----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:25:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.228772250000000 4.228772250000000 4.287110255000000 b 4.228772250000000 -4.228772250000000 4.287110255000000 c 4.228772250000000 4.228772250000000 -4.287110255000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 *2 Pr 0.23823084215483 0.61889300786727 0.12072993879165 140.908 3 Pr 0.38110699213273 0.50183693092438 0.61933783428756 140.908 4 Pr 0.49816306907562 0.11750090336318 0.87927006120835 140.908 5 Pr 0.88249909663682 0.76176915784517 0.38066216571244 140.908 *6 Pr 0.75000000000000 0.25000000000000 0.50000000000000 140.908 *7 S 0.27765289295130 0.02767932143468 0.39159197167588 32.065 8 S 0.63608734975880 0.88606092127542 0.60840802832412 32.065 *9 S 0.49193111373330 0.39194824498317 0.25882683377389 32.065 10 S 0.76689572004060 0.50806888626670 0.90001713124988 32.065 11 S 0.60805175501683 0.86687858879072 0.09998286875012 32.065 12 S 0.11393907872458 0.72234710704870 0.75002642848338 32.065 13 S 0.97232067856532 0.36391265024120 0.24997357151662 32.065 14 S 0.13312141120928 0.23310427995940 0.74117316622611 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.457544500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.457544500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.574220510000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 1 *3 Pr 0.25069605225205 0.87003388653961 0.36819695561522 140.908 > 2 4 Pr 0.37003388653961 0.24930394774795 0.13180304438477 140.908 > 3 5 Pr 0.24930394774795 0.62996611346039 0.86819695561523 140.908 > 4 6 Pr 0.12996611346039 0.25069605225205 0.63180304438477 140.908 > 5 *7 Pr 0.50000000000000 0.00000000000000 0.75000000000000 140.908 > 6 8 Pr 0.75069605225205 0.37003388653961 0.86819695561523 140.908 > 2 9 Pr 0.87003388653961 0.74930394774795 0.63180304438477 140.908 > 3 10 Pr 0.74930394774795 0.12996611346039 0.36819695561522 140.908 > 4 11 Pr 0.62996611346039 0.75069605225205 0.13180304438477 140.908 > 5 12 Pr 0.00000000000000 0.50000000000000 0.25000000000000 140.908 > 6 *13 S 0.07080920007963 0.32078277159625 0.95687012135505 32.065 > 7 14 S 0.42919079992037 0.17921722840375 0.45687012135505 32.065 > 8 *15 S 0.07942198251188 0.17940485126201 0.31252626247129 32.065 > 9 16 S 0.32059514873799 0.57942198251188 0.18747373752871 32.065 > 10 17 S 0.17940485126201 0.92057801748812 0.68747373752871 32.065 > 11 18 S 0.67921722840375 0.07080920007963 0.04312987864495 32.065 > 12 19 S 0.82078277159625 0.42919079992037 0.54312987864495 32.065 > 13 20 S 0.42057801748812 0.32059514873799 0.81252626247129 32.065 > 14 21 S 0.57080920007963 0.82078277159625 0.45687012135505 32.065 > 7 22 S 0.92919079992037 0.67921722840375 0.95687012135505 32.065 > 8 23 S 0.57942198251188 0.67940485126201 0.81252626247129 32.065 > 9 24 S 0.82059514873799 0.07942198251188 0.68747373752871 32.065 > 10 25 S 0.67940485126201 0.42057801748812 0.18747373752871 32.065 > 11 26 S 0.17921722840375 0.57080920007963 0.54312987864495 32.065 > 12 27 S 0.32078277159625 0.92919079992037 0.04312987864495 32.065 > 13 28 S 0.92057801748812 0.82059514873799 0.31252626247129 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.915089000000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.915089000000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.574220510000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 *9 Pr 0.12534802612602 0.43501694326980 0.36819695561522 140.908 > 2 10 Pr 0.62534802612602 0.43501694326980 0.36819695561522 140.908 > 2 11 Pr 0.12534802612602 0.93501694326980 0.36819695561522 140.908 > 2 12 Pr 0.62534802612602 0.93501694326980 0.36819695561522 140.908 > 2 13 Pr 0.18501694326980 0.12465197387398 0.13180304438477 140.908 > 3 14 Pr 0.68501694326980 0.12465197387398 0.13180304438477 140.908 > 3 15 Pr 0.18501694326980 0.62465197387398 0.13180304438477 140.908 > 3 16 Pr 0.68501694326980 0.62465197387398 0.13180304438477 140.908 > 3 17 Pr 0.12465197387398 0.31498305673020 0.86819695561523 140.908 > 4 18 Pr 0.62465197387398 0.31498305673020 0.86819695561523 140.908 > 4 19 Pr 0.12465197387398 0.81498305673020 0.86819695561523 140.908 > 4 20 Pr 0.62465197387398 0.81498305673020 0.86819695561523 140.908 > 4 21 Pr 0.06498305673020 0.12534802612602 0.63180304438477 140.908 > 5 22 Pr 0.56498305673020 0.12534802612602 0.63180304438477 140.908 > 5 23 Pr 0.06498305673020 0.62534802612602 0.63180304438477 140.908 > 5 24 Pr 0.56498305673020 0.62534802612602 0.63180304438477 140.908 > 5 *25 Pr 0.25000000000000 0.00000000000000 0.75000000000000 140.908 > 6 26 Pr 0.75000000000000 0.00000000000000 0.75000000000000 140.908 > 6 27 Pr 0.25000000000000 0.50000000000000 0.75000000000000 140.908 > 6 28 Pr 0.75000000000000 0.50000000000000 0.75000000000000 140.908 > 6 29 Pr 0.37534802612602 0.18501694326980 0.86819695561523 140.908 > 2 30 Pr 0.87534802612602 0.18501694326980 0.86819695561523 140.908 > 2 31 Pr 0.37534802612602 0.68501694326980 0.86819695561523 140.908 > 2 32 Pr 0.87534802612602 0.68501694326980 0.86819695561523 140.908 > 2 33 Pr 0.43501694326980 0.37465197387398 0.63180304438477 140.908 > 3 34 Pr 0.93501694326980 0.37465197387398 0.63180304438477 140.908 > 3 35 Pr 0.43501694326980 0.87465197387398 0.63180304438477 140.908 > 3 36 Pr 0.93501694326980 0.87465197387398 0.63180304438477 140.908 > 3 37 Pr 0.37465197387398 0.06498305673020 0.36819695561522 140.908 > 4 38 Pr 0.87465197387398 0.06498305673020 0.36819695561522 140.908 > 4 39 Pr 0.37465197387398 0.56498305673020 0.36819695561522 140.908 > 4 40 Pr 0.87465197387398 0.56498305673020 0.36819695561522 140.908 > 4 41 Pr 0.31498305673020 0.37534802612602 0.13180304438477 140.908 > 5 42 Pr 0.81498305673020 0.37534802612602 0.13180304438477 140.908 > 5 43 Pr 0.31498305673020 0.87534802612602 0.13180304438477 140.908 > 5 44 Pr 0.81498305673020 0.87534802612602 0.13180304438477 140.908 > 5 45 Pr 0.00000000000000 0.25000000000000 0.25000000000000 140.908 > 6 46 Pr 0.50000000000000 0.25000000000000 0.25000000000000 140.908 > 6 47 Pr 0.00000000000000 0.75000000000000 0.25000000000000 140.908 > 6 48 Pr 0.50000000000000 0.75000000000000 0.25000000000000 140.908 > 6 *49 S 0.03540460003982 0.16039138579813 0.95687012135505 32.065 > 7 50 S 0.53540460003982 0.16039138579813 0.95687012135505 32.065 > 7 51 S 0.03540460003982 0.66039138579813 0.95687012135505 32.065 > 7 52 S 0.53540460003982 0.66039138579813 0.95687012135505 32.065 > 7 53 S 0.21459539996018 0.08960861420187 0.45687012135505 32.065 > 8 54 S 0.71459539996018 0.08960861420187 0.45687012135505 32.065 > 8 55 S 0.21459539996018 0.58960861420187 0.45687012135505 32.065 > 8 56 S 0.71459539996018 0.58960861420187 0.45687012135505 32.065 > 8 *57 S 0.03971099125594 0.08970242563100 0.31252626247129 32.065 > 9 58 S 0.53971099125594 0.08970242563100 0.31252626247129 32.065 > 9 59 S 0.03971099125594 0.58970242563100 0.31252626247129 32.065 > 9 60 S 0.53971099125594 0.58970242563100 0.31252626247129 32.065 > 9 61 S 0.16029757436900 0.28971099125594 0.18747373752871 32.065 > 10 62 S 0.66029757436900 0.28971099125594 0.18747373752871 32.065 > 10 63 S 0.16029757436900 0.78971099125594 0.18747373752871 32.065 > 10 64 S 0.66029757436900 0.78971099125594 0.18747373752871 32.065 > 10 65 S 0.08970242563100 0.46028900874406 0.68747373752871 32.065 > 11 66 S 0.58970242563100 0.46028900874406 0.68747373752871 32.065 > 11 67 S 0.08970242563100 0.96028900874406 0.68747373752871 32.065 > 11 68 S 0.58970242563100 0.96028900874406 0.68747373752871 32.065 > 11 69 S 0.33960861420187 0.03540460003982 0.04312987864495 32.065 > 12 70 S 0.83960861420187 0.03540460003982 0.04312987864495 32.065 > 12 71 S 0.33960861420187 0.53540460003982 0.04312987864495 32.065 > 12 72 S 0.83960861420187 0.53540460003982 0.04312987864495 32.065 > 12 73 S 0.41039138579813 0.21459539996018 0.54312987864495 32.065 > 13 74 S 0.91039138579813 0.21459539996018 0.54312987864495 32.065 > 13 75 S 0.41039138579813 0.71459539996018 0.54312987864495 32.065 > 13 76 S 0.91039138579813 0.71459539996018 0.54312987864495 32.065 > 13 77 S 0.21028900874406 0.16029757436900 0.81252626247129 32.065 > 14 78 S 0.71028900874406 0.16029757436900 0.81252626247129 32.065 > 14 79 S 0.21028900874406 0.66029757436900 0.81252626247129 32.065 > 14 80 S 0.71028900874406 0.66029757436900 0.81252626247129 32.065 > 14 81 S 0.28540460003982 0.41039138579813 0.45687012135505 32.065 > 7 82 S 0.78540460003982 0.41039138579813 0.45687012135505 32.065 > 7 83 S 0.28540460003982 0.91039138579813 0.45687012135505 32.065 > 7 84 S 0.78540460003982 0.91039138579813 0.45687012135505 32.065 > 7 85 S 0.46459539996018 0.33960861420187 0.95687012135505 32.065 > 8 86 S 0.96459539996018 0.33960861420187 0.95687012135505 32.065 > 8 87 S 0.46459539996018 0.83960861420187 0.95687012135505 32.065 > 8 88 S 0.96459539996018 0.83960861420187 0.95687012135505 32.065 > 8 89 S 0.28971099125594 0.33970242563100 0.81252626247129 32.065 > 9 90 S 0.78971099125594 0.33970242563100 0.81252626247129 32.065 > 9 91 S 0.28971099125594 0.83970242563100 0.81252626247129 32.065 > 9 92 S 0.78971099125594 0.83970242563100 0.81252626247129 32.065 > 9 93 S 0.41029757436900 0.03971099125594 0.68747373752871 32.065 > 10 94 S 0.91029757436900 0.03971099125594 0.68747373752871 32.065 > 10 95 S 0.41029757436900 0.53971099125594 0.68747373752871 32.065 > 10 96 S 0.91029757436900 0.53971099125594 0.68747373752871 32.065 > 10 97 S 0.33970242563100 0.21028900874406 0.18747373752871 32.065 > 11 98 S 0.83970242563100 0.21028900874406 0.18747373752871 32.065 > 11 99 S 0.33970242563100 0.71028900874406 0.18747373752871 32.065 > 11 100 S 0.83970242563100 0.71028900874406 0.18747373752871 32.065 > 11 101 S 0.08960861420187 0.28540460003982 0.54312987864495 32.065 > 12 102 S 0.58960861420187 0.28540460003982 0.54312987864495 32.065 > 12 103 S 0.08960861420187 0.78540460003982 0.54312987864495 32.065 > 12 104 S 0.58960861420187 0.78540460003982 0.54312987864495 32.065 > 12 105 S 0.16039138579813 0.46459539996018 0.04312987864495 32.065 > 13 106 S 0.66039138579813 0.46459539996018 0.04312987864495 32.065 > 13 107 S 0.16039138579813 0.96459539996018 0.04312987864495 32.065 > 13 108 S 0.66039138579813 0.96459539996018 0.04312987864495 32.065 > 13 109 S 0.46028900874406 0.41029757436900 0.31252626247129 32.065 > 14 110 S 0.96028900874406 0.41029757436900 0.31252626247129 32.065 > 14 111 S 0.46028900874406 0.91029757436900 0.31252626247129 32.065 > 14 112 S 0.96028900874406 0.91029757436900 0.31252626247129 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4601059 0.0000303 0.0000000 -0.0000303 9.4601059 0.0000000 0.0000000 0.0000000 9.2528949 -------------------------- Born effective charges -------------------------- 1 Ag 1.5656901 -0.1156310 0.0000000 0.1156310 1.5656901 -0.0000000 -0.0000000 0.0000000 1.3354593 2 Pr 4.1692446 0.0596962 -0.0048893 0.1010753 4.0319634 0.0380841 -0.0322842 0.0014985 4.0564385 3 Pr 4.0319634 -0.1010753 -0.0380841 -0.0596962 4.1692446 -0.0048893 -0.0014985 -0.0322842 4.0564385 4 Pr 4.1692446 0.0596962 0.0048893 0.1010753 4.0319634 -0.0380841 0.0322842 -0.0014985 4.0564385 5 Pr 4.0319634 -0.1010753 0.0380841 -0.0596962 4.1692446 0.0048893 0.0014985 0.0322842 4.0564385 6 Pr 3.9031167 -0.0742766 0.0000000 0.0742766 3.9031167 -0.0000000 -0.0000000 0.0000000 4.1894998 7 S -3.0049201 0.0089115 -0.2645132 -0.1084461 -2.1580940 -0.3028196 -0.2798263 -0.2853837 -2.9415639 8 S -3.0049201 0.0089115 0.2645132 -0.1084461 -2.1580940 0.3028196 0.2798263 0.2853837 -2.9415639 9 S -2.9383419 0.2878464 0.2433464 0.2688711 -2.8342554 0.0960138 0.4226958 0.0825096 -2.4961144 10 S -2.8342554 -0.2688711 0.0960138 -0.2878464 -2.9383419 -0.2433464 0.0825096 -0.4226958 -2.4961144 11 S -2.8342554 -0.2688711 -0.0960138 -0.2878464 -2.9383419 0.2433464 -0.0825096 0.4226958 -2.4961144 12 S -2.1580940 0.1084461 -0.3028196 -0.0089115 -3.0049201 0.2645132 -0.2853837 0.2798263 -2.9415639 13 S -2.1580940 0.1084461 0.3028196 -0.0089115 -3.0049201 -0.2645132 