0.000) 4.571 0.960 ( -2.726 4.718 0.000) 5.449 0.985 ( -0.227 1.075 0.000) 1.099 0.985 ( 0.378 -0.629 0.000) 0.734 1.062 ( -1.526 3.818 0.000) 4.112 1.070 ( -1.184 7.009 0.000) 7.108 1.106 ( -1.305 6.309 0.000) 6.443 1.125 ( -1.387 4.070 0.000) 4.300 1.176 ( 1.533 3.991 0.000) 4.275 1.189 ( 1.702 3.470 0.000) 3.864 1.291 ( -0.115 10.281 0.000) 10.281 1.294 ( -0.667 10.947 0.000) 10.967 1.341 ( 0.896 10.838 0.000) 10.875 1.361 ( 2.882 3.968 0.000) 4.904 1.375 ( -0.659 8.849 0.000) 8.873 1.385 ( 0.621 9.083 0.000) 9.104 1.399 ( 0.771 6.918 0.000) 6.960 1.447 ( -0.785 -0.049 0.000) 0.787 1.468 ( 2.457 2.400 0.000) 3.434 1.551 ( -0.496 1.273 0.000) 1.366 1.566 ( -0.157 7.486 0.000) 7.487 1.586 ( -0.401 -0.140 0.000) 0.425 1.603 ( -0.838 10.317 0.000) 10.351 1.629 ( -2.087 4.728 0.000) 5.168 1.821 ( -1.536 -1.004 0.000) 1.835 1.867 ( -3.180 -2.281 0.000) 3.914 1.921 ( 2.074 -1.557 0.000) 2.594 1.944 ( 1.659 -0.983 0.000) 1.929 1.973 ( 0.891 -1.756 0.000) 1.970 2.009 ( -1.534 -1.974 0.000) 2.500 2.736 ( -0.399 -1.062 0.000) 1.135 2.737 ( -0.103 -1.028 0.000) 1.033 2.749 ( 0.360 -1.545 0.000) 1.587 2.752 ( 0.243 -1.342 0.000) 1.364 3.454 ( 0.144 -1.386 0.000) 1.393 3.465 ( 0.829 -1.599 0.000) 1.801 3.475 ( -0.685 -1.519 0.000) 1.666 3.496 ( -0.047 -1.994 0.000) 1.995 3.740 ( 0.378 -2.076 0.000) 2.110 3.743 ( 0.311 -2.229 0.000) 2.251 3.851 ( 0.019 -3.208 0.000) 3.208 3.858 ( -0.353 -3.479 0.000) 3.497 4.003 ( 0.111 4.612 0.000) 4.613 4.008 ( 0.204 3.360 0.000) 3.366 4.011 ( 0.244 3.265 0.000) 3.274 4.016 ( -0.168 4.395 0.000) 4.399 4.194 ( -0.426 4.082 0.000) 4.104 4.200 ( -0.084 3.197 0.000) 3.198 4.210 ( -0.358 2.885 0.000) 2.907 4.234 ( -4.083 4.880 0.000) 6.363 4.314 ( 0.384 -1.568 0.000) 1.614 4.314 ( 0.737 -0.915 0.000) 1.175 4.409 ( 0.726 1.337 0.000) 1.521 4.426 ( 0.336 0.492 0.000) 0.596 4.477 ( 0.371 6.999 0.000) 7.008 4.535 ( -3.536 9.348 0.000) 9.994 4.617 ( 3.303 1.694 0.000) 3.712 4.768 ( -3.486 0.508 0.000) 3.523 4.875 ( 1.188 -1.178 0.000) 1.673 4.903 ( 1.286 -1.430 0.000) 1.924 5.022 ( -0.367 -1.424 0.000) 1.470 5.035 ( -1.391 -1.600 0.000) 2.120 5.172 ( 2.275 -1.082 0.000) 2.519 5.251 ( -1.089 -1.368 0.000) 1.749 5.297 ( 3.741 -4.790 0.000) 6.077 5.308 ( 0.758 -1.809 0.000) 1.962 5.408 ( -0.063 -3.175 0.000) 3.175 5.430 ( 0.538 -3.937 0.000) 3.973 5.448 ( -1.075 -3.750 0.000) 3.901 5.460 ( -0.481 -4.002 0.000) 4.031 5.673 ( -0.204 -0.618 0.000) 0.651 5.675 ( -0.346 -0.798 0.000) 0.870 5.963 ( 0.447 -1.759 0.000) 1.815 5.964 ( 0.440 -1.836 0.000) 1.888 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( -5.028 4.930 0.000) 7.042 0.389 ( 5.028 4.930 0.000) 7.042 0.543 ( -1.151 5.349 0.000) 5.471 0.543 ( 1.151 5.349 0.000) 5.471 0.570 ( -6.309 5.084 0.000) 8.103 0.570 ( 6.309 5.084 0.000) 8.103 0.797 ( -0.980 7.460 0.000) 7.524 0.797 ( 0.980 7.460 0.000) 7.524 0.838 ( -2.048 3.786 0.000) 4.304 0.838 ( 2.048 3.786 0.000) 4.304 0.951 ( -0.779 4.924 0.000) 4.985 0.951 ( 0.779 4.924 0.000) 4.985 0.991 ( -1.062 -0.125 0.000) 1.069 0.991 ( 1.062 -0.125 0.000) 1.069 1.004 ( -0.335 1.247 0.000) 1.291 1.004 ( 0.335 1.247 0.000) 1.291 1.109 ( -0.666 7.871 0.000) 7.899 1.109 ( 0.666 7.871 0.000) 7.899 1.201 ( -0.595 3.768 0.000) 3.814 1.201 ( 0.595 3.768 0.000) 3.814 1.286 ( -0.090 9.948 0.000) 9.949 1.286 ( 0.090 9.948 0.000) 9.949 1.361 ( -0.627 11.336 0.000) 11.354 1.361 ( 0.627 11.336 0.000) 11.354 1.399 ( -0.392 8.750 0.000) 8.759 1.399 ( 0.392 8.750 0.000) 8.759 1.424 ( -1.912 2.551 0.000) 3.188 1.424 ( 1.912 2.551 0.000) 3.188 1.530 ( -2.198 -0.788 0.000) 2.335 1.530 ( 2.198 -0.788 0.000) 2.335 1.565 ( -0.550 4.238 0.000) 4.273 1.565 ( 0.550 4.238 0.000) 4.273 1.596 ( -0.434 8.021 0.000) 8.033 1.596 ( 0.434 8.021 0.000) 8.033 1.816 ( -1.155 -1.604 0.000) 1.977 1.816 ( 1.155 -1.604 0.000) 1.977 1.962 ( -1.775 -2.280 0.000) 2.889 1.962 ( 1.775 -2.280 0.000) 2.889 1.978 ( -1.179 -1.091 0.000) 1.607 1.978 ( 1.179 -1.091 0.000) 1.607 2.733 ( -0.133 -0.898 0.000) 0.908 2.733 ( 0.133 -0.898 0.000) 0.908 2.755 ( -0.089 -1.490 0.000) 1.493 2.755 ( 0.089 -1.490 0.000) 1.493 3.461 ( -0.523 -1.404 0.000) 1.499 3.461 ( 0.523 -1.404 0.000) 1.499 3.485 ( -0.864 -1.895 0.000) 2.083 3.485 ( 0.864 -1.895 0.000) 2.083 3.746 ( -0.113 -1.998 0.000) 2.001 3.746 ( 0.113 -1.998 0.000) 2.001 3.852 ( -0.122 -3.439 0.000) 3.441 3.852 ( 0.122 -3.439 0.000) 3.441 4.009 ( -0.383 4.971 0.000) 4.986 4.009 ( 0.383 4.971 0.000) 4.986 4.012 ( -0.100 3.180 0.000) 3.182 4.012 ( 0.100 3.180 0.000) 3.182 4.191 ( -0.462 3.770 0.000) 3.799 4.191 ( 0.462 3.770 0.000) 3.799 4.203 ( -0.281 2.889 0.000) 2.902 4.203 ( 0.281 2.889 0.000) 2.902 4.323 ( -0.118 -1.198 0.000) 1.203 4.323 ( 0.118 -1.198 0.000) 1.203 4.424 ( -0.470 1.402 0.000) 1.479 4.424 ( 0.470 1.402 0.000) 1.479 4.491 ( -1.089 7.393 0.000) 7.473 4.491 ( 1.089 7.393 0.000) 7.473 4.693 ( -3.537 0.918 0.000) 3.654 4.693 ( 3.537 0.918 0.000) 3.654 4.903 ( -1.054 -1.716 0.000) 2.014 4.903 ( 1.054 -1.716 0.000) 2.014 5.018 ( -0.149 -1.399 0.000) 1.407 5.018 ( 0.149 -1.399 0.000) 1.407 5.219 ( -1.867 -1.335 0.000) 2.295 5.219 ( 1.867 -1.335 0.000) 2.295 5.323 ( -0.372 -2.402 0.000) 2.431 5.323 ( 0.372 -2.402 0.000) 2.431 5.421 ( -1.189 -3.514 0.000) 3.710 5.421 ( 1.189 -3.514 0.000) 3.710 5.445 ( -0.825 -4.226 0.000) 4.305 5.445 ( 0.825 -4.226 0.000) 4.305 5.670 ( -0.034 -0.588 0.000) 0.589 5.670 ( 0.034 -0.588 0.000) 0.589 5.969 ( -0.035 -1.932 0.000) 1.932 5.969 ( 0.035 -1.932 0.000) 1.932 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 0.000 12.671 0.000) 12.671 0.482 ( 0.000 16.128 0.000) 16.128 0.601 ( 0.000 4.502 0.000) 4.502 0.689 ( 0.000 8.660 0.000) 8.660 0.699 ( 0.000 9.545 0.000) 9.545 0.767 ( 0.000 0.667 0.000) 0.667 0.851 ( 0.000 5.228 0.000) 5.228 0.939 ( 0.000 3.146 0.000) 3.146 0.947 ( 0.000 13.328 0.000) 13.328 0.977 ( 0.000 3.428 0.000) 3.428 0.998 ( 0.000 5.120 0.000) 5.120 1.016 ( 0.000 3.092 0.000) 3.092 1.110 ( 0.000 3.876 0.000) 3.876 1.167 ( 0.000 5.128 0.000) 5.128 1.169 ( 0.000 5.346 0.000) 5.346 1.182 ( 0.000 6.475 0.000) 6.475 1.211 ( 0.000 7.406 0.000) 7.406 1.271 ( 0.000 9.233 0.000) 9.233 1.275 ( 0.000 8.024 0.000) 8.024 1.323 ( 0.000 9.176 0.000) 9.176 1.337 ( 0.000 2.161 0.000) 2.161 1.397 ( 0.000 1.159 0.000) 1.159 1.463 ( 0.000 1.448 0.000) 1.448 1.490 ( 0.000 2.355 0.000) 2.355 1.496 ( 0.000 2.823 0.000) 2.823 1.537 ( 0.000 2.351 0.000) 2.351 1.572 ( 0.000 13.242 0.000) 13.242 1.591 ( 0.000 9.192 0.000) 9.192 1.624 ( 0.000 11.266 0.000) 11.266 1.631 ( 0.000 9.144 0.000) 9.144 1.641 ( 0.000 6.814 0.000) 6.814 1.648 ( 0.000 12.261 0.000) 12.261 1.821 ( 0.000 -2.643 0.000) 2.643 1.863 ( 0.000 4.524 0.000) 4.524 1.868 ( 0.000 12.975 0.000) 12.975 1.871 ( 0.000 -2.609 0.000) 2.609 1.884 ( 0.000 8.953 0.000) 8.953 1.908 ( 0.000 -1.253 0.000) 1.253 1.921 ( 0.000 1.290 0.000) 1.290 1.987 ( 0.000 -1.298 0.000) 1.298 2.716 ( 0.000 -0.653 0.000) 0.653 2.720 ( 0.000 -0.438 0.000) 0.438 2.723 ( 0.000 -0.688 0.000) 0.688 2.725 ( 0.000 -0.509 0.000) 0.509 3.424 ( 0.000 -1.184 0.000) 1.184 3.432 ( 0.000 -0.675 0.000) 0.675 3.451 ( 0.000 -1.496 0.000) 1.496 3.453 ( 0.000 -1.863 0.000) 1.863 3.691 ( 0.000 -2.256 0.000) 2.256 3.691 ( 0.000 -2.006 0.000) 2.006 3.788 ( 0.000 -3.197 0.000) 3.197 3.793 ( 0.000 -3.498 0.000) 3.498 4.077 ( 0.000 3.349 0.000) 3.349 4.082 ( 0.000 4.163 0.000) 4.163 4.085 ( 0.000 3.733 0.000) 3.733 4.093 ( 0.000 4.080 0.000) 4.080 4.251 ( 0.000 2.408 0.000) 2.408 4.263 ( 0.000 1.699 0.000) 1.699 4.278 ( 0.000 -1.087 0.000) 1.087 4.291 ( 0.000 -0.870 0.000) 0.870 4.303 ( 0.000 3.497 0.000) 3.497 4.355 ( 0.000 1.383 0.000) 1.383 4.385 ( 0.000 -1.838 0.000) 1.838 4.388 ( 0.000 -1.802 0.000) 1.802 4.628 ( 0.000 8.135 0.000) 8.135 4.659 ( 0.000 5.679 0.000) 5.679 4.740 ( 0.000 5.032 0.000) 5.032 4.827 ( 0.000 -0.259 0.000) 0.259 4.844 ( 0.000 -0.785 0.000) 0.785 4.885 ( 0.000 1.020 0.000) 1.020 4.986 ( 0.000 -2.660 0.000) 2.660 5.011 ( 0.000 -2.599 0.000) 2.599 5.121 ( 0.000 -0.954 0.000) 0.954 5.164 ( 0.000 -1.318 0.000) 1.318 5.231 ( 0.000 -2.033 0.000) 2.033 5.256 ( 0.000 -2.352 0.000) 2.352 5.330 ( 0.000 -5.301 0.000) 5.301 5.341 ( 0.000 -4.177 0.000) 4.177 5.353 ( 0.000 -6.842 0.000) 6.842 5.370 ( 0.000 -5.687 0.000) 5.687 5.664 ( 0.000 -0.284 0.000) 0.284 5.665 ( 0.000 -0.351 0.000) 0.351 5.914 ( 0.000 -2.652 0.000) 2.652 5.916 ( 0.000 -2.452 0.000) 2.452 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 1.544 11.293 0.000) 11.398 0.512 ( 3.470 12.282 0.000) 12.763 0.591 ( -0.406 6.686 0.000) 6.698 0.659 ( -1.432 5.497 0.000) 5.681 0.718 ( -0.475 9.127 0.000) 9.139 0.772 ( -1.483 3.776 0.000) 4.056 0.882 ( -3.420 2.379 0.000) 4.166 0.893 ( 2.834 5.520 0.000) 6.206 0.907 ( -1.004 3.501 0.000) 3.642 0.957 ( -2.805 3.104 0.000) 4.184 1.000 ( -1.513 2.236 0.000) 2.700 1.031 ( 4.749 11.940 0.000) 12.850 1.085 ( -2.842 0.903 0.000) 2.982 1.098 ( -1.360 9.043 0.000) 9.145 1.155 ( -1.752 11.235 0.000) 11.371 1.221 ( 1.428 6.412 0.000) 6.569 1.240 ( -3.089 8.817 0.000) 9.342 1.249 ( 2.056 6.379 0.000) 6.702 1.311 ( -0.109 6.147 0.000) 6.148 1.321 ( 1.574 8.467 0.000) 8.613 1.370 ( 1.818 3.746 0.000) 4.164 1.415 ( -2.381 1.930 0.000) 3.065 1.431 ( 2.832 0.389 0.000) 2.858 1.494 ( 1.922 2.085 0.000) 2.836 1.519 ( 0.416 1.116 0.000) 1.191 1.533 ( 0.334 3.530 0.000) 3.546 1.584 ( -0.519 9.837 0.000) 9.851 1.593 ( 1.032 12.545 0.000) 12.587 1.622 ( -0.233 12.102 0.000) 12.104 1.628 ( -1.281 7.427 0.000) 7.537 1.656 ( 0.381 12.468 0.000) 12.474 1.656 ( 1.410 9.928 0.000) 10.028 1.793 ( -1.262 -0.769 0.000) 1.478 1.819 ( -2.943 -1.503 0.000) 3.304 1.859 ( -0.727 12.328 0.000) 12.349 1.864 ( -0.932 12.053 0.000) 12.089 1.892 ( 1.143 -0.902 0.000) 1.456 1.932 ( 0.867 0.588 0.000) 1.048 1.934 ( 0.740 -1.607 0.000) 1.770 1.971 ( -1.286 -1.356 0.000) 1.869 2.719 ( 0.261 -0.520 0.000) 0.582 2.719 ( -0.116 -0.292 0.000) 0.314 2.723 ( 0.116 -0.581 0.000) 0.592 2.728 ( 0.103 -0.770 0.000) 0.777 3.428 ( 0.317 -1.116 0.000) 1.161 3.435 ( 0.335 -0.963 0.000) 1.020 3.446 ( -0.429 -1.201 0.000) 1.275 3.453 ( -0.113 -1.983 0.000) 1.986 3.697 ( 0.437 -2.254 0.000) 2.295 3.697 ( 0.410 -2.067 0.000) 2.108 3.786 ( -0.164 -3.276 0.000) 3.280 3.789 ( -0.314 -3.461 0.000) 3.475 4.075 ( 0.004 3.313 0.000) 3.313 4.081 ( -0.086 3.559 0.000) 3.560 4.094 ( 0.747 4.468 0.000) 4.530 4.105 ( 0.704 4.329 0.000) 4.386 4.254 ( 0.251 2.614 0.000) 2.626 4.261 ( -1.356 0.422 0.000) 1.421 4.263 ( -0.071 2.103 0.000) 2.104 4.272 ( -1.905 -0.268 0.000) 1.924 4.308 ( 0.665 1.959 0.000) 2.069 4.330 ( -0.576 1.997 0.000) 2.078 4.404 ( 1.020 -1.903 0.000) 2.159 4.409 ( 1.014 -2.098 0.000) 2.330 4.631 ( 0.350 8.148 0.000) 8.156 4.686 ( 2.178 5.037 0.000) 5.488 4.698 ( -2.845 7.044 0.000) 7.597 4.799 ( -2.511 2.280 0.000) 3.392 4.850 ( 0.573 -1.230 0.000) 1.357 4.876 ( -0.070 -1.003 0.000) 1.005 4.982 ( -0.335 -2.638 0.000) 2.659 4.993 ( -1.217 -2.679 0.000) 2.943 5.147 ( 1.816 -1.483 0.000) 2.345 5.217 ( -1.127 -2.052 0.000) 2.341 5.218 ( 3.279 -3.541 0.000) 4.826 5.263 ( 0.464 -2.620 0.000) 2.660 5.328 ( -0.074 -4.778 0.000) 4.779 5.342 ( 0.061 -4.606 0.000) 4.606 5.347 ( -0.566 -6.530 0.000) 6.554 5.362 ( -0.659 -5.537 0.000) 5.576 5.663 ( -0.098 -0.206 0.000) 0.228 5.663 ( -0.081 -0.181 0.000) 0.198 5.917 ( 0.235 -2.803 0.000) 2.813 5.919 ( 0.185 -2.651 0.000) 2.658 ======================= Grid point 12 (9/42) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -3.672 8.256 0.000) 9.036 0.525 ( 3.672 8.256 0.000) 9.036 0.633 ( -2.683 5.993 0.000) 6.566 0.633 ( 2.683 5.993 0.000) 6.566 0.699 ( -2.328 8.184 0.000) 8.508 0.699 ( 2.328 8.184 0.000) 8.508 0.869 ( -1.726 1.335 0.000) 2.182 0.869 ( 1.726 1.335 0.000) 2.182 0.946 ( -0.153 4.358 0.000) 4.361 0.946 ( 0.153 4.358 0.000) 4.361 0.997 ( -2.969 1.571 0.000) 3.360 0.997 ( 2.969 1.571 0.000) 3.360 1.107 ( -1.349 9.349 0.000) 9.446 1.107 ( 1.349 9.349 0.000) 9.446 1.150 ( -4.326 12.265 0.000) 13.005 1.150 ( 4.326 12.265 0.000) 13.005 1.253 ( -1.195 6.791 0.000) 6.896 1.253 ( 1.195 6.791 0.000) 6.896 1.320 ( -0.773 5.754 0.000) 5.806 1.320 ( 0.773 5.754 0.000) 5.806 1.395 ( -0.427 3.935 0.000) 3.959 1.395 ( 0.427 3.935 0.000) 3.959 1.492 ( -2.329 -0.522 0.000) 2.387 1.492 ( 2.329 -0.522 0.000) 2.387 1.546 ( -0.951 1.674 0.000) 1.926 1.546 ( 0.951 1.674 0.000) 1.926 1.584 ( -0.609 10.269 0.000) 10.287 1.584 ( 0.609 10.269 0.000) 10.287 1.617 ( -0.222 12.656 0.000) 12.658 1.617 ( 0.222 12.656 0.000) 12.658 1.661 ( -0.402 12.439 0.000) 12.446 1.661 ( 0.402 12.439 0.000) 12.446 1.782 ( -0.309 -0.846 0.000) 0.901 1.782 ( 0.309 -0.846 0.000) 0.901 1.851 ( -0.142 12.365 0.000) 12.366 1.851 ( 0.142 12.365 0.000) 12.366 1.919 ( -1.497 -1.427 0.000) 2.068 1.919 ( 1.497 -1.427 0.000) 2.068 1.951 ( -0.736 -1.242 0.000) 1.444 1.951 ( 0.736 -1.242 0.000) 1.444 2.720 ( -0.135 -0.125 0.000) 0.184 2.720 ( 0.135 -0.125 0.000) 0.184 2.727 ( -0.196 -0.907 0.000) 0.928 2.727 ( 0.196 -0.907 0.000) 0.928 3.435 ( -0.435 -0.918 0.000) 1.016 3.435 ( 0.435 -0.918 0.000) 1.016 3.446 ( -0.537 -1.722 0.000) 1.804 3.446 ( 0.537 -1.722 0.000) 1.804 3.703 ( -0.007 -2.189 0.000) 2.189 3.703 ( 0.007 -2.189 0.000) 2.189 3.784 ( -0.050 -3.387 0.000) 3.388 3.784 ( 0.050 -3.387 0.000) 3.388 4.078 ( -0.173 3.324 0.000) 3.328 4.078 ( 0.173 3.324 0.000) 3.328 4.110 ( -0.388 4.880 0.000) 4.895 4.110 ( 0.388 4.880 0.000) 4.895 4.242 ( -0.175 0.844 0.000) 0.862 4.242 ( 0.175 0.844 0.000) 0.862 4.260 ( -0.259 2.625 0.000) 2.638 4.260 ( 0.259 2.625 0.000) 2.638 4.323 ( -0.468 1.256 0.000) 1.340 4.323 ( 0.468 1.256 0.000) 1.340 4.419 ( -0.171 -2.046 0.000) 2.053 4.419 ( 0.171 -2.046 0.000) 2.053 4.649 ( -1.463 8.098 0.000) 8.229 4.649 ( 1.463 8.098 0.000) 8.229 4.741 ( -2.710 3.833 0.000) 4.694 4.741 ( 2.710 3.833 0.000) 4.694 4.867 ( -0.843 -1.734 0.000) 1.928 4.867 ( 0.843 -1.734 0.000) 1.928 4.978 ( -0.112 -2.680 0.000) 2.683 4.978 ( 0.112 -2.680 0.000) 2.683 5.186 ( -1.700 -1.975 0.000) 2.606 5.186 ( 1.700 -1.975 0.000) 2.606 5.264 ( -0.798 -3.647 0.000) 3.733 5.264 ( 0.798 -3.647 0.000) 3.733 5.332 ( -0.545 -5.235 0.000) 5.263 5.332 ( 0.545 -5.235 0.000) 5.263 5.347 ( -0.503 -5.236 0.000) 5.260 5.347 ( 0.503 -5.236 0.000) 5.260 5.662 ( -0.018 -0.080 0.000) 0.082 5.662 ( 0.018 -0.080 0.000) 0.082 5.921 ( -0.029 -2.892 0.000) 2.892 5.921 ( 0.029 -2.892 0.000) 2.892 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 12.439 0.000) 12.439 0.717 ( 0.000 8.483 0.000) 8.483 0.801 ( 0.000 14.830 0.000) 14.830 0.815 ( 0.000 3.889 0.000) 3.889 0.859 ( 0.000 7.345 0.000) 7.345 0.871 ( 0.000 9.359 0.000) 9.359 0.945 ( 0.000 5.361 0.000) 5.361 1.013 ( 0.000 4.639 0.000) 4.639 1.028 ( 0.000 2.042 