0.2853837 -0.2798263 -2.9415639 14 S -2.9383419 0.2878464 -0.2433464 0.2688711 -2.8342554 -0.0960138 -0.4226958 -0.0825096 -2.4961144 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8844/8844 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 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: 780 Use submatrix version of eigh solver. (1) Block: 500 / 780 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 780 / 780 (1) 268 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 436 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (220, 215), data: True |-- (390, 383), data: True |-- (436, 428), data: True |-- (780, 768), data: False |-- (780, 12), data: (780, 24) @ (24, 12) |-- (280, 268), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 2.845 Solver_block: 200 / 480 - Time: 2.866 Solver_block: 300 / 480 - Time: 2.870 Solver_block: 400 / 480 - Time: 2.862 Solver_block: 480 / 480 - Time: 2.327 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.818 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 8844/8844 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 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: 780 Use submatrix version of eigh solver. (1) Block: 500 / 780 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 780 / 780 (1) 268 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 436 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (220, 215), data: True |-- (390, 383), data: True |-- (436, 428), data: True |-- (780, 768), data: False |-- (780, 12), data: (780, 24) @ (24, 12) |-- (280, 268), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:26:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.228772250000000 4.228772250000000 4.287110255000000 b 4.228772250000000 -4.228772250000000 4.287110255000000 c 4.228772250000000 4.228772250000000 -4.287110255000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Pr 0.23823084215483 0.61889300786727 0.12072993879165 140.908 3 Pr 0.38110699213273 0.50183693092438 0.61933783428756 140.908 4 Pr 0.49816306907562 0.11750090336318 0.87927006120835 140.908 5 Pr 0.88249909663682 0.76176915784517 0.38066216571244 140.908 6 Pr 0.75000000000000 0.25000000000000 0.50000000000000 140.908 7 S 0.27765289295130 0.02767932143468 0.39159197167588 32.065 8 S 0.63608734975880 0.88606092127542 0.60840802832412 32.065 9 S 0.49193111373330 0.39194824498317 0.25882683377389 32.065 10 S 0.76689572004060 0.50806888626670 0.90001713124988 32.065 11 S 0.60805175501683 0.86687858879072 0.09998286875012 32.065 12 S 0.11393907872458 0.72234710704870 0.75002642848338 32.065 13 S 0.97232067856532 0.36391265024120 0.24997357151662 32.065 14 S 0.13312141120928 0.23310427995940 0.74117316622611 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.915089000000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.915089000000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.574220510000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 9 Pr 0.12534802612602 0.43501694326980 0.36819695561522 140.908 > 9 10 Pr 0.62534802612602 0.43501694326980 0.36819695561522 140.908 > 9 11 Pr 0.12534802612602 0.93501694326980 0.36819695561522 140.908 > 9 12 Pr 0.62534802612602 0.93501694326980 0.36819695561522 140.908 > 9 13 Pr 0.18501694326980 0.12465197387398 0.13180304438477 140.908 > 13 14 Pr 0.68501694326980 0.12465197387398 0.13180304438477 140.908 > 13 15 Pr 0.18501694326980 0.62465197387398 0.13180304438477 140.908 > 13 16 Pr 0.68501694326980 0.62465197387398 0.13180304438477 140.908 > 13 17 Pr 0.12465197387398 0.31498305673020 0.86819695561523 140.908 > 17 18 Pr 0.62465197387398 0.31498305673020 0.86819695561523 140.908 > 17 19 Pr 0.12465197387398 0.81498305673020 0.86819695561523 140.908 > 17 20 Pr 0.62465197387398 0.81498305673020 0.86819695561523 140.908 > 17 21 Pr 0.06498305673020 0.12534802612602 0.63180304438477 140.908 > 21 22 Pr 0.56498305673020 0.12534802612602 0.63180304438477 140.908 > 21 23 Pr 0.06498305673020 0.62534802612602 0.63180304438477 140.908 > 21 24 Pr 0.56498305673020 0.62534802612602 0.63180304438477 140.908 > 21 25 Pr 0.25000000000000 0.00000000000000 0.75000000000000 140.908 > 25 26 Pr 0.75000000000000 0.00000000000000 0.75000000000000 140.908 > 25 27 Pr 0.25000000000000 0.50000000000000 0.75000000000000 140.908 > 25 28 Pr 0.75000000000000 0.50000000000000 0.75000000000000 140.908 > 25 29 Pr 0.37534802612602 0.18501694326980 0.86819695561523 140.908 > 9 30 Pr 0.87534802612602 0.18501694326980 0.86819695561523 140.908 > 9 31 Pr 0.37534802612602 0.68501694326980 0.86819695561523 140.908 > 9 32 Pr 0.87534802612602 0.68501694326980 0.86819695561523 140.908 > 9 33 Pr 0.43501694326980 0.37465197387398 0.63180304438477 140.908 > 13 34 Pr 0.93501694326980 0.37465197387398 0.63180304438477 140.908 > 13 35 Pr 0.43501694326980 0.87465197387398 0.63180304438477 140.908 > 13 36 Pr 0.93501694326980 0.87465197387398 0.63180304438477 140.908 > 13 37 Pr 0.37465197387398 0.06498305673020 0.36819695561522 140.908 > 17 38 Pr 0.87465197387398 0.06498305673020 0.36819695561522 140.908 > 17 39 Pr 0.37465197387398 0.56498305673020 0.36819695561522 140.908 > 17 40 Pr 0.87465197387398 0.56498305673020 0.36819695561522 140.908 > 17 41 Pr 0.31498305673020 0.37534802612602 0.13180304438477 140.908 > 21 42 Pr 0.81498305673020 0.37534802612602 0.13180304438477 140.908 > 21 43 Pr 0.31498305673020 0.87534802612602 0.13180304438477 140.908 > 21 44 Pr 0.81498305673020 0.87534802612602 0.13180304438477 140.908 > 21 45 Pr 0.00000000000000 0.25000000000000 0.25000000000000 140.908 > 25 46 Pr 0.50000000000000 0.25000000000000 0.25000000000000 140.908 > 25 47 Pr 0.00000000000000 0.75000000000000 0.25000000000000 140.908 > 25 48 Pr 0.50000000000000 0.75000000000000 0.25000000000000 140.908 > 25 49 S 0.03540460003982 0.16039138579813 0.95687012135505 32.065 > 49 50 S 0.53540460003982 0.16039138579813 0.95687012135505 32.065 > 49 51 S 0.03540460003982 0.66039138579813 0.95687012135505 32.065 > 49 52 S 0.53540460003982 0.66039138579813 0.95687012135505 32.065 > 49 53 S 0.21459539996018 0.08960861420187 0.45687012135505 32.065 > 53 54 S 0.71459539996018 0.08960861420187 0.45687012135505 32.065 > 53 55 S 0.21459539996018 0.58960861420187 0.45687012135505 32.065 > 53 56 S 0.71459539996018 0.58960861420187 0.45687012135505 32.065 > 53 57 S 0.03971099125594 0.08970242563100 0.31252626247129 32.065 > 57 58 S 0.53971099125594 0.08970242563100 0.31252626247129 32.065 > 57 59 S 0.03971099125594 0.58970242563100 0.31252626247129 32.065 > 57 60 S 0.53971099125594 0.58970242563100 0.31252626247129 32.065 > 57 61 S 0.16029757436900 0.28971099125594 0.18747373752871 32.065 > 61 62 S 0.66029757436900 0.28971099125594 0.18747373752871 32.065 > 61 63 S 0.16029757436900 0.78971099125594 0.18747373752871 32.065 > 61 64 S 0.66029757436900 0.78971099125594 0.18747373752871 32.065 > 61 65 S 0.08970242563100 0.46028900874406 0.68747373752871 32.065 > 65 66 S 0.58970242563100 0.46028900874406 0.68747373752871 32.065 > 65 67 S 0.08970242563100 0.96028900874406 0.68747373752871 32.065 > 65 68 S 0.58970242563100 0.96028900874406 0.68747373752871 32.065 > 65 69 S 0.33960861420187 0.03540460003982 0.04312987864495 32.065 > 69 70 S 0.83960861420187 0.03540460003982 0.04312987864495 32.065 > 69 71 S 0.33960861420187 0.53540460003982 0.04312987864495 32.065 > 69 72 S 0.83960861420187 0.53540460003982 0.04312987864495 32.065 > 69 73 S 0.41039138579813 0.21459539996018 0.54312987864495 32.065 > 73 74 S 0.91039138579813 0.21459539996018 0.54312987864495 32.065 > 73 75 S 0.41039138579813 0.71459539996018 0.54312987864495 32.065 > 73 76 S 0.91039138579813 0.71459539996018 0.54312987864495 32.065 > 73 77 S 0.21028900874406 0.16029757436900 0.81252626247129 32.065 > 77 78 S 0.71028900874406 0.16029757436900 0.81252626247129 32.065 > 77 79 S 0.21028900874406 0.66029757436900 0.81252626247129 32.065 > 77 80 S 0.71028900874406 0.66029757436900 0.81252626247129 32.065 > 77 81 S 0.28540460003982 0.41039138579813 0.45687012135505 32.065 > 49 82 S 0.78540460003982 0.41039138579813 0.45687012135505 32.065 > 49 83 S 0.28540460003982 0.91039138579813 0.45687012135505 32.065 > 49 84 S 0.78540460003982 0.91039138579813 0.45687012135505 32.065 > 49 85 S 0.46459539996018 0.33960861420187 0.95687012135505 32.065 > 53 86 S 0.96459539996018 0.33960861420187 0.95687012135505 32.065 > 53 87 S 0.46459539996018 0.83960861420187 0.95687012135505 32.065 > 53 88 S 0.96459539996018 0.83960861420187 0.95687012135505 32.065 > 53 89 S 0.28971099125594 0.33970242563100 0.81252626247129 32.065 > 57 90 S 0.78971099125594 0.33970242563100 0.81252626247129 32.065 > 57 91 S 0.28971099125594 0.83970242563100 0.81252626247129 32.065 > 57 92 S 0.78971099125594 0.83970242563100 0.81252626247129 32.065 > 57 93 S 0.41029757436900 0.03971099125594 0.68747373752871 32.065 > 61 94 S 0.91029757436900 0.03971099125594 0.68747373752871 32.065 > 61 95 S 0.41029757436900 0.53971099125594 0.68747373752871 32.065 > 61 96 S 0.91029757436900 0.53971099125594 0.68747373752871 32.065 > 61 97 S 0.33970242563100 0.21028900874406 0.18747373752871 32.065 > 65 98 S 0.83970242563100 0.21028900874406 0.18747373752871 32.065 > 65 99 S 0.33970242563100 0.71028900874406 0.18747373752871 32.065 > 65 100 S 0.83970242563100 0.71028900874406 0.18747373752871 32.065 > 65 101 S 0.08960861420187 0.28540460003982 0.54312987864495 32.065 > 69 102 S 0.58960861420187 0.28540460003982 0.54312987864495 32.065 > 69 103 S 0.08960861420187 0.78540460003982 0.54312987864495 32.065 > 69 104 S 0.58960861420187 0.78540460003982 0.54312987864495 32.065 > 69 105 S 0.16039138579813 0.46459539996018 0.04312987864495 32.065 > 73 106 S 0.66039138579813 0.46459539996018 0.04312987864495 32.065 > 73 107 S 0.16039138579813 0.96459539996018 0.04312987864495 32.065 > 73 108 S 0.66039138579813 0.96459539996018 0.04312987864495 32.065 > 73 109 S 0.46028900874406 0.41029757436900 0.31252626247129 32.065 > 77 110 S 0.96028900874406 0.41029757436900 0.31252626247129 32.065 > 77 111 S 0.46028900874406 0.91029757436900 0.31252626247129 32.065 > 77 112 S 0.96028900874406 0.91029757436900 0.31252626247129 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4601059 0.0000303 0.0000000 -0.0000303 9.4601059 0.0000000 0.0000000 0.0000000 9.2528949 -------------------------- Born effective charges -------------------------- 1 Ag 1.5656901 -0.1156310 0.0000000 0.1156310 1.5656901 -0.0000000 -0.0000000 0.0000000 1.3354593 2 Pr 4.1692446 0.0596962 -0.0048893 0.1010753 4.0319634 0.0380841 -0.0322842 0.0014985 4.0564385 3 Pr 4.0319634 -0.1010753 -0.0380841 -0.0596962 4.1692446 -0.0048893 -0.0014985 -0.0322842 4.0564385 4 Pr 4.1692446 0.0596962 0.0048893 0.1010753 4.0319634 -0.0380841 0.0322842 -0.0014985 4.0564385 5 Pr 4.0319634 -0.1010753 0.0380841 -0.0596962 4.1692446 0.0048893 0.0014985 0.0322842 4.0564385 6 Pr 3.9031167 -0.0742766 0.0000000 0.0742766 3.9031167 -0.0000000 -0.0000000 0.0000000 4.1894998 7 S -3.0049201 0.0089115 -0.2645132 -0.1084461 -2.1580940 -0.3028196 -0.2798263 -0.2853837 -2.9415639 8 S -3.0049201 0.0089115 0.2645132 -0.1084461 -2.1580940 0.3028196 0.2798263 0.2853837 -2.9415639 9 S -2.9383419 0.2878464 0.2433464 0.2688711 -2.8342554 0.0960138 0.4226958 0.0825096 -2.4961144 10 S -2.8342554 -0.2688711 0.0960138 -0.2878464 -2.9383419 -0.2433464 0.0825096 -0.4226958 -2.4961144 11 S -2.8342554 -0.2688711 -0.0960138 -0.2878464 -2.9383419 0.2433464 -0.0825096 0.4226958 -2.4961144 12 S -2.1580940 0.1084461 -0.3028196 -0.0089115 -3.0049201 0.2645132 -0.2853837 0.2798263 -2.9415639 13 S -2.1580940 0.1084461 0.3028196 -0.0089115 -3.0049201 -0.2645132 0.2853837 -0.2798263 -2.9415639 14 S -2.9383419 0.2878464 -0.2433464 0.2688711 -2.8342554 -0.0960138 -0.4226958 -0.0825096 -2.4961144 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 09:26:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.228772250000000 4.228772250000000 4.287110255000000 b 4.228772250000000 -4.228772250000000 4.287110255000000 c 4.228772250000000 4.228772250000000 -4.287110255000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Pr 0.23823084215483 0.61889300786727 0.12072993879165 140.908 3 Pr 0.38110699213273 0.50183693092438 0.61933783428756 140.908 4 Pr 0.49816306907562 0.11750090336318 0.87927006120835 140.908 5 Pr 0.88249909663682 0.76176915784517 0.38066216571244 140.908 6 Pr 0.75000000000000 0.25000000000000 0.50000000000000 140.908 7 S 0.27765289295130 0.02767932143468 0.39159197167588 32.065 8 S 0.63608734975880 0.88606092127542 0.60840802832412 32.065 9 S 0.49193111373330 0.39194824498317 0.25882683377389 32.065 10 S 0.76689572004060 0.50806888626670 0.90001713124988 32.065 11 S 0.60805175501683 0.86687858879072 0.09998286875012 32.065 12 S 0.11393907872458 0.72234710704870 0.75002642848338 32.065 13 S 0.97232067856532 0.36391265024120 0.24997357151662 32.065 14 S 0.13312141120928 0.23310427995940 0.74117316622611 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.915089000000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.915089000000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.574220510000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 9 Pr 0.12534802612602 0.43501694326980 0.36819695561522 140.908 > 9 10 Pr 0.62534802612602 0.43501694326980 0.36819695561522 140.908 > 9 11 Pr 0.12534802612602 0.93501694326980 0.36819695561522 140.908 > 9 12 Pr 0.62534802612602 0.93501694326980 0.36819695561522 140.908 > 9 13 Pr 0.18501694326980 0.12465197387398 0.13180304438477 140.908 > 13 14 Pr 0.68501694326980 0.12465197387398 0.13180304438477 140.908 > 13 15 Pr 0.18501694326980 0.62465197387398 0.13180304438477 140.908 > 13 16 Pr 0.68501694326980 0.62465197387398 0.13180304438477 140.908 > 13 17 Pr 0.12465197387398 0.31498305673020 0.86819695561523 140.908 > 17 18 Pr 0.62465197387398 0.31498305673020 0.86819695561523 140.908 > 17 19 Pr 0.12465197387398 0.81498305673020 0.86819695561523 140.908 > 17 20 Pr 0.62465197387398 0.81498305673020 0.86819695561523 140.908 > 17 21 Pr 0.06498305673020 0.12534802612602 0.63180304438477 140.908 > 21 22 Pr 0.56498305673020 0.12534802612602 0.63180304438477 140.908 > 21 23 Pr 0.06498305673020 0.62534802612602 0.63180304438477 140.908 > 21 24 Pr 0.56498305673020 0.62534802612602 0.63180304438477 140.908 > 21 25 Pr 0.25000000000000 0.00000000000000 0.75000000000000 140.908 > 25 26 Pr 0.75000000000000 0.00000000000000 0.75000000000000 140.908 > 25 27 Pr 0.25000000000000 0.50000000000000 0.75000000000000 140.908 > 25 28 Pr 0.75000000000000 0.50000000000000 0.75000000000000 140.908 > 25 29 Pr 0.37534802612602 0.18501694326980 0.86819695561523 140.908 > 9 30 Pr 0.87534802612602 0.18501694326980 0.86819695561523 140.908 > 9 31 Pr 0.37534802612602 0.68501694326980 0.86819695561523 140.908 > 9 32 Pr 0.87534802612602 0.68501694326980 0.86819695561523 140.908 > 9 33 Pr 0.43501694326980 0.37465197387398 0.63180304438477 140.908 > 13 34 Pr 0.93501694326980 0.37465197387398 0.63180304438477 140.908 > 13 35 Pr 0.43501694326980 0.87465197387398 0.63180304438477 140.908 > 13 36 Pr 0.93501694326980 0.87465197387398 0.63180304438477 140.908 > 13 37 Pr 0.37465197387398 0.06498305673020 0.36819695561522 140.908 > 17 38 Pr 0.87465197387398 0.06498305673020 0.36819695561522 140.908 > 17 39 Pr 0.37465197387398 0.56498305673020 0.36819695561522 140.908 > 17 40 Pr 0.87465197387398 0.56498305673020 0.36819695561522 140.908 > 17 41 Pr 0.31498305673020 0.37534802612602 0.13180304438477 140.908 > 21 42 Pr 0.81498305673020 0.37534802612602 0.13180304438477 140.908 > 21 43 Pr 0.31498305673020 0.87534802612602 0.13180304438477 140.908 > 21 44 Pr 0.81498305673020 0.87534802612602 0.13180304438477 140.908 > 21 45 Pr 0.00000000000000 0.25000000000000 0.25000000000000 140.908 > 25 46 Pr 0.50000000000000 0.25000000000000 0.25000000000000 140.908 > 25 47 Pr 0.00000000000000 0.75000000000000 0.25000000000000 140.908 > 25 48 Pr 0.50000000000000 0.75000000000000 0.25000000000000 140.908 > 25 49 S 0.03540460003982 0.16039138579813 0.95687012135505 32.065 > 49 50 S 0.53540460003982 0.16039138579813 0.95687012135505 32.065 > 49 51 S 0.03540460003982 0.66039138579813 0.95687012135505 32.065 > 49 52 S 0.53540460003982 0.66039138579813 0.95687012135505 32.065 > 49 53 S 0.21459539996018 0.08960861420187 0.45687012135505 32.065 > 53 54 S 0.71459539996018 0.08960861420187 0.45687012135505 32.065 > 53 55 S 0.21459539996018 0.58960861420187 0.45687012135505 32.065 > 53 56 S 0.71459539996018 0.58960861420187 0.45687012135505 32.065 > 53 57 S 0.03971099125594 0.08970242563100 0.31252626247129 32.065 > 57 58 S 0.53971099125594 0.08970242563100 0.31252626247129 32.065 > 57 59 S 0.03971099125594 0.58970242563100 0.31252626247129 32.065 > 57 60 S 0.53971099125594 0.58970242563100 0.31252626247129 32.065 > 57 61 S 0.16029757436900 0.28971099125594 0.18747373752871 32.065 > 61 62 S 0.66029757436900 0.28971099125594 0.18747373752871 32.065 > 61 63 S 0.16029757436900 0.78971099125594 0.18747373752871 32.065 > 61 64 S 0.66029757436900 0.78971099125594 0.18747373752871 32.065 > 61 65 S 0.08970242563100 0.46028900874406 0.68747373752871 32.065 > 65 66 S 0.58970242563100 0.46028900874406 0.68747373752871 32.065 > 65 67 S 0.08970242563100 0.96028900874406 0.68747373752871 32.065 > 65 68 S 0.58970242563100 0.96028900874406 0.68747373752871 32.065 > 65 69 S 0.33960861420187 0.03540460003982 0.04312987864495 32.065 > 69 70 S 0.83960861420187 0.03540460003982 0.04312987864495 32.065 > 69 71 S 0.33960861420187 0.53540460003982 0.04312987864495 32.065 > 69 72 S 0.83960861420187 0.53540460003982 0.04312987864495 32.065 > 69 73 S 0.41039138579813 0.21459539996018 0.54312987864495 32.065 > 73 74 S 0.91039138579813 0.21459539996018 0.54312987864495 32.065 > 73 75 S 0.41039138579813 0.71459539996018 0.54312987864495 32.065 > 73 76 S 0.91039138579813 0.71459539996018 0.54312987864495 32.065 > 73 77 S 0.21028900874406 0.16029757436900 0.81252626247129 32.065 > 77 78 S 0.71028900874406 0.16029757436900 0.81252626247129 32.065 > 77 79 S 0.21028900874406 0.66029757436900 0.81252626247129 32.065 > 77 80 S 0.71028900874406 0.66029757436900 0.81252626247129 32.065 > 77 81 S 0.28540460003982 0.41039138579813 0.45687012135505 32.065 > 49 82 S 0.78540460003982 0.41039138579813 0.45687012135505 32.065 > 49 83 S 0.28540460003982 0.91039138579813 0.45687012135505 32.065 > 49 84 S 0.78540460003982 0.91039138579813 0.45687012135505 32.065 > 49 85 S 0.46459539996018 0.33960861420187 0.95687012135505 32.065 > 53 86 S 0.96459539996018 0.33960861420187 0.95687012135505 32.065 > 53 87 S 0.46459539996018 0.83960861420187 0.95687012135505 32.065 > 53 88 S 0.96459539996018 0.83960861420187 0.95687012135505 32.065 > 53 89 S 0.28971099125594 0.33970242563100 0.81252626247129 32.065 > 57 90 S 0.78971099125594 0.33970242563100 0.81252626247129 32.065 > 57 91 S 0.28971099125594 0.83970242563100 0.81252626247129 32.065 > 57 92 S 0.78971099125594 0.83970242563100 0.81252626247129 32.065 > 57 93 S 0.41029757436900 0.03971099125594 0.68747373752871 32.065 > 61 94 S 0.91029757436900 0.03971099125594 0.68747373752871 32.065 > 61 95 S 0.41029757436900 0.53971099125594 0.68747373752871 32.065 > 61 96 S 0.91029757436900 0.53971099125594 0.68747373752871 32.065 > 61 97 S 0.33970242563100 0.21028900874406 0.18747373752871 32.065 > 65 98 S 0.83970242563100 0.21028900874406 0.18747373752871 32.065 > 65 99 S 0.33970242563100 0.71028900874406 0.18747373752871 32.065 > 65 100 S 0.83970242563100 0.71028900874406 0.18747373752871 32.065 > 65 101 S 0.08960861420187 0.28540460003982 0.54312987864495 32.065 > 69 102 S 0.58960861420187 0.28540460003982 0.54312987864495 32.065 > 69 103 S 0.08960861420187 0.78540460003982 0.54312987864495 32.065 > 69 104 S 0.58960861420187 0.78540460003982 0.54312987864495 32.065 > 69 105 S 0.16039138579813 0.46459539996018 0.04312987864495 32.065 > 73 106 S 0.66039138579813 0.46459539996018 0.04312987864495 32.065 > 73 107 S 0.16039138579813 0.96459539996018 0.04312987864495 32.065 > 73 108 S 0.66039138579813 0.96459539996018 0.04312987864495 32.065 > 73 109 S 0.46028900874406 0.41029757436900 0.31252626247129 32.065 > 77 110 S 0.96028900874406 0.41029757436900 0.31252626247129 32.065 > 77 111 S 0.46028900874406 0.91029757436900 0.31252626247129 32.065 > 77 112 S 0.96028900874406 0.91029757436900 0.31252626247129 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4601059 0.0000303 0.0000000 -0.0000303 9.4601059 0.0000000 0.0000000 0.0000000 9.2528949 -------------------------- Born effective charges -------------------------- 1 Ag 1.5656901 -0.1156310 0.0000000 0.1156310 1.5656901 -0.0000000 -0.0000000 0.0000000 1.3354593 2 Pr 4.1692446 0.0596962 -0.0048893 0.1010753 4.0319634 0.0380841 -0.0322842 0.0014985 4.0564385 3 Pr 4.0319634 -0.1010753 -0.0380841 -0.0596962 4.1692446 -0.0048893 -0.0014985 -0.0322842 4.0564385 4 Pr 4.1692446 0.0596962 0.0048893 0.1010753 4.0319634 -0.0380841 0.0322842 -0.0014985 4.0564385 5 Pr 4.0319634 -0.1010753 0.0380841 -0.0596962 4.1692446 0.0048893 0.0014985 0.0322842 4.0564385 6 Pr 3.9031167 -0.0742766 0.0000000 0.0742766 3.9031167 -0.0000000 -0.0000000 0.0000000 4.1894998 7 S -3.0049201 0.0089115 -0.2645132 -0.1084461 -2.1580940 -0.3028196 -0.2798263 -0.2853837 -2.9415639 8 S -3.0049201 0.0089115 0.2645132 -0.1084461 -2.1580940 0.3028196 0.2798263 0.2853837 -2.9415639 9 S -2.9383419 0.2878464 0.2433464 0.2688711 -2.8342554 0.0960138 0.4226958 0.0825096 -2.4961144 10 S -2.8342554 -0.2688711 0.0960138 -0.2878464 -2.9383419 -0.2433464 0.0825096 -0.4226958 -2.4961144 11 S -2.8342554 -0.2688711 -0.0960138 -0.2878464 -2.9383419 0.2433464 -0.0825096 0.4226958 -2.4961144 12 S -2.1580940 0.1084461 -0.3028196 -0.0089115 -3.0049201 0.2645132 -0.2853837 0.2798263 -2.9415639 13 S -2.1580940 0.1084461 0.3028196 -0.0089115 -3.0049201 -0.2645132 0.2853837 -0.2798263 -2.9415639 14 S -2.9383419 0.2878464 -0.2433464 0.2688711 -2.8342554 -0.0960138 -0.4226958 -0.0825096 -2.4961144 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.62, Number of G-points: 321, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/78) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 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 0.341 ( -0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.806 ( -0.000 0.000 0.000) 0.000 2.818 ( -0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 3.295 ( -0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.385 ( -0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.398 ( -0.000 0.000 0.000) 0.000 5.095 ( 0.000 0.000 0.000) 0.000 5.980 ( -0.000 0.000 0.000) 0.000 5.980 ( -0.000 0.000 0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.129 ( -0.000 0.000 0.000) 0.000 6.173 ( -0.000 0.000 0.000) 0.000 6.173 ( -0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 6.841 ( -0.000 0.000 0.000) 0.000 6.841 ( -0.000 0.000 0.000) 0.000 7.049 ( 0.000 0.000 0.000) 0.000 7.296 ( 0.000 0.000 0.000) 0.000 7.296 ( -0.000 0.000 0.000) 0.000 7.469 ( 0.000 0.000 0.000) 0.000 7.531 ( -0.000 0.000 0.000) 0.000 7.893 ( 0.000 0.000 0.000) 0.000 8.197 ( -0.000 0.000 0.000) 0.000 8.700 ( -0.000 0.000 0.000) 0.000 8.772 ( 0.000 0.000 0.000) 0.000 8.772 ( 0.000 0.000 0.000) 0.000 8.882 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/78) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 0.688 -3.321 6.811) 7.608 0.480 ( 0.807 15.583 15.850) 22.242 0.566 ( -2.088 16.114 14.611) 21.851 0.971 ( 0.577 26.214 28.477) 38.710 1.218 ( 1.139 0.751 1.038) 1.714 1.272 ( -0.949 8.629 3.040) 9.198 2.474 ( -0.042 -1.329 -6.509) 6.643 2.769 ( -0.724 -3.670 0.032) 3.741 2.796 ( 1.488 -2.117 0.425) 2.622 2.839 ( -0.499 0.131 4.608) 4.637 2.863 ( -0.391 2.260 1.111) 2.549 3.190 ( -0.245 -8.851 -1.779) 9.031 3.429 ( 0.053 -3.617 -3.140) 4.790 3.489 ( 0.527 2.804 -1.989) 3.478 3.774 ( 1.473 -5.513 0.617) 5.739 3.866 ( 1.331 -6.964 1.166) 7.185 4.108 ( -1.386 2.887 -1.753) 3.651 4.220 ( -2.292 7.343 -6.708) 10.206 4.344 ( -2.525 -3.262 0.838) 4.209 4.427 ( 2.398 3.867 -0.852) 4.630 4.598 ( 1.326 13.654 0.058) 13.718 5.117 ( -0.003 0.503 2.139) 2.197 5.906 ( 1.840 -4.004 -5.912) 7.373 5.970 ( -1.354 2.295 -7.085) 7.569 6.044 ( 0.167 1.628 0.501) 1.711 6.143 ( -0.799 -0.401 -1.967) 2.161 6.193 ( 0.487 5.110 -3.601) 6.270 6.628 ( 0.636 -4.700 5.071) 6.944 6.748 ( -2.265 -1.821 4.363) 5.242 6.841 ( -0.010 -1.107 0.743) 1.333 7.011 ( -0.310 -1.956 -1.234) 2.333 7.305 ( 0.885 0.002 4.861) 4.941 7.388 ( -0.347 5.970 3.584) 6.972 7.446 ( -0.242 5.084 -3.337) 6.086 7.534 ( 0.315 0.487 1.125) 1.266 7.907 ( 0.029 -0.872 3.245) 3.360 8.161 ( 0.055 -5.267 0.561) 5.297 8.528 ( -0.551 -2.670 -1.708) 3.218 8.706 ( 0.765 -4.872 4.074) 6.397 8.741 ( 1.074 -2.774 -1.329) 3.258 8.869 ( -0.952 3.616 -1.552) 4.049 8.962 ( 0.151 -0.487 -2.211) 2.269 ======================= Grid point 2 (3/78) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 0.183 -3.060 1.336) 3.344 0.887 ( -0.839 10.809 10.973) 15.426 1.014 ( 0.360 13.793 9.329) 16.656 1.218 ( -1.694 1.744 6.548) 6.985 1.293 ( 1.977 5.059 5.206) 7.523 1.964 ( 0.521 28.912 26.634) 39.313 2.356 ( -0.201 -0.809 -6.874) 6.925 2.686 ( 0.167 -5.491 -2.374) 5.984 2.761 ( 0.165 -3.534 0.639) 3.595 2.878 ( -0.596 -2.205 0.492) 2.337 2.903 ( -0.748 0.616 0.791) 1.251 3.073 ( 0.025 -5.876 3.732) 6.961 3.286 ( -1.114 -6.349 -4.308) 7.753 3.467 ( 1.571 -1.117 -2.406) 3.083 3.686 ( 4.905 -6.487 0.473) 8.147 3.849 ( 0.236 -2.444 5.104) 5.664 4.065 ( -5.461 -1.642 -5.223) 7.733 4.211 ( 2.785 0.936 -1.870) 3.482 4.322 ( -4.149 -0.120 -2.718) 4.961 4.486 ( 1.392 5.421 -0.598) 5.628 4.806 ( 1.281 12.643 0.420) 12.715 5.152 ( 0.038 -0.625 2.094) 2.186 5.737 ( 0.090 -4.862 -7.007) 8.529 5.901 ( 0.202 2.743 -6.337) 6.908 6.069 ( -1.304 -0.129 0.349) 1.356 6.150 ( 1.536 3.269 0.917) 3.726 6.212 ( 1.055 4.555 -3.232) 5.684 6.564 ( -0.742 -8.962 0.698) 9.020 6.809 ( -5.299 2.733 0.200) 5.966 6.828 ( 2.262 -0.665 -0.034) 2.358 6.998 ( -0.753 1.048 1.096) 1.694 7.381 ( 1.740 1.358 0.210) 2.217 7.413 ( 0.681 1.717 0.027) 1.847 7.571 ( -1.685 3.153 3.768) 5.194 7.636 ( 0.411 9.638 5.264) 10.989 7.933 ( 0.178 -3.144 3.153) 4.456 8.084 ( 0.375 -5.919 2.200) 6.326 8.468 ( -0.704 1.640 -5.700) 5.972 8.644 ( 5.255 -6.300 -0.116) 8.204 8.685 ( -3.810 -4.343 0.741) 5.825 8.894 ( -1.050 -1.574 -1.426) 2.369 8.908 ( 0.947 1.324 -2.210) 2.745 ======================= Grid point 3 (4/78) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.058 -1.334 0.106) 1.339 1.073 ( -0.855 2.648 2.596) 3.805 1.122 ( -0.165 0.471 -0.217) 0.544 1.473 ( 3.659 8.403 9.130) 12.937 1.583 ( -3.141 12.373 13.850) 18.836 2.220 ( 0.948 -2.735 -7.974) 8.483 2.505 ( 2.807 -2.684 0.196) 3.889 2.627 ( -4.368 2.406 -0.116) 4.988 2.741 ( 0.436 2.789 7.350) 7.873 2.831 ( 0.562 -0.688 2.142) 2.319 2.935 ( -1.365 1.180 2.182) 2.832 3.090 ( 0.192 -2.493 4.207) 4.894 3.198 ( 0.166 1.174 2.052) 2.370 3.413 ( 0.697 -1.301 -1.542) 2.134 3.614 ( 4.599 -3.364 -1.006) 5.786 3.898 ( 0.113 -2.808 5.620) 6.284 3.946 ( -3.617 -2.787 -5.114) 6.855 4.188 ( -2.496 -0.543 -3.409) 4.259 4.240 ( 1.430 -1.162 -4.701) 5.049 4.555 ( 0.215 3.890 0.062) 3.896 4.944 ( 0.761 6.709 -2.002) 7.043 5.163 ( -0.101 -0.906 1.712) 1.939 5.589 ( -0.264 -3.204 -4.342) 5.403 5.894 ( -0.269 4.084 -1.421) 4.333 6.063 ( -0.995 -0.045 -0.557) 1.141 6.196 ( 3.878 2.640 -2.107) 5.143 6.269 ( 0.906 2.239 2.942) 3.806 6.429 ( -2.469 -6.184 -1.346) 6.793 6.806 ( -0.734 -0.721 -0.670) 1.228 6.815 ( -2.249 -0.050 -2.155) 3.115 7.061 ( -0.652 2.171 2.657) 3.493 7.364 ( 1.298 2.690 -3.364) 4.499 7.466 ( 2.079 -0.522 2.893) 3.601 7.672 ( -1.758 2.375 4.483) 5.369 7.812 ( -2.039 3.063 -0.890) 3.786 7.939 ( 1.967 2.663 3.480) 4.803 8.087 ( 0.397 -0.995 4.977) 5.091 8.400 ( 0.026 0.450 -5.739) 5.757 8.550 ( 2.077 -7.179 0.787) 7.515 8.628 ( -1.438 -3.124 -0.133) 3.442 8.813 ( -0.543 -0.997 -4.042) 4.198 8.917 ( 0.337 0.017 0.215) 0.400 ======================= Grid point 4 (5/78) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 0.000 0.000 0.000) 0.000 1.104 ( -0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.893 ( -0.000 0.000 0.000) 0.000 2.034 ( -0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.887 ( -0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.101 ( -0.000 0.000 0.000) 0.000 3.366 ( 0.000 -0.000 -0.000) 0.000 3.410 ( -0.000 -0.000 -0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.850 ( -0.000 0.000 0.000) 0.000 3.938 ( -0.000 0.000 0.000) 0.000 4.118 ( -0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.588 ( -0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 5.174 ( -0.000 0.000 0.000) 0.000 5.531 ( 0.000 0.000 0.000) 0.000 5.936 ( 0.000 0.000 0.000) 0.000 6.056 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.277 ( -0.000 -0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 6.775 ( 0.000 0.000 0.000) 0.000 6.806 ( -0.000 0.000 0.000) 0.000 7.101 ( -0.000 0.000 0.000) 0.000 7.364 ( 0.000 0.000 0.000) 0.000 7.480 ( -0.000 0.000 0.000) 0.000 7.732 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 7.995 ( -0.000 0.000 0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.342 ( 0.000 0.000 0.000) 0.000 8.481 ( -0.000 0.000 0.000) 0.000 8.605 ( 0.000 0.000 0.000) 0.000 8.773 ( 0.000 0.000 0.000) 0.000 8.917 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/78) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( -3.849 -3.591 1.851) 5.580 0.844 ( 7.376 11.159 14.235) 19.534 0.854 ( 11.934 7.452 13.713) 19.647 1.207 ( 0.123 -1.158 4.031) 4.196 1.283 ( 2.861 4.596 4.726) 7.186 1.706 ( 17.415 17.663 32.768) 41.098 2.363 ( -0.638 -0.761 -7.337) 7.404 2.733 ( -3.233 -3.107 -0.963) 4.587 2.781 ( -1.850 -1.205 -1.039) 2.440 2.878 ( 0.686 -0.781 1.448) 1.783 2.912 ( -0.314 -0.037 1.319) 1.356 3.128 ( -5.299 -5.294 2.171) 7.798 3.347 ( -3.777 -5.671 -2.310) 7.195 3.439 ( -2.922 -0.706 -4.221) 5.182 3.748 ( -6.200 -1.928 0.944) 6.562 3.863 ( -2.481 -2.599 3.018) 4.692 4.111 ( 4.783 -3.443 -4.113) 7.187 4.172 ( 1.351 6.498 -3.736) 7.616 4.359 ( 2.813 -1.093 -0.616) 3.080 4.443 ( 3.369 5.112 -2.223) 6.513 4.672 ( 4.816 6.472 4.147) 9.071 5.157 ( -0.173 -0.118 2.859) 2.866 5.797 ( -3.048 -3.128 -6.391) 7.741 5.856 ( 0.154 0.381 -6.835) 6.847 6.076 ( 2.017 0.334 -0.058) 2.045 6.126 ( -0.257 2.296 0.539) 2.373 6.173 ( 2.972 2.922 -2.060) 4.649 6.635 ( -6.600 -5.785 1.506) 8.904 6.755 ( 1.549 -1.506 0.780) 2.297 6.882 ( 2.098 1.463 0.671) 2.644 6.984 ( 0.496 -0.043 -1.125) 1.230 7.351 ( 3.265 4.433 -6.124) 8.235 7.445 ( -1.797 2.847 5.662) 6.588 7.487 ( 5.163 -0.225 5.821) 7.784 7.583 ( 1.937 2.688 3.641) 4.923 7.962 ( -0.621 -0.513 4.060) 4.139 8.140 ( -4.392 -3.944 1.312) 6.047 8.448 ( 1.098 0.246 -7.106) 7.195 8.651 ( -5.360 -3.522 -0.966) 6.485 8.772 ( 1.081 0.140 -1.345) 1.731 8.856 ( 1.368 1.389 -1.204) 2.291 8.934 ( -2.785 -2.620 0.097) 3.825 ======================= Grid point 11 (7/78) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( -2.483 -2.756 0.260) 3.718 1.041 ( 2.625 2.301 4.924) 6.036 1.111 ( 1.700 2.893 1.101) 3.532 1.376 ( 1.444 9.077 15.168) 17.735 1.497 ( 9.390 7.150 11.165) 16.247 2.248 ( -0.363 -0.862 -6.659) 6.724 2.378 ( 3.460 14.692 15.592) 21.701 2.655 ( 1.827 -4.807 -1.647) 5.400 2.743 ( -3.157 -1.343 1.596) 3.784 2.820 ( -3.223 -2.803 -2.592) 4.997 2.925 ( 1.870 1.477 2.967) 3.805 3.145 ( -2.872 -5.376 7.020) 9.297 3.221 ( -2.008 -4.854 -1.634) 5.501 3.374 ( -4.473 -0.381 -2.251) 5.021 3.729 ( -2.915 -1.832 -2.056) 4.010 3.849 ( -1.896 -3.357 1.266) 4.058 4.019 ( 3.126 -3.104 -0.614) 4.448 4.150 ( -1.024 0.507 -6.157) 6.262 4.349 ( 5.615 -0.401 0.280) 5.637 4.485 ( 2.331 5.451 -2.026) 6.265 4.832 ( 1.091 8.183 1.154) 8.335 5.184 ( -0.540 -1.653 2.584) 3.115 5.652 ( -0.484 -5.329 -3.442) 6.363 5.812 ( -2.333 3.133 -2.578) 4.680 6.062 ( 0.196 -0.637 -0.323) 0.740 6.184 ( 0.811 4.523 -1.823) 4.944 6.241 ( 2.913 4.040 4.309) 6.586 6.503 ( -4.882 -9.261 -2.488) 10.761 6.760 ( -0.890 0.270 0.202) 0.952 6.864 ( 3.445 -1.740 -2.042) 4.367 7.032 ( 2.288 3.709 3.140) 5.372 7.327 ( 2.418 6.249 -7.385) 9.971 7.515 ( 2.343 -1.113 2.749) 3.780 7.609 ( -0.512 2.961 5.473) 6.243 7.708 ( 0.177 5.387 3.989) 6.706 7.984 ( 0.782 -2.730 2.348) 3.685 8.121 ( -1.661 -2.896 4.063) 5.259 8.362 ( 0.353 2.299 -7.148) 7.517 8.584 ( -5.080 -3.544 -1.224) 6.314 8.720 ( 2.020 -3.148 -1.370) 3.983 8.826 ( 0.950 -0.989 -4.309) 4.522 8.913 ( -2.171 -0.977 1.109) 2.626 ======================= Grid point 12 (8/78) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( -2.233 -1.484 0.237) 2.692 1.102 ( 0.629 0.839 1.244) 1.626 1.120 ( 0.164 -0.196 -0.046) 0.259 1.688 ( 7.463 1.542 7.815) 10.915 1.783 ( 3.102 10.003 12.785) 16.527 2.114 ( 0.763 -4.361 -7.676) 8.861 2.450 ( -3.640 -0.318 -4.850) 6.072 2.545 ( -2.156 -1.950 -2.930) 4.128 2.753 ( -5.509 -0.337 -0.482) 5.540 2.828 ( -2.746 0.253 0.006) 2.758 3.034 ( 2.113 -3.786 1.856) 4.716 3.123 ( -1.279 -2.569 2.361) 3.716 3.279 ( -1.140 3.186 5.264) 6.258 3.416 ( 3.420 7.480 5.672) 9.990 3.602 ( 2.324 -4.550 -6.361) 8.159 3.840 ( -5.221 -1.417 0.579) 5.441 3.917 ( -2.919 -6.053 -4.974) 8.361 4.111 ( 2.571 1.272 1.998) 3.495 4.337 ( 6.871 -2.088 0.642) 7.210 4.542 ( 0.541 4.381 -0.838) 4.493 4.927 ( 0.005 4.590 -0.646) 4.635 5.193 ( -0.638 -2.517 3.043) 4.001 5.562 ( 0.166 -3.767 0.842) 3.863 5.869 ( -3.715 3.810 2.088) 5.716 6.049 ( -0.427 -0.665 -0.157) 0.806 6.221 ( 1.419 2.670 -0.883) 3.150 6.301 ( -0.541 -5.337 -0.562) 5.394 6.387 ( -0.132 1.279 0.830) 1.530 6.777 ( -0.671 0.781 1.353) 1.700 6.809 ( 1.943 -0.798 -1.613) 2.649 7.124 ( 4.396 1.673 2.392) 5.276 7.329 ( 0.833 5.585 -4.063) 6.956 7.495 ( 0.879 -1.415 -2.393) 2.915 7.721 ( -0.489 1.944 4.096) 4.560 7.791 ( 0.053 1.385 0.293) 1.417 7.991 ( 0.326 -0.298 1.169) 1.249 8.161 ( 1.658 1.158 2.650) 3.333 8.312 ( -0.899 2.481 -4.735) 5.421 8.502 ( -4.114 -5.537 -0.931) 6.960 8.649 ( 0.749 -3.177 -1.038) 3.426 8.769 ( 1.491 0.894 -1.780) 2.488 8.913 ( -1.502 -0.511 0.269) 1.609 ======================= Grid point 13 (9/78) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( -2.324 -0.415 0.309) 2.381 1.105 ( 0.365 -0.760 -0.374) 0.923 1.131 ( 0.671 0.524 0.627) 1.057 1.634 ( 6.134 -10.262 -4.461) 12.761 1.820 ( 4.634 -9.984 -10.715) 15.361 2.133 ( -0.943 6.444 9.618) 11.616 2.410 ( -2.947 3.072 -1.127) 4.403 2.594 ( -0.265 6.323 2.065) 6.657 2.745 ( -5.952 -0.686 0.500) 6.012 2.816 ( -2.818 0.239 -2.851) 4.016 2.975 ( 1.372 -1.430 -2.214) 2.971 3.090 ( -0.067 -1.133 -2.931) 3.143 3.272 ( -1.848 -4.471 -5.441) 7.281 3.385 ( 2.168 -6.132 -3.599) 7.433 3.572 ( -1.576 -1.801 -1.850) 3.024 3.808 ( -2.491 3.495 -1.793) 4.651 3.914 ( -0.593 5.253 3.986) 6.621 4.198 ( 3.200 0.005 6.201) 6.978 4.328 ( 5.293 -1.187 3.016) 6.206 4.573 ( 1.131 0.934 -0.577) 1.576 4.975 ( -0.878 0.511 2.131) 2.361 5.183 ( -0.505 -3.582 1.142) 3.793 5.571 ( 0.239 -0.476 4.689) 4.719 5.915 ( -4.385 -1.852 0.961) 4.856 6.060 ( -1.110 0.607 2.315) 2.638 6.204 ( 0.303 -3.071 2.416) 3.919 6.277 ( 2.372 1.675 -1.227) 3.152 6.406 ( 0.357 0.437 0.102) 0.574 6.771 ( -2.336 0.554 -1.475) 2.818 6.860 ( 3.523 2.177 4.051) 5.793 7.129 ( 5.589 -0.850 -2.150) 6.048 7.369 ( -0.541 1.636 1.430) 2.239 7.432 ( -0.359 0.293 -3.947) 3.974 7.731 ( 2.588 -1.312 -3.344) 4.427 7.826 ( -1.120 1.112 2.499) 2.956 7.969 ( 0.086 -1.566 -2.583) 3.022 8.149 ( 1.794 -6.581 -3.749) 7.784 8.306 ( -3.412 6.629 -1.397) 7.585 8.452 ( -2.891 0.318 0.482) 2.948 8.629 ( 1.693 1.559 -0.235) 2.314 8.796 ( 0.699 2.193 1.607) 2.807 8.914 ( -1.142 -0.854 1.625) 2.162 ======================= Grid point 14 (10/78) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( -2.413 0.546 -0.454) 2.516 1.060 ( 2.245 -3.901 -2.458) 5.129 1.140 ( 1.869 -1.594 0.322) 2.478 1.339 ( 3.255 -13.559 -8.612) 16.389 1.482 ( 8.227 -11.312 -11.102) 17.857 2.277 ( -1.037 -2.289 0.243) 2.524 2.427 ( 3.993 -9.175 -4.380) 10.923 2.606 ( 0.050 1.352 -4.229) 4.440 2.704 ( -1.420 1.244 0.500) 1.953 2.815 ( -0.740 4.238 0.243) 4.309 2.937 ( 0.602 -0.752 -1.569) 1.841 2.998 ( -2.901 0.432 -3.610) 4.652 3.199 ( -2.770 2.377 2.747) 4.568 3.344 ( -7.392 1.457 -0.719) 7.568 3.557 ( -2.561 3.801 -0.546) 4.616 