0.000) 2.042 1.073 ( 0.000 2.174 0.000) 2.174 1.084 ( 0.000 3.495 0.000) 3.495 1.147 ( 0.000 4.485 0.000) 4.485 1.183 ( 0.000 7.399 0.000) 7.399 1.263 ( 0.000 4.457 0.000) 4.457 1.267 ( 0.000 3.266 0.000) 3.266 1.295 ( 0.000 4.141 0.000) 4.141 1.336 ( 0.000 3.804 0.000) 3.804 1.388 ( 0.000 2.938 0.000) 2.938 1.406 ( 0.000 5.950 0.000) 5.950 1.425 ( 0.000 1.666 0.000) 1.666 1.437 ( 0.000 2.727 0.000) 2.727 1.450 ( 0.000 8.408 0.000) 8.408 1.476 ( 0.000 -0.210 0.000) 0.210 1.487 ( 0.000 -1.001 0.000) 1.001 1.536 ( 0.000 0.084 0.000) 0.084 1.560 ( 0.000 5.400 0.000) 5.400 1.734 ( 0.000 2.337 0.000) 2.337 1.748 ( 0.000 -0.600 0.000) 0.600 1.770 ( 0.000 3.496 0.000) 3.496 1.772 ( 0.000 2.792 0.000) 2.792 1.779 ( 0.000 4.569 0.000) 4.569 1.789 ( 0.000 3.205 0.000) 3.205 1.868 ( 0.000 8.398 0.000) 8.398 1.890 ( 0.000 6.164 0.000) 6.164 1.900 ( 0.000 3.241 0.000) 3.241 1.926 ( 0.000 3.700 0.000) 3.700 1.993 ( 0.000 5.411 0.000) 5.411 2.003 ( 0.000 3.114 0.000) 3.114 2.074 ( 0.000 7.566 0.000) 7.566 2.088 ( 0.000 7.889 0.000) 7.889 2.736 ( 0.000 3.063 0.000) 3.063 2.737 ( 0.000 2.474 0.000) 2.474 2.737 ( 0.000 2.548 0.000) 2.548 2.741 ( 0.000 2.520 0.000) 2.520 3.427 ( 0.000 1.921 0.000) 1.921 3.438 ( 0.000 0.714 0.000) 0.714 3.443 ( 0.000 1.033 0.000) 1.033 3.443 ( 0.000 2.248 0.000) 2.248 3.664 ( 0.000 -0.165 0.000) 0.165 3.669 ( 0.000 -0.017 0.000) 0.017 3.739 ( 0.000 -1.759 0.000) 1.759 3.740 ( 0.000 -1.462 0.000) 1.462 4.121 ( 0.000 1.062 0.000) 1.062 4.133 ( 0.000 0.997 0.000) 0.997 4.153 ( 0.000 2.888 0.000) 2.888 4.160 ( 0.000 2.445 0.000) 2.445 4.263 ( 0.000 -0.149 0.000) 0.149 4.269 ( 0.000 -0.889 0.000) 0.889 4.276 ( 0.000 -0.036 0.000) 0.036 4.279 ( 0.000 -0.414 0.000) 0.414 4.345 ( 0.000 0.696 0.000) 0.696 4.350 ( 0.000 -1.670 0.000) 1.670 4.356 ( 0.000 -1.141 0.000) 1.141 4.363 ( 0.000 -0.552 0.000) 0.552 4.762 ( 0.000 4.388 0.000) 4.388 4.762 ( 0.000 5.447 0.000) 5.447 4.810 ( 0.000 1.758 0.000) 1.758 4.825 ( 0.000 0.101 0.000) 0.101 4.835 ( 0.000 -0.112 0.000) 0.112 4.898 ( 0.000 0.033 0.000) 0.033 4.931 ( 0.000 -2.768 0.000) 2.768 4.960 ( 0.000 -2.393 0.000) 2.393 5.103 ( 0.000 -0.886 0.000) 0.886 5.134 ( 0.000 -1.793 0.000) 1.793 5.173 ( 0.000 -4.560 0.000) 4.560 5.193 ( 0.000 -6.031 0.000) 6.031 5.234 ( 0.000 -2.962 0.000) 2.962 5.243 ( 0.000 -3.213 0.000) 3.213 5.268 ( 0.000 -2.978 0.000) 2.978 5.276 ( 0.000 -3.063 0.000) 3.063 5.668 ( 0.000 0.699 0.000) 0.699 5.670 ( 0.000 0.939 0.000) 0.939 5.861 ( 0.000 -2.686 0.000) 2.686 5.868 ( 0.000 -2.402 0.000) 2.402 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -1.076 10.724 0.000) 10.778 0.740 ( 1.404 8.542 0.000) 8.656 0.759 ( -1.460 5.722 0.000) 5.905 0.766 ( -2.122 13.026 0.000) 13.198 0.885 ( 0.328 7.758 0.000) 7.765 0.905 ( -0.199 8.019 0.000) 8.022 0.936 ( -3.453 3.250 0.000) 4.742 0.973 ( 0.759 4.146 0.000) 4.215 1.001 ( 1.018 5.958 0.000) 6.044 1.027 ( -4.069 4.306 0.000) 5.924 1.055 ( -2.969 3.321 0.000) 4.455 1.092 ( -2.158 0.678 0.000) 2.262 1.240 ( -0.756 4.607 0.000) 4.669 1.242 ( 3.650 8.371 0.000) 9.132 1.312 ( -0.622 3.882 0.000) 3.932 1.325 ( 1.934 3.307 0.000) 3.831 1.345 ( 1.821 2.467 0.000) 3.066 1.363 ( -1.494 3.336 0.000) 3.655 1.416 ( 0.288 6.117 0.000) 6.123 1.441 ( 0.511 2.066 0.000) 2.129 1.447 ( 0.640 4.371 0.000) 4.417 1.456 ( -0.394 1.300 0.000) 1.359 1.477 ( 1.811 4.906 0.000) 5.230 1.514 ( 1.842 0.444 0.000) 1.894 1.543 ( -0.588 4.651 0.000) 4.688 1.555 ( 1.582 1.303 0.000) 2.050 1.711 ( -1.760 -0.177 0.000) 1.769 1.730 ( -1.486 1.569 0.000) 2.161 1.768 ( 2.366 3.278 0.000) 4.043 1.793 ( 0.928 4.888 0.000) 4.975 1.820 ( 2.660 3.588 0.000) 4.466 1.834 ( 1.292 5.544 0.000) 5.692 1.863 ( -0.014 7.631 0.000) 7.631 1.873 ( -0.843 6.714 0.000) 6.767 1.904 ( 0.193 3.250 0.000) 3.256 1.917 ( -0.670 1.829 0.000) 1.948 1.967 ( -2.120 4.864 0.000) 5.306 1.983 ( -1.732 3.485 0.000) 3.891 2.070 ( -0.237 7.627 0.000) 7.630 2.081 ( -0.576 7.861 0.000) 7.882 2.737 ( 0.038 2.835 0.000) 2.836 2.737 ( 0.014 2.416 0.000) 2.416 2.740 ( 0.206 2.570 0.000) 2.578 2.742 ( 0.081 2.628 0.000) 2.629 3.427 ( 0.034 1.561 0.000) 1.561 3.434 ( -0.235 0.607 0.000) 0.651 3.445 ( 0.119 2.246 0.000) 2.249 3.446 ( 0.143 1.441 0.000) 1.448 3.669 ( 0.382 -0.237 0.000) 0.450 3.672 ( 0.259 -0.129 0.000) 0.289 3.736 ( -0.225 -1.689 0.000) 1.704 3.737 ( -0.239 -1.488 0.000) 1.507 4.122 ( 0.087 1.208 0.000) 1.211 4.130 ( -0.219 1.177 0.000) 1.197 4.165 ( 0.911 2.573 0.000) 2.730 4.170 ( 0.797 2.159 0.000) 2.301 4.254 ( -0.717 -0.211 0.000) 0.748 4.264 ( -1.142 -0.335 0.000) 1.190 4.283 ( 0.836 -0.136 0.000) 0.847 4.286 ( 0.669 0.519 0.000) 0.846 4.341 ( -0.061 0.600 0.000) 0.603 4.350 ( -0.340 -0.174 0.000) 0.382 4.358 ( 0.483 -2.190 0.000) 2.242 4.366 ( 0.150 -1.779 0.000) 1.785 4.767 ( 0.435 5.406 0.000) 5.423 4.781 ( 1.400 4.137 0.000) 4.368 4.793 ( -0.953 2.478 0.000) 2.655 4.834 ( 0.114 -0.294 0.000) 0.315 4.837 ( 0.300 1.244 0.000) 1.280 4.871 ( -1.833 0.396 0.000) 1.875 4.926 ( -0.397 -2.822 0.000) 2.850 4.941 ( -1.431 -2.355 0.000) 2.755 5.115 ( 0.936 -1.813 0.000) 2.040 5.150 ( 1.138 -3.517 0.000) 3.696 5.161 ( -0.958 -4.213 0.000) 4.320 5.189 ( -0.480 -6.171 0.000) 6.190 5.240 ( 0.538 -2.673 0.000) 2.727 5.246 ( 0.309 -3.037 0.000) 3.053 5.269 ( -0.018 -2.735 0.000) 2.735 5.273 ( -0.253 -2.935 0.000) 2.946 5.669 ( 0.056 0.776 0.000) 0.778 5.671 ( -0.003 0.953 0.000) 0.953 5.862 ( 0.094 -2.753 0.000) 2.755 5.867 ( -0.077 -2.550 0.000) 2.552 ======================= Grid point 17 (12/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -2.792 8.353 0.000) 8.807 0.688 ( 2.792 8.353 0.000) 8.807 0.770 ( -0.490 7.861 0.000) 7.876 0.770 ( 0.490 7.861 0.000) 7.876 0.875 ( -0.189 7.774 0.000) 7.776 0.875 ( 0.189 7.774 0.000) 7.776 0.931 ( -3.943 6.434 0.000) 7.546 0.931 ( 3.943 6.434 0.000) 7.546 1.018 ( -0.805 3.545 0.000) 3.635 1.018 ( 0.805 3.545 0.000) 3.635 1.040 ( -2.243 2.676 0.000) 3.491 1.040 ( 2.243 2.676 0.000) 3.491 1.252 ( -1.642 5.313 0.000) 5.561 1.252 ( 1.642 5.313 0.000) 5.561 1.322 ( -1.734 4.390 0.000) 4.720 1.322 ( 1.734 4.390 0.000) 4.720 1.366 ( -0.558 1.679 0.000) 1.769 1.366 ( 0.558 1.679 0.000) 1.769 1.415 ( -0.551 6.890 0.000) 6.912 1.415 ( 0.551 6.890 0.000) 6.912 1.472 ( -1.190 2.637 0.000) 2.893 1.472 ( 1.190 2.637 0.000) 2.893 1.503 ( -0.794 2.395 0.000) 2.523 1.503 ( 0.794 2.395 0.000) 2.523 1.572 ( -1.014 2.223 0.000) 2.443 1.572 ( 1.014 2.223 0.000) 2.443 1.705 ( -1.153 1.048 0.000) 1.558 1.705 ( 1.153 1.048 0.000) 1.558 1.802 ( -0.155 3.506 0.000) 3.510 1.802 ( 0.155 3.506 0.000) 3.510 1.837 ( -0.846 8.185 0.000) 8.228 1.837 ( 0.846 8.185 0.000) 8.228 1.878 ( -0.624 7.776 0.000) 7.801 1.878 ( 0.624 7.776 0.000) 7.801 1.908 ( -0.378 -0.915 0.000) 0.990 1.908 ( 0.378 -0.915 0.000) 0.990 1.942 ( -1.300 4.333 0.000) 4.524 1.942 ( 1.300 4.333 0.000) 4.524 2.070 ( -0.300 7.811 0.000) 7.817 2.070 ( 0.300 7.811 0.000) 7.817 2.737 ( -0.004 2.443 0.000) 2.443 2.737 ( 0.004 2.443 0.000) 2.443 2.743 ( -0.031 2.711 0.000) 2.711 2.743 ( 0.031 2.711 0.000) 2.711 3.429 ( -0.191 0.913 0.000) 0.933 3.429 ( 0.191 0.913 0.000) 0.933 3.447 ( -0.045 1.979 0.000) 1.979 3.447 ( 0.045 1.979 0.000) 1.979 3.676 ( -0.072 -0.281 0.000) 0.290 3.676 ( 0.072 -0.281 0.000) 0.290 3.733 ( -0.041 -1.559 0.000) 1.560 3.733 ( 0.041 -1.559 0.000) 1.560 4.125 ( -0.224 1.275 0.000) 1.295 4.125 ( 0.224 1.275 0.000) 1.295 4.181 ( -0.185 2.157 0.000) 2.165 4.181 ( 0.185 2.157 0.000) 2.165 4.243 ( -0.206 -0.018 0.000) 0.207 4.243 ( 0.206 -0.018 0.000) 0.207 4.294 ( -0.056 0.769 0.000) 0.771 4.294 ( 0.056 0.769 0.000) 0.771 4.343 ( -0.233 0.252 0.000) 0.343 4.343 ( 0.233 0.252 0.000) 0.343 4.367 ( -0.201 -2.676 0.000) 2.683 4.367 ( 0.201 -2.676 0.000) 2.683 4.776 ( -0.542 4.402 0.000) 4.435 4.776 ( 0.542 4.402 0.000) 4.435 4.816 ( -1.733 3.404 0.000) 3.820 4.816 ( 1.733 3.404 0.000) 3.820 4.846 ( -0.828 -0.142 0.000) 0.840 4.846 ( 0.828 -0.142 0.000) 0.840 4.920 ( -0.146 -2.933 0.000) 2.936 4.920 ( 0.146 -2.933 0.000) 2.936 5.138 ( -1.110 -3.224 0.000) 3.409 5.138 ( 1.110 -3.224 0.000) 3.409 5.173 ( -0.936 -5.536 0.000) 5.615 5.173 ( 0.936 -5.536 0.000) 5.615 5.250 ( -0.167 -2.694 0.000) 2.699 5.250 ( 0.167 -2.694 0.000) 2.699 5.268 ( -0.087 -2.646 0.000) 2.648 5.268 ( 0.087 -2.646 0.000) 2.648 5.670 ( -0.031 0.910 0.000) 0.911 5.670 ( 0.031 0.910 0.000) 0.911 5.865 ( -0.122 -2.759 0.000) 2.762 5.865 ( 0.122 -2.759 0.000) 2.762 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.000 8.515 0.000) 8.515 0.899 ( 0.000 4.526 0.000) 4.526 0.921 ( 0.000 10.773 0.000) 10.773 0.982 ( 0.000 5.360 0.000) 5.360 1.024 ( 0.000 6.297 0.000) 6.297 1.049 ( 0.000 4.469 0.000) 4.469 1.062 ( 0.000 6.469 0.000) 6.469 1.078 ( 0.000 9.199 0.000) 9.199 1.094 ( 0.000 0.532 0.000) 0.532 1.122 ( 0.000 6.301 0.000) 6.301 1.138 ( 0.000 2.166 0.000) 2.166 1.211 ( 0.000 2.223 0.000) 2.223 1.297 ( 0.000 3.927 0.000) 3.927 1.298 ( 0.000 -3.204 0.000) 3.204 1.301 ( 0.000 1.213 0.000) 1.213 1.327 ( 0.000 1.821 0.000) 1.821 1.407 ( 0.000 3.549 0.000) 3.549 1.422 ( 0.000 -1.002 0.000) 1.002 1.427 ( 0.000 1.111 0.000) 1.111 1.456 ( 0.000 -0.929 0.000) 0.929 1.488 ( 0.000 1.329 0.000) 1.329 1.492 ( 0.000 2.880 0.000) 2.880 1.522 ( 0.000 4.507 0.000) 4.507 1.557 ( 0.000 4.216 0.000) 4.216 1.585 ( 0.000 3.052 0.000) 3.052 1.638 ( 0.000 2.230 0.000) 2.230 1.701 ( 0.000 -2.397 0.000) 2.397 1.725 ( 0.000 -1.240 0.000) 1.240 1.778 ( 0.000 -0.872 0.000) 0.872 1.792 ( 0.000 0.119 0.000) 0.119 1.806 ( 0.000 -1.307 0.000) 1.307 1.836 ( 0.000 0.558 0.000) 0.558 1.946 ( 0.000 0.143 0.000) 0.143 1.984 ( 0.000 2.274 0.000) 2.274 1.984 ( 0.000 3.214 0.000) 3.214 1.989 ( 0.000 1.642 0.000) 1.642 2.068 ( 0.000 1.589 0.000) 1.589 2.069 ( 0.000 2.527 0.000) 2.527 2.151 ( 0.000 0.739 0.000) 0.739 2.172 ( 0.000 1.037 0.000) 1.037 2.818 ( 0.000 5.495 0.000) 5.495 2.820 ( 0.000 5.607 0.000) 5.607 2.821 ( 0.000 5.325 0.000) 5.325 2.831 ( 0.000 6.127 0.000) 6.127 3.487 ( 0.000 4.093 0.000) 4.093 3.496 ( 0.000 4.221 0.000) 4.221 3.502 ( 0.000 5.486 0.000) 5.486 3.521 ( 0.000 5.407 0.000) 5.407 3.689 ( 0.000 2.577 0.000) 2.577 3.695 ( 0.000 2.583 0.000) 2.583 3.734 ( 0.000 1.183 0.000) 1.183 3.740 ( 0.000 1.333 0.000) 1.333 4.125 ( 0.000 -0.248 0.000) 0.248 4.133 ( 0.000 -0.514 0.000) 0.514 4.177 ( 0.000 -0.603 0.000) 0.603 4.183 ( 0.000 0.160 0.000) 0.160 4.252 ( 0.000 -0.490 0.000) 0.490 4.262 ( 0.000 -0.778 0.000) 0.778 4.263 ( 0.000 -0.275 0.000) 0.275 4.267 ( 0.000 -1.041 0.000) 1.041 4.323 ( 0.000 -1.561 0.000) 1.561 4.330 ( 0.000 -1.738 0.000) 1.738 4.339 ( 0.000 -1.047 0.000) 1.047 4.341 ( 0.000 -1.492 0.000) 1.492 4.811 ( 0.000 -0.899 0.000) 0.899 4.814 ( 0.000 0.928 0.000) 0.928 4.827 ( 0.000 -0.035 0.000) 0.035 4.834 ( 0.000 0.700 0.000) 0.700 4.839 ( 0.000 1.809 0.000) 1.809 4.882 ( 0.000 -1.528 0.000) 1.528 4.892 ( 0.000 -1.050 0.000) 1.050 4.917 ( 0.000 -2.361 0.000) 2.361 5.068 ( 0.000 -5.712 0.000) 5.712 5.069 ( 0.000 -5.325 0.000) 5.325 5.091 ( 0.000 -0.249 0.000) 0.249 5.107 ( 0.000 -0.745 0.000) 0.745 5.209 ( 0.000 -0.589 0.000) 0.589 5.211 ( 0.000 -0.270 0.000) 0.270 5.231 ( 0.000 -1.088 0.000) 1.088 5.247 ( 0.000 -0.651 0.000) 0.651 5.689 ( 0.000 1.362 0.000) 1.362 5.697 ( 0.000 1.673 0.000) 1.673 5.814 ( 0.000 -2.173 0.000) 2.173 5.826 ( 0.000 -1.930 0.000) 1.930 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -2.615 6.936 0.000) 7.413 0.903 ( 0.873 7.859 0.000) 7.908 0.907 ( -0.985 8.807 0.000) 8.862 0.974 ( -6.173 5.705 0.000) 8.406 1.005 ( -0.775 3.523 0.000) 3.607 1.012 ( 2.092 4.636 0.000) 5.086 1.020 ( -1.829 8.070 0.000) 8.275 1.082 ( -0.251 4.110 0.000) 4.118 1.109 ( -0.998 2.534 0.000) 2.723 1.115 ( -3.466 3.401 0.000) 4.856 1.117 ( -0.547 5.719 0.000) 5.745 1.150 ( 0.085 7.756 0.000) 7.757 1.282 ( -0.230 0.333 0.000) 0.405 1.326 ( 1.321 0.312 0.000) 1.357 1.330 ( 2.438 -2.290 0.000) 3.345 1.367 ( 0.384 2.361 0.000) 2.392 1.382 ( 0.187 1.621 0.000) 1.632 1.390 ( -1.333 0.328 0.000) 1.373 1.452 ( -0.726 -0.577 0.000) 0.927 1.462 ( -1.104 0.756 0.000) 1.338 1.504 ( 3.847 3.450 0.000) 5.168 1.529 ( 1.773 3.120 0.000) 3.589 1.548 ( 1.998 3.264 0.000) 3.827 1.563 ( -0.209 4.351 0.000) 4.356 1.611 ( 1.850 2.619 0.000) 3.207 1.625 ( -0.693 2.492 0.000) 2.586 1.688 ( -0.480 -1.004 0.000) 1.113 1.722 ( -0.487 -0.888 0.000) 1.013 1.801 ( 2.234 -0.158 0.000) 2.240 1.813 ( 1.333 -0.704 0.000) 1.508 1.837 ( 1.796 -2.109 0.000) 2.770 1.852 ( 1.281 0.023 0.000) 1.281 1.941 ( -0.330 0.875 0.000) 0.935 1.965 ( -1.367 2.087 0.000) 2.495 1.982 ( -0.568 2.101 0.000) 2.176 1.989 ( 0.340 2.680 0.000) 2.701 2.043 ( -1.873 2.114 0.000) 2.824 2.055 ( -1.163 2.731 0.000) 2.968 2.150 ( -0.062 0.818 0.000) 0.820 2.165 ( -0.589 1.006 0.000) 1.166 2.817 ( 0.057 5.471 0.000) 5.471 2.820 ( 0.066 5.440 0.000) 5.440 2.824 ( 0.085 5.342 0.000) 5.343 2.828 ( -0.208 6.000 0.000) 6.003 3.483 ( -0.104 4.239 0.000) 4.241 3.495 ( -0.493 5.226 0.000) 5.250 3.505 ( 0.600 4.429 0.000) 4.469 3.521 ( -0.033 5.297 0.000) 5.297 3.693 ( 0.282 2.513 0.000) 2.529 3.697 ( 0.123 2.516 0.000) 2.519 3.732 ( -0.116 1.247 0.000) 1.253 3.736 ( -0.251 1.344 0.000) 1.367 4.127 ( 0.138 -0.260 0.000) 0.294 4.132 ( -0.067 -0.456 0.000) 0.461 4.182 ( 0.406 -0.795 0.000) 0.893 4.187 ( 0.270 -0.262 0.000) 0.377 4.252 ( -0.476 -0.211 0.000) 0.521 4.254 ( -0.335 -0.593 0.000) 0.681 4.273 ( 0.965 -0.711 0.000) 1.199 4.280 ( 1.003 -0.751 0.000) 1.254 4.323 ( 0.015 -1.649 0.000) 1.649 4.327 ( -0.199 -1.792 0.000) 1.803 4.335 ( -0.317 -1.168 0.000) 1.210 4.339 ( -0.262 -1.480 0.000) 1.504 4.810 ( -0.041 -0.108 0.000) 0.115 4.817 ( 0.033 0.317 0.000) 0.319 4.834 ( 0.503 -1.005 0.000) 1.124 4.835 ( -0.016 0.499 0.000) 0.499 4.848 ( 0.990 1.859 0.000) 2.106 4.875 ( -0.524 -0.528 0.000) 0.744 4.888 ( -0.434 -0.887 0.000) 0.987 4.906 ( -0.934 -1.645 0.000) 1.892 5.068 ( 0.056 -4.670 0.000) 4.670 5.071 ( 0.130 -5.159 0.000) 5.160 5.083 ( -0.598 -1.177 0.000) 1.320 5.097 ( -0.790 -1.639 0.000) 1.819 5.215 ( 0.504 -0.513 0.000) 0.720 5.217 ( 0.491 -0.343 0.000) 0.599 5.236 ( 0.245 -0.953 0.000) 0.984 5.244 ( -0.289 -0.667 0.000) 0.727 5.691 ( 0.153 1.402 0.000) 1.410 5.697 ( -0.049 1.624 0.000) 1.625 5.815 ( 0.071 -2.161 0.000) 2.162 5.823 ( -0.235 -1.987 0.000) 2.001 ======================= Grid point 22 (15/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -2.943 7.544 0.000) 8.098 0.843 ( 2.943 7.544 0.000) 8.098 0.916 ( -1.491 6.756 0.000) 6.918 0.916 ( 1.491 6.756 0.000) 6.918 0.988 ( -0.123 5.584 0.000) 5.585 0.988 ( 0.123 5.584 0.000) 5.585 1.063 ( -1.540 2.462 0.000) 2.904 1.063 ( 1.540 2.462 0.000) 2.904 1.086 ( -1.743 4.145 0.000) 4.496 1.086 ( 1.743 4.145 0.000) 4.496 1.123 ( -1.234 7.462 0.000) 7.563 1.123 ( 1.234 7.462 0.000) 7.563 1.313 ( -2.087 1.762 0.000) 2.731 1.313 ( 2.087 1.762 0.000) 2.731 1.367 ( -0.111 0.673 0.000) 0.682 1.367 ( 0.111 0.673 0.000) 0.682 1.386 ( -0.830 0.352 0.000) 0.902 1.386 ( 0.830 0.352 0.000) 0.902 1.441 ( -0.264 -1.043 0.000) 1.076 1.441 ( 0.264 -1.043 0.000) 1.076 1.551 ( -0.626 3.500 0.000) 3.556 1.551 ( 0.626 3.500 0.000) 3.556 1.565 ( -1.126 4.264 0.000) 4.410 1.565 ( 1.126 4.264 0.000) 4.410 1.621 ( -0.367 1.631 0.000) 1.672 1.621 ( 0.367 1.631 0.000) 1.672 1.706 ( -1.233 -0.206 0.000) 1.250 1.706 ( 1.233 -0.206 0.000) 1.250 1.831 ( -0.085 -0.290 0.000) 0.302 1.831 ( 0.085 -0.290 0.000) 0.302 1.866 ( -0.711 -1.637 0.000) 1.785 1.866 ( 0.711 -1.637 0.000) 1.785 1.940 ( -0.616 2.015 0.000) 2.107 1.940 ( 0.616 2.015 0.000) 2.107 1.982 ( -0.831 1.759 0.000) 1.946 1.982 ( 0.831 1.759 0.000) 1.946 2.028 ( -0.902 3.333 0.000) 3.453 2.028 ( 0.902 3.333 0.000) 3.453 2.153 ( -0.396 0.936 0.000) 1.016 2.153 ( 0.396 0.936 0.000) 1.016 2.821 ( -0.163 5.688 0.000) 5.690 2.821 ( 0.163 5.688 0.000) 5.690 2.824 ( -0.041 5.292 0.000) 5.292 2.824 ( 0.041 5.292 0.000) 5.292 3.485 ( -0.326 4.682 0.000) 4.693 3.485 ( 0.326 4.682 0.000) 4.693 3.517 ( -0.394 4.904 0.000) 4.919 3.517 ( 0.394 4.904 0.000) 4.919 3.698 ( -0.100 2.443 0.000) 2.446 3.698 ( 0.100 2.443 0.000) 2.446 3.732 ( -0.114 1.340 0.000) 1.344 3.732 ( 0.114 1.340 0.000) 1.344 4.130 ( -0.129 -0.353 0.000) 0.375 4.130 ( 0.129 -0.353 0.000) 0.375 4.190 ( -0.158 -0.970 0.000) 0.983 4.190 ( 0.158 -0.970 0.000) 0.983 4.246 ( -0.128 0.047 0.000) 0.137 4.246 ( 0.128 0.047 0.000) 0.137 4.292 ( -0.289 -0.748 0.000) 0.802 4.292 ( 0.289 -0.748 0.000) 0.802 4.324 ( -0.094 -1.841 0.000) 1.843 4.324 ( 0.094 -1.841 0.000) 1.843 4.331 ( -0.235 -1.463 0.000) 1.481 4.331 ( 0.235 -1.463 0.000) 1.481 4.812 ( -0.261 0.341 0.000) 0.429 4.812 ( 0.261 0.341 0.000) 0.429 4.839 ( -0.174 -0.970 0.000) 0.985 4.839 ( 0.174 -0.970 0.000) 0.985 4.869 ( -0.269 1.090 0.000) 1.122 4.869 ( 0.269 1.090 0.000) 1.122 4.882 ( -0.718 -0.746 0.000) 1.036 4.882 ( 0.718 -0.746 0.000) 1.036 5.072 ( -0.355 -3.003 0.000) 3.024 5.072 ( 0.355 -3.003 0.000) 3.024 5.079 ( -0.713 -3.587 0.000) 3.658 5.079 ( 0.713 -3.587 0.000) 3.658 5.225 ( -0.095 -0.388 0.000) 0.400 5.225 ( 0.095 -0.388 0.000) 0.400 5.238 ( -0.109 -0.813 0.000) 0.821 5.238 ( 0.109 -0.813 0.000) 0.821 5.695 ( -0.139 1.510 0.000) 1.517 5.695 ( 0.139 1.510 0.000) 1.517 5.818 ( -0.220 -2.098 0.000) 2.109 5.818 ( 0.220 -2.098 0.000) 2.109 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 0.000 4.440 0.000) 4.440 1.030 ( 0.000 6.200 0.000) 6.200 1.065 ( 0.000 2.962 0.000) 2.962 1.075 ( 0.000 4.322 0.000) 4.322 1.076 ( 0.000 0.927 0.000) 0.927 1.104 ( 0.000 0.778 0.000) 0.778 1.144 ( 0.000 0.768 0.000) 0.768 1.148 ( 0.000 5.983 0.000) 5.983 1.178 ( 0.000 -1.483 0.000) 1.483 1.203 ( 0.000 5.272 0.000) 5.272 1.223 ( 0.000 -0.678 0.000) 0.678 1.243 ( 0.000 2.549 0.000) 2.549 1.268 ( 0.000 2.392 0.000) 2.392 1.332 ( 0.000 1.912 0.000) 1.912 1.352 ( 0.000 3.882 0.000) 3.882 1.361 ( 0.000 3.061 0.000) 3.061 1.418 ( 0.000 -2.711 0.000) 2.711 1.422 ( 0.000 0.536 0.000) 0.536 1.439 ( 0.000 0.631 0.000) 0.631 1.462 ( 0.000 1.852 0.000) 1.852 1.510 ( 0.000 0.464 0.000) 0.464 1.534 ( 0.000 1.380 0.000) 1.380 1.579 ( 0.000 0.574 0.000) 0.574 1.593 ( 0.000 -1.848 0.000) 1.848 1.657 ( 0.000 5.266 0.000) 5.266 1.658 ( 0.000 0.824 0.000) 0.824 1.676 ( 0.000 0.281 0.000) 0.281 1.708 ( 0.000 -0.264 0.000) 0.264 1.753 ( 0.000 -1.609 0.000) 1.609 1.757 ( 0.000 -3.182 0.000) 3.182 1.801 ( 0.000 1.026 0.000) 1.026 1.822 ( 0.000 -1.400 0.000) 1.400 1.901 ( 0.000 -3.917 0.000) 3.917 1.978 ( 0.000 -3.680 0.000) 3.680 1.990 ( 0.000 -0.691 0.000) 0.691 1.994 ( 0.000 -0.596 0.000) 0.596 2.082 ( 0.000 0.878 0.000) 0.878 2.093 ( 0.000 0.365 0.000) 0.365 2.130 ( 0.000 -2.015 0.000) 2.015 2.153 ( 0.000 -2.227 0.000) 2.227 2.921 ( 0.000 4.312 0.000) 4.312 2.921 ( 0.000 4.428 0.000) 4.428 2.928 ( 0.000 4.876 0.000) 4.876 2.941 ( 0.000 4.536 0.000) 4.536 3.574 ( 0.000 4.225 0.000) 4.225 3.583 ( 0.000 3.979 0.000) 3.979 3.613 ( 0.000 5.158 0.000) 5.158 3.626 ( 0.000 4.607 0.000) 4.607 3.748 ( 0.000 2.925 0.000) 2.925 3.753 ( 0.000 2.906 0.000) 2.906 3.769 ( 0.000 1.831 0.000) 1.831 3.776 ( 0.000 1.851 0.000) 1.851 4.125 ( 0.000 0.364 0.000) 0.364 4.130 ( 0.000 0.419 0.000) 0.419 4.155 ( 0.000 -1.195 0.000) 1.195 4.170 ( 0.000 -1.142 0.000) 1.142 4.242 ( 0.000 -1.153 0.000) 1.153 4.249 ( 0.000 0.018 0.000) 0.018 4.250 ( 0.000 -0.818 0.000) 0.818 4.255 ( 0.000 0.102 0.000) 0.102 4.285 ( 0.000 -2.119 0.000) 2.119 4.289 ( 0.000 -2.266 0.000) 2.266 4.309 ( 0.000 -1.878 0.000) 1.878 4.310 ( 0.000 -1.808 0.000) 1.808 4.798 ( 0.000 -0.268 0.000) 0.268 4.818 ( 0.000 0.088 0.000) 0.088 4.820 ( 0.000 -0.783 0.000) 0.783 4.833 ( 0.000 -0.260 0.000) 0.260 4.854 ( 0.000 -0.942 0.000) 0.942 4.864 ( 0.000 0.432 0.000) 0.432 4.873 ( 0.000 -1.844 0.000) 1.844 4.879 ( 0.000 -0.672 0.000) 0.672 4.988 ( 0.000 -2.564 0.000) 2.564 4.989 ( 0.000 -2.738 0.000) 2.738 5.092 ( 0.000 0.194 0.000) 0.194 5.100 ( 0.000 -0.173 0.000) 0.173 5.207 ( 0.000 0.169 0.000) 0.169 5.214 ( 0.000 0.416 0.000) 0.416 5.218 ( 0.000 -0.397 0.000) 0.397 5.236 ( 0.000 -0.574 0.000) 0.574 5.718 ( 0.000 1.515 0.000) 1.515 5.731 ( 0.000 1.725 0.000) 1.725 5.777 ( 0.000 -1.689 0.000) 1.689 5.792 ( 0.000 -1.592 0.000) 1.592 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -1.091 5.658 0.000) 5.763 1.026 ( -1.629 4.115 0.000) 4.426 1.045 ( -1.296 3.528 0.000) 3.758 1.052 ( -2.882 5.077 0.000) 5.838 1.069 ( -1.246 3.157 0.000) 3.394 1.070 ( 0.182 1.101 0.000) 1.116 1.119 ( 0.041 2.401 0.000) 2.401 1.130 ( -1.336 1.835 0.000) 2.270 1.163 ( -3.404 1.951 0.000) 3.924 1.200 ( -1.674 1.832 0.000) 2.481 1.218 ( -1.085 5.177 0.000) 5.290 1.227 ( 0.672 -4.147 0.000) 4.201 1.304 ( 4.494 5.300 0.000) 6.948 1.318 ( 0.260 0.260 0.000) 0.368 1.338 ( -0.093 4.527 0.000) 4.528 1.388 ( -0.080 1.110 0.000) 1.113 1.388 ( -0.824 -0.085 0.000) 0.828 1.407 ( -0.582 0.775 0.000) 0.969 1.441 ( -0.025 -0.384 0.000) 0.385 1.479 ( -1.118 0.526 0.000) 1.236 1.558 ( 2.918 1.295 0.000) 3.192 1.563 ( 2.570 0.253 0.000) 2.582 1.594 ( 1.189 -0.391 0.000) 1.252 1.610 ( 1.012 -1.771 0.000) 2.040 1.645 ( -0.154 3.639 0.000) 3.642 1.649 ( -0.349 1.730 0.000) 1.764 1.710 ( 0.885 3.803 0.000) 3.905 1.711 ( 0.160 0.177 0.000) 0.239 1.775 ( 1.819 -2.427 0.000) 3.033 1.784 ( 1.997 -2.997 0.000) 3.601 1.797 ( 0.252 -1.390 0.000) 1.413 1.836 ( 0.817 -0.972 0.000) 1.270 1.914 ( 1.023 -2.810 0.000) 2.991 1.971 ( -1.361 -0.492 0.000) 1.447 1.972 ( -0.460 -3.777 0.000) 3.805 1.989 ( -0.644 -0.797 0.000) 1.025 2.071 ( -0.648 1.287 0.000) 1.440 2.083 ( -0.805 0.596 0.000) 1.002 2.129 ( -0.070 -2.103 0.000) 2.104 2.145 ( -0.673 -2.286 0.000) 2.383 2.920 ( 0.108 4.432 0.000) 4.433 2.924 ( 0.055 4.306 0.000) 4.307 2.926 ( -0.169 4.729 0.000) 4.732 2.937 ( -0.368 4.491 0.000) 4.506 3.576 ( 0.278 4.587 0.000) 4.595 3.594 ( 0.803 3.928 0.000) 4.009 3.604 ( -0.704 5.188 0.000) 5.236 3.623 ( -0.284 4.439 0.000) 4.448 3.750 ( 0.194 2.867 0.000) 2.873 3.754 ( 0.045 2.855 0.000) 2.855 3.769 ( -0.013 1.914 0.000) 1.914 3.774 ( -0.196 1.918 0.000) 1.928 4.126 ( 0.072 0.324 0.000) 0.332 4.129 ( -0.064 0.379 0.000) 0.385 4.157 ( 0.189 -1.311 0.000) 1.325 4.168 ( -0.174 -1.277 0.000) 1.289 4.240 ( -0.069 -0.788 0.000) 0.791 4.244 ( -0.277 -0.478 0.000) 0.552 4.259 ( 0.772 -0.567 0.000) 0.958 4.265 ( 0.652 -0.578 0.000) 0.871 4.285 ( -0.021 -2.103 0.000) 2.103 4.287 ( -0.098 -2.115 0.000) 2.117 4.305 ( -0.428 -1.748 0.000) 1.800 4.306 ( -0.313 -1.875 0.000) 1.901 4.803 ( 0.467 -0.284 0.000) 0.546 4.816 ( -0.141 -0.036 0.000) 0.146 4.817 ( -0.160 -0.738 0.000) 0.756 4.830 ( -0.381 -0.446 0.000) 0.587 4.858 ( 0.310 -0.804 0.000) 0.862 4.865 ( 0.117 0.067 0.000) 0.134 4.872 ( -0.107 -1.583 0.000) 1.587 4.876 ( -0.293 -0.712 0.000) 0.770 5.000 ( 1.191 -2.021 0.000) 2.346 5.002 ( 1.168 -2.107 0.000) 2.409 5.073 ( -1.546 -0.100 0.000) 1.550 5.080 ( -1.702 -0.456 0.000) 1.762 5.214 ( 0.539 0.192 0.000) 0.572 5.218 ( 0.319 0.270 0.000) 0.418 5.224 ( 0.340 -0.364 0.000) 0.498 5.234 ( -0.195 -0.450 0.000) 0.490 5.720 ( 0.197 1.519 0.000) 1.532 5.729 ( -0.137 1.670 0.000) 1.676 5.778 ( 0.125 -1.644 0.000) 1.648 5.789 ( -0.267 -1.575 0.000) 1.597 ======================= Grid point 27 (18/42) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -1.836 5.261 0.000) 5.572 0.969 ( 1.836 5.261 0.000) 5.572 1.022 ( -0.511 4.007 0.000) 4.040 1.022 ( 0.511 4.007 0.000) 4.040 1.076 ( -0.797 1.797 0.000) 1.966 1.076 ( 0.797 1.797 0.000) 1.966 1.104 ( -0.327 3.569 0.000) 3.584 1.104 ( 0.327 3.569 0.000) 3.584 1.140 ( -1.791 1.630 0.000) 2.422 1.140 ( 1.791 1.630 0.000) 2.422 1.240 ( -1.443 1.863 0.000) 2.356 1.240 ( 1.443 1.863 0.000) 2.356 1.338 ( -0.537 1.085 0.000) 1.211 1.338 ( 0.537 1.085 0.000) 1.211 1.358 ( -1.818 0.190 0.000) 1.828 1.358 ( 1.818 0.190 0.000) 1.828 1.391 ( -0.629 1.184 0.000) 1.341 1.391 ( 0.629 1.184 0.000) 1.341 1.456 ( -1.233 2.101 0.000) 2.436 1.456 ( 1.233 2.101 0.000) 2.436 1.589 ( -0.057 -0.301 0.000) 0.306 1.589 ( 0.057 -0.301 0.000) 0.306 1.617 ( -0.562 -1.442 0.000) 1.547 1.617 ( 0.562 -1.442 0.000) 1.547 1.647 ( -0.087 3.894 0.000) 3.895 1.647 ( 0.087 3.894 0.000) 3.895 1.712 ( -0.015 1.754 0.000) 1.754 1.712 ( 0.015 1.754 0.000) 1.754 1.802 ( -0.368 -2.745 0.000) 2.770 1.802 ( 0.368 -2.745 0.000) 2.770 1.832 ( -1.653 -2.138 0.000) 2.703 1.832 ( 1.653 -2.138 0.000) 2.703 1.940 ( -1.388 -0.951 0.000) 1.683 1.940 ( 1.388 -0.951 0.000) 1.683 1.972 ( -0.638 -1.982 0.000) 2.082 1.972 ( 0.638 -1.982 0.000) 2.082 2.067 ( -0.401 1.186 0.000) 1.252 2.067 ( 0.401 1.186 0.000) 1.252 2.131 ( -0.404 -2.269 0.000) 2.304 2.131 ( 0.404 -2.269 0.000) 2.304 2.923 ( -0.049 4.399 0.000) 4.399 2.923 ( 0.049 4.399 0.000) 4.399 2.928 ( -0.445 4.475 0.000) 4.497 2.928 ( 0.445 4.475 0.000) 4.497 3.587 ( -0.729 5.035 0.000) 5.087 3.587 ( 0.729 5.035 0.000) 5.087 3.612 ( -0.763 4.125 0.000) 4.195 3.612 ( 0.763 4.125 0.000) 4.195 3.754 ( -0.090 2.799 0.000) 2.800 3.754 ( 0.090 2.799 0.000) 2.800 3.770 ( -0.132 2.001 0.000) 2.005 3.770 ( 0.132 2.001 0.000) 2.005 4.127 ( -0.089 0.301 0.000) 0.313 4.127 ( 0.089 0.301 0.000) 0.313 4.163 ( -0.279 -1.423 0.000) 1.450 4.163 ( 0.279 -1.423 0.000) 1.450 4.240 ( -0.088 -0.506 0.000) 0.514 4.240 ( 0.088 -0.506 0.000) 0.514 4.273 ( -0.248 -1.213 0.000) 1.238 4.273 ( 0.248 -1.213 0.000) 1.238 4.286 ( -0.086 -1.858 0.000) 1.860 4.286 ( 0.086 -1.858 0.000) 1.860 4.298 ( -0.077 -1.704 0.000) 1.705 4.298 ( 0.077 -1.704 0.000) 1.705 4.813 ( -0.162 -0.096 0.000) 0.189 4.813 ( 0.162 -0.096 0.000) 0.189 4.818 ( -0.529 -0.732 0.000) 0.903 4.818 ( 0.529 -0.732 0.000) 0.903 4.867 ( -0.498 -0.731 0.000) 0.884 4.867 ( 0.498 -0.731 0.000) 0.884 4.869 ( -0.168 -0.841 0.000) 0.858 4.869 ( 0.168 -0.841 0.000) 0.858 5.035 ( -1.806 -0.937 0.000) 2.035 5.035 ( 1.806 -0.937 0.000) 2.035 5.037 ( -2.006 -1.091 0.000) 2.283 5.037 ( 2.006 -1.091 0.000) 2.283 5.223 ( -0.032 0.065 0.000) 0.073 5.223 ( 0.032 0.065 0.000) 0.073 5.229 ( -0.237 -0.251 0.000) 0.345 5.229 ( 0.237 -0.251 0.000) 0.345 5.725 ( -0.236 1.569 0.000) 1.587 5.725 ( 0.236 1.569 0.000) 1.587 5.783 ( -0.282 -1.578 0.000) 1.603 5.783 ( 0.282 -1.578 0.000) 1.603 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.000 -4.445 0.000) 4.445 1.073 ( 0.000 4.445 0.000) 4.445 1.084 ( 0.000 -0.293 0.000) 0.293 1.084 ( 0.000 0.293 0.000) 0.293 1.115 ( 0.000 -1.471 0.000) 1.471 1.115 ( 0.000 1.471 0.000) 1.471 1.137 ( 0.000 -1.046 0.000) 1.046 1.137 ( 0.000 1.046 0.000) 1.046 1.220 ( 0.000 -1.478 0.000) 1.478 1.220 ( 0.000 1.478 0.000) 1.478 1.266 ( 0.000 -0.480 0.000) 0.480 1.266 ( 0.000 0.480 0.000) 0.480 1.311 ( 0.000 -3.724 0.000) 3.724 1.311 ( 0.000 3.724 0.000) 3.724 1.411 ( 0.000 -1.842 0.000) 1.842 1.411 ( 0.000 1.842 0.000) 1.842 1.420 ( 0.000 -2.837 0.000) 2.837 1.420 ( 0.000 2.837 0.000) 2.837 1.452 ( 0.000 -3.667 0.000) 3.667 1.452 ( 0.000 3.667 0.000) 3.667 1.541 ( 0.000 -3.109 0.000) 3.109 1.541 ( 0.000 3.109 0.000) 3.109 1.552 ( 0.000 -1.195 0.000) 1.195 1.552 ( 0.000 1.195 0.000) 1.195 1.696 ( 0.000 -2.818 0.000) 2.818 1.696 ( 0.000 2.818 0.000) 2.818 1.708 ( 0.000 -1.184 0.000) 1.184 1.708 ( 0.000 1.184 0.000) 1.184 1.721 ( 0.000 -1.408 0.000) 1.408 1.721 ( 0.000 1.408 0.000) 1.408 1.805 ( 0.000 -0.422 0.000) 0.422 1.805 ( 0.000 0.422 0.000) 0.422 1.887 ( 0.000 -4.140 0.000) 4.140 1.887 ( 0.000 4.140 0.000) 4.140 1.983 ( 0.000 -0.202 0.000) 0.202 1.983 ( 0.000 0.202 0.000) 0.202 2.100 ( 0.000 -0.793 0.000) 0.793 2.100 ( 0.000 0.793 0.000) 0.793 2.109 ( 0.000 -1.973 0.000) 1.973 2.109 ( 0.000 1.973 0.000) 1.973 2.966 ( 0.000 -0.044 0.000) 0.044 2.966 ( 0.000 0.044 0.000) 0.044 2.984 ( 0.000 -0.436 0.000) 0.436 2.984 ( 0.000 0.436 0.000) 0.436 3.623 ( 0.000 -0.282 0.000) 0.282 3.623 ( 0.000 0.282 0.000) 0.282 3.671 ( 0.000 -0.360 0.000) 0.360 3.671 ( 0.000 0.360 0.000) 0.360 3.784 ( 0.000 -0.566 0.000) 0.566 3.784 ( 0.000 0.566 0.000) 0.566 3.790 ( 0.000 -0.654 0.000) 0.654 3.790 ( 0.000 0.654 0.000) 0.654 4.137 ( 0.000 -0.766 0.000) 0.766 4.137 ( 0.000 0.766 0.000) 0.766 4.147 ( 0.000 -1.162 0.000) 1.162 4.147 ( 0.000 1.162 0.000) 1.162 4.239 ( 0.000 -0.910 0.000) 0.910 4.239 ( 0.000 0.910 0.000) 0.910 4.247 ( 0.000 -0.817 0.000) 0.817 4.247 ( 0.000 0.817 0.000) 0.817 4.275 ( 0.000 -1.211 0.000) 1.211 4.275 ( 0.000 1.211 0.000) 1.211 4.276 ( 0.000 -1.438 0.000) 1.438 4.276 ( 0.000 1.438 0.000) 1.438 4.803 ( 0.000 -0.723 0.000) 0.723 4.803 ( 0.000 0.723 0.000) 0.723 4.825 ( 0.000 -0.556 0.000) 0.556 4.825 ( 0.000 0.556 0.000) 0.556 4.851 ( 0.000 -0.502 0.000) 0.502 4.851 ( 0.000 0.502 0.000) 0.502 4.868 ( 0.000 -0.319 0.000) 0.319 4.868 ( 0.000 0.319 0.000) 0.319 4.964 ( 0.000 -0.020 0.000) 0.020 4.964 ( 0.000 0.020 0.000) 0.020 5.096 ( 0.000 -0.230 0.000) 0.230 5.096 ( 0.000 0.230 0.000) 0.230 5.212 ( 0.000 -0.275 0.000) 0.275 5.212 ( 0.000 0.275 0.000) 0.275 5.224 ( 0.000 -0.636 0.000) 0.636 5.224 ( 0.000 0.636 0.000) 0.636 5.747 ( 0.000 -1.507 0.000) 1.507 5.747 ( 0.000 1.507 0.000) 1.507 5.762 ( 0.000 -1.571 0.000) 1.571 5.762 ( 0.000 1.571 0.000) 1.571 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -1.291 -3.180 0.000) 3.432 1.058 ( -1.291 3.180 0.000) 3.432 1.067 ( -1.381 -0.993 0.000) 1.701 1.067 ( -1.381 0.993 0.000) 1.701 1.115 ( -0.345 -2.527 0.000) 2.550 1.115 ( -0.345 2.527 0.000) 2.550 1.135 ( -0.711 -2.885 0.000) 2.971 1.135 ( -0.711 2.885 0.000) 2.971 1.192 ( -1.855 -2.030 0.000) 2.750 1.192 ( -1.855 2.030 0.000) 2.750 1.213 ( -0.256 -2.908 0.000) 2.919 1.213 ( -0.256 2.908 0.000) 2.919 1.366 ( 0.999 -1.465 0.000) 1.773 1.366 ( 0.999 1.465 0.000) 1.773 1.377 ( -2.296 -2.897 0.000) 3.697 1.377 ( -2.296 2.897 0.000) 3.697 1.436 ( 1.255 -1.597 0.000) 2.031 1.436 ( 1.255 1.597 0.000) 2.031 1.451 ( 0.432 -3.454 0.000) 3.481 1.451 ( 0.432 3.454 0.000) 3.481 1.556 ( 1.359 -0.993 0.000) 1.683 1.556 ( 1.359 0.993 0.000) 1.683 1.572 ( 1.046 -1.265 0.000) 1.642 1.572 ( 1.046 1.265 0.000) 1.642 1.708 ( 0.950 -3.711 0.000) 3.830 1.708 ( 0.950 3.711 0.000) 3.830 1.728 ( 0.845 -4.263 0.000) 4.346 1.728 ( 0.845 4.263 0.000) 4.346 1.735 ( 1.337 -2.081 0.000) 2.474 1.735 ( 1.337 2.081 0.000) 2.474 1.805 ( -0.500 -3.396 0.000) 3.433 1.805 ( -0.500 3.396 0.000) 3.433 1.895 ( 1.268 -2.415 0.000) 2.728 1.895 ( 1.268 2.415 0.000) 2.728 1.971 ( -1.083 -0.672 0.000) 1.275 1.971 ( -1.083 0.672 0.000) 1.275 2.095 ( -0.358 -1.060 0.000) 1.118 2.095 ( -0.358 1.060 0.000) 1.118 2.101 ( -0.630 -1.933 0.000) 2.033 2.101 ( -0.630 1.933 0.000) 2.033 2.967 ( 0.089 -0.133 0.000) 0.160 2.967 ( 0.089 0.133 0.000) 0.160 2.979 ( -0.349 -0.404 0.000) 0.534 2.979 ( -0.349 0.404 0.000) 0.534 3.630 ( 0.684 -0.539 0.000) 0.871 3.630 ( 0.684 0.539 0.000) 0.871 3.665 ( -0.551 -0.583 0.000) 0.802 3.665 ( -0.551 0.583 0.000) 0.802 3.785 ( 0.105 -0.493 0.000) 0.504 3.785 ( 0.105 0.493 0.000) 0.504 3.790 ( -0.060 -0.559 0.000) 0.562 3.790 ( -0.060 0.559 0.000) 0.562 4.137 ( 0.071 -0.798 0.000) 0.801 4.137 ( 0.071 0.798 0.000) 0.801 4.145 ( -0.188 -1.087 0.000) 1.103 4.145 ( -0.188 1.087 0.000) 1.103 4.240 ( 0.119 -1.027 0.000) 1.034 4.240 ( 0.119 1.027 0.000) 1.034 4.246 ( -0.119 -0.971 0.000) 0.978 4.246 ( -0.119 0.971 0.000) 0.978 4.275 ( -0.010 -0.975 0.000) 0.975 4.275 ( -0.010 0.975 0.000) 0.975 4.275 ( -0.034 -1.071 0.000) 1.072 4.275 ( -0.034 1.071 0.000) 1.072 4.805 ( 0.213 -0.472 0.000) 0.518 4.805 ( 0.213 0.472 0.000) 0.518 4.821 ( -0.360 -0.458 0.000) 0.582 4.821 ( -0.360 0.458 0.000) 0.582 4.853 ( 0.194 -0.374 0.000) 0.421 4.853 ( 0.194 0.374 0.000) 0.421 4.865 ( -0.250 -0.240 0.000) 0.347 4.865 ( -0.250 0.240 0.000) 0.347 4.983 ( 1.630 -0.020 0.000) 1.630 4.983 ( 1.630 0.020 0.000) 1.630 5.074 ( -1.836 -0.192 0.000) 1.846 5.074 ( -1.836 0.192 0.000) 1.846 5.219 ( 0.441 -0.255 0.000) 0.509 5.219 ( 0.441 0.255 0.000) 0.509 5.225 ( 0.059 -0.468 0.000) 0.472 5.225 ( 0.059 0.468 0.000) 0.472 5.749 ( 0.183 -1.476 0.000) 1.487 5.749 ( 0.183 1.476 0.000) 1.487 5.760 ( -0.217 -1.523 0.000) 1.539 5.760 ( -0.217 1.523 0.000) 1.539 ======================= Grid point 34 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.337 -1.894 0.000) 1.923 1.040 ( 0.337 -1.894 0.000) 1.923 1.040 ( -0.337 1.894 0.000) 1.923 1.040 ( 0.337 1.894 0.000) 1.923 1.115 ( -0.548 -2.134 0.000) 2.203 1.115 ( 0.548 -2.134 0.000) 2.203 1.115 ( -0.548 2.134 0.000) 2.203 1.115 ( 0.548 2.134 0.000) 2.203 1.198 ( -1.169 -3.799 0.000) 3.975 1.198 ( 1.169 -3.799 0.000) 3.975 1.198 ( -1.169 3.799 0.000) 3.975 1.198 ( 1.169 3.799 0.000) 3.975 1.360 ( -0.605 -0.490 0.000) 0.779 1.360 ( 0.605 -0.490 0.000) 0.779 1.360 ( -0.605 0.490 0.000) 0.779 1.360 ( 0.605 0.490 0.000) 0.779 1.455 ( -0.291 -3.625 0.000) 3.637 1.455 ( 0.291 -3.625 0.000) 3.637 1.455 ( -0.291 3.625 0.000) 3.637 1.455 ( 0.291 3.625 0.000) 3.637 1.581 ( -0.414 -1.478 0.000) 1.535 1.581 ( 0.414 -1.478 0.000) 1.535 1.581 ( -0.414 1.478 0.000) 1.535 1.581 ( 0.414 1.478 0.000) 1.535 1.728 ( -0.668 -4.175 0.000) 4.228 1.728 ( 0.668 -4.175 0.000) 4.228 1.728 ( -0.668 4.175 0.000) 4.228 1.728 ( 0.668 4.175 0.000) 4.228 1.775 ( -2.002 -3.552 0.000) 4.077 1.775 ( 2.002 -3.552 0.000) 4.077 1.775 ( -2.002 3.552 0.000) 4.077 1.775 ( 2.002 3.552 0.000) 4.077 1.937 ( -2.026 -1.030 0.000) 2.273 1.937 ( 2.026 -1.030 0.000) 2.273 1.937 ( -2.026 1.030 0.000) 2.273 1.937 ( 2.026 1.030 0.000) 2.273 2.091 ( -0.107 -1.592 0.000) 1.596 2.091 ( 0.107 -1.592 0.000) 1.596 2.091 ( -0.107 1.592 0.000) 1.596 2.091 ( 0.107 1.592 0.000) 1.596 2.971 ( -0.313 -0.193 0.000) 0.368 2.971 ( 0.313 -0.193 0.000) 0.368 2.971 ( -0.313 0.193 0.000) 0.368 2.971 ( 0.313 0.193 0.000) 0.368 3.649 ( -0.888 -0.740 0.000) 1.155 3.649 ( 0.888 -0.740 0.000) 1.155 3.649 ( -0.888 0.740 0.000) 1.155 3.649 ( 0.888 0.740 0.000) 1.155 3.788 ( -0.110 -0.439 0.000) 0.453 3.788 ( 0.110 -0.439 0.000) 0.453 3.788 ( -0.110 0.439 0.000) 0.453 3.788 ( 0.110 0.439 0.000) 0.453 4.140 ( -0.201 -0.922 0.000) 0.943 4.140 ( 0.201 -0.922 0.000) 0.943 4.140 ( -0.201 0.922 0.000) 0.943 4.140 ( 0.201 0.922 0.000) 0.943 4.243 ( -0.133 -1.125 0.000) 1.132 4.243 ( 0.133 -1.125 0.000) 1.132 4.243 ( -0.133 1.125 0.000) 1.132 4.243 ( 0.133 1.125 0.000) 1.132 4.275 ( -0.003 -0.510 0.000) 0.510 4.275 ( 0.003 -0.510 0.000) 0.510 4.275 ( -0.003 0.510 0.000) 0.510 4.275 ( 0.003 0.510 0.000) 0.510 4.812 ( -0.408 -0.075 0.000) 0.415 4.812 ( -0.408 0.075 0.000) 0.415 4.812 ( 0.408 -0.075 0.000) 0.415 4.812 ( 0.408 0.075 0.000) 0.415 4.858 ( -0.320 -0.057 0.000) 0.325 4.858 ( -0.320 0.057 0.000) 0.325 4.858 ( 0.320 -0.057 0.000) 0.325 4.858 ( 0.320 0.057 0.000) 0.325 5.027 ( -2.285 -0.062 0.000) 2.286 5.027 ( -2.285 0.062 0.000) 2.286 5.027 ( 2.285 -0.062 0.000) 2.286 5.027 ( 2.285 0.062 0.000) 2.286 5.225 ( -0.123 -0.143 0.000) 0.188 5.225 ( 0.123 -0.143 0.000) 0.188 5.225 ( -0.123 0.143 0.000) 0.188 5.225 ( 0.123 0.143 0.000) 0.188 5.754 ( -0.287 -1.460 0.000) 1.488 5.754 ( 0.287 -1.460 0.000) 1.488 5.754 ( -0.287 1.460 0.000) 1.488 5.754 ( 0.287 1.460 0.000) 1.488 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 0.000 0.000 12.590) 12.590 0.232 ( 0.000 0.000 13.130) 13.130 0.338 ( 0.000 0.000 18.649) 18.649 0.414 ( 0.000 0.000 -9.334) 9.334 0.437 ( 0.000 0.000 -11.041) 11.041 0.607 ( 0.000 0.000 -12.455) 12.455 0.757 ( 0.000 0.000 3.655) 3.655 0.775 ( 0.000 0.000 7.267) 7.267 0.806 ( 0.000 0.000 -1.613) 1.613 0.868 ( 0.000 0.000 -2.955) 2.955 0.880 ( 0.000 0.000 1.214) 1.214 0.921 ( 0.000 0.000 -3.222) 3.222 1.010 ( 0.000 0.000 0.661) 0.661 1.011 ( 0.000 0.000 0.935) 0.935 1.013 ( 0.000 0.000 0.220) 0.220 1.025 ( 0.000 0.000 -0.826) 0.826 1.069 ( 0.000 0.000 1.173) 1.173 1.093 ( 0.000 0.000 -1.622) 1.622 1.126 ( 0.000 0.000 1.264) 1.264 1.154 ( 0.000 0.000 0.446) 0.446 1.155 ( 0.000 0.000 -1.730) 1.730 1.162 ( 0.000 0.000 -0.397) 0.397 1.222 ( 0.000 0.000 0.766) 0.766 1.242 ( 0.000 0.000 -1.464) 1.464 1.293 ( 0.000 0.000 0.906) 0.906 1.304 ( 0.000 0.000 -0.372) 0.372 1.343 ( 0.000 0.000 1.984) 1.984 1.387 ( 0.000 0.000 -2.746) 2.746 1.432 ( 0.000 0.000 0.290) 0.290 1.437 ( 0.000 0.000 -0.288) 0.288 1.552 ( 0.000 0.000 4.879) 4.879 1.608 ( 0.000 0.000 2.188) 2.188 1.625 ( 0.000 0.000 -2.930) 2.930 1.649 ( 0.000 0.000 -2.412) 2.412 1.878 ( 0.000 0.000 0.765) 0.765 1.895 ( 0.000 0.000 -0.412) 0.412 1.915 ( 0.000 0.000 0.455) 0.455 1.942 ( 0.000 0.000 -1.533) 1.533 1.999 ( 0.000 0.000 2.631) 2.631 2.037 ( 0.000 0.000 -1.720) 1.720 2.751 ( 0.000 0.000 0.012) 0.012 2.754 ( 0.000 0.000 -0.303) 0.303 2.764 ( 0.000 0.000 0.227) 0.227 2.765 ( 0.000 0.000 0.125) 0.125 3.474 ( 0.000 0.000 0.138) 0.138 3.477 ( 0.000 0.000 -0.161) 0.161 3.505 ( 0.000 0.000 0.305) 0.305 3.510 ( 0.000 0.000 -0.253) 0.253 3.763 ( 0.000 0.000 0.063) 0.063 3.765 ( 0.000 0.000 -0.126) 0.126 3.904 ( 0.000 0.000 0.288) 0.288 3.909 ( 0.000 0.000 -0.244) 0.244 3.947 ( 0.000 0.000 0.050) 0.050 3.948 ( 0.000 0.000 -0.057) 0.057 3.966 ( 0.000 0.000 0.027) 0.027 3.966 ( 0.000 0.000 -0.020) 0.020 4.141 ( 0.000 0.000 0.041) 0.041 4.142 ( 0.000 0.000 -0.080) 0.080 4.174 ( 0.000 0.000 0.312) 0.312 4.179 ( 0.000 0.000 -0.275) 0.275 4.330 ( 0.000 0.000 0.447) 0.447 4.339 ( 0.000 0.000 -0.508) 0.508 4.384 ( 0.000 0.000 0.197) 0.197 4.387 ( 0.000 0.000 -0.195) 0.195 4.412 ( 0.000 0.000 0.203) 0.203 4.416 ( 0.000 0.000 -0.205) 0.205 4.605 ( 0.000 0.000 0.905) 0.905 4.622 ( 0.000 0.000 -0.856) 0.856 4.870 ( 0.000 0.000 0.020) 0.020 4.871 ( 0.000 0.000 -0.015) 0.015 5.068 ( 0.000 0.000 0.313) 0.313 5.074 ( 0.000 0.000 -0.310) 0.310 5.154 ( 0.000 0.000 0.931) 0.931 5.177 ( 0.000 0.000 -1.575) 1.575 5.305 ( 0.000 0.000 2.476) 2.476 5.344 ( 0.000 0.000 -1.838) 1.838 5.446 ( 0.000 0.000 0.439) 0.439 5.455 ( 0.000 0.000 -0.554) 0.554 5.507 ( 0.000 0.000 0.360) 0.360 5.513 ( 0.000 0.000 -0.217) 0.217 5.687 ( 0.000 0.000 0.440) 0.440 5.695 ( 0.000 0.000 -0.485) 0.485 5.974 ( 0.000 0.000 0.048) 0.048 5.974 ( 0.000 0.000 -0.034) 0.034 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 1.926 0.000 8.080) 8.306 0.305 ( 5.939 0.000 7.677) 9.706 0.377 ( -3.972 0.000 -8.975) 9.814 0.433 ( 1.137 0.000 -6.370) 6.471 0.514 ( 10.163 0.000 8.890) 13.503 0.640 ( 1.352 0.000 -2.566) 2.901 0.740 ( -4.421 0.000 3.244) 5.484 0.744 ( -1.137 0.000 1.824) 2.150 0.776 ( -2.318 0.000 -1.395) 2.706 0.816 ( -4.166 0.000 -3.964) 5.750 0.882 ( 0.349 0.000 1.204) 1.254 0.915 ( -0.550 0.000 -2.469) 2.529 0.975 ( 0.887 0.000 1.733) 1.947 1.008 ( -0.099 0.000 1.088) 1.093 1.011 ( -0.094 0.000 0.574) 0.581 1.014 ( 1.457 0.000 -1.815) 2.328 1.063 ( -0.891 0.000 1.725) 1.942 1.101 ( 0.586 0.000 -1.765) 1.859 1.146 ( -2.234 0.000 -0.779) 2.366 1.153 ( 0.014 0.000 0.330) 0.331 1.154 ( -0.104 0.000 -0.444) 0.456 1.159 ( -0.191 0.000 -0.265) 0.326 1.225 ( 0.247 0.000 0.415) 0.483 1.239 ( -0.249 0.000 -1.230) 1.255 1.300 ( 0.517 0.000 0.700) 0.870 1.307 ( 0.241 0.000 -0.227) 0.332 1.368 ( 2.653 0.000 2.024) 3.337 1.418 ( 2.866 0.000 -3.490) 4.516 1.432 ( 0.028 0.000 0.203) 0.205 1.436 ( -0.110 0.000 -0.206) 0.234 1.510 ( -2.988 0.000 3.725) 4.776 1.565 ( -3.301 0.000 -2.373) 4.065 1.609 ( 0.270 0.000 2.882) 2.895 1.639 ( -0.656 0.000 -0.027) 0.657 1.843 ( -1.969 0.000 1.265) 2.341 1.872 ( -2.685 0.000 -1.901) 3.290 1.940 ( 2.081 0.000 0.460) 2.131 1.951 ( 1.590 0.000 -0.631) 1.711 2.003 ( 0.017 0.000 1.173) 1.173 2.022 ( -1.236 0.000 -0.931) 1.548 2.748 ( -0.238 0.000 0.050) 0.243 2.749 ( -0.354 0.000 -0.001) 0.354 2.767 ( 0.299 0.000 0.042) 0.302 2.768 ( 0.304 0.000 0.065) 0.311 3.474 ( 0.110 0.000 0.396) 0.411 3.480 ( 0.158 0.000 -0.308) 0.346 3.500 ( -0.188 0.000 0.782) 0.804 3.512 ( -0.038 0.000 -0.533) 0.535 3.765 ( 0.164 0.000 0.116) 0.201 3.767 ( 0.161 0.000 -0.137) 0.212 3.902 ( 0.120 0.000 0.564) 0.577 3.910 ( -0.276 0.000 -0.357) 0.451 3.942 ( -0.286 0.000 0.009) 0.286 3.942 ( -0.317 0.000 -0.010) 0.317 3.972 ( 0.417 0.000 0.053) 0.421 3.973 ( 0.416 0.000 -0.052) 0.419 4.142 ( 0.109 0.000 0.044) 0.117 4.143 ( 0.088 0.000 -0.060) 0.106 4.172 ( -0.143 0.000 0.215) 0.258 4.175 ( -0.283 0.000 -0.200) 0.346 4.339 ( 0.916 0.000 0.004) 0.916 4.342 ( 0.562 0.000 -0.232) 0.608 4.388 ( 0.356 0.000 0.205) 0.411 4.392 ( 0.369 0.000 -0.212) 0.426 4.408 ( -0.354 0.000 0.215) 0.414 4.412 ( -0.345 0.000 -0.209) 0.404 4.634 ( 2.990 0.000 3.183) 4.367 4.709 ( 0.641 0.000 -5.309) 5.348 4.893 ( 1.365 0.000 0.520) 1.460 4.905 ( 1.838 0.000 -0.949) 2.069 5.042 ( -0.979 0.000 0.499) 1.099 5.049 ( -1.453 0.000 -0.305) 1.485 5.198 ( 2.656 0.000 1.713) 3.160 5.243 ( 1.804 0.000 -3.243) 3.711 5.313 ( 0.889 0.000 1.147) 1.451 5.345 ( -0.088 0.000 -1.846) 1.848 5.445 ( 0.084 0.000 0.536) 0.543 5.459 ( 0.108 0.000 -1.085) 1.091 5.496 ( -0.610 0.000 0.735) 0.956 5.505 ( -0.684 0.000 -0.130) 0.697 5.681 ( -0.399 0.000 0.164) 0.432 5.684 ( -0.631 0.000 -0.178) 0.656 5.983 ( 0.581 0.000 0.105) 0.591 5.983 ( 0.591 0.000 0.044) 0.593 ======================= Grid point 67 (24/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( -4.402 0.000 -4.350) 6.188 0.283 ( 4.402 0.000 -4.350) 6.188 0.418 ( -3.331 0.000 0.901) 3.450 0.418 ( 3.331 0.000 0.901) 3.450 0.634 ( -1.346 0.000 6.403) 6.543 0.634 ( 1.346 0.000 6.403) 6.543 0.734 ( -0.899 0.000 -1.085) 1.409 0.734 ( 0.899 0.000 -1.085) 1.409 0.739 ( -5.467 0.000 -3.977) 6.760 0.739 ( 5.467 0.000 -3.977) 6.760 0.898 ( -0.955 0.000 -0.068) 0.957 0.898 ( 0.955 0.000 -0.068) 0.957 1.008 ( -0.129 0.000 0.731) 0.742 1.008 ( 0.129 0.000 0.731) 0.742 1.019 ( -0.919 0.000 0.360) 0.987 1.019 ( 0.919 0.000 0.360) 0.987 1.062 ( -3.214 0.000 3.491) 4.745 1.062 ( 3.214 0.000 3.491) 4.745 1.135 ( -1.856 0.000 -4.070) 4.474 1.135 ( 1.856 0.000 -4.070) 4.474 1.155 ( -0.148 0.000 0.055) 0.158 1.155 ( 0.148 0.000 0.055) 0.158 1.232 ( -0.392 0.000 -0.460) 0.604 1.232 ( 0.392 0.000 -0.460) 0.604 1.309 ( -0.205 0.000 0.196) 0.284 1.309 ( 0.205 0.000 0.196) 0.284 1.433 ( -0.099 0.000 -0.005) 0.099 1.433 ( 0.099 0.000 -0.005) 0.099 1.439 ( -3.419 0.000 2.717) 4.367 1.439 ( 3.419 0.000 2.717) 4.367 1.494 ( -3.490 0.000 -3.465) 4.918 1.494 ( 3.490 0.000 -3.465) 4.918 1.624 ( -0.803 0.000 1.960) 2.119 1.624 ( 0.803 0.000 1.960) 2.119 1.825 ( -0.827 0.000 -0.620) 1.034 1.825 ( 0.827 0.000 -0.620) 1.034 1.981 ( -0.613 0.000 -0.250) 0.662 1.981 ( 0.613 0.000 -0.250) 0.662 1.993 ( -0.081 0.000 0.125) 0.149 1.993 ( 0.081 0.000 0.125) 0.149 2.745 ( -0.064 0.000 0.110) 0.127 2.745 ( 0.064 0.000 0.110) 0.127 2.771 ( -0.009 0.000 0.037) 0.038 2.771 ( 0.009 0.000 0.037) 0.038 3.478 ( -0.288 0.000 0.092) 0.302 3.478 ( 0.288 0.000 0.092) 0.302 3.505 ( -0.508 0.000 -0.023) 0.508 3.505 ( 0.508 0.000 -0.023) 0.508 3.768 ( -0.084 0.000 0.019) 0.086 3.768 ( 0.084 0.000 0.019) 0.086 3.904 ( -0.167 0.000 0.005) 0.167 3.904 ( 0.167 0.000 0.005) 0.167 3.938 ( -0.002 0.000 -0.000) 0.002 3.938 ( 0.002 0.000 -0.000) 0.002 3.978 ( -0.036 0.000 0.001) 0.036 3.978 ( 0.036 0.000 0.001) 0.036 4.144 ( -0.030 0.000 0.005) 0.030 4.144 ( 0.030 0.000 0.005) 0.030 4.170 ( -0.100 0.000 -0.005) 0.100 4.170 ( 0.100 0.000 -0.005) 0.100 4.352 ( -0.059 0.000 -0.011) 0.060 4.352 ( 0.059 0.000 -0.011) 0.060 4.397 ( -0.407 0.000 0.141) 0.431 4.397 ( 0.407 0.000 0.141) 0.431 4.402 ( -0.408 0.000 -0.141) 0.431 4.402 ( 0.408 0.000 -0.141) 0.431 4.688 ( -1.901 0.000 -0.082) 1.903 4.688 ( 1.901 0.000 -0.082) 1.903 4.917 ( -0.588 0.000 -0.346) 0.682 4.917 ( 0.588 0.000 -0.346) 0.682 5.032 ( -0.087 0.000 0.040) 0.095 5.032 ( 0.087 0.000 0.040) 0.095 5.242 ( -1.255 0.000 0.724) 1.449 5.242 ( 1.255 0.000 0.724) 1.449 5.335 ( -0.837 0.000 -1.018) 1.318 5.335 ( 0.837 0.000 -1.018) 1.318 5.454 ( -0.567 0.000 -0.193) 0.599 5.454 ( 0.567 0.000 -0.193) 0.599 5.492 ( -0.330 0.000 0.135) 0.356 5.492 ( 0.330 0.000 0.135) 0.356 5.676 ( -0.075 0.000 -0.073) 0.105 5.676 ( 0.075 0.000 -0.073) 0.105 5.991 ( -0.018 0.000 0.101) 0.103 5.991 ( 0.018 0.000 0.101) 0.103 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 0.000 7.948 9.433) 12.335 0.290 ( 0.000 6.181 8.359) 10.396 0.469 ( 0.000 2.355 -9.469) 9.757 0.470 ( 0.000 5.483 -8.404) 10.034 0.537 ( 0.000 14.212 8.659) 16.642 0.669 ( 0.000 8.896 -4.350) 9.903 0.793 ( 0.000 4.113 4.677) 6.228 0.819 ( 0.000 0.183 1.925) 1.933 0.873 ( 0.000 5.619 -0.942) 5.698 0.884 ( 0.000 5.023 0.079) 5.024 0.931 ( 0.000 2.879 -2.199) 3.623 0.945 ( 0.000 -0.656 -1.912) 2.022 1.006 ( 0.000 0.973 1.102) 1.471 1.035 ( 0.000 5.082 -2.020) 5.469 1.084 ( 0.000 7.494 0.475) 7.509 1.099 ( 0.000 5.045 1.766) 5.346 1.106 ( 0.000 8.200 -0.997) 8.260 1.113 ( 0.000 2.987 -0.690) 3.065 1.134 ( 0.000 2.988 0.332) 3.006 1.152 ( 0.000 0.854 -1.153) 1.435 1.295 ( 0.000 12.030 0.331) 12.035 1.300 ( 0.000 11.871 -0.230) 11.873 1.333 ( 0.000 0.846 1.811) 1.999 1.340 ( 0.000 10.346 0.870) 10.383 1.361 ( 0.000 10.052 -1.447) 10.155 1.367 ( 0.000 2.553 -1.704) 3.069 1.398 ( 0.000 8.638 0.976) 8.693 1.421 ( 0.000 7.094 -1.691) 7.293 1.508 ( 0.000 -0.632 3.643) 3.698 1.555 ( 0.000 3.107 -1.576) 3.484 1.575 ( 0.000 3.749 1.107) 3.909 1.587 ( 0.000 2.347 -0.153) 2.352 1.626 ( 0.000 7.343 1.081) 7.422 1.648 ( 0.000 4.154 -1.082) 4.293 1.875 ( 0.000 -0.271 0.585) 0.645 1.884 ( 0.000 -1.498 1.186) 1.911 1.897 ( 0.000 -1.232 -1.098) 1.650 1.914 ( 0.000 -2.325 -1.158) 2.597 1.978 ( 0.000 -1.849 2.430) 3.053 2.013 ( 0.000 -2.081 -1.575) 2.610 2.737 ( 0.000 -1.236 -0.069) 1.238 2.739 ( 0.000 -1.379 -0.220) 1.396 2.748 ( 0.000 -1.270 0.165) 1.281 2.749 ( 0.000 -1.336 0.140) 1.343 3.455 ( 0.000 -1.479 0.123) 1.484 3.456 ( 0.000 -1.620 0.038) 1.621 3.487 ( 0.000 -1.678 0.239) 1.695 3.491 ( 0.000 -1.793 -0.196) 1.803 3.735 ( 0.000 -2.259 0.051) 2.259 3.737 ( 0.000 -2.307 -0.151) 2.312 3.855 ( 0.000 -3.221 0.379) 3.243 3.861 ( 0.000 -3.445 -0.250) 3.454 4.003 ( 0.000 3.799 -0.079) 3.799 4.003 ( 0.000 4.192 -0.056) 4.192 4.011 ( 0.000 3.404 0.260) 3.414 4.014 ( 0.000 3.632 -0.107) 3.634 4.199 ( 0.000 2.642 0.137) 2.646 4.202 ( 0.000 3.376 -0.159) 3.380 4.232 ( 0.000 5.304 2.060) 5.690 4.280 ( 0.000 4.412 -2.908) 5.284 4.312 ( 0.000 -1.622 -0.046) 1.623 4.314 ( 0.000 -0.874 -0.462) 0.989 4.403 ( 0.000 0.488 0.382) 0.620 4.410 ( 0.000 -0.306 -0.365) 0.476 4.484 ( 0.000 7.291 1.396) 7.423 4.530 ( 0.000 6.684 -4.077) 7.830 4.652 ( 0.000 4.624 1.343) 4.815 4.703 ( 0.000 6.836 -6.065) 9.138 4.862 ( 0.000 -0.825 0.038) 0.825 4.863 ( 0.000 -0.716 -0.111) 0.725 5.051 ( 0.000 -2.018 0.627) 2.113 5.053 ( 0.000 -1.555 0.143) 1.562 5.146 ( 0.000 -0.745 0.922) 1.186 5.168 ( 0.000 -0.802 -1.514) 1.713 5.287 ( 0.000 -1.701 1.995) 2.622 5.310 ( 0.000 -2.593 -0.206) 2.601 5.413 ( 0.000 -3.195 0.171) 3.199 5.419 ( 0.000 -3.599 -0.410) 3.622 5.466 ( 0.000 -4.257 0.283) 4.267 5.467 ( 0.000 -3.970 0.094) 3.971 5.678 ( 0.000 -0.790 0.228) 0.822 5.681 ( 0.000 -1.069 -0.067) 1.071 5.957 ( 0.000 -1.627 0.027) 1.628 5.957 ( 0.000 -1.667 -0.017) 1.667 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 2.141 8.548 4.490) 9.890 0.388 ( -2.368 5.055 -8.392) 10.079 0.442 ( 7.770 4.306 7.633) 11.712 0.563 ( 3.513 4.118 -4.528) 7.057 0.576 ( 2.576 8.521 4.647) 10.042 0.660 ( -0.778 7.575 -1.952) 7.861 0.756 ( -2.906 3.324 0.968) 4.520 0.794 ( -3.891 3.477 -2.034) 5.601 0.850 ( -0.305 5.421 1.735) 5.700 0.871 ( -1.039 5.965 0.556) 6.081 0.927 ( 0.193 2.773 -0.054) 2.780 0.961 ( 1.017 0.694 -2.041) 2.384 0.987 ( -2.339 4.457 2.077) 5.446 1.007 ( -0.705 2.711 0.203) 2.808 1.040 ( -1.180 2.592 0.804) 2.959 1.073 ( 0.025 5.124 -1.055) 5.232 1.108 ( -0.149 6.282 0.409) 6.297 1.140 ( 1.606 5.146 -3.422) 6.385 1.151 ( -1.616 2.921 1.499) 3.660 1.172 ( 0.584 3.824 -0.762) 3.943 1.296 ( 0.015 11.013 0.504) 11.024 1.300 ( 0.019 11.775 0.209) 11.776 1.341 ( 0.685 9.856 0.230) 9.883 1.355 ( -0.071 9.679 -1.243) 9.759 1.371 ( 2.385 3.154 0.958) 4.068 1.388 ( 0.911 5.719 -0.540) 5.816 1.404 ( 0.860 7.932 0.853) 8.024 1.432 ( 1.387 4.479 -2.604) 5.363 1.485 ( -1.591 -0.576 3.391) 3.790 1.538 ( -1.672 0.154 -2.498) 3.010 1.575 ( 0.162 6.711 0.887) 6.771 1.581 ( -0.351 7.652 -0.175) 7.662 1.619 ( -0.424 5.660 1.817) 5.960 1.640 ( -0.917 2.840 -0.036) 2.985 1.830 ( -2.115 -1.250 1.002) 2.654 1.852 ( -2.833 -1.814 -1.453) 3.664 1.925 ( 1.835 -1.461 0.482) 2.395 1.936 ( 1.627 -1.335 -0.718) 2.224 1.984 ( 0.154 -1.726 1.040) 2.021 2.001 ( -1.036 -1.895 -0.824) 2.312 2.736 ( -0.151 -1.099 0.043) 1.110 2.737 ( -0.107 -1.082 -0.035) 1.088 2.751 ( 0.250 -1.474 0.142) 1.502 2.752 ( 0.217 -1.366 -0.031) 1.384 3.457 ( 0.171 -1.477 0.260) 1.510 3.461 ( 0.353 -1.589 -0.290) 1.654 3.482 ( -0.266 -1.691 0.620) 1.821 3.492 ( -0.097 -1.911 -0.440) 1.964 3.740 ( 0.390 -2.113 0.080) 2.150 3.742 ( 0.359 -2.185 -0.107) 2.217 3.853 ( -0.119 -3.318 0.197) 3.326 3.857 ( -0.298 -3.446 -0.153) 3.462 4.005 ( 0.204 4.366 0.186) 4.374 4.008 ( 0.259 3.786 -0.089) 3.796 4.011 ( 0.071 3.391 0.123) 3.394 4.014 ( -0.129 4.122 -0.209) 4.130 4.197 ( -0.362 3.613 0.216) 3.637 4.200 ( -0.167 3.152 -0.098) 3.158 4.214 ( -1.029 3.800 0.476) 3.966 4.226 ( -2.939 4.853 -0.790) 5.728 4.313 ( 0.577 -1.228 0.017) 1.357 4.314 ( 0.575 -1.207 -0.060) 1.339 4.413 ( 0.645 1.146 0.436) 1.385 4.422 ( 0.451 0.741 -0.439) 0.973 4.485 ( 0.122 7.248 0.985) 7.316 4.511 ( -1.241 8.198 -1.967) 8.522 4.650 ( 1.650 2.296 3.368) 4.398 4.720 ( -0.585 1.631 -4.505) 4.827 4.880 ( 1.113 -1.224 0.484) 1.723 4.891 ( 1.413 -1.273 -0.844) 2.081 5.028 ( -0.923 -1.444 0.472) 1.778 5.034 ( -1.296 -1.530 -0.205) 2.015 5.185 ( 2.430 -1.216 1.500) 3.103 5.223 ( 2.023 -1.792 -2.791) 3.885 5.293 ( 0.766 -1.950 1.282) 2.457 5.315 ( 0.278 -2.495 -0.709) 2.608 5.411 ( 0.019 -3.331 0.388) 3.354 5.421 ( 0.125 -3.640 -0.700) 3.709 5.456 ( -0.688 -3.985 0.546) 4.081 5.461 ( -0.574 -4.170 -0.054) 4.210 5.673 ( -0.292 -0.633 0.091) 0.703 5.675 ( -0.388 -0.777 -0.060) 0.871 5.964 ( 0.471 -1.830 0.068) 1.891 5.964 ( 0.469 -1.848 0.022) 1.907 ======================= Grid point 72 (27/42) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( -3.278 6.511 -3.226) 7.972 0.337 ( 3.278 6.511 -3.226) 7.972 0.561 ( -2.005 7.970 0.947) 8.273 0.561 ( 2.005 7.970 0.947) 8.273 0.626 ( -3.097 -0.419 4.422) 5.415 0.626 ( 3.097 -0.419 4.422) 5.415 0.759 ( -0.946 7.917 -3.344) 8.646 0.759 ( 0.946 7.917 -3.344) 8.646 0.833 ( -0.187 5.590 -0.252) 5.599 0.833 ( 0.187 5.590 -0.252) 5.599 0.926 ( -1.370 1.596 -1.728) 2.722 0.926 ( 1.370 1.596 -1.728) 2.722 1.007 ( -1.213 1.617 1.961) 2.816 1.007 ( 1.213 1.617 1.961) 2.816 1.051 ( -2.697 3.043 2.661) 4.860 1.051 ( 2.697 3.043 2.661) 4.860 1.108 ( -0.981 6.195 0.054) 6.272 1.108 ( 0.981 6.195 0.054) 6.272 1.168 ( -0.800 4.951 -2.807) 5.747 1.168 ( 0.800 4.951 -2.807) 5.747 1.299 ( -0.152 11.076 0.870) 11.111 1.299 ( 0.152 11.076 0.870) 11.111 1.350 ( -0.251 10.644 -0.815) 10.678 1.350 ( 0.251 10.644 -0.815) 10.678 1.404 ( -0.161 8.942 0.271) 8.948 1.404 ( 0.161 8.942 0.271) 8.948 1.440 ( -2.588 1.303 1.967) 3.502 1.440 ( 2.588 1.303 1.967) 3.502 1.486 ( -2.958 -0.005 -3.160) 4.329 1.486 ( 2.958 -0.005 -3.160) 4.329 1.577 ( -0.075 9.861 0.217) 9.864 1.577 ( 0.075 9.861 0.217) 9.864 1.619 ( -0.637 1.928 1.607) 2.590 1.619 ( 0.637 1.928 1.607) 2.590 1.809 ( -0.595 -1.429 -0.463) 1.616 1.809 ( 0.595 -1.429 -0.463) 1.616 1.958 ( -0.687 -2.210 -0.301) 2.334 1.958 ( 0.687 -2.210 -0.301) 2.334 1.981 ( -0.357 -1.171 0.172) 1.236 1.981 ( 0.357 -1.171 0.172) 1.236 2.735 ( -0.076 -0.909 0.106) 0.919 2.735 ( 0.076 -0.909 0.106) 0.919 2.755 ( -0.048 -1.522 0.004) 1.523 2.755 ( 0.048 -1.522 0.004) 1.523 3.462 ( -0.282 -1.421 0.073) 1.450 3.462 ( 0.282 -1.421 0.073) 1.450 3.485 ( -0.451 -1.906 -0.035) 1.959 3.485 ( 0.451 -1.906 -0.035) 1.959 3.746 ( -0.055 -2.008 0.010) 2.008 3.746 ( 0.055 -2.008 0.010) 2.008 3.852 ( -0.062 -3.437 -0.014) 3.437 3.852 ( 0.062 -3.437 -0.014) 3.437 4.009 ( -0.205 5.046 0.027) 5.051 4.009 ( 0.205 5.046 0.027) 5.051 4.012 ( -0.065 3.101 -0.009) 3.102 4.012 ( 0.065 3.101 -0.009) 3.102 4.191 ( -0.231 3.776 -0.008) 3.783 4.191 ( 0.231 3.776 -0.008) 3.783 4.203 ( -0.141 2.871 -0.006) 2.875 4.203 ( 0.141 2.871 -0.006) 2.875 4.323 ( -0.066 -1.176 0.016) 1.178 4.323 ( 0.066 -1.176 0.016) 1.178 4.424 ( -0.237 1.376 0.014) 1.396 4.424 ( 0.237 1.376 0.014) 1.396 4.491 ( -0.550 7.446 -0.017) 7.466 4.491 ( 0.550 7.446 -0.017) 7.466 4.692 ( -1.790 0.927 -0.081) 2.017 4.692 ( 1.790 0.927 -0.081) 2.017 4.899 ( -0.505 -1.635 -0.277) 1.734 4.899 ( 0.505 -1.635 -0.277) 1.734 5.018 ( -0.079 -1.397 0.043) 1.400 5.018 ( 0.079 -1.397 0.043) 1.400 5.226 ( -1.158 -1.507 0.555) 1.980 5.226 ( 1.158 -1.507 0.555) 1.980 5.313 ( -0.640 -2.141 -0.766) 2.363 5.313 ( 0.640 -2.141 -0.766) 2.363 5.418 ( -0.475 -3.499 -0.193) 3.537 5.418 ( 0.475 -3.499 -0.193) 3.537 5.449 ( -0.316 -4.161 0.215) 4.178 5.449 ( 0.316 -4.161 0.215) 4.178 5.670 ( -0.035 -0.546 -0.028) 0.548 5.670 ( 0.035 -0.546 -0.028) 0.548 5.970 ( -0.013 -1.976 0.063) 1.977 5.970 ( 0.013 -1.976 0.063) 1.977 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.000 11.228 2.206) 11.442 0.504 ( 0.000 11.663 0.124) 11.663 0.574 ( 0.000 9.842 0.123) 9.843 0.639 ( 0.000 10.919 -4.873) 11.957 0.727 ( 0.000 6.533 2.475) 6.987 0.760 ( 0.000 2.363 -1.110) 2.611 0.890 ( 0.000 3.615 3.742) 5.203 0.930 ( 0.000 4.279 -0.126) 4.281 0.960 ( 0.000 3.361 -1.155) 3.554 0.973 ( 0.000 3.495 -2.637) 4.378 1.002 ( 0.000 10.349 2.285) 10.598 1.010 ( 0.000 7.431 0.863) 7.481 1.090 ( 0.000 4.461 -0.170) 4.465 1.133 ( 0.000 5.155 -3.540) 6.254 1.181 ( 0.000 5.549 1.028) 5.643 1.192 ( 0.000 5.550 -0.071) 5.551 1.236 ( 0.000 7.651 2.252) 7.976 1.265 ( 0.000 7.537 -1.248) 7.640 1.275 ( 0.000 8.977 0.593) 8.996 1.298 ( 0.000 9.596 -1.925) 9.787 1.356 ( 0.000 2.609 2.067) 3.329 1.390 ( 0.000 2.021 -1.269) 2.386 1.470 ( 0.000 1.044 0.673) 1.243 1.486 ( 0.000 1.359 -1.019) 1.699 1.502 ( 0.000 2.404 1.444) 2.805 1.527 ( 0.000 2.892 -1.173) 3.121 1.578 ( 0.000 12.064 0.489) 12.073 1.586 ( 0.000 9.953 -0.491) 9.965 1.624 ( 0.000 11.397 0.025) 11.397 1.626 ( 0.000 10.316 -0.307) 10.320 1.648 ( 0.000 7.384 0.469) 7.398 1.650 ( 0.000 10.098 0.118) 10.099 1.833 ( 0.000 -1.366 1.214) 1.827 1.855 ( 0.000 1.587 -1.111) 1.937 1.871 ( 0.000 1.348 0.345) 1.391 1.873 ( 0.000 11.521 0.436) 11.529 1.883 ( 0.000 7.953 -0.262) 7.957 1.886 ( 0.000 0.441 -1.146) 1.228 1.949 ( 0.000 -0.313 1.896) 1.921 1.976 ( 0.000 -1.007 -1.234) 1.593 2.715 ( 0.000 -0.550 -0.045) 0.552 2.716 ( 0.000 -0.491 -0.187) 0.526 2.726 ( 0.000 -0.622 0.171) 0.645 2.727 ( 0.000 -0.584 0.123) 0.596 3.425 ( 0.000 -1.103 0.203) 1.121 3.429 ( 0.000 -0.861 -0.224) 0.890 3.452 ( 0.000 -1.560 0.091) 1.563 3.453 ( 0.000 -1.732 -0.023) 1.733 3.691 ( 0.000 -2.183 -0.007) 2.183 3.691 ( 0.000 -2.058 -0.035) 2.058 3.790 ( 0.000 -3.288 0.138) 3.291 3.792 ( 0.000 -3.437 -0.118) 3.439 4.078 ( 0.000 3.515 0.198) 3.521 4.083 ( 0.000 3.671 -0.258) 3.680 4.085 ( 0.000 4.056 0.331) 4.070 4.091 ( 0.000 4.050 -0.273) 4.059 4.252 ( 0.000 2.336 0.209) 2.345 4.258 ( 0.000 2.094 -0.429) 2.138 4.283 ( 0.000 -1.294 0.382) 1.350 4.289 ( 0.000 -1.039 -0.297) 1.081 4.318 ( 0.000 3.054 1.504) 3.405 4.344 ( 0.000 1.930 -1.276) 2.314 4.385 ( 0.000 -1.843 0.071) 1.845 4.387 ( 0.000 -1.828 -0.107) 1.832 4.637 ( 0.000 7.713 0.914) 7.767 4.653 ( 0.000 6.380 -0.774) 6.427 4.754 ( 0.000 4.975 1.803) 5.292 4.802 ( 0.000 3.007 -3.280) 4.450 4.845 ( 0.000 -0.742 0.119) 0.751 4.853 ( 0.000 0.094 -1.286) 1.289 5.003 ( 0.000 -2.855 0.938) 3.005 5.011 ( 0.000 -2.686 -0.092) 2.688 5.129 ( 0.000 -0.983 0.881) 1.320 5.149 ( 0.000 -1.127 -1.333) 1.746 5.247 ( 0.000 -2.398 1.266) 2.711 5.259 ( 0.000 -2.658 -0.024) 2.658 5.329 ( 0.000 -5.233 -0.056) 5.233 5.333 ( 0.000 -4.954 -0.522) 4.981 5.361 ( 0.000 -6.085 0.545) 6.110 5.368 ( 0.000 -5.804 -0.268) 5.811 5.665 ( 0.000 -0.323 0.034) 0.325 5.665 ( 0.000 -0.368 0.024) 0.369 5.915 ( 0.000 -2.604 0.052) 2.604 5.916 ( 0.000 -2.504 -0.047) 2.504 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 1.096 12.048 2.476) 12.349 0.538 ( 2.036 9.310 -3.118) 10.027 0.561 ( 0.567 9.248 3.043) 9.753 0.632 ( 0.313 5.617 -3.505) 6.628 0.730 ( -1.097 7.108 1.454) 7.338 0.760 ( -1.838 4.777 -1.592) 5.360 0.873 ( -1.096 5.282 0.400) 5.409 0.890 ( -1.422 4.590 -1.043) 4.917 0.934 ( -0.031 3.018 2.273) 3.779 0.961 ( -0.334 1.951 -0.505) 2.043 0.986 ( -1.993 3.961 1.061) 4.560 1.033 ( -0.892 4.580 -2.773) 5.428 1.106 ( 1.998 8.834 3.052) 9.557 1.123 ( -1.420 8.348 2.303) 8.776 1.149 ( -0.688 9.442 0.048) 9.467 1.205 ( 0.397 6.293 -3.587) 7.255 1.243 ( 0.495 7.626 0.387) 7.652 1.244 ( -1.444 7.619 0.334) 7.762 1.302 ( 0.176 7.754 -0.381) 7.766 1.309 ( 0.804 7.867 -1.083) 7.981 1.377 ( 1.867 2.697 1.312) 3.533 1.407 ( 1.875 1.733 -1.882) 3.172 1.446 ( -1.346 0.980 2.393) 2.915 1.489 ( -0.476 0.691 -2.479) 2.617 1.512 ( 1.469 2.411 1.385) 3.145 1.531 ( 0.803 3.622 -0.657) 3.768 1.580 ( 0.265 11.005 0.121) 11.009 1.587 ( 0.811 11.972 -0.519) 12.010 1.626 ( 0.190 12.331 0.694) 12.352 1.640 ( 0.632 11.166 -0.698) 11.205 1.651 ( -0.449 8.179 1.252) 8.287 1.664 ( 0.441 9.327 -0.063) 9.338 1.800 ( -1.758 -1.048 0.703) 2.164 1.813 ( -2.574 -1.493 -0.696) 3.056 1.859 ( -0.697 12.620 0.183) 12.641 1.864 ( -0.888 12.375 -0.164) 12.408 1.896 ( 0.986 -0.876 0.556) 1.432 1.911 ( 1.029 -0.658 -1.162) 1.686 1.952 ( 0.070 -0.817 0.977) 1.275 1.966 ( -0.851 -1.165 -0.605) 1.564 2.718 ( 0.145 -0.398 -0.049) 0.427 2.718 ( 0.239 -0.448 -0.058) 0.511 2.726 ( -0.013 -0.607 0.213) 0.644 2.728 ( 0.027 -0.707 -0.011) 0.708 3.429 ( 0.312 -1.066 0.186) 1.126 3.433 ( 0.313 -0.975 -0.198) 1.043 3.448 ( -0.333 -1.441 0.224) 1.496 3.451 ( -0.188 -1.809 -0.171) 1.826 3.696 ( 0.439 -2.207 -0.007) 2.250 3.697 ( 0.426 -2.114 -0.013) 2.157 3.787 ( -0.212 -3.328 0.073) 3.336 3.788 ( -0.286 -3.420 -0.072) 3.433 4.077 ( -0.024 3.373 0.151) 3.377 4.080 ( -0.082 3.490 -0.144) 3.494 4.097 ( 0.756 4.429 0.269) 4.502 4.102 ( 0.726 4.357 -0.275) 4.426 4.255 ( 0.177 2.559 0.151) 2.570 4.259 ( -0.244 2.146 -0.213) 2.171 4.265 ( -1.210 0.275 0.226) 1.261 4.270 ( -1.773 -0.221 -0.252) 1.804 4.315 ( 0.294 2.055 0.658) 2.178 4.326 ( -0.319 2.054 -0.488) 2.135 4.404 ( 1.045 -1.973 0.105) 2.235 4.407 ( 1.041 -2.068 -0.171) 2.322 4.640 ( 0.268 7.931 0.977) 7.995 4.662 ( 0.219 7.029 -1.551) 7.202 4.729 ( -0.949 5.048 2.473) 5.701 4.774 ( -1.720 3.426 -2.545) 4.601 4.854 ( 0.532 -1.200 0.472) 1.395 4.865 ( 0.466 -1.091 -0.856) 1.463 4.987 ( -0.839 -2.655 0.431) 2.817 4.992 ( -1.165 -2.676 -0.125) 2.921 5.156 ( 1.862 -1.641 1.130) 2.727 5.183 ( 1.790 -2.183 -1.966) 3.440 5.246 ( 0.155 -2.840 1.435) 3.185 5.262 ( 0.169 -2.897 -0.414) 2.931 5.328 ( -0.003 -4.912 0.071) 4.912 5.333 ( -0.016 -5.168 -0.508) 5.193 5.355 ( -0.438 -5.818 0.469) 5.854 5.361 ( -0.578 -5.653 -0.160) 5.685 5.663 ( -0.105 -0.197 0.025) 0.224 5.664 ( -0.101 -0.204 0.004) 0.228 5.918 ( 0.230 -2.777 0.044) 2.787 5.919 ( 0.205 -2.704 -0.022) 2.712 ======================= Grid point 77 (30/42) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -2.093 10.627 -0.688) 10.853 0.515 ( 2.093 10.627 -0.688) 10.853 0.644 ( -2.198 3.854 0.803) 4.509 0.644 ( 2.198 3.854 0.803) 4.509 0.691 ( -1.504 6.617 -0.723) 6.824 0.691 ( 1.504 6.617 -0.723) 6.824 0.896 ( -2.857 3.224 2.889) 5.186 0.896 ( 2.857 3.224 2.889) 5.186 0.935 ( -2.004 5.001 -0.840) 5.453 0.935 ( 2.004 5.001 -0.840) 5.453 0.965 ( -1.752 2.724 -3.093) 4.478 0.965 ( 1.752 2.724 -3.093) 4.478 1.131 ( -1.332 9.803 1.991) 10.092 1.131 ( 1.332 9.803 1.991) 10.092 1.173 ( -3.011 8.883 1.922) 9.574 1.173 ( 3.011 8.883 1.922) 9.574 1.237 ( -1.015 7.354 -2.011) 7.691 1.237 ( 1.015 7.354 -2.011) 7.691 1.307 ( -0.379 6.479 -0.645) 6.522 1.307 ( 0.379 6.479 -0.645) 6.522 1.416 ( -1.367 2.915 2.011) 3.796 1.416 ( 1.367 2.915 2.011) 3.796 1.459 ( -1.925 0.533 -2.750) 3.398 1.459 ( 1.925 0.533 -2.750) 3.398 1.555 ( -0.371 3.369 0.378) 3.410 1.555 ( 0.371 3.369 0.378) 3.410 1.588 ( -0.500 10.523 0.171) 10.536 1.588 ( 0.500 10.523 0.171) 10.536 1.630 ( -0.378 11.034 1.449) 11.135 1.630 ( 0.378 11.034 1.449) 11.135 1.653 ( -0.738 11.291 -0.963) 11.356 1.653 ( 0.738 11.291 -0.963) 11.356 1.782 ( -0.152 -0.667 0.003) 0.684 1.782 ( 0.152 -0.667 0.003) 0.684 1.851 ( -0.095 12.672 0.010) 12.672 1.851 ( 0.095 12.672 0.010) 12.672 1.915 ( -0.699 -1.399 -0.257) 1.584 1.915 ( 0.699 -1.399 -0.257) 1.584 1.952 ( -0.313 -1.371 0.085) 1.409 1.952 ( 0.313 -1.371 0.085) 1.409 2.721 ( -0.109 -0.134 0.092) 0.196 2.721 ( 0.109 -0.134 0.092) 0.196 2.727 ( -0.133 -0.915 -0.027) 0.925 2.727 ( 0.133 -0.915 -0.027) 0.925 3.437 ( -0.288 -0.834 0.098) 0.887 3.437 ( 0.288 -0.834 0.098) 0.887 3.445 ( -0.339 -1.812 -0.080) 1.845 3.445 ( 0.339 -1.812 -0.080) 1.845 3.703 ( -0.004 -2.197 -0.002) 2.197 3.703 ( 0.004 -2.197 -0.002) 2.197 3.784 ( -0.025 -3.384 -0.009) 3.385 3.784 ( 0.025 -3.384 -0.009) 3.385 4.078 ( -0.087 3.323 0.005) 3.324 4.078 ( 0.087 3.323 0.005) 3.324 4.110 ( -0.194 4.873 0.002) 4.877 4.110 ( 0.194 4.873 0.002) 4.877 4.242 ( -0.088 0.837 -0.015) 0.842 4.242 ( 0.088 0.837 -0.015) 0.842 4.260 ( -0.128 2.636 -0.012) 2.639 4.260 ( 0.128 2.636 -0.012) 2.639 4.323 ( -0.234 1.258 0.040) 1.280 4.323 ( 0.234 1.258 0.040) 1.280 4.418 ( -0.087 -2.063 -0.019) 2.065 4.418 ( 0.087 -2.063 -0.019) 2.065 4.650 ( -0.756 8.162 0.077) 8.197 4.650 ( 0.756 8.162 0.077) 8.197 4.740 ( -1.395 3.850 -0.055) 4.096 4.740 ( 1.395 3.850 -0.055) 4.096 4.864 ( -0.416 -1.680 -0.183) 1.740 4.864 ( 0.416 -1.680 -0.183) 1.740 4.978 ( -0.056 -2.687 0.042) 2.688 4.978 ( 0.056 -2.687 0.042) 2.688 5.190 ( -0.975 -2.125 0.289) 2.355 5.190 ( 0.975 -2.125 0.289) 2.355 5.259 ( -0.636 -3.448 -0.403) 3.530 5.259 ( 0.636 -3.448 -0.403) 3.530 5.331 ( -0.201 -5.006 -0.057) 5.010 5.331 ( 0.201 -5.006 -0.057) 5.010 5.349 ( -0.188 -5.464 0.133) 5.469 5.349 ( 0.188 -5.464 0.133) 5.469 5.662 ( -0.010 -0.072 0.004) 0.073 5.662 ( 0.010 -0.072 0.004) 0.073 5.921 ( -0.015 -2.913 0.018) 2.913 5.921 ( 0.015 -2.913 0.018) 2.913 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 0.000 12.012 0.272) 12.015 0.706 ( 0.000 10.146 -0.951) 10.190 0.804 ( 0.000 8.925 0.962) 8.977 0.831 ( 0.000 7.175 -2.031) 7.457 0.842 ( 0.000 8.791 2.172) 9.056 0.872 ( 0.000 9.689 -1.005) 9.741 0.969 ( 0.000 5.098 2.855) 5.843 1.005 ( 0.000 4.056 -0.241) 4.063 1.017 ( 0.000 2.656 -0.786) 2.770 1.036 ( 0.000 3.621 -3.714) 5.187 1.112 ( 0.000 3.210 2.519) 4.080 1.148 ( 0.000 2.543 -1.152) 2.792 1.198 ( 0.000 7.878 2.385) 8.231 1.240 ( 0.000 5.204 -2.062) 5.598 1.284 ( 0.000 3.474 1.390) 3.742 1.305 ( 0.000 3.911 -0.393) 3.931 1.341 ( 0.000 3.702 1.803) 4.118 1.384 ( 0.000 5.284 -2.406) 5.806 1.401 ( 0.000 3.444 1.311) 3.685 1.424 ( 0.000 3.155 -1.140) 3.355 1.433 ( 0.000 1.636 0.641) 1.757 1.447 ( 0.000 3.807 -0.686) 3.869 1.491 ( 0.000 -0.083 1.403) 1.406 1.494 ( 0.000 2.904 1.092) 3.103 1.528 ( 0.000 0.275 -0.845) 0.888 1.539 ( 0.000 5.065 -1.959) 5.430 1.739 ( 0.000 2.643 0.616) 2.714 1.750 ( 0.000 -0.117 -0.229) 0.257 1.761 ( 0.000 4.764 -0.190) 4.768 1.767 ( 0.000 2.299 -0.422) 2.338 1.796 ( 0.000 3.938 0.670) 3.994 1.796 ( 0.000 2.442 0.908) 2.605 1.855 ( 0.000 6.993 -0.751) 7.033 1.863 ( 0.000 4.557 -1.527) 4.806 1.925 ( 0.000 5.475 1.241) 5.614 1.933 ( 0.000 5.047 0.276) 5.054 1.993 ( 0.000 4.563 0.115) 4.564 1.999 ( 0.000 3.407 -0.455) 3.437 2.078 ( 0.000 7.638 0.426) 7.650 2.085 ( 0.000 7.795 -0.349) 7.803 2.736 ( 0.000 2.843 -0.007) 2.843 2.736 ( 0.000 3.045 -0.021) 3.045 2.740 ( 0.000 2.323 0.148) 2.327 2.741 ( 0.000 2.400 -0.026) 2.400 3.429 ( 0.000 1.805 0.246) 1.822 3.434 ( 0.000 1.404 -0.329) 1.443 3.444 ( 0.000 1.145 0.073) 1.147 3.444 ( 0.000 1.549 0.027) 1.549 3.665 ( 0.000 -0.129 0.106) 0.167 3.668 ( 0.000 -0.055 -0.136) 0.147 3.739 ( 0.000 -1.686 0.031) 1.686 3.740 ( 0.000 -1.537 -0.030) 1.537 4.124 ( 0.000 1.044 0.305) 1.088 4.130 ( 0.000 1.009 -0.349) 1.068 4.155 ( 0.000 2.787 0.188) 2.793 4.158 ( 0.000 2.569 -0.168) 2.575 4.267 ( 0.000 -0.220 0.424) 0.478 4.271 ( 0.000 -0.665 0.180) 0.689 4.274 ( 0.000 -0.179 -0.176) 0.251 4.275 ( 0.000 -0.410 -0.393) 0.568 4.346 ( 0.000 -0.170 0.150) 0.227 4.349 ( 0.000 -1.328 -0.150) 1.337 4.358 ( 0.000 -0.743 0.200) 0.770 4.361 ( 0.000 -0.476 -0.209) 0.520 4.763 ( 0.000 4.540 0.025) 4.540 4.763 ( 0.000 5.037 0.021) 5.037 4.819 ( 0.000 1.415 0.791) 1.621 4.825 ( 0.000 0.274 -0.061) 0.281 4.839 ( 0.000 0.182 0.687) 0.710 4.867 ( 0.000 0.495 -2.378) 2.429 4.948 ( 0.000 -2.620 0.998) 2.804 4.958 ( 0.000 -2.491 -0.283) 2.507 5.109 ( 0.000 -1.037 0.686) 1.243 5.124 ( 0.000 -1.461 -0.925) 1.729 5.181 ( 0.000 -5.129 0.660) 5.171 5.190 ( 0.000 -5.872 -0.390) 5.884 5.236 ( 0.000 -2.960 0.249) 2.971 5.240 ( 0.000 -3.116 -0.232) 3.124 5.271 ( 0.000 -3.007 0.218) 3.015 5.274 ( 0.000 -3.047 -0.190) 3.053 5.669 ( 0.000 0.749 0.062) 0.752 5.670 ( 0.000 0.868 -0.050) 0.870 5.863 ( 0.000 -2.615 0.180) 2.622 5.866 ( 0.000 -2.473 -0.178) 2.480 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -0.388 10.091 1.195) 10.169 0.716 ( 0.583 8.652 -1.960) 8.891 0.773 ( -0.844 8.676 1.083) 8.784 0.781 ( -1.527 11.941 0.712) 12.059 0.865 ( -1.478 6.721 -0.170) 6.884 0.892 ( -1.807 7.760 -2.236) 8.275 0.956 ( -1.671 4.024 2.122) 4.847 0.988 ( -0.366 5.068 -1.174) 5.215 0.994 ( 1.549 4.231 1.381) 4.713 1.014 ( -0.928 3.495 -1.193) 3.808 1.057 ( -3.438 3.769 0.916) 5.183 1.083 ( -2.636 2.277 -1.392) 3.752 1.254 ( 0.348 4.915 2.326) 5.449 1.270 ( 1.263 5.571 2.168) 6.110 1.300 ( 0.467 4.536 -1.150) 4.702 1.304 ( 0.791 3.302 -2.995) 4.528 1.352 ( 1.162 3.920 1.189) 4.258 1.364 ( -0.244 3.681 -0.008) 3.689 1.413 ( -0.313 2.815 -0.261) 2.844 1.425 ( -0.112 3.016 -1.281) 3.279 1.453 ( 1.041 5.262 0.847) 5.430 1.469 ( 1.318 4.508 -0.778) 4.761 1.477 ( 0.038 1.815 1.709) 2.493 1.507 ( -0.229 1.908 -1.622) 2.515 1.538 ( 2.144 2.531 0.955) 3.452 1.557 ( 1.849 2.273 -0.695) 3.011 1.716 ( -1.263 0.496 0.668) 1.513 1.727 ( -1.327 0.930 -0.471) 1.688 1.779 ( 1.335 3.404 0.991) 3.788 1.791 ( 0.847 4.122 -0.336) 4.222 1.820 ( 2.091 4.678 0.278) 5.132 1.834 ( 1.750 4.557 -0.874) 4.959 1.851 ( 0.354 6.954 0.290) 6.969 1.867 ( 0.480 5.963 -1.031) 6.070 1.912 ( -0.970 3.857 0.831) 4.063 1.921 ( -1.065 3.703 -0.044) 3.853 1.970 ( -1.882 4.184 0.392) 4.604 1.979 ( -1.690 3.614 -0.518) 4.023 2.073 ( -0.349 7.674 0.303) 7.688 2.079 ( -0.518 7.790 -0.274) 7.812 2.737 ( 0.060 2.767 0.013) 2.768 2.737 ( 0.045 2.657 0.000) 2.657 2.742 ( 0.149 2.487 0.096) 2.494 2.743 ( 0.100 2.546 -0.000) 2.548 3.429 ( 0.004 1.418 0.208) 1.433 3.433 ( -0.121 0.967 -0.189) 0.992 3.445 ( 0.093 1.862 0.040) 1.865 3.446 ( 0.089 1.597 -0.037) 1.600 3.670 ( 0.354 -0.213 0.068) 0.419 3.671 ( 0.293 -0.159 -0.094) 0.346 3.736 ( -0.232 -1.639 0.029) 1.655 3.737 ( -0.239 -1.538 -0.035) 1.556 4.124 ( 0.021 1.195 0.222) 1.216 4.128 ( -0.131 1.178 -0.238) 1.209 4.166 ( 0.876 2.477 0.146) 2.631 4.169 ( 0.818 2.271 -0.147) 2.418 4.256 ( -0.833 -0.235 0.270) 0.907 4.261 ( -1.047 -0.298 -0.260) 1.119 4.283 ( 0.795 0.039 0.091) 0.801 4.285 ( 0.709 0.369 -0.082) 0.804 4.343 ( -0.075 0.243 0.204) 0.326 4.347 ( -0.167 -0.227 -0.256) 0.381 4.361 ( 0.298 -1.861 0.236) 1.900 4.365 ( 0.179 -1.750 -0.195) 1.770 4.769 ( 0.540 5.051 0.297) 5.088 4.775 ( 0.828 4.397 -0.390) 4.491 4.805 ( -0.538 2.227 1.136) 2.558 4.824 ( -0.225 1.155 -0.916) 1.491 4.844 ( 0.190 0.304 0.571) 0.674 4.858 ( -0.738 0.314 -1.117) 1.375 4.933 ( -0.979 -2.627 0.522) 2.852 4.939 ( -1.354 -2.438 -0.196) 2.796 5.121 ( 0.881 -2.063 0.665) 2.339 5.136 ( 0.760 -2.771 -1.023) 3.050 5.173 ( -0.523 -5.014 0.830) 5.109 5.185 ( -0.508 -5.869 -0.482) 5.911 5.242 ( 0.486 -2.764 0.181) 2.812 5.245 ( 0.373 -2.953 -0.154) 2.980 5.270 ( -0.096 -2.802 0.111) 2.806 5.272 ( -0.211 -2.902 -0.115) 2.912 5.670 ( 0.041 0.815 0.041) 0.817 5.670 ( 0.011 0.903 -0.031) 0.903 5.864 ( 0.052 -2.706 0.128) 2.709 5.866 ( -0.034 -2.604 -0.125) 2.608 ======================= Grid point 82 (33/42) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -1.859 8.272 0.920) 8.529 0.700 ( 1.859 8.272 0.920) 8.529 0.776 ( -1.028 8.868 1.038) 8.988 0.776 ( 1.028 8.868 1.038) 8.988 0.830 ( -0.740 7.432 -3.214) 8.131 0.830 ( 0.740 7.432 -3.214) 8.131 0.974 ( -2.979 5.301 3.185) 6.864 0.974 ( 2.979 5.301 3.185) 6.864 1.013 ( -1.108 3.715 -0.310) 3.889 1.013 ( 1.108 3.715 -0.310) 3.889 1.028 ( -1.662 3.658 -1.601) 4.325 1.028 ( 1.662 3.658 -1.601) 4.325 1.268 ( -1.363 4.510 1.886) 5.075 1.268 ( 1.363 4.510 1.886) 5.075 1.304 ( -0.262 3.490 -1.889) 3.977 1.304 ( 0.262 3.490 -1.889) 3.977 1.379 ( -0.942 2.816 1.022) 3.140 1.379 ( 0.942 2.816 1.022) 3.140 1.399 ( -1.621 5.857 -1.353) 6.226 1.399 ( 1.621 5.857 -1.353) 6.226 1.473 ( -0.810 3.825 0.141) 3.913 1.473 ( 0.810 3.825 0.141) 3.913 1.498 ( -0.817 2.302 -0.362) 2.470 1.498 ( 0.817 2.302 -0.362) 2.470 1.584 ( -0.736 2.445 0.821) 2.682 1.584 ( 0.736 2.445 0.821) 2.682 1.702 ( -0.685 0.745 -0.216) 1.035 1.702 ( 0.685 0.745 -0.216) 1.035 1.802 ( -0.214 3.613 0.039) 3.620 1.802 ( 0.214 3.613 0.039) 3.620 1.841 ( -1.085 8.131 0.335) 8.210 1.841 ( 1.085 8.131 0.335) 8.210 1.873 ( -0.994 8.015 -0.394) 8.086 1.873 ( 0.994 8.015 -0.394) 8.086 1.907 ( -0.191 -1.376 -0.011) 1.389 1.907 ( 0.191 -1.376 -0.011) 1.389 1.942 ( -0.683 4.578 -0.006) 4.628 1.942 ( 0.683 4.578 -0.006) 4.628 2.070 ( -0.150 7.815 -0.018) 7.816 2.070 ( 0.150 7.815 -0.018) 7.816 2.737 ( -0.003 2.451 0.024) 2.451 2.737 ( 0.003 2.451 0.024) 2.451 2.744 ( -0.014 2.709 0.038) 2.709 2.744 ( 0.014 2.709 0.038) 2.709 3.430 ( -0.101 0.875 0.048) 0.882 3.430 ( 0.101 0.875 0.048) 0.882 3.447 ( -0.033 2.012 -0.036) 2.013 3.447 ( 0.033 2.012 -0.036) 2.013 3.675 ( -0.036 -0.286 -0.010) 0.288 3.675 ( 0.036 -0.286 -0.010) 0.288 3.733 ( -0.021 -1.558 -0.006) 1.558 3.733 ( 0.021 -1.558 -0.006) 1.558 4.125 ( -0.112 1.273 0.002) 1.278 4.125 ( 0.112 1.273 0.002) 1.278 4.181 ( -0.093 2.154 -0.005) 2.156 4.181 ( 0.093 2.154 -0.005) 2.156 4.243 ( -0.103 -0.009 -0.004) 0.104 4.243 ( 0.103 -0.009 -0.004) 0.104 4.294 ( -0.027 0.780 -0.002) 0.781 4.294 ( 0.027 0.780 -0.002) 0.781 4.344 ( -0.124 0.254 0.036) 0.285 4.344 ( 0.124 0.254 0.036) 0.285 4.366 ( -0.107 -2.692 -0.037) 2.694 4.366 ( 0.107 -2.692 -0.037) 2.694 4.779 ( -0.326 4.446 0.171) 4.462 4.779 ( 0.326 4.446 0.171) 4.462 4.814 ( -0.928 3.178 -0.148) 3.314 4.814 ( 0.928 3.178 -0.148) 3.314 4.846 ( -0.410 0.089 -0.062) 0.424 4.846 ( 0.410 0.089 -0.062) 0.424 4.921 ( -0.071 -2.943 0.029) 2.944 4.921 ( 0.071 -2.943 0.029) 2.944 5.139 ( -0.597 -3.346 0.087) 3.400 5.139 ( 0.597 -3.346 0.087) 3.400 5.172 ( -0.511 -5.366 -0.098) 5.391 5.172 ( 0.511 -5.366 -0.098) 5.391 5.251 ( -0.087 -2.734 0.026) 2.736 5.251 ( 0.087 -2.734 0.026) 2.736 5.268 ( -0.047 -2.652 -0.027) 2.653 5.268 ( 0.047 -2.652 -0.027) 2.653 5.670 ( -0.016 0.908 0.005) 0.908 5.670 ( 0.016 0.908 0.005) 0.908 5.865 ( -0.061 -2.765 0.002) 2.766 5.865 ( 0.061 -2.765 0.002) 2.766 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.000 8.996 1.133) 9.067 0.912 ( 0.000 4.959 1.574) 5.203 0.914 ( 0.000 10.192 -0.873) 10.230 0.949 ( 0.000 5.459 -2.584) 6.040 1.033 ( 0.000 6.219 -0.444) 6.235 1.037 ( 0.000 6.597 -0.064) 6.597 1.065 ( 0.000 2.253 -0.609) 2.334 1.069 ( 0.000 3.600 -0.121) 3.602 1.106 ( 0.000 9.504 2.650) 9.867 1.140 ( 0.000 6.877 -0.377) 6.887 1.156 ( 0.000 1.533 1.804) 2.368 1.189 ( 0.000 1.679 -2.049) 2.649 1.303 ( 0.000 1.457 0.823) 1.673 1.306 ( 0.000 0.639 0.417) 0.763 1.311 ( 0.000 -0.928 0.852) 1.260 1.322 ( 0.000 1.780 -0.543) 1.861 1.390 ( 0.000 1.697 -0.160) 1.704 1.413 ( 0.000 -1.220 -1.726) 2.114 1.450 ( 0.000 0.205 0.149) 0.254 1.452 ( 0.000 1.123 1.244) 1.676 1.475 ( 0.000 2.311 -0.779) 2.439 1.484 ( 0.000 2.985 -0.895) 3.116 1.530 ( 0.000 4.102 1.103) 4.248 1.552 ( 0.000 3.822 -1.062) 3.967 1.595 ( 0.000 3.117 1.488) 3.454 1.624 ( 0.000 2.692 -1.506) 3.084 1.712 ( 0.000 -2.230 0.925) 2.415 1.724 ( 0.000 -1.687 -0.358) 1.725 1.784 ( 0.000 -0.726 0.629) 0.961 1.790 ( 0.000 0.271 -0.040) 0.274 1.812 ( 0.000 -1.289 0.534) 1.395 1.826 ( 0.000 0.107 -0.999) 1.004 1.936 ( 0.000 1.467 -0.071) 1.469 1.952 ( 0.000 2.370 -1.768) 2.957 2.005 ( 0.000 1.574 1.450) 2.140 2.012 ( 0.000 1.941 0.742) 2.078 2.064 ( 0.000 1.948 -0.264) 1.966 2.065 ( 0.000 2.500 -0.313) 2.520 2.157 ( 0.000 0.806 0.591) 0.999 2.167 ( 0.000 0.955 -0.533) 1.093 2.817 ( 0.000 5.283 0.041) 5.283 2.819 ( 0.000 5.264 -0.193) 5.268 2.825 ( 0.000 5.902 0.387) 5.915 2.830 ( 0.000 6.095 -0.147) 6.097 3.488 ( 0.000 4.207 0.172) 4.211 3.492 ( 0.000 4.402 -0.278) 4.410 3.508 ( 0.000 5.249 0.541) 5.277 3.517 ( 0.000 5.340 -0.432) 5.357 3.690 ( 0.000 2.576 0.141) 2.579 3.693 ( 0.000 2.579 -0.178) 2.585 3.735 ( 0.000 1.220 0.151) 1.229 3.738 ( 0.000 1.295 -0.150) 1.303 4.127 ( 0.000 -0.316 0.182) 0.364 4.130 ( 0.000 -0.451 -0.227) 0.504 4.179 ( 0.000 -0.395 0.215) 0.450 4.182 ( 0.000 -0.014 -0.129) 0.130 4.254 ( 0.000 -0.595 0.192) 0.625 4.258 ( 0.000 -0.766 -0.311) 0.827 4.265 ( 0.000 -0.438 0.152) 0.464 4.267 ( 0.000 -0.795 -0.058) 0.797 4.324 ( 0.000 -1.541 0.147) 1.548 4.327 ( 0.000 -1.580 -0.244) 1.599 4.340 ( 0.000 -1.276 0.108) 1.281 4.341 ( 0.000 -1.450 -0.026) 1.450 4.812 ( 0.000 -0.297 0.073) 0.306 4.813 ( 0.000 0.560 -0.071) 0.564 4.829 ( 0.000 0.148 0.185) 0.237 4.832 ( 0.000 0.442 -0.201) 0.486 4.846 ( 0.000 1.135 0.806) 1.393 4.865 ( 0.000 -0.264 -1.245) 1.272 4.905 ( 0.000 -1.880 0.759) 2.028 4.914 ( 0.000 -2.249 -0.297) 2.269 5.068 ( 0.000 -5.477 0.002) 5.477 5.069 ( 0.000 -5.333 -0.060) 5.333 5.096 ( 0.000 -0.502 0.442) 0.669 5.103 ( 0.000 -0.700 -0.374) 0.794 5.209 ( 0.000 -0.559 -0.025) 0.559 5.209 ( 0.000 -0.431 -0.106) 0.444 5.236 ( 0.000 -0.912 0.488) 1.034 5.244 ( 0.000 -0.725 -0.372) 0.814 5.691 ( 0.000 1.435 0.205) 1.450 5.695 ( 0.000 1.590 -0.212) 1.604 5.817 ( 0.000 -2.108 0.324) 2.133 5.823 ( 0.000 -1.988 -0.318) 2.013 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -2.285 7.513 1.407) 7.978 0.884 ( -1.354 8.408 -1.313) 8.617 0.929 ( 0.553 7.209 1.732) 7.435 0.967 ( 0.644 5.367 -2.613) 6.004 0.996 ( -5.300 6.267 2.060) 8.462 1.018 ( -2.665 7.236 -0.211) 7.714 1.035 ( 0.782 3.923 1.095) 4.148 1.063 ( 0.907 2.959 -2.271) 3.839 1.093 ( -0.846 3.903 -0.021) 3.993 1.100 ( -3.546 4.114 -1.032) 5.528 1.146 ( -0.698 5.432 1.325) 5.635 1.154 ( -0.332 7.055 0.248) 7.067 1.295 ( -0.231 0.253 1.467) 1.507 1.323 ( 0.904 -1.025 -1.003) 1.695 1.333 ( 1.067 0.533 0.471) 1.282 1.344 ( -0.135 1.338 -1.443) 1.972 1.396 ( -0.142 0.220 1.693) 1.713 1.405 ( 0.429 0.866 0.829) 1.273 1.436 ( 0.223 -0.743 -1.410) 1.610 1.441 ( -0.090 1.245 -1.943) 2.309 1.514 ( 1.677 2.709 1.145) 3.386 1.528 ( 2.026 3.100 -0.324) 3.718 1.555 ( 1.612 3.953 0.500) 4.298 1.563 ( 0.052 4.344 -0.286) 4.353 1.606 ( 1.235 2.692 0.479) 3.000 1.624 ( 1.052 2.529 -0.860) 2.871 1.697 ( -0.724 -1.167 1.092) 1.755 1.715 ( -0.560 -1.071 -0.781) 1.439 1.807 ( 1.758 -0.364 0.626) 1.901 1.815 ( 1.351 -0.595 -0.080) 1.479 1.836 ( 1.622 -1.500 0.214) 2.220 1.846 ( 1.524 -0.484 -0.669) 1.733 1.938 ( 0.194 1.726 0.216) 1.750 1.953 ( 0.020 2.142 -1.379) 2.548 1.988 ( -1.337 1.792 1.195) 2.535 2.000 ( -1.064 1.835 0.074) 2.123 2.044 ( -1.439 2.539 0.234) 2.928 2.051 ( -1.121 2.750 -0.415) 2.999 2.154 ( -0.223 0.859 0.404) 0.976 2.161 ( -0.484 0.954 -0.402) 1.143 2.818 ( 0.113 5.341 0.092) 5.343 2.820 ( 0.080 5.323 -0.112) 5.324 2.825 ( -0.010 5.664 0.193) 5.667 2.828 ( -0.164 5.916 -0.065) 5.919 3.485 ( -0.125 4.365 0.256) 4.374 3.491 ( -0.228 4.739 -0.364) 4.758 3.511 ( 0.276 4.882 0.466) 4.912 3.518 ( 0.050 5.196 -0.352) 5.208 3.694 ( 0.244 2.510 0.092) 2.524 3.696 ( 0.164 2.512 -0.126) 2.520 3.733 ( -0.153 1.271 0.111) 1.285 3.735 ( -0.220 1.320 -0.114) 1.343 4.128 ( 0.098 -0.310 0.130) 0.350 4.130 ( -0.002 -0.408 -0.149) 0.435 4.183 ( 0.344 -0.652 0.157) 0.754 4.186 ( 0.281 -0.387 -0.120) 0.493 4.252 ( -0.434 -0.327 0.072) 0.548 4.254 ( -0.377 -0.517 -0.080) 0.645 4.275 ( 0.979 -0.705 0.181) 1.220 4.278 ( 1.001 -0.730 -0.192) 1.254 4.324 ( -0.013 -1.625 0.098) 1.628 4.326 ( -0.110 -1.662 -0.144) 1.672 4.336 ( -0.334 -1.338 0.136) 1.386 4.338 ( -0.298 -1.459 -0.092) 1.492 4.811 ( -0.019 0.009 0.174) 0.175 4.815 ( 0.021 0.203 -0.201) 0.286 4.835 ( 0.403 -0.234 0.117) 0.480 4.836 ( 0.139 -0.418 0.047) 0.443 4.850 ( 0.697 1.523 0.428) 1.729 4.862 ( -0.016 0.274 -0.901) 0.942 4.897 ( -0.745 -1.287 0.603) 1.605 4.904 ( -0.899 -1.560 -0.252) 1.818 5.068 ( 0.068 -4.658 0.026) 4.658 5.069 ( 0.084 -4.776 -0.106) 4.778 5.088 ( -0.621 -1.545 0.417) 1.717 5.094 ( -0.731 -1.653 -0.330) 1.837 5.215 ( 0.540 -0.479 0.051) 0.723 5.217 ( 0.530 -0.402 -0.074) 0.670 5.238 ( 0.067 -0.870 0.220) 0.900 5.242 ( -0.192 -0.729 -0.214) 0.784 5.692 ( 0.105 1.454 0.146) 1.465 5.695 ( 0.004 1.565 -0.147) 1.572 5.817 ( -0.009 -2.116 0.228) 2.128 5.821 ( -0.161 -2.030 -0.228) 2.049 ======================= Grid point 87 (36/42) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -1.625 7.273 0.564) 7.473 0.851 ( 1.625 7.273 0.564) 7.473 0.920 ( -0.848 5.712 0.422) 5.790 0.920 ( 0.848 5.712 0.422) 5.790 0.977 ( -0.256 7.429 -0.946) 7.493 0.977 ( 0.256 7.429 -0.946) 7.493 1.064 ( -1.039 2.478 0.085) 2.688 1.064 ( 1.039 2.478 0.085) 2.688 1.096 ( -2.132 4.745 0.941) 5.286 1.096 ( 2.132 4.745 0.941) 5.286 1.118 ( -1.734 6.430 -0.544) 6.681 1.118 ( 1.734 6.430 -0.544) 6.681 1.317 ( -1.647 1.349 0.240) 2.142 1.317 ( 1.647 1.349 0.240) 2.142 1.340 ( -0.446 0.895 -1.344) 1.675 1.340 ( 0.446 0.895 -1.344) 1.675 1.407 ( -0.749 -0.847 0.905) 1.449 1.407 ( 0.749 -0.847 0.905) 1.449 1.439 ( -0.410 0.518 -0.199) 0.690 1.439 ( 0.410 0.518 -0.199) 0.690 1.540 ( -0.787 3.055 -0.740) 3.240 1.540 ( 0.787 3.055 -0.740) 3.240 1.563 ( -0.453 4.153 -0.021) 4.178 1.563 ( 0.453 4.153 -0.021) 4.178 1.641 ( -1.035 1.912 1.336) 2.552 1.641 ( 1.035 1.912 1.336) 2.552 1.700 ( -0.933 -0.156 -0.528) 1.083 1.700 ( 0.933 -0.156 -0.528) 1.083 1.832 ( -0.139 -0.297 0.082) 0.338 1.832 ( 0.139 -0.297 0.082) 0.338 1.862 ( -0.460 -1.689 -0.290) 1.774 1.862 ( 0.460 -1.689 -0.290) 1.774 1.947 ( -0.605 1.862 0.614) 2.052 1.947 ( 0.605 1.862 0.614) 2.052 1.975 ( -0.721 1.968 -0.610) 2.183 1.975 ( 0.721 1.968 -0.610) 2.183 2.030 ( -0.429 3.268 0.121) 3.298 2.030 ( 0.429 3.268 0.121) 3.298 2.152 ( -0.198 0.932 -0.027) 0.953 2.152 ( 0.198 0.932 -0.027) 0.953 2.821 ( -0.080 5.711 0.038) 5.711 2.821 ( 0.080 5.711 0.038) 5.711 2.825 ( -0.031 5.265 0.026) 5.265 2.825 ( 0.031 5.265 0.026) 5.265 3.485 ( -0.165 4.664 0.014) 4.667 3.485 ( 0.165 4.664 0.014) 4.667 3.517 ( -0.198 4.916 -0.009) 4.920 3.517 ( 0.198 4.916 -0.009) 4.920 3.698 ( -0.050 2.440 -0.016) 2.440 3.698 ( 0.050 2.440 -0.016) 2.440 3.732 ( -0.057 1.340 -0.004) 1.341 3.732 ( 0.057 1.340 -0.004) 1.341 4.130 ( -0.065 -0.350 0.002) 0.356 4.130 ( 0.065 -0.350 0.002) 0.356 4.189 ( -0.080 -0.967 -0.004) 0.970 4.189 ( 0.080 -0.967 -0.004) 0.970 4.246 ( -0.065 0.047 -0.000) 0.080 4.246 ( 0.065 0.047 -0.000) 0.080 4.292 ( -0.145 -0.755 0.006) 0.769 4.292 ( 0.145 -0.755 0.006) 0.769 4.324 ( -0.064 -1.828 0.030) 1.829 4.324 ( 0.064 -1.828 0.030) 1.829 4.331 ( -0.133 -1.467 -0.037) 1.473 4.331 ( 0.133 -1.467 -0.037) 1.473 4.813 ( -0.140 0.258 0.038) 0.296 4.813 ( 0.140 0.258 0.038) 0.296 4.838 ( -0.122 -0.806 -0.079) 0.819 4.838 ( 0.122 -0.806 -0.079) 0.819 4.869 ( -0.176 1.016 0.042) 1.032 4.869 ( 0.176 1.016 0.042) 1.032 4.883 ( -0.365 -0.759 0.008) 0.842 4.883 ( 0.365 -0.759 0.008) 0.842 5.072 ( -0.185 -2.969 0.010) 2.975 5.072 ( 0.185 -2.969 0.010) 2.975 5.079 ( -0.364 -3.613 -0.004) 3.631 5.079 ( 0.364 -3.613 -0.004) 3.631 5.225 ( -0.052 -0.382 0.013) 0.386 5.225 ( 0.052 -0.382 0.013) 0.386 5.237 ( -0.058 -0.817 -0.026) 0.819 5.237 ( 0.058 -0.817 -0.026) 0.819 5.695 ( -0.070 1.509 0.002) 1.510 5.695 ( 0.070 1.509 0.002) 1.510 5.818 ( -0.110 -2.099 -0.003) 2.102 5.818 ( 0.110 -2.099 -0.003) 2.102 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 4.498 1.960) 4.907 1.040 ( 0.000 5.752 1.086) 5.853 1.042 ( 0.000 4.111 -2.263) 4.692 1.064 ( 0.000 4.994 -1.561) 5.232 1.084 ( 0.000 1.283 0.692) 1.457 1.092 ( 0.000 0.982 -0.320) 1.033 1.146 ( 0.000 0.918 0.256) 0.952 1.150 ( 0.000 3.430 -0.009) 3.430 1.192 ( 0.000 2.697 -0.416) 2.729 1.200 ( 0.000 -2.209 -0.887) 2.380 1.221 ( 0.000 1.441 2.702) 3.062 1.254 ( 0.000 2.016 -0.056) 2.017 1.286 ( 0.000 3.868 1.388) 4.109 1.307 ( 0.000 3.981 -1.567) 4.278 1.359 ( 0.000 2.182 -0.012) 2.182 1.364 ( 0.000 2.093 -0.038) 2.093 1.402 ( 0.000 0.477 0.031) 0.478 1.422 ( 0.000 2.201 -1.617) 2.731 1.438 ( 0.000 -1.236 0.889) 1.523 1.453 ( 0.000 -0.834 -0.822) 1.171 1.521 ( 0.000 1.606 0.847) 1.816 1.532 ( 0.000 1.643 -0.366) 1.683 1.585 ( 0.000 0.186 0.712) 0.736 1.595 ( 0.000 -1.546 -0.128) 1.551 1.649 ( 0.000 3.839 -0.330) 3.854 1.653 ( 0.000 1.233 -0.484) 1.325 1.688 ( 0.000 0.721 1.156) 1.363 1.704 ( 0.000 0.385 -0.602) 0.715 1.754 ( 0.000 -2.308 0.230) 2.320 1.760 ( 0.000 -3.061 -0.104) 3.063 1.799 ( 0.000 0.335 0.288) 0.442 1.813 ( 0.000 -0.863 -0.933) 1.271 1.915 ( 0.000 -3.200 1.548) 3.554 1.949 ( 0.000 -2.718 -2.270) 3.541 1.999 ( 0.000 -1.115 0.747) 1.342 2.005 ( 0.000 -1.551 0.248) 1.571 2.085 ( 0.000 0.787 0.327) 0.853 2.090 ( 0.000 0.502 -0.301) 0.585 2.136 ( 0.000 -2.079 0.635) 2.174 2.148 ( 0.000 -2.181 -0.598) 2.262 2.918 ( 0.000 4.420 -0.125) 4.422 2.919 ( 0.000 4.328 -0.187) 4.332 2.936 ( 0.000 4.766 0.512) 4.793 2.941 ( 0.000 4.630 -0.124) 4.632 3.577 ( 0.000 4.241 0.288) 4.250 3.582 ( 0.000 4.129 -0.180) 4.132 3.615 ( 0.000 4.931 0.293) 4.939 3.622 ( 0.000 4.667 -0.407) 4.684 3.749 ( 0.000 2.921 0.128) 2.924 3.752 ( 0.000 2.911 -0.168) 2.916 3.771 ( 0.000 1.827 0.186) 1.837 3.774 ( 0.000 1.837 -0.198) 1.847 4.126 ( 0.000 0.361 0.101) 0.375 4.128 ( 0.000 0.374 -0.168) 0.410 4.160 ( 0.000 -1.151 0.440) 1.232 4.167 ( 0.000 -1.139 -0.332) 1.186 4.244 ( 0.000 -0.987 0.173) 1.002 4.247 ( 0.000 -0.549 -0.154) 0.570 4.251 ( 0.000 -0.301 0.134) 0.330 4.254 ( 0.000 0.013 -0.141) 0.142 4.286 ( 0.000 -2.151 0.093) 2.153 4.288 ( 0.000 -2.221 -0.100) 2.224 4.309 ( 0.000 -1.872 0.034) 1.872 4.310 ( 0.000 -1.838 -0.056) 1.839 4.802 ( 0.000 -0.219 0.482) 0.530 4.812 ( 0.000 -0.082 -0.558) 0.564 4.824 ( 0.000 -0.685 0.336) 0.763 4.830 ( 0.000 -0.450 -0.363) 0.579 4.856 ( 0.000 -0.574 0.202) 0.608 4.861 ( 0.000 -0.070 -0.306) 0.314 4.877 ( 0.000 -1.308 0.248) 1.332 4.879 ( 0.000 -0.891 -0.046) 0.892 4.988 ( 0.000 -2.581 0.055) 2.582 4.989 ( 0.000 -2.669 -0.005) 2.669 5.094 ( 0.000 0.083 0.209) 0.225 5.098 ( 0.000 -0.100 -0.232) 0.253 5.207 ( 0.000 0.204 0.039) 0.208 5.209 ( 0.000 0.244 -0.221) 0.329 5.225 ( 0.000 -0.323 0.535) 0.625 5.233 ( 0.000 -0.496 -0.365) 0.616 5.721 ( 0.000 1.557 0.334) 1.592 5.727 ( 0.000 1.656 -0.360) 1.695 5.781 ( 0.000 -1.646 0.424) 1.700 5.789 ( 0.000 -1.604 -0.398) 1.653 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.25 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -1.694 5.007 1.426) 5.475 1.009 ( -2.682 4.126 -1.744) 5.221 1.037 ( -0.917 3.983 0.177) 4.091 1.046 ( -1.329 2.894 -0.932) 3.318 1.082 ( 0.854 2.574 1.824) 3.269 1.103 ( -1.756 3.830 1.903) 4.624 1.109 ( 0.834 1.934 -0.477) 2.159 1.138 ( -3.578 3.094 -0.313) 4.740 1.142 ( -1.067 1.474 -0.448) 1.874 1.175 ( -1.258 4.617 -2.841) 5.565 1.235 ( -1.696 0.706 2.019) 2.730 1.245 ( 0.917 -2.564 0.869) 2.858 1.312 ( 1.157 4.114 0.228) 4.279 1.320 ( 1.611 3.207 -0.229) 3.596 1.336 ( -0.063 1.605 0.677) 1.744 1.362 ( -0.460 0.683 -1.833) 2.009 1.401 ( -0.414 0.854 0.655) 1.153 1.407 ( -1.088 0.439 0.029) 1.174 1.439 ( 0.739 0.746 0.121) 1.058 1.459 ( 0.266 0.448 -1.924) 1.993 1.555 ( 1.558 1.076 0.761) 2.040 1.569 ( 1.889 0.735 -0.428) 2.072 1.602 ( 1.188 -0.883 0.805) 1.685 1.613 ( 1.139 -1.754 -0.154) 2.097 1.648 ( 0.261 3.964 0.543) 4.009 1.654 ( 0.120 2.020 0.179) 2.031 1.703 ( 0.885 2.772 -0.480) 2.949 1.704 ( 0.262 0.722 -0.533) 0.935 1.777 ( 1.502 -2.685 0.150) 3.080 1.780 ( 1.671 -3.015 -0.216) 3.454 1.809 ( 0.770 -1.153 1.047) 1.738 1.827 ( 0.914 -1.064 -0.950) 1.694 1.923 ( 0.772 -2.557 1.167) 2.915 1.949 ( 0.064 -2.439 -1.676) 2.960 1.984 ( -1.281 -1.323 0.674) 1.961 1.991 ( -1.151 -1.346 -0.114) 1.774 2.075 ( -0.659 1.072 0.358) 1.308 2.081 ( -0.746 0.728 -0.268) 1.077 2.133 ( -0.236 -2.145 0.435) 2.201 2.141 ( -0.536 -2.234 -0.426) 2.337 2.919 ( 0.171 4.418 -0.043) 4.422 2.920 ( 0.119 4.370 -0.161) 4.374 2.932 ( -0.274 4.614 0.411) 4.640 2.937 ( -0.373 4.546 -0.114) 4.562 3.579 ( 0.258 4.574 0.384) 4.598 3.587 ( 0.341 4.423 -0.523) 4.467 3.611 ( -0.268 4.668 0.567) 4.710 3.619 ( -0.237 4.472 -0.432) 4.499 3.751 ( 0.157 2.864 0.080) 2.869 3.753 ( 0.082 2.858 -0.120) 2.861 3.770 ( -0.060 1.908 0.129) 1.913 3.772 ( -0.151 1.910 -0.143) 1.921 4.126 ( 0.057 0.330 0.080) 0.345 4.128 ( -0.003 0.352 -0.108) 0.368 4.161 ( 0.068 -1.282 0.312) 1.321 4.166 ( -0.106 -1.271 -0.252) 1.300 4.241 ( -0.119 -0.699 0.106) 0.717 4.243 ( -0.212 -0.542 -0.112) 0.593 4.260 ( 0.720 -0.580 0.170) 0.940 4.264 ( 0.667 -0.584 -0.167) 0.902 4.286 ( -0.026 -2.107 0.072) 2.108 4.287 ( -0.063 -2.112 -0.059) 2.114 4.305 ( -0.399 -1.782 -0.005) 1.826 4.305 ( -0.347 -1.843 -0.019) 1.876 4.806 ( 0.342 -0.237 0.332) 0.533 4.812 ( 0.054 -0.135 -0.355) 0.384 4.821 ( -0.240 -0.671 0.281) 0.766 4.826 ( -0.330 -0.552 -0.346) 0.730 4.859 ( 0.286 -0.589 0.182) 0.679 4.863 ( 0.204 -0.261 -0.223) 0.399 4.874 ( -0.212 -1.222 0.169) 1.252 4.876 ( -0.291 -0.886 -0.042) 0.933 5.001 ( 1.179 -2.025 0.056) 2.344 5.002 ( 1.168 -2.068 -0.015) 2.375 5.074 ( -1.578 -0.200 0.187) 1.601 5.078 ( -1.656 -0.378 -0.201) 1.710 5.214 ( 0.534 0.192 0.060) 0.570 5.216 ( 0.463 0.194 -0.126) 0.518 5.227 ( 0.115 -0.330 0.291) 0.455 5.232 ( -0.113 -0.403 -0.238) 0.482 5.722 ( 0.119 1.550 0.239) 1.573 5.727 ( -0.046 1.624 -0.252) 1.644 5.781 ( 0.018 -1.618 0.297) 1.645 5.787 ( -0.177 -1.585 -0.287) 1.621 ======================= Grid point 92 (39/42) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -1.031 4.829 0.097) 4.939 0.970 ( 1.031 4.829 0.097) 4.939 1.009 ( -0.237 3.382 -0.810) 3.486 1.009 ( 0.237 3.382 -0.810) 3.486 1.090 ( -0.523 2.879 1.211) 3.167 1.090 ( 0.523 2.879 1.211) 3.167 1.106 ( -0.713 3.316 -0.366) 3.412 1.106 ( 0.713 3.316 -0.366) 3.412 1.162 ( -3.084 1.934 2.514) 4.424 1.162 ( 3.084 1.934 2.514) 4.424 1.219 ( -2.894 1.813 -2.349) 4.145 1.219 ( 2.894 1.813 -2.349) 4.145 1.337 ( -0.421 0.912 -0.072) 1.007 1.337 ( 0.421 0.912 -0.072) 1.007 1.354 ( -0.684 0.860 -0.172) 1.112 1.354 ( 0.684 0.860 -0.172) 1.112 1.391 ( -0.143 1.429 -0.053) 1.437 1.391 ( 0.143 1.429 -0.053) 1.437 1.456 ( -0.586 0.914 -0.025) 1.086 1.456 ( 0.586 0.914 -0.025) 1.086 1.579 ( -0.532 0.405 -0.634) 0.921 1.579 ( 0.532 0.405 -0.634) 0.921 1.622 ( -0.387 -0.553 0.292) 0.735 1.622 ( 0.387 -0.553 0.292) 0.735 1.655 ( -0.128 2.424 0.548) 2.489 1.655 ( 0.128 2.424 0.548) 2.489 1.713 ( -0.282 2.039 0.039) 2.059 1.713 ( 0.282 2.039 0.039) 2.059 1.801 ( -0.342 -2.742 -0.049) 2.764 1.801 ( 0.342 -2.742 -0.049) 2.764 1.829 ( -0.925 -2.060 -0.187) 2.266 1.829 ( 0.926 -2.060 -0.187) 2.267 1.944 ( -0.978 -1.123 0.388) 1.539 1.944 ( 0.978 -1.123 0.388) 1.539 1.968 ( -0.590 -1.900 -0.385) 2.027 1.968 ( 0.590 -1.900 -0.385) 2.027 2.068 ( -0.194 1.157 0.049) 1.174 2.068 ( 0.194 1.157 0.049) 1.174 2.131 ( -0.202 -2.248 -0.011) 2.257 2.131 ( 0.202 -2.248 -0.011) 2.257 2.924 ( -0.096 4.384 0.040) 4.385 2.924 ( 0.096 4.384 0.040) 4.385 2.928 ( -0.254 4.483 0.015) 4.490 2.928 ( 0.254 4.483 0.015) 4.490 3.587 ( -0.363 5.029 -0.003) 5.042 3.587 ( 0.363 5.029 -0.003) 5.042 3.612 ( -0.380 4.127 0.002) 4.144 3.612 ( 0.380 4.127 0.002) 4.144 3.753 ( -0.045 2.798 -0.020) 2.798 3.753 ( 0.045 2.798 -0.020) 2.798 3.770 ( -0.066 1.996 -0.008) 1.997 3.770 ( 0.066 1.996 -0.008) 1.997 4.128 ( -0.045 0.306 0.008) 0.310 4.128 ( 0.045 0.306 0.008) 0.310 4.163 ( -0.140 -1.414 0.004) 1.421 4.163 ( 0.140 -1.414 0.004) 1.421 4.240 ( -0.045 -0.507 -0.001) 0.509 4.240 ( 0.045 -0.507 -0.001) 0.509 4.273 ( -0.120 -1.227 -0.015) 1.233 4.273 ( 0.120 -1.227 -0.015) 1.233 4.286 ( -0.052 -1.872 0.040) 1.874 4.286 ( 0.052 -1.873 0.040) 1.874 4.298 ( -0.044 -1.678 -0.029) 1.679 4.298 ( 0.044 -1.678 -0.029) 1.679 4.813 ( -0.079 -0.084 -0.003) 0.115 4.813 ( 0.079 -0.084 -0.003) 0.115 4.818 ( -0.264 -0.738 -0.008) 0.783 4.818 ( 0.264 -0.738 -0.008) 0.783 4.867 ( -0.327 -0.742 0.027) 0.811 4.867 ( 0.327 -0.742 0.027) 0.811 4.869 ( -0.171 -0.837 -0.016) 0.855 4.869 ( 0.171 -0.837 -0.016) 0.855 5.035 ( -1.486 -0.960 0.056) 1.770 5.035 ( 1.486 -0.960 0.056) 1.770 5.037 ( -1.586 -1.069 -0.041) 1.913 5.037 ( 1.586 -1.069 -0.041) 1.913 5.223 ( -0.043 0.064 0.024) 0.081 5.223 ( 0.043 0.064 0.024) 0.081 5.228 ( -0.133 -0.247 -0.033) 0.283 5.228 ( 0.133 -0.247 -0.033) 0.283 5.725 ( -0.118 1.568 0.000) 1.572 5.725 ( 0.118 1.568 0.000) 1.572 5.783 ( -0.141 -1.578 -0.004) 1.584 5.783 ( 0.141 -1.578 -0.004) 1.584 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.000 -2.319 0.512) 2.375 1.081 ( 0.000 2.319 0.512) 2.375 1.094 ( 0.000 -0.253 1.114) 1.142 1.094 ( 0.000 0.253 1.114) 1.142 1.119 ( 0.000 -1.247 0.317) 1.287 1.119 ( 0.000 1.247 0.317) 1.287 1.136 ( 0.000 -0.238 -0.030) 0.240 1.136 ( 0.000 0.238 -0.030) 0.240 1.169 ( 0.000 -1.767 -2.962) 3.449 1.169 ( 0.000 1.767 -2.962) 3.449 1.300 ( 0.000 -0.151 -0.171) 0.228 1.300 ( 0.000 0.151 -0.171) 0.228 1.328 ( 0.000 -3.115 3.698) 4.835 1.328 ( 0.000 3.115 3.698) 4.835 1.389 ( 0.000 -1.039 -2.621) 2.819 1.389 ( 0.000 1.039 -2.621) 2.819 1.415 ( 0.000 -0.569 -0.171) 0.594 1.415 ( 0.000 0.569 -0.171) 0.594 1.456 ( 0.000 -1.571 0.271) 1.595 1.456 ( 0.000 1.571 0.271) 1.595 1.546 ( 0.000 -2.163 0.442) 2.208 1.546 ( 0.000 2.163 0.442) 2.208 1.552 ( 0.000 -1.258 -0.133) 1.265 1.552 ( 0.000 1.258 -0.133) 1.265 1.680 ( 0.000 -0.991 -0.715) 1.222 1.680 ( 0.000 0.991 -0.715) 1.222 1.714 ( 0.000 -0.744 -0.312) 0.807 1.714 ( 0.000 0.744 -0.312) 0.807 1.735 ( 0.000 -1.371 1.360) 1.931 1.735 ( 0.000 1.371 1.360) 1.931 1.802 ( 0.000 -0.041 -0.398) 0.400 1.802 ( 0.000 0.041 -0.398) 0.400 1.880 ( 0.000 -2.110 -0.471) 2.162 1.880 ( 0.000 2.110 -0.471) 2.162 1.988 ( 0.000 -0.141 0.332) 0.360 1.988 ( 0.000 0.141 0.332) 0.360 2.101 ( 0.000 -0.605 0.072) 0.609 2.101 ( 0.000 0.605 0.072) 0.609 2.108 ( 0.000 -1.195 -0.093) 1.199 2.108 ( 0.000 1.195 -0.093) 1.199 2.964 ( 0.000 -0.006 -0.160) 0.160 2.964 ( 0.000 0.006 -0.160) 0.160 2.987 ( 0.000 -0.191 0.195) 0.273 2.987 ( 0.000 0.191 0.195) 0.273 3.624 ( 0.000 -0.155 0.128) 0.201 3.624 ( 0.000 0.155 0.128) 0.201 3.669 ( 0.000 -0.193 -0.131) 0.233 3.669 ( 0.000 0.193 -0.131) 0.233 3.785 ( 0.000 -0.590 0.150) 0.609 3.785 ( 0.000 0.590 0.150) 0.609 3.789 ( 0.000 -0.634 -0.185) 0.660 3.789 ( 0.000 0.634 -0.185) 0.660 4.137 ( 0.000 -0.371 0.003) 0.371 4.137 ( 0.000 0.371 0.003) 0.371 4.148 ( 0.000 -0.569 0.022) 0.569 4.148 ( 0.000 0.569 0.022) 0.569 4.241 ( 0.000 -0.845 0.224) 0.875 4.241 ( 0.000 0.845 0.224) 0.875 4.246 ( 0.000 -0.806 -0.187) 0.827 4.246 ( 0.000 0.806 -0.187) 0.827 4.274 ( 0.000 -0.054 -0.069) 0.088 4.274 ( 0.000 0.054 -0.069) 0.088 4.276 ( 0.000 -0.174 0.025) 0.176 4.276 ( 0.000 0.174 0.025) 0.176 4.807 ( 0.000 -0.644 0.461) 0.792 4.807 ( 0.000 0.644 0.461) 0.792 4.818 ( 0.000 -0.563 -0.604) 0.826 4.818 ( 0.000 0.563 -0.604) 0.826 4.853 ( 0.000 -0.298 0.197) 0.357 4.853 ( 0.000 0.298 0.197) 0.357 4.867 ( 0.000 -0.208 -0.070) 0.219 4.867 ( 0.000 0.208 -0.070) 0.219 4.965 ( 0.000 -0.010 0.044) 0.045 4.965 ( 0.000 0.010 0.044) 0.045 5.096 ( 0.000 -0.115 -0.025) 0.118 5.096 ( 0.000 0.115 -0.025) 0.118 5.212 ( 0.000 -0.135 -0.004) 0.135 5.212 ( 0.000 0.135 -0.004) 0.135 5.224 ( 0.000 -0.315 0.005) 0.315 5.224 ( 0.000 0.315 0.005) 0.315 5.749 ( 0.000 -1.102 0.214) 1.122 5.749 ( 0.000 1.102 0.214) 1.122 5.760 ( 0.000 -1.134 -0.213) 1.153 5.760 ( 0.000 1.134 -0.213) 1.153 ======================= Grid point 97 (41/42) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -2.331 -0.966 -0.584) 2.590 1.046 ( -2.331 0.966 -0.584) 2.590 1.070 ( -1.378 -0.436 0.015) 1.445 1.070 ( -1.378 0.436 0.015) 1.445 1.123 ( 0.028 -1.223 0.566) 1.348 1.123 ( 0.028 1.223 0.566) 1.348 1.141 ( 0.235 -1.724 0.296) 1.765 1.141 ( 0.235 1.724 0.296) 1.765 1.192 ( 0.733 -2.970 0.350) 3.079 1.192 ( 0.733 2.970 0.350) 3.079 1.222 ( -3.237 -1.509 0.591) 3.620 1.222 ( -3.237 1.509 0.591) 3.620 1.346 ( -0.316 -1.502 -1.395) 2.074 1.346 ( -0.316 1.502 -1.395) 2.074 1.375 ( -0.174 -0.977 -0.222) 1.017 1.375 ( -0.174 0.977 -0.222) 1.017 1.431 ( 1.066 -0.746 -0.202) 1.317 1.431 ( 1.066 0.746 -0.202) 1.317 1.458 ( -0.282 -0.815 0.296) 0.912 1.458 ( -0.282 0.815 0.296) 0.912 1.563 ( 1.203 -0.813 0.472) 1.527 1.563 ( 1.203 0.813 0.472) 1.527 1.573 ( 1.189 -0.682 0.078) 1.373 1.573 ( 1.189 0.682 0.078) 1.373 1.703 ( 1.701 -1.778 -0.296) 2.479 1.703 ( 1.701 1.778 -0.296) 2.479 1.723 ( 0.693 -1.575 -0.283) 1.744 1.723 ( 0.693 1.575 -0.283) 1.744 1.751 ( 1.074 -2.329 1.104) 2.792 1.751 ( 1.074 2.329 1.104) 2.792 1.796 ( -0.668 -2.402 -0.876) 2.643 1.796 ( -0.668 2.402 -0.876) 2.643 1.895 ( 1.482 -1.162 -0.052) 1.884 1.895 ( 1.482 1.162 -0.052) 1.884 1.974 ( -1.285 -0.326 0.164) 1.336 1.974 ( -1.285 0.326 0.164) 1.336 2.095 ( -0.412 -0.499 -0.011) 0.647 2.095 ( -0.412 0.499 -0.011) 0.647 2.101 ( -0.548 -0.929 0.009) 1.078 2.101 ( -0.548 0.929 0.009) 1.078 2.965 ( 0.166 -0.038 -0.103) 0.199 2.965 ( 0.166 0.038 -0.103) 0.199 2.982 ( -0.419 -0.172 0.146) 0.476 2.982 ( -0.419 0.172 0.146) 0.476 3.632 ( 0.638 -0.291 0.088) 0.707 3.632 ( 0.638 0.291 0.088) 0.707 3.664 ( -0.505 -0.313 -0.091) 0.601 3.664 ( -0.505 0.313 -0.091) 0.601 3.786 ( 0.064 -0.510 0.098) 0.523 3.786 ( 0.064 0.510 0.098) 0.523 3.788 ( -0.018 -0.543 -0.132) 0.559 3.788 ( -0.018 0.543 -0.132) 0.559 4.138 ( 0.076 -0.393 0.010) 0.401 4.138 ( 0.076 0.393 0.010) 0.401 4.145 ( -0.193 -0.538 0.016) 0.572 4.145 ( -0.193 0.538 0.016) 0.572 4.242 ( 0.051 -1.000 0.151) 1.012 4.242 ( 0.051 1.000 0.151) 1.012 4.244 ( -0.076 -0.974 -0.140) 0.987 4.244 ( -0.076 0.974 -0.140) 0.987 4.274 ( 0.018 -0.056 -0.046) 0.075 4.274 ( 0.018 0.056 -0.046) 0.075 4.276 ( -0.039 -0.056 0.025) 0.073 4.276 ( -0.039 0.056 0.025) 0.073 4.808 ( 0.111 -0.426 0.341) 0.557 4.808 ( 0.111 0.426 0.341) 0.557 4.816 ( -0.177 -0.409 -0.418) 0.611 4.816 ( -0.177 0.409 -0.418) 0.611 4.855 ( 0.108 -0.222 0.134) 0.281 4.855 ( 0.108 0.222 0.134) 0.281 4.864 ( -0.236 -0.159 -0.064) 0.292 4.864 ( -0.236 0.159 -0.064) 0.292 4.983 ( 1.615 -0.010 0.032) 1.615 4.983 ( 1.615 0.010 0.032) 1.615 5.074 ( -1.824 -0.096 -0.014) 1.827 5.074 ( -1.824 0.096 -0.014) 1.827 5.218 ( 0.440 -0.123 -0.008) 0.457 5.218 ( 0.440 0.123 -0.008) 0.457 5.225 ( 0.056 -0.230 0.003) 0.237 5.225 ( 0.056 0.230 0.003) 0.237 5.751 ( 0.120 -1.082 0.153) 1.099 5.751 ( 0.120 1.082 0.153) 1.099 5.758 ( -0.157 -1.106 -0.154) 1.127 5.758 ( -0.157 1.106 -0.154) 1.127 ======================= Grid point 99 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -0.805 -1.169 -0.539) 1.518 1.031 ( -0.206 -1.102 -0.539) 1.244 1.031 ( 0.206 1.102 -0.539) 1.244 1.031 ( 0.805 1.169 -0.539) 1.518 1.131 ( -0.668 -1.673 1.081) 2.101 1.131 ( 0.581 -1.665 1.081) 2.068 1.131 ( -0.581 1.665 1.081) 2.068 1.131 ( 0.668 1.673 1.081) 2.101 1.196 ( -0.940 -2.268 -0.153) 2.459 1.196 ( 0.862 -2.260 -0.153) 2.423 1.196 ( -0.862 2.260 -0.153) 2.423 1.196 ( 0.940 2.268 -0.153) 2.459 1.358 ( -0.992 -0.592 -0.141) 1.164 1.358 ( -0.763 -0.500 -0.141) 0.923 1.358 ( 0.763 0.500 -0.141) 0.923 1.358 ( 0.992 0.592 -0.141) 1.164 1.449 ( -0.157 -2.561 -0.413) 2.599 1.449 ( 0.048 -2.560 -0.413) 2.594 1.449 ( -0.048 2.560 -0.413) 2.594 1.449 ( 0.157 2.561 -0.413) 2.599 1.583 ( -0.245 -1.329 0.112) 1.356 1.583 ( 0.187 -1.326 0.112) 1.344 1.583 ( -0.187 1.326 0.112) 1.344 1.583 ( 0.245 1.329 0.112) 1.356 1.730 ( -0.411 -4.122 0.186) 4.147 1.730 ( 0.396 -4.122 0.186) 4.145 1.730 ( -0.396 4.122 0.186) 4.145 1.730 ( 0.411 4.122 0.186) 4.147 1.773 ( -1.103 -3.429 -0.088) 3.603 1.773 ( 1.017 -3.423 -0.088) 3.572 1.773 ( -1.017 3.423 -0.088) 3.572 1.773 ( 1.103 3.429 -0.088) 3.603 1.937 ( -1.959 -0.643 -0.058) 2.063 1.937 ( -1.482 0.051 -0.058) 1.484 1.937 ( 1.482 -0.051 -0.058) 1.484 1.937 ( 1.959 0.643 -0.058) 2.063 2.091 ( -0.065 -1.568 0.018) 1.570 2.091 ( 0.047 -1.568 0.018) 1.569 2.091 ( -0.047 1.568 0.018) 1.569 2.091 ( 0.065 1.568 0.018) 1.570 2.972 ( -0.359 -0.153 0.025) 0.391 2.972 ( -0.252 -0.084 0.025) 0.267 2.972 ( 0.252 0.084 0.025) 0.267 2.972 ( 0.359 0.153 0.025) 0.391 3.648 ( -0.653 -0.700 -0.002) 0.957 3.648 ( -0.022 -0.619 -0.002) 0.619 3.648 ( 0.022 0.619 -0.002) 0.619 3.648 ( 0.653 0.700 -0.002) 0.957 3.788 ( -0.055 -0.445 -0.017) 0.448 3.788 ( 0.055 -0.445 -0.017) 0.448 3.788 ( -0.055 0.445 -0.017) 0.448 3.788 ( 0.055 0.445 -0.017) 0.448 4.141 ( -0.116 -0.916 0.013) 0.924 4.141 ( 0.083 -0.915 0.013) 0.919 4.141 ( -0.083 0.915 0.013) 0.919 4.141 ( 0.116 0.916 0.013) 0.924 4.243 ( -0.067 -1.119 -0.007) 1.121 4.243 ( 0.067 -1.119 -0.007) 1.121 4.243 ( -0.067 1.119 -0.007) 1.121 4.243 ( 0.067 1.119 -0.007) 1.121 4.275 ( -0.008 -0.492 0.001) 0.492 4.275 ( 0.003 -0.492 0.001) 0.492 4.275 ( -0.003 0.492 0.001) 0.492 4.275 ( 0.008 0.492 0.001) 0.492 4.812 ( -0.217 -0.038 -0.002) 0.220 4.812 ( -0.217 0.038 -0.002) 0.220 4.812 ( 0.217 -0.038 -0.002) 0.220 4.812 ( 0.217 0.038 -0.002) 0.220 4.859 ( -0.251 -0.037 0.003) 0.253 4.859 ( -0.244 0.023 0.003) 0.245 4.859 ( 0.244 -0.023 0.003) 0.245 4.859 ( 0.251 0.037 0.003) 0.253 5.027 ( -2.269 -0.031 0.006) 2.270 5.027 ( -2.269 0.030 0.006) 2.270 5.027 ( 2.269 -0.030 0.006) 2.270 5.027 ( 2.269 0.031 0.006) 2.270 5.225 ( -0.106 -0.108 -0.004) 0.151 5.225 ( 0.009 -0.094 -0.004) 0.094 5.225 ( -0.009 0.094 -0.004) 0.094 5.225 ( 0.106 0.108 -0.004) 0.151 5.754 ( -0.149 -1.457 -0.002) 1.464 5.754 ( 0.137 -1.457 -0.002) 1.463 5.754 ( -0.137 1.457 -0.002) 1.463 5.754 ( 0.149 1.457 -0.002) 1.464 =================== 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 3/12096 10.0 4.971 23.226 8.365 0.000 0.000 0.000 3/12096 20.0 2.061 16.148 2.926 0.000 0.000 0.000 3/12096 30.0 1.363 12.802 1.795 0.000 0.000 0.000 3/12096 40.0 1.025 10.304 1.305 0.000 0.000 0.000 3/12096 50.0 0.821 8.494 1.028 0.000 0.000 0.000 3/12096 60.0 0.684 7.180 0.849 0.000 0.000 0.000 3/12096 70.0 0.587 6.203 0.724 0.000 0.000 0.000 3/12096 80.0 0.514 5.454 0.631 0.000 0.000 0.000 3/12096 90.0 0.458 4.865 0.559 0.000 0.000 0.000 3/12096 100.0 0.412 4.390 0.503 0.000 0.000 0.000 3/12096 110.0 0.375 4.000 0.457 0.000 0.000 0.000 3/12096 120.0 0.344 3.673 0.418 0.000 0.000 0.000 3/12096 130.0 0.318 3.396 0.386 0.000 0.000 0.000 3/12096 140.0 0.296 3.158 0.358 0.000 0.000 0.000 3/12096 150.0 0.276 2.951 0.334 0.000 0.000 0.000 3/12096 160.0 0.259 2.769 0.313 0.000 0.000 0.000 3/12096 170.0 0.244 2.609 0.295 0.000 0.000 0.000 3/12096 180.0 0.230 2.466 0.278 0.000 0.000 0.000 3/12096 190.0 0.218 2.338 0.264 0.000 0.000 0.000 3/12096 200.0 0.208 2.223 0.250 0.000 0.000 0.000 3/12096 210.0 0.198 2.118 0.239 0.000 0.000 0.000 3/12096 220.0 0.189 2.023 0.228 0.000 0.000 0.000 3/12096 230.0 0.181 1.936 0.218 0.000 0.000 0.000 3/12096 240.0 0.173 1.857 0.209 0.000 0.000 0.000 3/12096 250.0 0.166 1.783 0.200 0.000 0.000 0.000 3/12096 260.0 0.160 1.715 0.193 0.000 0.000 0.000 3/12096 270.0 0.154 1.653 0.186 0.000 0.000 0.000 3/12096 280.0 0.149 1.594 0.179 0.000 0.000 0.000 3/12096 290.0 0.144 1.540 0.173 0.000 0.000 0.000 3/12096 300.0 0.139 1.489 0.167 0.000 0.000 0.000 3/12096 310.0 0.134 1.441 0.162 0.000 0.000 0.000 3/12096 320.0 0.130 1.397 0.157 0.000 0.000 0.000 3/12096 330.0 0.126 1.355 0.152 0.000 0.000 0.000 3/12096 340.0 0.123 1.315 0.147 0.000 0.000 0.000 3/12096 350.0 0.119 1.278 0.143 0.000 0.000 0.000 3/12096 360.0 0.116 1.243 0.139 0.000 0.000 0.000 3/12096 370.0 0.113 1.210 0.135 0.000 0.000 0.000 3/12096 380.0 0.110 1.178 0.132 0.000 0.000 0.000 3/12096 390.0 0.107 1.148 0.128 0.000 0.000 0.000 3/12096 400.0 0.104 1.120 0.125 0.000 0.000 0.000 3/12096 410.0 0.102 1.092 0.122 0.000 0.000 0.000 3/12096 420.0 0.099 1.067 0.119 0.000 0.000 0.000 3/12096 430.0 0.097 1.042 0.117 0.000 0.000 0.000 3/12096 440.0 0.095 1.018 0.114 0.000 0.000 0.000 3/12096 450.0 0.093 0.996 0.111 0.000 0.000 0.000 3/12096 460.0 0.091 0.974 0.109 0.000 0.000 0.000 3/12096 470.0 0.089 0.954 0.107 0.000 0.000 0.000 3/12096 480.0 0.087 0.934 0.104 0.000 0.000 0.000 3/12096 490.0 0.085 0.915 0.102 0.000 0.000 0.000 3/12096 500.0 0.084 0.897 0.100 0.000 0.000 0.000 3/12096 510.0 0.082 0.880 0.098 0.000 0.000 0.000 3/12096 520.0 0.080 0.863 0.096 0.000 0.000 0.000 3/12096 530.0 0.079 0.847 0.095 0.000 0.000 0.000 3/12096 540.0 0.077 0.831 0.093 0.000 0.000 0.000 3/12096 550.0 0.076 0.816 0.091 0.000 0.000 0.000 3/12096 560.0 0.075 0.801 0.090 0.000 0.000 0.000 3/12096 570.0 0.073 0.787 0.088 0.000 0.000 0.000 3/12096 580.0 0.072 0.774 0.086 0.000 0.000 0.000 3/12096 590.0 0.071 0.761 0.085 0.000 0.000 0.000 3/12096 600.0 0.070 0.748 0.084 0.000 0.000 0.000 3/12096 610.0 0.069 0.736 0.082 0.000 0.000 0.000 3/12096 620.0 0.067 0.724 0.081 0.000 0.000 0.000 3/12096 630.0 0.066 0.713 0.080 0.000 0.000 0.000 3/12096 640.0 0.065 0.702 0.078 0.000 0.000 0.000 3/12096 650.0 0.064 0.691 0.077 0.000 0.000 0.000 3/12096 660.0 0.063 0.681 0.076 0.000 0.000 0.000 3/12096 670.0 0.062 0.671 0.075 0.000 0.000 0.000 3/12096 680.0 0.061 0.661 0.074 0.000 0.000 0.000 3/12096 690.0 0.061 0.651 0.073 0.000 0.000 0.000 3/12096 700.0 0.060 0.642 0.072 0.000 0.000 0.000 3/12096 710.0 0.059 0.633 0.071 0.000 0.000 0.000 3/12096 720.0 0.058 0.624 0.070 0.000 0.000 0.000 3/12096 730.0 0.057 0.616 0.069 0.000 0.000 0.000 3/12096 740.0 0.057 0.607 0.068 0.000 0.000 0.000 3/12096 750.0 0.056 0.599 0.067 0.000 0.000 0.000 3/12096 760.0 0.055 0.591 0.066 0.000 0.000 0.000 3/12096 770.0 0.054 0.584 0.065 0.000 0.000 0.000 3/12096 780.0 0.054 0.576 0.064 0.000 0.000 0.000 3/12096 790.0 0.053 0.569 0.063 0.000 0.000 0.000 3/12096 800.0 0.052 0.562 0.063 0.000 0.000 0.000 3/12096 810.0 0.052 0.555 0.062 0.000 0.000 0.000 3/12096 820.0 0.051 0.548 0.061 0.000 0.000 0.000 3/12096 830.0 0.050 0.542 0.060 0.000 0.000 0.000 3/12096 840.0 0.050 0.535 0.060 0.000 0.000 0.000 3/12096 850.0 0.049 0.529 0.059 0.000 0.000 0.000 3/12096 860.0 0.049 0.523 0.058 0.000 0.000 0.000 3/12096 870.0 0.048 0.517 0.058 0.000 0.000 0.000 3/12096 880.0 0.048 0.511 0.057 0.000 0.000 0.000 3/12096 890.0 0.047 0.505 0.056 0.000 0.000 0.000 3/12096 900.0 0.046 0.500 0.056 0.000 0.000 0.000 3/12096 910.0 0.046 0.494 0.055 0.000 0.000 0.000 3/12096 920.0 0.045 0.489 0.055 0.000 0.000 0.000 3/12096 930.0 0.045 0.484 0.054 0.000 0.000 0.000 3/12096 940.0 0.045 0.479 0.053 0.000 0.000 0.000 3/12096 950.0 0.044 0.474 0.053 0.000 0.000 0.000 3/12096 960.0 0.044 0.469 0.052 0.000 0.000 0.000 3/12096 970.0 0.043 0.464 0.052 0.000 0.000 0.000 3/12096 980.0 0.043 0.459 0.051 0.000 0.000 0.000 3/12096 990.0 0.042 0.455 0.051 0.000 0.000 0.000 3/12096 1000.0 0.042 0.450 0.050 0.000 0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m4123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:22:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|