3.791 ( -1.510 2.957 -6.146) 6.985 4.071 ( 2.119 5.998 3.692) 7.356 4.239 ( 3.737 -3.174 3.681) 6.131 4.402 ( 1.898 0.754 4.617) 5.048 4.557 ( 4.858 -2.168 0.080) 5.321 4.950 ( -2.025 -9.534 1.535) 9.866 5.144 ( -0.432 -0.430 -0.945) 1.124 5.674 ( -0.319 2.723 6.503) 7.057 5.912 ( -3.433 -2.543 4.915) 6.512 6.093 ( 0.410 -0.346 1.429) 1.526 6.208 ( 1.708 -3.679 2.137) 4.584 6.257 ( 1.739 -2.155 1.699) 3.249 6.458 ( -0.535 4.823 0.611) 4.891 6.769 ( -3.367 1.242 -0.734) 3.663 6.924 ( 4.306 0.297 1.216) 4.484 7.057 ( 4.101 -3.132 -2.828) 5.884 7.394 ( 1.749 0.539 -2.114) 2.796 7.415 ( -0.471 0.163 2.598) 2.645 7.631 ( 1.997 -2.264 -5.310) 6.109 7.800 ( -2.638 -11.371 -3.370) 12.149 7.901 ( 2.599 2.246 -1.013) 3.582 8.010 ( -0.322 0.684 -4.510) 4.573 8.424 ( -4.652 10.082 -1.404) 11.192 8.482 ( -2.134 0.394 2.477) 3.294 8.659 ( 1.196 4.474 -2.721) 5.371 8.860 ( 0.687 2.465 1.740) 3.095 8.940 ( -0.404 -2.066 4.875) 5.310 ======================= Grid point 15 (11/78) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( -2.140 0.851 -2.222) 3.200 0.849 ( 11.337 -14.990 -7.160) 20.112 0.919 ( 7.320 -16.595 -7.997) 19.822 1.183 ( 1.237 -1.475 -1.543) 2.467 1.265 ( 6.023 -3.310 -2.958) 7.482 1.736 ( 13.676 -33.194 -15.438) 39.080 2.443 ( -1.150 1.588 5.287) 5.639 2.684 ( -3.530 4.629 0.606) 5.853 2.741 ( -0.452 3.597 -0.516) 3.662 2.824 ( -0.325 2.137 -4.856) 5.316 2.903 ( -0.048 -1.955 -0.642) 2.058 3.039 ( -3.902 5.559 1.484) 6.952 3.297 ( -6.389 5.104 0.459) 8.190 3.432 ( -6.740 6.696 4.972) 10.723 3.645 ( 0.830 6.813 -0.472) 6.879 3.744 ( -2.677 3.463 -5.060) 6.691 4.182 ( -2.391 1.864 2.564) 3.971 4.245 ( 6.761 -1.088 2.104) 7.164 4.425 ( -2.648 -2.868 0.767) 3.978 4.536 ( 12.784 -1.710 2.017) 13.055 4.769 ( -3.296 -14.480 -0.153) 14.851 5.126 ( -0.003 -0.271 -1.389) 1.416 5.821 ( -0.545 4.805 5.491) 7.317 5.971 ( -2.161 -0.926 4.944) 5.474 6.096 ( 1.650 -0.924 1.251) 2.267 6.180 ( 1.947 -3.654 2.868) 5.037 6.265 ( 1.395 -3.606 3.624) 5.299 6.514 ( -2.894 4.107 -3.140) 5.925 6.774 ( -2.848 -0.487 -0.475) 2.928 6.901 ( 4.640 -2.973 -0.629) 5.547 6.993 ( 0.857 -0.651 -1.082) 1.526 7.345 ( 4.238 -1.410 -3.026) 5.395 7.460 ( 0.280 -0.315 2.224) 2.263 7.538 ( 0.269 -4.566 -2.162) 5.059 7.567 ( 1.111 -7.254 -3.812) 8.270 7.888 ( 0.664 1.113 -3.331) 3.575 8.043 ( -2.878 6.136 -0.545) 6.800 8.509 ( -0.271 4.080 -1.594) 4.388 8.559 ( -4.175 5.246 1.604) 6.893 8.669 ( -1.953 4.213 -4.255) 6.298 8.908 ( 1.826 0.815 1.374) 2.426 8.984 ( -0.083 -2.416 5.113) 5.655 ======================= Grid point 16 (12/78) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 1.047 -0.613 -0.000) 1.213 0.524 ( 17.893 -15.881 -0.000) 23.924 0.594 ( 14.258 -18.435 -0.000) 23.305 0.950 ( 28.297 -26.432 -0.000) 38.722 1.230 ( 3.629 -0.439 0.000) 3.655 1.283 ( 3.284 -6.141 -0.000) 6.964 2.518 ( -1.822 1.648 0.000) 2.457 2.733 ( -3.970 2.448 0.000) 4.664 2.775 ( 0.263 1.556 0.000) 1.578 2.811 ( 0.128 1.478 0.000) 1.484 2.866 ( -0.385 -2.034 -0.000) 2.070 3.148 ( -7.256 6.164 0.000) 9.520 3.381 ( -3.832 6.387 0.000) 7.448 3.565 ( -1.351 -1.005 -0.000) 1.684 3.694 ( -1.620 7.255 0.000) 7.434 3.812 ( -4.946 7.063 0.000) 8.622 4.200 ( 6.331 -1.929 0.000) 6.619 4.238 ( -5.225 -2.783 -0.000) 5.920 4.379 ( -4.001 -3.808 -0.000) 5.524 4.550 ( -2.222 -12.362 -0.000) 12.560 4.587 ( 17.295 4.481 0.000) 17.866 5.105 ( 0.542 -0.585 -0.000) 0.797 5.961 ( 3.084 6.218 0.000) 6.941 5.997 ( -2.401 1.094 -0.000) 2.639 6.112 ( 1.585 -2.642 -0.000) 3.081 6.155 ( -4.376 -2.850 -0.000) 5.222 6.240 ( 3.539 -2.463 -0.000) 4.312 6.498 ( -2.456 1.069 -0.000) 2.678 6.724 ( 1.374 -4.095 -0.000) 4.319 6.858 ( 0.599 -2.213 -0.000) 2.293 7.000 ( -2.518 1.731 0.000) 3.056 7.298 ( 4.321 -1.309 0.000) 4.515 7.380 ( 3.727 -6.240 -0.000) 7.268 7.487 ( -0.054 0.095 0.000) 0.110 7.532 ( 1.593 -0.359 0.000) 1.633 7.876 ( -0.867 0.900 0.000) 1.250 8.121 ( -4.553 4.323 0.000) 6.278 8.509 ( 0.673 -1.227 -0.000) 1.400 8.642 ( -3.208 4.112 0.000) 5.215 8.703 ( -1.845 5.543 0.000) 5.842 8.913 ( 0.465 -2.170 -0.000) 2.219 9.003 ( 0.922 -0.827 -0.000) 1.239 ======================= Grid point 18 (13/78) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( -2.794 -2.454 0.356) 3.736 1.060 ( 2.573 2.020 3.992) 5.162 1.103 ( 4.024 2.588 2.169) 5.253 1.348 ( 5.829 2.049 12.226) 13.699 1.518 ( 9.377 8.452 14.131) 18.948 2.236 ( -0.909 -0.229 -4.911) 4.999 2.382 ( 13.312 3.450 14.046) 19.657 2.649 ( -3.417 0.772 -1.348) 3.754 2.762 ( -2.398 -2.706 0.159) 3.619 2.815 ( -1.083 -2.009 -0.542) 2.345 2.934 ( 1.956 1.443 0.791) 2.556 3.138 ( -5.657 -2.791 7.047) 9.458 3.220 ( -4.976 -2.254 -2.638) 6.066 3.383 ( -1.061 -5.296 -0.281) 5.408 3.637 ( -6.713 -1.131 0.251) 6.813 3.907 ( -0.961 -3.095 3.834) 5.020 4.040 ( -1.647 3.330 -8.158) 8.964 4.153 ( 1.833 -1.025 -1.714) 2.710 4.337 ( -0.872 5.000 -4.616) 6.861 4.502 ( 5.407 2.928 0.697) 6.188 4.819 ( 7.540 1.009 1.811) 7.819 5.183 ( -1.665 -0.524 2.663) 3.184 5.657 ( -5.166 -0.523 -3.577) 6.305 5.813 ( 3.436 -2.331 -2.238) 4.717 6.079 ( -0.225 -0.544 -0.513) 0.781 6.134 ( 1.539 1.793 -1.630) 2.870 6.237 ( 3.150 2.523 4.010) 5.689 6.519 ( -6.585 -4.150 -2.529) 8.184 6.778 ( 0.456 -2.115 -0.001) 2.163 6.904 ( 0.142 3.789 -1.633) 4.128 7.027 ( 4.827 2.758 1.695) 5.812 7.299 ( 4.627 2.490 -7.448) 9.115 7.482 ( -2.704 1.052 4.297) 5.185 7.659 ( 3.847 1.171 4.815) 6.273 7.703 ( 7.327 -0.434 3.877) 8.301 7.972 ( -3.683 1.345 1.341) 4.144 8.111 ( -3.533 -1.931 4.197) 5.816 8.379 ( 2.725 0.053 -6.466) 7.017 8.562 ( -5.361 -4.955 0.138) 7.302 8.725 ( -2.135 2.274 -3.082) 4.385 8.835 ( -0.624 0.743 -3.747) 3.871 8.906 ( -1.423 -2.313 1.324) 3.021 ======================= Grid point 19 (14/78) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( -2.720 -2.733 0.486) 3.886 1.103 ( 0.672 0.438 1.364) 1.582 1.129 ( 0.711 0.149 -0.354) 0.809 1.643 ( 4.428 9.024 13.532) 16.857 1.837 ( 10.816 5.536 12.857) 17.690 2.143 ( -2.026 -0.755 -5.659) 6.057 2.403 ( -1.191 -2.671 -4.978) 5.773 2.579 ( -4.286 -4.893 -6.114) 8.928 2.648 ( -6.264 -1.373 -2.847) 7.016 2.847 ( 1.446 -2.811 -1.158) 3.366 3.075 ( -1.313 1.348 5.524) 5.836 3.131 ( -3.488 -5.270 0.326) 6.328 3.256 ( 3.018 3.151 9.361) 10.328 3.364 ( 1.859 2.948 3.962) 5.277 3.627 ( -3.125 -0.810 -1.186) 3.439 3.839 ( -0.716 -4.808 -1.694) 5.148 3.978 ( -0.866 -1.303 -5.570) 5.786 4.108 ( -0.615 1.151 -1.612) 2.074 4.354 ( -0.717 2.229 -1.080) 2.578 4.568 ( 6.610 3.108 1.877) 7.542 4.873 ( 2.759 3.253 0.705) 4.323 5.210 ( -1.965 -2.011 3.636) 4.596 5.610 ( -3.154 -3.049 0.856) 4.470 5.791 ( 0.326 -0.177 1.968) 2.003 6.059 ( -0.297 -1.051 -0.357) 1.149 6.162 ( -1.006 3.758 -0.611) 3.938 6.345 ( 1.460 1.710 4.629) 5.146 6.403 ( -1.297 -4.363 -2.758) 5.322 6.763 ( -0.456 -0.821 0.484) 1.056 6.866 ( 1.693 -1.502 -2.577) 3.429 7.150 ( 4.576 6.615 3.693) 8.851 7.254 ( 3.820 5.237 -7.316) 9.775 7.522 ( -0.815 -0.090 -0.653) 1.048 7.704 ( 1.868 -1.174 2.546) 3.369 7.765 ( 1.902 2.840 1.364) 3.680 8.015 ( 0.109 0.496 1.989) 2.052 8.148 ( -2.381 -0.287 2.783) 3.674 8.299 ( 3.529 0.829 -4.792) 6.009 8.504 ( -4.819 -3.882 0.522) 6.210 8.674 ( -1.637 -1.240 -3.846) 4.360 8.795 ( 0.499 -0.239 -2.405) 2.468 8.893 ( -1.478 -1.044 0.799) 1.978 ======================= Grid point 20 (15/78) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( -3.321 -2.226 0.874) 4.092 1.120 ( 0.651 -0.145 -0.238) 0.708 1.128 ( 0.254 0.475 0.711) 0.892 1.879 ( 6.444 -3.224 1.516) 7.363 1.971 ( 5.246 -1.969 -2.101) 5.984 2.056 ( 0.664 0.181 4.055) 4.113 2.323 ( -4.735 1.409 -2.831) 5.694 2.501 ( 0.069 4.576 0.719) 4.633 2.626 ( -8.142 1.483 -1.026) 8.339 2.765 ( -3.942 -3.400 -1.958) 5.562 3.037 ( -0.954 -5.956 -0.147) 6.033 3.087 ( -2.267 -0.204 -2.583) 3.443 3.282 ( 0.302 -1.093 -2.847) 3.064 3.486 ( -0.628 -0.776 -3.497) 3.636 3.631 ( 4.377 0.873 -2.160) 4.959 3.793 ( -2.563 -9.492 -0.352) 9.838 3.850 ( 4.221 5.071 2.801) 7.168 4.182 ( -5.234 5.480 3.180) 8.218 4.353 ( 0.632 -1.208 -0.056) 1.364 4.640 ( 8.283 1.265 3.190) 8.966 4.934 ( 0.283 3.230 1.323) 3.502 5.223 ( -2.374 -4.021 3.472) 5.819 5.603 ( -0.445 -3.041 4.701) 5.616 5.833 ( -5.612 0.111 2.248) 6.047 6.049 ( -0.189 -0.324 1.440) 1.488 6.214 ( -1.319 1.870 1.675) 2.836 6.333 ( 4.862 -1.529 1.076) 5.209 6.413 ( 0.236 -0.333 1.713) 1.761 6.734 ( -2.211 -0.596 -2.904) 3.698 6.868 ( 1.775 1.547 2.871) 3.713 7.216 ( 4.555 2.289 -4.934) 7.094 7.303 ( 3.131 6.719 2.342) 7.774 7.463 ( 1.765 -2.177 -3.886) 4.792 7.741 ( -4.493 1.664 1.722) 5.092 7.782 ( 2.219 1.099 -3.386) 4.195 8.022 ( 3.306 -1.939 0.106) 3.834 8.172 ( -1.373 3.609 -2.643) 4.679 8.266 ( 2.383 -0.624 -1.851) 3.081 8.438 ( -3.762 -5.376 0.064) 6.562 8.612 ( -1.474 0.654 -2.745) 3.184 8.788 ( 1.590 1.213 0.819) 2.161 8.901 ( -1.669 -0.471 2.169) 2.777 ======================= Grid point 21 (16/78) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( -3.822 -1.233 0.445) 4.041 1.107 ( 0.783 -1.120 -0.324) 1.404 1.149 ( 0.319 0.967 0.484) 1.128 1.654 ( 7.650 -13.815 -7.820) 17.622 1.757 ( 6.016 -9.979 -7.852) 14.051 2.222 ( -1.524 3.947 4.871) 6.452 2.393 ( -0.984 7.984 2.306) 8.368 2.604 ( -1.694 2.296 -0.457) 2.889 2.668 ( -2.399 2.387 0.510) 3.423 2.740 ( -6.827 2.233 2.540) 7.619 2.944 ( -1.041 -3.946 -2.478) 4.774 3.023 ( 2.256 -1.299 -6.068) 6.603 3.177 ( -1.746 -2.553 -5.143) 6.001 3.387 ( 3.648 -11.843 -2.559) 12.653 3.466 ( -4.201 -0.503 -2.736) 5.038 3.731 ( -1.593 1.788 -3.063) 3.888 4.015 ( 2.728 6.231 2.841) 7.372 4.295 ( -8.751 3.612 -0.796) 9.501 4.353 ( 4.834 -1.082 5.385) 7.317 4.694 ( 9.838 0.070 2.946) 10.270 4.999 ( -0.933 0.208 2.545) 2.718 5.170 ( -2.837 -6.206 0.045) 6.824 5.659 ( 0.633 -0.519 6.359) 6.411 5.868 ( -5.889 -0.775 4.781) 7.625 6.086 ( -0.533 0.218 2.025) 2.105 6.264 ( 1.178 -0.204 3.454) 3.655 6.353 ( 5.244 -2.266 3.537) 6.719 6.419 ( 0.981 0.390 0.750) 1.295 6.695 ( -3.324 1.303 -2.658) 4.451 6.940 ( 0.990 1.912 1.939) 2.897 7.166 ( 3.932 -1.104 -3.435) 5.337 7.376 ( 0.707 0.880 -3.125) 3.323 7.427 ( 3.099 3.058 2.323) 4.935 7.704 ( 2.972 -1.659 -5.944) 6.849 7.783 ( -5.745 1.210 -0.349) 5.882 7.958 ( 3.228 -3.186 -2.967) 5.420 8.126 ( 2.270 -8.839 -2.877) 9.569 8.231 ( -1.276 7.448 -2.781) 8.052 8.424 ( -2.663 1.958 1.019) 3.459 8.597 ( -2.085 2.992 -3.936) 5.366 8.844 ( 1.867 2.210 2.651) 3.924 8.947 ( -1.311 -0.633 4.938) 5.148 ======================= Grid point 22 (17/78) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( -2.970 0.210 -0.415) 3.007 1.065 ( 1.984 -3.887 -1.057) 4.491 1.159 ( 0.513 -0.640 -0.646) 1.044 1.327 ( 9.419 -14.699 -5.726) 18.373 1.516 ( 11.363 -8.710 -4.738) 15.081 2.298 ( 5.489 -4.087 0.279) 6.849 2.482 ( 6.042 -13.292 -2.863) 14.879 2.539 ( -2.902 6.124 -0.424) 6.790 2.669 ( -2.933 2.619 0.404) 3.953 2.774 ( -0.567 2.885 -4.931) 5.741 2.896 ( -3.131 1.850 -1.222) 3.836 2.943 ( -3.791 -2.715 3.689) 5.946 3.184 ( -0.847 3.356 0.141) 3.464 3.219 ( -7.627 -0.167 -1.414) 7.759 3.517 ( -3.020 6.890 -0.237) 7.527 3.716 ( 1.702 2.286 -3.106) 4.216 4.108 ( -1.855 2.993 1.041) 3.672 4.312 ( -4.439 1.128 0.552) 4.613 4.411 ( 2.721 -0.786 1.782) 3.347 4.733 ( 11.901 0.536 2.103) 12.097 4.932 ( -2.028 -12.115 0.260) 12.286 5.114 ( -1.587 0.212 -0.855) 1.816 5.764 ( 0.700 2.505 5.705) 6.270 5.948 ( -2.803 0.027 5.476) 6.151 6.094 ( -1.465 -0.495 -0.011) 1.546 6.292 ( 3.505 -3.479 3.560) 6.088 6.357 ( 3.442 -3.194 3.136) 5.647 6.443 ( -0.008 0.783 -0.315) 0.844 6.699 ( -3.461 3.001 -1.217) 4.740 6.957 ( 0.810 -0.537 -0.889) 1.317 7.088 ( 3.391 -4.566 -0.947) 5.766 7.367 ( -1.941 1.873 -1.129) 2.924 7.501 ( 5.623 2.666 1.219) 6.342 7.585 ( 2.781 -2.894 -4.406) 5.960 7.700 ( -3.684 -8.261 -3.214) 9.599 7.916 ( -0.326 1.216 -0.662) 1.422 7.971 ( 3.873 -4.388 -2.626) 6.414 8.344 ( -2.427 10.380 -0.774) 10.688 8.478 ( -2.399 3.356 -0.036) 4.126 8.582 ( -2.992 2.701 -3.467) 5.316 8.912 ( 1.787 2.004 1.926) 3.304 9.005 ( -1.032 -1.444 4.378) 4.724 ======================= Grid point 23 (18/78) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( -0.837 1.092 0.000) 1.376 0.952 ( 7.650 -9.469 -0.000) 12.173 1.014 ( 13.316 -13.253 -0.000) 18.787 1.191 ( 0.586 -1.741 -0.000) 1.837 1.380 ( 11.090 -5.760 0.000) 12.497 1.939 ( 26.959 -27.644 -0.000) 38.613 2.451 ( -3.145 2.104 0.000) 3.784 2.613 ( -5.331 4.374 0.000) 6.896 2.736 ( -0.701 3.770 0.000) 3.835 2.774 ( -1.258 3.044 0.000) 3.293 2.873 ( -2.996 -3.051 -0.000) 4.276 2.977 ( -5.567 2.721 -0.000) 6.197 3.213 ( -4.284 5.739 0.000) 7.162 3.359 ( -6.261 11.461 0.000) 13.059 3.612 ( -7.334 4.721 0.000) 8.722 3.726 ( 6.080 3.173 0.000) 6.858 4.144 ( -5.421 0.727 -0.000) 5.470 4.337 ( -2.761 0.069 -0.000) 2.762 4.379 ( 3.203 -3.946 -0.000) 5.083 4.722 ( -1.294 -14.274 -0.000) 14.332 4.779 ( 14.837 2.986 0.000) 15.134 5.112 ( -0.438 0.224 -0.000) 0.492 5.880 ( 0.623 5.810 0.000) 5.843 5.986 ( 0.587 0.318 0.000) 0.667 6.097 ( -3.247 0.430 -0.000) 3.275 6.250 ( 3.435 -7.378 -0.000) 8.138 6.326 ( 1.901 -2.925 -0.000) 3.488 6.442 ( -1.587 0.643 -0.000) 1.713 6.734 ( -1.963 2.242 0.000) 2.980 6.920 ( -0.133 -3.039 -0.000) 3.042 7.006 ( 1.733 -5.199 -0.000) 5.480 7.380 ( 1.219 1.050 0.000) 1.609 7.478 ( 0.924 -5.112 -0.000) 5.194 7.552 ( 3.688 -5.588 -0.000) 6.695 7.569 ( 3.501 2.136 0.000) 4.101 7.878 ( 2.136 -2.090 -0.000) 2.988 7.979 ( -4.643 3.965 0.000) 6.106 8.491 ( -1.231 7.059 0.000) 7.166 8.508 ( -4.420 3.142 0.000) 5.423 8.598 ( -2.206 3.416 0.000) 4.067 8.943 ( 0.909 -0.339 0.000) 0.970 9.020 ( -0.711 -1.084 -0.000) 1.296 ======================= Grid point 24 (19/78) ======================= q-point: (-0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( -0.862 2.299 2.214) 3.306 0.840 ( 11.418 -10.863 6.201) 16.936 0.906 ( 19.417 -8.289 9.554) 23.173 1.170 ( 0.304 -1.042 0.485) 1.189 1.310 ( 5.950 -6.022 2.359) 8.788 1.734 ( 33.774 -13.718 16.372) 39.961 2.438 ( -2.084 1.250 -5.171) 5.714 2.675 ( -4.634 3.066 0.433) 5.574 2.766 ( -3.037 0.914 -0.857) 3.285 2.831 ( -1.081 0.373 2.246) 2.520 2.863 ( -1.768 0.380 3.290) 3.755 3.025 ( -6.758 3.962 -0.614) 7.858 3.291 ( -5.292 5.543 -2.593) 8.090 3.478 ( -3.155 7.018 -3.921) 8.636 3.672 ( -6.174 1.138 3.581) 7.228 3.797 ( 1.137 2.893 1.616) 3.503 4.111 ( -5.725 -1.563 -3.817) 7.056 4.270 ( 0.159 -3.003 -2.551) 3.944 4.341 ( 1.239 -4.267 1.502) 4.691 4.551 ( 3.518 -6.106 -1.289) 7.164 4.816 ( 14.706 1.995 -1.197) 14.889 5.125 ( 0.108 -0.009 1.491) 1.495 5.862 ( -3.181 1.244 -9.377) 9.980 5.974 ( 2.443 2.084 -5.348) 6.238 6.081 ( -1.574 -2.331 -0.620) 2.880 6.151 ( 3.210 -1.849 0.787) 3.787 6.293 ( 5.941 -0.908 -3.184) 6.802 6.482 ( -7.306 2.819 3.549) 8.598 6.756 ( 1.518 0.685 0.387) 1.710 6.873 ( 0.348 -3.729 0.934) 3.860 6.971 ( -1.456 -0.649 1.354) 2.091 7.382 ( 2.271 -5.777 3.694) 7.223 7.434 ( 0.776 1.674 -0.277) 1.866 7.528 ( 4.296 -1.066 1.410) 4.646 7.590 ( 7.319 -0.454 1.771) 7.544 7.887 ( -1.228 -0.586 3.327) 3.595 8.041 ( -6.436 2.921 1.114) 7.155 8.505 ( -1.453 0.333 -0.591) 1.604 8.600 ( -4.253 3.681 1.273) 5.767 8.681 ( -4.693 2.791 1.961) 5.801 8.898 ( -0.190 -2.542 -1.481) 2.948 8.979 ( 1.279 0.392 -4.610) 4.800 ======================= Grid point 26 (20/78) ======================= q-point: ( 0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( -1.484 -2.224 0.317) 2.692 1.105 ( 0.342 0.386 0.803) 0.955 1.129 ( -0.041 0.604 -0.272) 0.664 1.614 ( 4.909 4.824 8.758) 11.139 1.872 ( 7.941 6.733 13.858) 17.333 2.093 ( -5.233 -0.147 -7.499) 9.146 2.443 ( -1.502 -2.481 -2.432) 3.785 2.596 ( -2.174 -2.504 -6.011) 6.865 2.652 ( 1.570 -6.448 -3.549) 7.526 2.913 ( -1.681 -4.273 -0.050) 4.592 3.006 ( -1.032 4.023 3.124) 5.197 3.125 ( -4.715 -1.788 1.919) 5.395 3.286 ( 6.152 0.379 7.027) 9.347 3.390 ( 3.478 0.679 4.312) 5.581 3.587 ( -2.234 1.397 -0.097) 2.637 3.882 ( -4.413 1.401 -5.319) 7.052 3.910 ( -2.722 -5.291 -0.133) 5.952 4.119 ( -0.532 -1.981 -4.402) 4.857 4.285 ( 0.638 8.004 0.461) 8.042 4.581 ( 2.332 2.026 1.526) 3.446 4.924 ( 4.892 -0.114 0.476) 4.917 5.193 ( -2.573 -0.607 2.761) 3.823 5.562 ( -3.879 -0.033 0.397) 3.899 5.878 ( 4.072 -3.385 1.776) 5.585 6.059 ( -1.711 -0.986 0.019) 1.975 6.136 ( 2.177 -0.303 -1.130) 2.472 6.320 ( -0.759 2.088 1.985) 2.979 6.424 ( -1.542 -0.893 0.356) 1.817 6.785 ( 0.329 -1.684 0.080) 1.718 6.842 ( -2.440 3.795 -2.924) 5.376 7.101 ( 3.281 4.282 -1.737) 5.667 7.311 ( 5.697 -0.020 -1.256) 5.834 7.492 ( -1.169 0.510 1.437) 1.921 7.751 ( 0.784 1.257 1.105) 1.848 7.787 ( 1.698 -1.171 -1.641) 2.636 7.976 ( 1.253 1.879 1.825) 2.904 8.145 ( 0.679 -0.619 3.572) 3.688 8.341 ( 1.479 0.273 -2.674) 3.068 8.494 ( -5.086 -4.917 0.359) 7.084 8.635 ( -2.286 1.873 -3.367) 4.480 8.781 ( -0.157 0.911 -1.525) 1.783 8.908 ( -0.256 -1.532 0.417) 1.608 ======================= Grid point 27 (21/78) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( -2.164 -3.341 0.887) 4.078 1.118 ( -0.024 0.472 0.089) 0.481 1.130 ( 0.039 0.250 0.036) 0.256 1.823 ( -1.200 7.990 3.994) 9.013 1.995 ( -5.828 3.146 -5.785) 8.794 2.157 ( 5.624 1.754 11.567) 12.981 2.320 ( 3.143 -8.207 -7.357) 11.461 2.440 ( -2.158 -0.485 -1.336) 2.584 2.574 ( -0.043 -2.108 -0.496) 2.166 2.800 ( -1.235 -5.777 -3.342) 6.787 3.035 ( -4.763 -0.756 -1.910) 5.188 3.098 ( -0.684 -2.533 -0.177) 2.630 3.280 ( -1.895 -0.644 -2.282) 3.036 3.527 ( 3.525 -2.661 -0.277) 4.425 3.605 ( -0.146 5.715 -1.979) 6.050 3.821 ( -1.906 0.489 0.209) 1.978 3.925 ( -4.024 1.224 3.857) 5.707 4.009 ( 1.268 -2.319 -3.960) 4.761 4.392 ( 2.224 1.536 2.929) 3.985 4.667 ( 1.651 5.378 2.933) 6.345 4.943 ( 4.210 -0.081 1.570) 4.494 5.219 ( -4.541 -2.241 3.302) 6.045 5.600 ( -3.480 -0.606 5.399) 6.452 5.833 ( 0.086 -5.637 1.742) 5.901 6.055 ( 0.311 -0.409 1.324) 1.420 6.155 ( -0.129 2.833 0.909) 2.978 6.378 ( 1.079 3.435 0.792) 3.686 6.433 ( -0.464 -2.672 3.956) 4.797 6.732 ( -0.917 -2.333 -3.041) 3.941 6.863 ( -0.084 1.511 1.026) 1.828 7.143 ( 1.603 8.522 -6.113) 10.609 7.335 ( 5.587 1.463 3.032) 6.523 7.508 ( 1.832 0.830 -1.742) 2.661 7.682 ( -2.499 -2.032 -3.556) 4.798 7.802 ( 1.907 0.685 -0.714) 2.148 8.025 ( -1.388 4.587 -2.423) 5.371 8.162 ( 2.536 -2.129 1.645) 3.697 8.310 ( 2.021 -0.736 -1.461) 2.600 8.447 ( -3.916 -3.070 0.500) 5.001 8.590 ( -0.494 0.062 -4.118) 4.148 8.792 ( 0.458 0.430 1.983) 2.080 8.896 ( -0.243 -1.078 1.221) 1.648 ======================= Grid point 28 (22/78) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( -3.339 -3.483 0.868) 4.902 1.122 ( 0.116 0.380 -0.287) 0.490 1.141 ( 0.441 0.563 0.410) 0.824 1.833 ( -3.635 -2.908 -5.687) 7.349 1.956 ( -1.295 -6.866 -7.148) 9.996 2.150 ( 4.149 3.445 1.920) 5.724 2.292 ( 1.113 2.927 2.968) 4.315 2.519 ( -2.667 2.914 0.884) 4.048 2.599 ( 1.276 3.037 6.546) 7.328 2.686 ( -1.380 -3.931 -1.222) 4.341 2.959 ( -4.894 -1.964 -4.293) 6.800 3.049 ( 0.389 -2.525 -1.585) 3.006 3.222 ( 0.749 -1.097 -5.683) 5.836 3.401 ( -1.024 -2.943 -4.355) 5.355 3.631 ( -1.251 1.458 -2.036) 2.799 3.758 ( 2.944 -11.667 -3.546) 12.545 3.913 ( -7.147 4.642 0.030) 8.522 4.113 ( 0.750 6.674 2.444) 7.146 4.432 ( 2.852 -1.009 3.585) 4.691 4.794 ( 4.935 3.946 3.291) 7.124 4.968 ( 1.219 1.193 1.512) 2.279 5.202 ( -5.592 -5.383 1.333) 7.876 5.690 ( -0.226 -1.233 7.887) 7.986 5.804 ( -3.298 -2.781 4.384) 6.151 6.081 ( 0.469 0.325 1.775) 1.864 6.236 ( -0.389 4.011 2.867) 4.946 6.424 ( 1.105 -0.904 0.517) 1.518 6.468 ( 2.415 -0.646 5.988) 6.489 6.655 ( -1.141 -1.032 -3.344) 3.681 6.912 ( -0.352 1.977 1.811) 2.704 7.168 ( 1.523 5.502 -4.482) 7.259 7.412 ( 0.788 0.886 -1.679) 2.055 7.438 ( 5.486 -0.626 -1.103) 5.630 7.652 ( -3.930 2.671 -2.506) 5.372 7.770 ( 1.828 0.033 -3.437) 3.893 8.032 ( -1.136 2.349 -4.000) 4.776 8.136 ( 3.403 -1.965 -0.457) 3.956 8.288 ( 1.982 -1.264 -1.042) 2.572 8.380 ( -4.633 -4.268 -0.158) 6.301 8.535 ( 0.405 1.604 -5.133) 5.393 8.851 ( 2.093 0.894 3.814) 4.442 8.927 ( -1.323 0.302 3.975) 4.200 ======================= Grid point 30 (23/78) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( -3.533 -1.351 0.210) 3.789 1.117 ( 0.837 -0.875 -0.124) 1.217 1.154 ( 0.144 0.616 0.000) 0.632 1.642 ( 5.311 -9.797 -5.532) 12.442 1.751 ( 3.302 -6.387 -4.457) 8.460 2.272 ( 0.193 4.220 4.261) 6.000 2.374 ( -2.219 4.863 -1.114) 5.461 2.562 ( -3.123 4.231 -0.003) 5.259 2.645 ( -3.818 -1.667 1.972) 4.609 2.756 ( 2.361 2.067 3.076) 4.394 2.885 ( -2.103 -1.294 -1.497) 2.887 2.979 ( -1.253 -2.895 -2.742) 4.180 3.091 ( 2.437 -0.640 -5.263) 5.836 3.362 ( -0.718 -1.093 -1.897) 2.304 3.461 ( 6.086 -13.516 -1.098) 14.863 3.677 ( -1.485 4.772 -2.246) 5.479 3.982 ( -10.326 4.049 -0.113) 11.092 4.193 ( -0.575 3.677 -0.629) 3.774 4.478 ( 3.116 -0.211 2.883) 4.251 4.866 ( 8.183 1.886 1.747) 8.578 5.014 ( -0.576 0.061 0.975) 1.134 5.104 ( -4.974 -6.613 -0.693) 8.303 5.774 ( 2.353 -0.507 5.674) 6.163 5.880 ( -4.377 0.828 6.017) 7.486 6.096 ( 0.024 -0.682 0.287) 0.740 6.340 ( 1.644 3.217 3.206) 4.830 6.392 ( -1.312 -3.671 0.600) 3.945 6.542 ( 5.705 -2.465 4.585) 7.723 6.614 ( -1.891 2.212 -2.490) 3.830 6.957 ( -0.743 0.824 0.592) 1.257 7.169 ( 2.309 0.204 -1.527) 2.776 7.317 ( -1.529 -0.375 -3.797) 4.111 7.493 ( 2.086 2.965 -0.209) 3.631 7.639 ( -1.753 1.718 -3.702) 4.441 7.729 ( 1.021 -1.986 -1.002) 2.448 7.957 ( 2.309 -4.744 -2.458) 5.821 8.142 ( 1.829 0.679 -0.180) 1.960 8.199 ( 2.412 -1.406 -1.849) 3.349 8.389 ( -4.887 2.062 0.525) 5.331 8.494 ( -1.409 3.161 -4.265) 5.492 8.911 ( 1.779 1.305 2.175) 3.098 8.998 ( -1.263 0.038 3.989) 4.185 ======================= Grid point 31 (24/78) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( -1.520 2.020 0.000) 2.528 1.088 ( 1.896 -2.896 -0.000) 3.461 1.156 ( -0.025 -0.164 -0.000) 0.166 1.443 ( 11.950 -10.826 -0.000) 16.124 1.637 ( 8.758 -5.041 -0.000) 10.105 2.365 ( -1.142 2.485 0.000) 2.735 2.412 ( -5.450 2.219 -0.000) 5.884 2.617 ( 4.244 -9.713 -0.000) 10.599 2.647 ( -4.233 5.188 0.000) 6.696 2.683 ( 1.461 -0.889 -0.000) 1.710 2.888 ( 1.634 0.349 0.000) 1.671 2.937 ( -0.358 -2.806 -0.000) 2.829 3.106 ( -3.017 4.935 0.000) 5.784 3.221 ( 6.933 -2.599 0.000) 7.404 3.447 ( -5.555 3.701 0.000) 6.675 3.739 ( 2.973 5.074 0.000) 5.881 4.024 ( -10.084 1.769 -0.000) 10.238 4.238 ( -3.382 3.038 0.000) 4.546 4.484 ( 3.174 -1.908 -0.000) 3.703 4.902 ( -0.630 -10.573 -0.000) 10.591 4.923 ( 9.544 2.003 0.000) 9.752 5.082 ( -1.542 1.598 0.000) 2.220 5.836 ( 1.797 2.310 0.000) 2.927 5.951 ( -3.196 2.151 0.000) 3.852 6.079 ( 0.544 -1.104 -0.000) 1.231 6.347 ( -3.397 -3.607 -0.000) 4.954 6.388 ( 3.639 -1.527 0.000) 3.946 6.500 ( 4.193 -4.085 -0.000) 5.854 6.654 ( -1.061 3.643 0.000) 3.794 6.947 ( -0.798 -1.900 -0.000) 2.061 7.127 ( 2.200 -4.890 -0.000) 5.363 7.313 ( -2.450 3.276 0.000) 4.091 7.529 ( -1.106 2.188 0.000) 2.452 7.614 ( -3.048 -2.487 -0.000) 3.934 7.652 ( 6.616 -4.291 -0.000) 7.886 7.895 ( -0.233 -0.782 -0.000) 0.816 8.054 ( 8.950 -6.699 -0.000) 11.180 8.303 ( -3.663 10.395 0.000) 11.022 8.410 ( -5.417 1.456 -0.000) 5.609 8.522 ( -1.864 3.771 0.000) 4.206 8.948 ( 0.934 1.298 0.000) 1.600 9.019 ( -1.571 -1.401 -0.000) 2.104 ======================= Grid point 32 (25/78) ======================= q-point: (-0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( -0.018 2.991 0.295) 3.006 1.045 ( 3.686 -3.705 1.425) 5.416 1.154 ( -0.071 -0.429 0.087) 0.444 1.333 ( 15.954 -9.780 6.280) 19.739 1.570 ( 11.329 -8.309 3.244) 14.419 2.333 ( 6.410 -6.283 2.754) 9.388 2.394 ( 2.118 -2.621 0.192) 3.375 2.567 ( -0.713 2.324 1.223) 2.721 2.697 ( 0.253 1.131 0.187) 1.174 2.749 ( -6.263 2.570 1.468) 6.928 2.840 ( -2.307 -0.665 -1.145) 2.660 2.930 ( 1.491 0.524 2.763) 3.183 3.176 ( -0.773 3.108 0.262) 3.213 3.306 ( 1.883 10.120 -1.512) 10.404 3.528 ( -6.851 4.223 3.681) 8.850 3.803 ( 3.452 3.240 -0.232) 4.740 4.027 ( -8.512 -1.393 -0.382) 8.634 4.251 ( -4.318 0.111 -2.558) 5.020 4.445 ( 2.927 -2.748 0.186) 4.019 4.717 ( 1.578 -10.741 -1.479) 10.957 4.966 ( 10.441 3.346 -0.961) 11.006 5.113 ( -0.114 1.341 0.902) 1.620 5.804 ( -0.395 2.020 -8.607) 8.850 5.956 ( -0.089 3.917 -5.716) 6.930 6.080 ( -0.006 -0.541 1.337) 1.442 6.245 ( -0.410 -3.949 -2.738) 4.823 6.357 ( 0.811 -3.257 2.439) 4.149 6.448 ( 3.590 -1.917 -3.157) 5.151 6.715 ( -1.435 3.835 0.478) 4.123 6.914 ( -1.465 -2.773 0.341) 3.154 7.036 ( 1.165 -6.828 1.341) 7.055 7.388 ( -1.119 2.620 2.035) 3.501 7.511 ( 1.016 -5.711 2.627) 6.368 7.571 ( -1.144 -1.676 1.057) 2.289 7.690 ( 6.731 3.275 2.308) 7.833 7.905 ( -2.026 0.094 1.099) 2.307 7.986 ( 6.263 -4.007 2.574) 7.869 8.413 ( -5.072 5.302 -0.779) 7.378 8.485 ( -4.261 4.712 2.128) 6.699 8.578 ( -3.238 1.699 2.058) 4.196 8.934 ( 0.161 -2.108 -2.355) 3.165 8.970 ( -1.069 0.670 -3.942) 4.139 ======================= Grid point 33 (26/78) ======================= q-point: (-0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( -0.605 2.367 0.439) 2.482 1.033 ( 4.923 -2.210 3.262) 6.306 1.137 ( 0.201 -0.861 -0.856) 1.230 1.362 ( 16.090 -3.923 11.798) 20.334 1.496 ( 9.968 -9.321 6.196) 14.988 2.331 ( -0.177 0.114 -5.472) 5.476 2.402 ( 15.410 -3.032 14.256) 21.211 2.594 ( -6.264 0.141 -1.550) 6.454 2.683 ( -3.022 1.329 -0.751) 3.386 2.812 ( -0.729 3.213 1.351) 3.561 2.879 ( -2.754 0.733 2.660) 3.898 3.008 ( -0.192 1.373 5.225) 5.406 3.193 ( -0.880 2.125 -2.468) 3.373 3.405 ( -0.227 5.841 -2.020) 6.184 3.653 ( -4.879 0.909 4.768) 6.882 3.819 ( -0.133 1.439 -0.957) 1.733 3.980 ( -5.206 -1.613 -1.592) 5.678 4.199 ( -2.563 1.164 -3.675) 4.629 4.372 ( 1.332 -6.654 -1.896) 7.046 4.587 ( 3.668 -3.190 -1.414) 5.063 4.979 ( 9.331 1.042 -2.110) 9.623 5.140 ( -0.200 0.468 1.012) 1.133 5.682 ( -2.146 0.190 -8.696) 8.959 5.919 ( 2.598 3.385 -5.724) 7.140 6.065 ( 0.131 -1.026 -0.376) 1.100 6.228 ( 2.282 -0.600 2.087) 3.151 6.324 ( 5.180 -3.240 -4.124) 7.371 6.390 ( -6.695 1.641 0.506) 6.912 6.767 ( 0.202 3.232 -0.310) 3.253 6.866 ( -1.088 -2.907 -1.203) 3.328 7.013 ( 0.791 -1.887 4.138) 4.616 7.402 ( -1.083 -1.243 0.212) 1.663 7.491 ( 1.902 -4.431 2.027) 5.231 7.590 ( 1.415 0.757 3.493) 3.844 7.767 ( 7.365 3.011 1.456) 8.089 7.918 ( 0.338 -1.427 2.630) 3.011 8.019 ( -0.594 -0.639 5.155) 5.229 8.467 ( -0.772 2.457 -2.252) 3.421 8.526 ( -6.359 2.236 -1.069) 6.825 8.623 ( -5.755 -1.190 2.234) 6.287 8.860 ( -1.482 -0.830 -2.622) 3.124 8.932 ( 1.034 0.914 -3.263) 3.543 ======================= Grid point 36 (27/78) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( -0.404 -2.279 0.342) 2.340 1.104 ( -1.374 0.427 -0.869) 1.681 1.122 ( 0.069 0.328 0.507) 0.607 1.661 ( -5.572 6.830 -2.598) 9.189 1.784 ( -12.688 3.653 -10.177) 16.671 2.188 ( 4.166 2.055 10.602) 11.575 2.454 ( 4.548 -0.719 1.108) 4.736 2.532 ( 3.360 -5.635 -2.832) 7.146 2.657 ( 3.756 -6.053 -1.838) 7.357 2.870 ( -0.993 -4.472 -1.276) 4.756 2.967 ( -2.974 3.128 -4.321) 6.108 3.087 ( -0.998 0.566 -1.927) 2.242 3.267 ( -5.890 -2.573 -4.068) 7.607 3.442 ( -5.334 4.150 -4.237) 7.977 3.614 ( 4.517 2.015 3.216) 5.900 3.807 ( -1.240 -6.996 -0.794) 7.149 3.902 ( 3.468 2.420 1.240) 4.407 4.106 ( 2.023 -3.654 2.257) 4.747 4.332 ( 0.695 8.391 3.175) 8.998 4.608 ( -1.414 1.823 1.302) 2.649 4.995 ( 0.889 -0.055 2.910) 3.043 5.173 ( -3.600 -0.896 0.777) 3.790 5.567 ( -0.688 -0.046 5.064) 5.110 5.910 ( -2.375 -4.553 1.332) 5.305 6.059 ( -0.321 0.025 1.302) 1.341 6.194 ( 6.149 -2.260 0.726) 6.592 6.309 ( -1.898 4.037 1.636) 4.752 6.411 ( -3.504 1.136 -0.312) 3.697 6.768 ( -0.273 -2.809 -0.748) 2.919 6.825 ( 0.650 2.668 1.744) 3.253 7.080 ( 0.969 2.785 -4.572) 5.441 7.379 ( 1.763 0.367 1.319) 2.232 7.502 ( 1.625 3.356 -0.584) 3.774 7.683 ( -2.037 -1.389 -4.804) 5.400 7.806 ( -0.682 -0.407 0.879) 1.185 7.974 ( -0.232 -0.166 -2.490) 2.507 8.153 ( -4.839 2.041 -3.545) 6.336 8.376 ( 4.213 -1.841 3.654) 5.873 8.451 ( 1.169 -1.315 -0.367) 1.797 8.596 ( 1.922 0.381 -1.934) 2.754 8.796 ( 1.126 0.472 2.343) 2.642 8.913 ( -0.171 -1.076 0.856) 1.386 ======================= Grid point 37 (28/78) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( -1.175 -3.747 0.512) 3.960 1.100 ( -1.545 1.137 -0.882) 2.111 1.140 ( 0.440 0.543 0.628) 0.940 1.668 ( -12.909 5.697 -7.460) 15.961 1.796 ( -10.650 8.458 -4.563) 14.345 2.282 ( 3.333 -3.915 1.103) 5.259 2.378 ( 6.747 -4.756 0.188) 8.257 2.503 ( 5.068 1.376 3.142) 6.120 2.626 ( 2.722 -1.867 4.362) 5.470 2.767 ( 2.469 -4.499 -1.662) 5.395 2.901 ( -4.223 0.333 -7.290) 8.432 3.062 ( -2.363 2.114 -4.627) 5.609 3.205 ( -4.901 -2.612 0.102) 5.554 3.414 ( -9.343 2.185 -5.092) 10.862 3.528 ( 1.519 -6.561 -5.137) 8.470 3.800 ( -1.199 -0.958 3.824) 4.121 3.939 ( 5.175 0.537 -2.884) 5.949 4.125 ( 5.544 0.188 4.969) 7.447 4.453 ( 0.193 1.909 2.036) 2.798 4.709 ( -1.328 7.957 2.822) 8.546 5.015 ( 1.278 -1.824 1.322) 2.590 5.164 ( -6.350 -2.541 0.936) 6.903 5.673 ( -1.187 -0.067 8.977) 9.056 5.869 ( -0.466 -6.320 5.003) 8.073 6.087 ( 0.501 0.793 0.497) 1.062 6.188 ( 2.256 1.532 1.579) 3.151 6.402 ( -0.363 4.174 -0.493) 4.219 6.447 ( -4.685 1.324 4.444) 6.592 6.699 ( 1.249 -3.989 -0.889) 4.273 6.887 ( 1.074 2.154 0.987) 2.601 7.083 ( 0.390 6.694 -4.114) 7.867 7.403 ( 1.072 1.429 -0.826) 1.968 7.538 ( 4.319 0.214 -1.214) 4.492 7.585 ( -1.818 0.526 -3.930) 4.362 7.784 ( -1.343 -1.485 -2.331) 3.073 7.940 ( -1.840 2.385 -3.853) 4.891 8.145 ( -7.610 3.379 -2.055) 8.577 8.329 ( 5.066 -5.462 -0.153) 7.451 8.444 ( 2.984 -3.128 -0.370) 4.339 8.562 ( 3.393 0.271 -3.127) 4.622 8.863 ( 1.162 1.343 5.166) 5.462 8.919 ( -0.075 -1.035 2.238) 2.467 ======================= Grid point 38 (29/78) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( -1.295 -3.783 0.317) 4.011 1.112 ( -0.889 1.440 -0.330) 1.725 1.152 ( 0.421 0.352 0.173) 0.575 1.657 ( -10.274 4.388 -4.670) 12.108 1.778 ( -6.395 -0.563 -4.974) 8.121 2.266 ( 5.948 0.994 2.364) 6.477 2.365 ( 3.318 -1.170 1.377) 3.778 2.527 ( 3.173 -0.559 0.493) 3.259 2.643 ( 0.545 -2.615 0.362) 2.696 2.781 ( 3.204 1.788 5.024) 6.221 2.817 ( -3.137 1.878 -4.190) 5.560 3.004 ( -2.296 -2.944 -2.668) 4.588 3.147 ( -1.836 -2.703 -3.604) 4.865 3.374 ( 2.108 -2.128 -1.342) 3.282 3.434 ( -14.140 6.802 -3.692) 16.120 3.773 ( -0.169 -8.790 -0.714) 8.821 3.878 ( 7.287 -1.181 -0.567) 7.404 4.188 ( 3.485 0.996 0.831) 3.719 4.495 ( -0.097 1.023 1.836) 2.104 4.872 ( 1.394 8.286 1.569) 8.547 5.002 ( 0.043 -1.073 0.735) 1.301 5.112 ( -6.134 -5.046 -0.309) 7.949 5.800 ( -1.325 -0.103 7.424) 7.543 5.869 ( 1.673 -3.991 4.959) 6.581 6.096 ( -0.569 0.344 0.059) 0.667 6.285 ( 1.342 5.284 2.775) 6.117 6.422 ( -1.536 -0.696 0.332) 1.718 6.534 ( -1.932 3.080 1.508) 3.936 6.643 ( 0.948 -2.944 0.698) 3.171 6.929 ( 0.761 2.085 0.753) 2.344 7.143 ( 0.522 5.699 -1.310) 5.871 7.339 ( -0.472 -3.319 -4.835) 5.883 7.506 ( 2.776 -0.124 -0.308) 2.796 7.596 ( 1.344 2.825 -2.379) 3.930 7.732 ( -1.634 0.691 -2.028) 2.694 7.936 ( -3.201 3.653 -2.598) 5.508 8.189 ( -3.978 1.055 0.635) 4.164 8.244 ( -0.143 -3.321 -0.625) 3.382 8.350 ( 4.453 -4.391 -2.338) 6.676 8.508 ( 3.039 -1.641 -2.829) 4.465 8.932 ( 1.372 -0.756 2.344) 2.819 8.972 ( -0.159 1.806 3.885) 4.288 ======================= Grid point 39 (30/78) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( 0.000 -0.000 -0.000) 0.000 1.123 ( 0.000 -0.000 0.000) 0.000 1.156 ( 0.000 -0.000 -0.000) 0.000 1.651 ( 0.000 -0.000 -0.000) 0.000 1.727 ( 0.000 -0.000 -0.000) 0.000 2.303 ( 0.000 -0.000 0.000) 0.000 2.369 ( 0.000 -0.000 -0.000) 0.000 2.524 ( -0.000 -0.000 -0.000) 0.000 2.627 ( 0.000 -0.000 -0.000) 0.000 2.817 ( -0.000 -0.000 -0.000) 0.000 2.840 ( 0.000 -0.000 -0.000) 0.000 2.947 ( 0.000 -0.000 0.000) 0.000 3.077 ( 0.000 -0.000 -0.000) 0.000 3.349 ( 0.000 -0.000 0.000) 0.000 3.571 ( -0.000 0.000 0.000) 0.000 3.585 ( 0.000 -0.000 -0.000) 0.000 3.873 ( 0.000 -0.000 -0.000) 0.000 4.195 ( 0.000 -0.000 -0.000) 0.000 4.522 ( 0.000 -0.000 0.000) 0.000 4.970 ( 0.000 -0.000 0.000) 0.000 5.011 ( 0.000 -0.000 -0.000) 0.000 5.034 ( -0.000 0.000 0.000) 0.000 5.852 ( -0.000 -0.000 -0.000) 0.000 5.885 ( 0.000 -0.000 0.000) 0.000 6.099 ( 0.000 -0.000 -0.000) 0.000 6.363 ( 0.000 -0.000 -0.000) 0.000 6.402 ( 0.000 0.000 0.000) 0.000 6.575 ( 0.000 0.000 0.000) 0.000 6.630 ( 0.000 -0.000 -0.000) 0.000 6.953 ( 0.000 -0.000 0.000) 0.000 7.183 ( 0.000 -0.000 -0.000) 0.000 7.262 ( 0.000 -0.000 -0.000) 0.000 7.498 ( 0.000 -0.000 -0.000) 0.000 7.593 ( 0.000 -0.000 -0.000) 0.000 7.738 ( 0.000 -0.000 -0.000) 0.000 7.959 ( 0.000 -0.000 -0.000) 0.000 8.140 ( 0.000 -0.000 -0.000) 0.000 8.280 ( 0.000 -0.000 0.000) 0.000 8.281 ( -0.000 0.000 -0.000) 0.000 8.462 ( 0.000 -0.000 0.000) 0.000 8.943 ( 0.000 -0.000 -0.000) 0.000 9.018 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 78 (31/78) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( -2.558 -2.408 1.033) 3.662 1.034 ( 4.496 2.543 3.512) 6.246 1.139 ( 3.484 3.766 0.787) 5.190 1.262 ( 8.846 9.190 10.482) 16.510 1.493 ( 8.727 10.423 8.520) 16.044 2.246 ( 10.908 13.885 12.240) 21.485 2.357 ( 4.937 2.228 -1.543) 5.632 2.635 ( -3.782 -2.805 1.466) 4.932 2.708 ( -3.200 -3.257 -1.035) 4.681 2.816 ( -0.826 -3.935 -3.015) 5.025 2.912 ( -0.295 -2.235 2.678) 3.501 2.990 ( -4.050 -3.093 5.191) 7.274 3.208 ( -2.472 -3.757 -1.437) 4.721 3.298 ( -7.562 -3.497 -0.698) 8.360 3.643 ( -7.428 -0.826 1.069) 7.550 3.793 ( -1.756 -2.070 3.214) 4.207 4.095 ( 1.861 -3.403 -2.372) 4.547 4.252 ( 2.158 -0.069 -5.156) 5.590 4.395 ( 0.351 1.217 -0.529) 1.373 4.622 ( 7.770 5.976 -4.913) 10.964 4.829 ( 3.175 6.494 2.639) 7.696 5.145 ( -0.827 -0.780 1.640) 1.996 5.706 ( -2.636 -2.436 -6.837) 7.721 5.856 ( -0.722 -0.349 -6.600) 6.649 6.088 ( 0.659 -0.442 -1.013) 1.286 6.200 ( 2.304 3.458 -0.086) 4.156 6.273 ( 2.340 5.035 -2.435) 6.062 6.467 ( -2.182 -5.197 -0.368) 5.648 6.745 ( -1.358 -1.824 0.356) 2.301 6.933 ( 2.725 -0.931 -0.546) 2.930 7.039 ( 4.901 2.679 2.623) 6.171 7.410 ( -0.458 0.568 -0.437) 0.850 7.500 ( -1.178 6.955 -0.062) 7.054 7.582 ( 6.807 -0.444 4.108) 7.963 7.662 ( 3.098 3.108 4.703) 6.432 7.948 ( -0.078 -0.583 2.747) 2.809 8.022 ( -2.800 -1.599 3.822) 5.000 8.443 ( -2.427 -2.226 -3.090) 4.516 8.516 ( -5.492 -1.891 -1.443) 5.985 8.710 ( -3.223 -4.280 4.787) 7.184 8.886 ( 1.078 0.224 -3.476) 3.646 8.905 ( -0.190 0.107 -4.441) 4.447 ======================= Grid point 79 (32/78) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( -3.477 -1.529 0.158) 3.802 1.095 ( 1.379 1.392 1.502) 2.469 1.136 ( 0.787 -0.432 -0.790) 1.196 1.618 ( 7.199 12.219 11.409) 18.202 1.764 ( 10.158 7.256 9.310) 15.573 2.226 ( -0.689 -1.065 -7.084) 7.197 2.438 ( -4.793 -1.480 -2.691) 5.692 2.583 ( 0.473 -7.185 -3.935) 8.206 2.623 ( -7.286 -3.211 0.350) 7.970 2.799 ( -3.467 -1.602 0.417) 3.842 2.963 ( -2.328 -1.389 5.140) 5.811 3.098 ( 2.920 1.964 4.512) 5.722 3.192 ( 1.774 3.719 5.904) 7.200 3.344 ( -0.050 7.407 6.276) 9.708 3.668 ( -5.889 -0.722 3.120) 6.703 3.729 ( -1.970 -4.758 -3.704) 6.343 4.036 ( 5.505 -3.365 -1.741) 6.683 4.134 ( 0.623 -3.811 -3.805) 5.421 4.400 ( -0.923 1.378 -2.529) 3.025 4.629 ( 7.654 3.394 -2.861) 8.848 4.939 ( -0.751 5.389 -1.138) 5.559 5.151 ( -0.743 -1.123 1.624) 2.110 5.582 ( -0.490 -2.529 -4.075) 4.821 5.799 ( -4.219 1.362 -1.798) 4.784 6.070 ( 0.915 0.167 -1.541) 1.800 6.217 ( -2.105 -1.196 -0.926) 2.592 6.320 ( 1.412 2.982 -1.128) 3.487 6.406 ( 2.492 0.030 -0.561) 2.554 6.734 ( -1.922 -0.971 1.412) 2.575 6.881 ( 2.238 -1.702 -2.586) 3.820 7.137 ( 5.780 2.295 4.937) 7.940 7.404 ( 1.549 0.943 -2.540) 3.121 7.556 ( 0.712 1.906 -2.143) 2.955 7.633 ( 0.076 -0.634 4.660) 4.704 7.775 ( 0.496 3.131 2.755) 4.200 7.973 ( 1.846 0.525 2.855) 3.440 8.117 ( 1.163 3.581 5.211) 6.429 8.379 ( -2.156 -1.044 -3.342) 4.112 8.449 ( -4.335 -3.432 -1.830) 5.825 8.666 ( 0.502 -4.557 0.047) 4.585 8.822 ( 0.675 -1.676 -2.667) 3.221 8.879 ( -2.604 0.790 -1.244) 2.992 ======================= Grid point 80 (33/78) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( -3.873 0.011 -0.055) 3.873 1.119 ( 0.737 -0.452 -0.315) 0.920 1.129 ( 0.546 0.794 0.607) 1.139 1.807 ( 9.879 -3.239 -0.330) 10.401 1.994 ( 6.494 6.855 6.397) 11.405 2.055 ( -0.438 -3.346 -8.536) 9.178 2.388 ( -3.013 1.665 -1.917) 3.940 2.498 ( -5.698 -2.759 4.545) 7.793 2.605 ( -4.961 -1.074 2.040) 5.470 2.782 ( -7.087 2.207 -1.441) 7.561 2.969 ( -3.965 -0.158 -0.775) 4.043 3.109 ( -0.193 -0.415 0.181) 0.493 3.290 ( 1.524 0.932 0.777) 1.948 3.558 ( 2.724 -3.583 -6.202) 7.663 3.632 ( 4.309 -3.286 -0.384) 5.433 3.727 ( -4.465 6.771 3.323) 8.765 3.892 ( 4.696 0.557 -1.238) 4.889 4.135 ( 0.465 -1.990 6.605) 6.914 4.362 ( -1.235 -0.442 -2.799) 3.091 4.640 ( 6.668 1.164 -0.644) 6.799 4.955 ( -1.062 -0.094 -0.948) 1.427 5.163 ( -0.678 0.012 0.434) 0.805 5.532 ( -0.212 -0.206 0.422) 0.516 5.819 ( -6.624 0.497 0.353) 6.652 6.043 ( 0.385 -0.198 -0.859) 0.962 6.178 ( 0.370 -2.360 1.287) 2.714 6.336 ( 1.518 1.983 -1.378) 2.853 6.410 ( 1.044 -0.113 -0.458) 1.145 6.753 ( -2.289 0.072 0.331) 2.314 6.853 ( 1.733 1.047 1.181) 2.344 7.227 ( 7.876 0.126 3.248) 8.521 7.361 ( 0.551 -1.374 -1.456) 2.077 7.507 ( 1.669 -0.561 -4.038) 4.405 7.712 ( -4.451 1.386 4.107) 6.213 7.812 ( 1.767 -0.368 -0.639) 1.915 8.025 ( 4.484 1.712 0.361) 4.813 8.201 ( 0.794 -3.770 -0.717) 3.919 8.302 ( -1.805 1.823 -1.657) 3.054 8.402 ( -3.329 0.214 -0.898) 3.455 8.636 ( 0.882 0.298 1.176) 1.499 8.788 ( 0.417 -0.399 0.647) 0.867 8.873 ( -3.017 0.076 -0.458) 3.053 ======================= Grid point 82 (34/78) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( -3.440 1.582 -0.230) 3.793 1.099 ( 0.764 -1.137 -0.991) 1.691 1.147 ( 0.299 -0.035 0.845) 0.897 1.588 ( 10.211 -11.334 -10.115) 18.304 1.782 ( 7.347 -7.871 -12.352) 16.387 2.197 ( 0.217 3.383 6.224) 7.088 2.454 ( -0.509 2.724 2.559) 3.772 2.569 ( -8.062 1.614 4.550) 9.397 2.661 ( -2.747 2.261 3.497) 4.989 2.814 ( -4.951 3.390 -2.394) 6.461 2.956 ( -3.186 2.196 -3.579) 5.271 3.097 ( 2.757 -1.529 -4.734) 5.687 3.198 ( 3.690 -6.630 -8.001) 11.027 3.311 ( 0.053 -3.336 -5.289) 6.253 3.569 ( 0.474 4.255 -2.617) 5.018 3.793 ( -6.175 2.710 -1.163) 6.843 4.049 ( 3.907 4.073 4.446) 7.185 4.203 ( 0.672 -3.661 7.148) 8.059 4.352 ( -1.304 2.195 0.947) 2.723 4.640 ( 7.394 -2.514 2.120) 8.092 4.922 ( 0.035 -4.685 0.413) 4.703 5.154 ( -0.802 0.599 -1.611) 1.897 5.586 ( -0.768 2.316 4.267) 4.915 5.805 ( -4.459 -1.684 1.252) 4.928 6.067 ( 0.076 0.898 1.739) 1.958 6.191 ( 2.407 -1.179 3.392) 4.323 6.311 ( 1.926 -1.698 -2.150) 3.348 6.421 ( -0.489 1.160 1.620) 2.052 6.742 ( -2.385 0.734 -1.455) 2.889 6.917 ( -0.376 0.720 3.323) 3.420 7.171 ( 4.941 -5.064 -3.799) 8.031 7.385 ( 3.393 -1.151 4.882) 6.055 7.465 ( 2.305 3.141 -3.217) 5.053 7.725 ( -0.804 -3.446 -2.723) 4.465 7.774 ( -1.830 -2.795 -0.975) 3.480 7.986 ( 3.680 -1.739 -4.035) 5.731 8.082 ( 1.305 -2.048 -3.843) 4.546 8.365 ( -2.565 4.561 0.547) 5.261 8.428 ( -2.328 2.824 1.391) 3.915 8.689 ( -0.620 3.462 0.448) 3.545 8.827 ( 0.580 1.222 3.315) 3.580 8.872 ( -2.433 -0.726 1.179) 2.799 ======================= Grid point 85 (35/78) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 0.640 -0.317 0.000) 0.714 0.674 ( 21.031 0.860 0.000) 21.049 0.753 ( 23.704 0.522 0.000) 23.710 1.142 ( 6.337 -0.471 0.000) 6.354 1.232 ( 3.017 -1.770 -0.000) 3.498 1.522 ( 35.538 0.537 0.000) 35.543 2.496 ( -2.768 0.284 -0.000) 2.783 2.710 ( -3.883 2.190 0.000) 4.458 2.753 ( -2.853 -3.617 -0.000) 4.607 2.783 ( -2.806 -0.298 -0.000) 2.822 2.879 ( 1.026 2.440 0.000) 2.647 3.074 ( -7.526 1.070 -0.000) 7.602 3.389 ( -5.101 -0.938 -0.000) 5.186 3.505 ( -3.846 0.213 -0.000) 3.852 3.679 ( -5.262 -4.008 -0.000) 6.614 3.746 ( -5.865 -3.371 -0.000) 6.764 4.156 ( -0.980 4.374 0.000) 4.482 4.255 ( -2.154 -3.482 -0.000) 4.094 4.340 ( 2.614 9.201 0.000) 9.565 4.497 ( 4.222 -2.974 -0.000) 5.164 4.844 ( 14.205 -2.561 0.000) 14.434 5.114 ( 0.973 0.108 0.000) 0.979 5.901 ( -4.286 -4.788 -0.000) 6.427 6.028 ( 0.623 -2.345 -0.000) 2.426 6.088 ( 1.589 4.045 0.000) 4.346 6.167 ( 1.135 2.573 0.000) 2.812 6.321 ( 4.880 -1.385 0.000) 5.072 6.472 ( -4.068 2.341 0.000) 4.693 6.795 ( 5.817 5.517 0.000) 8.017 6.816 ( -0.751 -2.000 -0.000) 2.136 6.969 ( -3.323 1.104 -0.000) 3.501 7.297 ( 3.034 -1.370 0.000) 3.329 7.471 ( 4.923 1.590 0.000) 5.174 7.498 ( -1.367 0.517 -0.000) 1.462 7.560 ( 9.593 -2.260 0.000) 9.855 7.857 ( -1.892 0.015 -0.000) 1.892 8.059 ( -7.271 0.349 -0.000) 7.279 8.471 ( -3.316 -0.964 -0.000) 3.453 8.612 ( -3.444 -0.101 -0.000) 3.446 8.697 ( -4.664 -2.873 -0.000) 5.478 8.885 ( -0.457 1.128 0.000) 1.217 9.026 ( 1.491 0.326 0.000) 1.527 ======================= Grid point 88 (36/78) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( -2.942 -2.951 0.395) 4.186 1.123 ( 0.566 0.877 0.630) 1.219 1.136 ( 0.442 -0.096 -0.571) 0.728 1.877 ( 6.894 9.209 7.090) 13.513 1.997 ( 0.754 -0.530 6.606) 6.670 2.136 ( 4.158 2.462 -4.607) 6.677 2.313 ( -2.359 -5.153 -5.495) 7.894 2.486 ( -6.987 3.111 -0.932) 7.705 2.552 ( 0.879 -4.663 -2.219) 5.238 2.721 ( -5.343 -6.639 -0.467) 8.535 2.944 ( -4.637 -4.507 2.577) 6.961 3.098 ( -1.191 -0.936 -0.976) 1.802 3.322 ( 3.632 2.638 1.499) 4.732 3.541 ( 0.576 3.466 -0.174) 3.517 3.629 ( 0.978 2.812 4.384) 5.299 3.728 ( 1.196 -2.584 6.797) 7.369 4.005 ( 4.717 0.556 -8.868) 10.060 4.114 ( -2.819 2.639 -3.363) 5.121 4.324 ( -2.759 -3.474 1.706) 4.753 4.714 ( 5.297 4.565 0.322) 7.000 4.926 ( 0.041 0.205 0.296) 0.362 5.163 ( -1.017 -1.057 1.265) 1.937 5.539 ( -1.641 -1.356 0.500) 2.187 5.752 ( -2.187 -2.572 0.794) 3.468 6.049 ( 0.080 0.269 -0.892) 0.935 6.188 ( -0.127 1.388 -0.381) 1.445 6.333 ( -0.283 -1.823 1.797) 2.575 6.430 ( 2.107 2.376 -0.421) 3.204 6.734 ( -0.982 -1.044 0.132) 1.439 6.865 ( 0.114 -0.544 -0.929) 1.082 7.302 ( 5.440 3.601 4.564) 7.962 7.358 ( 1.238 3.919 -5.959) 7.239 7.527 ( -0.403 0.650 -0.256) 0.806 7.658 ( -2.047 -3.607 0.188) 4.151 7.826 ( 1.599 1.908 0.822) 2.621 8.085 ( 7.179 1.628 2.626) 7.815 8.159 ( -1.788 5.236 -0.015) 5.533 8.325 ( -0.579 -2.017 -1.730) 2.720 8.368 ( -4.441 -4.538 0.445) 6.365 8.649 ( 0.951 0.333 -2.557) 2.748 8.796 ( -0.793 0.381 -1.523) 1.759 8.839 ( -2.072 -2.709 1.860) 3.885 ======================= Grid point 89 (37/78) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( -3.656 -0.485 0.403) 3.710 1.124 ( 0.755 -0.507 -0.365) 0.980 1.144 ( 0.250 0.547 0.585) 0.839 1.888 ( 3.092 -5.906 -9.562) 11.657 1.924 ( 5.073 -6.357 -4.844) 9.467 2.169 ( 4.190 4.789 3.761) 7.391 2.358 ( -0.993 8.222 2.228) 8.576 2.462 ( -7.763 -5.077 3.245) 9.827 2.600 ( -1.688 4.049 4.081) 5.991 2.654 ( -4.850 0.701 -0.629) 4.941 2.907 ( -3.163 -2.862 0.344) 4.279 3.076 ( -2.068 0.882 -1.743) 2.845 3.315 ( 5.065 -1.733 -5.990) 8.033 3.466 ( -2.533 2.251 -5.179) 6.189 3.619 ( 8.786 -11.869 -9.781) 17.713 3.697 ( -2.570 1.225 1.948) 3.450 4.016 ( 0.097 5.629 -0.913) 5.704 4.190 ( -2.753 5.755 2.232) 6.759 4.313 ( -0.486 -3.449 5.883) 6.836 4.778 ( 7.841 0.270 3.214) 8.479 4.940 ( -2.408 -0.530 2.058) 3.212 5.148 ( -1.182 -1.500 -0.984) 2.149 5.571 ( -0.238 -0.601 5.648) 5.685 5.741 ( -4.423 -0.313 1.195) 4.592 6.062 ( 0.929 0.660 1.634) 1.992 6.223 ( 0.151 0.064 3.067) 3.072 6.338 ( -0.251 -1.524 2.602) 3.026 6.449 ( 3.286 0.326 0.473) 3.336 6.702 ( -1.556 0.198 -2.884) 3.283 6.892 ( -0.902 0.821 3.015) 3.252 7.285 ( 2.985 -1.088 -5.484) 6.338 7.431 ( 3.637 2.259 3.974) 5.841 7.462 ( 1.348 -0.030 -4.521) 4.718 7.675 ( -5.347 0.457 1.976) 5.719 7.817 ( 2.211 -0.997 -3.194) 4.011 8.084 ( 5.520 -1.538 -4.450) 7.255 8.182 ( 1.177 -1.696 -2.075) 2.928 8.258 ( -0.759 0.262 -1.656) 1.841 8.354 ( -4.315 1.617 1.592) 4.875 8.639 ( 0.603 2.602 -3.236) 4.196 8.817 ( 0.155 1.322 2.887) 3.179 8.847 ( -2.600 -1.777 4.066) 5.143 ======================= Grid point 90 (38/78) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( -2.212 2.411 0.063) 3.273 1.102 ( 1.360 -1.728 -0.757) 2.325 1.155 ( -0.454 -0.206 0.475) 0.689 1.606 ( 11.078 -10.633 -9.352) 17.979 1.749 ( 8.029 -5.341 -7.367) 12.135 2.277 ( 0.461 2.931 3.278) 4.421 2.437 ( -7.472 1.260 1.262) 7.682 2.542 ( -3.880 3.207 2.958) 5.839 2.644 ( -1.871 1.798 2.058) 3.312 2.754 ( -3.387 3.020 2.906) 5.388 2.875 ( -1.362 -0.164 -2.905) 3.212 3.032 ( 4.305 -2.801 -8.627) 10.040 3.160 ( 1.607 -0.189 -3.602) 3.948 3.304 ( 9.484 -8.300 -5.183) 13.627 3.492 ( -3.957 7.074 -4.169) 9.115 3.749 ( 0.041 2.658 0.985) 2.835 4.041 ( -6.964 1.514 -1.848) 7.363 4.227 ( -4.418 -1.006 1.424) 4.750 4.417 ( 3.408 1.795 4.886) 6.221 4.807 ( 4.978 -5.634 5.032) 9.046 4.942 ( 2.847 -1.638 0.207) 3.291 5.113 ( -1.062 0.973 -1.996) 2.462 5.667 ( 0.154 0.160 7.662) 7.665 5.810 ( -2.537 2.525 6.122) 7.091 6.090 ( 0.319 0.296 0.453) 0.629 6.252 ( -0.866 -3.016 3.488) 4.692 6.369 ( 3.440 -0.107 2.962) 4.540 6.453 ( 2.561 -2.293 1.459) 3.735 6.681 ( -2.225 2.248 -1.803) 3.641 6.935 ( -2.012 -0.851 1.895) 2.892 7.163 ( 2.359 -5.493 -3.565) 6.961 7.401 ( 0.709 1.716 -3.990) 4.401 7.526 ( 1.284 3.012 1.368) 3.549 7.664 ( -3.632 -4.828 -0.756) 6.089 7.727 ( 3.389 -0.973 -4.874) 6.016 7.957 ( 1.797 -2.860 -4.480) 5.611 8.094 ( 6.602 -4.705 -2.603) 8.515 8.305 ( -3.616 7.385 -0.964) 8.279 8.426 ( -3.439 3.835 1.422) 5.343 8.612 ( -2.837 2.313 -5.236) 6.389 8.890 ( 0.820 1.475 3.503) 3.888 8.903 ( -1.584 -1.499 6.070) 6.449 ======================= Grid point 92 (39/78) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 1.185 2.151 0.000) 2.456 0.968 ( 9.664 -4.231 0.000) 10.550 1.127 ( 13.228 -2.693 0.000) 13.499 1.180 ( 6.876 -3.952 -0.000) 7.931 1.409 ( 10.545 -9.376 -0.000) 14.110 2.112 ( 27.703 -8.755 0.000) 29.054 2.435 ( -3.172 1.745 0.000) 3.620 2.606 ( -3.269 3.416 0.000) 4.728 2.710 ( -6.645 0.212 -0.000) 6.648 2.780 ( -1.832 -3.547 -0.000) 3.992 2.816 ( -0.561 4.126 0.000) 4.164 2.955 ( -3.327 3.878 0.000) 5.110 3.259 ( -1.407 6.264 0.000) 6.420 3.471 ( -3.600 0.758 -0.000) 3.679 3.525 ( -4.944 7.110 0.000) 8.660 3.822 ( 2.622 -2.971 -0.000) 3.963 4.022 ( -8.990 0.984 -0.000) 9.044 4.279 ( -1.801 -0.043 -0.000) 1.802 4.366 ( 3.319 -4.482 -0.000) 5.577 4.606 ( 3.145 -5.130 -0.000) 6.017 5.021 ( 8.600 1.930 0.000) 8.814 5.128 ( 3.258 1.446 0.000) 3.564 5.906 ( -2.664 -1.624 -0.000) 3.120 6.052 ( -0.775 0.937 0.000) 1.217 6.063 ( 2.766 2.765 0.000) 3.911 6.196 ( 3.444 -3.261 -0.000) 4.743 6.324 ( -4.667 3.816 0.000) 6.029 6.437 ( 3.931 -3.649 -0.000) 5.363 6.763 ( 0.083 2.907 0.000) 2.908 6.879 ( -0.022 -0.855 -0.000) 0.855 6.934 ( -0.313 -4.239 -0.000) 4.250 7.389 ( 0.636 -4.397 -0.000) 4.443 7.429 ( 0.139 2.412 0.000) 2.416 7.537 ( 0.465 -1.997 -0.000) 2.050 7.733 ( 8.969 3.866 0.000) 9.767 7.876 ( 4.355 -3.521 -0.000) 5.600 7.938 ( -4.676 0.702 -0.000) 4.728 8.422 ( -7.061 -1.725 -0.000) 7.269 8.550 ( -2.219 4.093 0.000) 4.655 8.604 ( -5.174 2.539 -0.000) 5.764 8.904 ( -0.565 -3.629 -0.000) 3.673 9.019 ( -0.662 1.454 0.000) 1.598 ======================= Grid point 93 (40/78) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 0.427 -0.082 0.588) 0.731 0.966 ( 11.811 1.608 3.280) 12.364 1.127 ( 8.968 -0.731 1.159) 9.072 1.193 ( 10.980 1.162 6.979) 13.062 1.333 ( 9.094 -3.131 3.143) 10.118 2.132 ( 28.088 -0.422 11.027) 30.178 2.423 ( -1.450 0.727 -3.863) 4.190 2.622 ( -7.406 -0.721 -2.039) 7.715 2.696 ( -2.322 0.386 0.830) 2.496 2.787 ( -3.984 -1.154 4.579) 6.178 2.889 ( -0.863 3.520 0.933) 3.743 2.997 ( -1.712 1.484 -0.344) 2.292 3.287 ( -2.154 0.785 -4.856) 5.370 3.426 ( -5.603 -3.855 0.945) 6.866 3.621 ( -1.895 -1.159 -0.313) 2.243 3.733 ( -1.656 -6.350 4.442) 7.924 4.057 ( -7.225 4.967 -2.156) 9.029 4.255 ( 2.153 -0.230 -1.919) 2.893 4.371 ( 1.481 5.682 -1.587) 6.083 4.551 ( 2.891 -2.925 0.193) 4.117 5.010 ( 9.329 -1.456 -1.838) 9.619 5.140 ( 2.817 0.173 0.024) 2.822 5.791 ( -2.684 -2.803 -6.595) 7.652 6.025 ( 1.670 -1.594 -4.348) 4.923 6.081 ( 1.880 3.355 -1.785) 4.239 6.197 ( 3.665 1.086 -0.101) 3.824 6.335 ( 1.734 -3.835 -4.089) 5.868 6.425 ( -5.596 4.037 1.666) 7.099 6.796 ( -1.548 -0.371 0.917) 1.837 6.873 ( 2.962 2.446 -1.118) 4.001 6.957 ( -0.743 2.598 3.431) 4.367 7.357 ( 2.326 -0.771 1.417) 2.831 7.458 ( -1.610 -0.425 -0.785) 1.841 7.540 ( 1.020 0.270 3.761) 3.906 7.778 ( 15.262 0.116 1.656) 15.352 7.856 ( -1.021 -0.352 2.253) 2.499 7.966 ( -5.615 0.368 1.985) 5.968 8.424 ( -8.547 -3.077 4.877) 10.310 8.562 ( -2.692 -1.011 -2.392) 3.740 8.620 ( -4.132 0.399 0.215) 4.156 8.865 ( -1.763 -0.162 -0.611) 1.872 9.006 ( 0.724 0.878 -4.010) 4.169 ======================= Grid point 97 (41/78) ======================= q-point: ( 0.25 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( -0.484 -3.731 0.465) 3.791 1.125 ( -0.480 0.696 -0.499) 0.982 1.141 ( 0.376 0.660 0.522) 0.922 1.861 ( -4.887 4.668 -7.640) 10.200 1.965 ( -6.679 2.628 -5.441) 9.006 2.232 ( 1.255 6.017 6.813) 9.176 2.283 ( 6.618 -7.080 -1.591) 9.821 2.461 ( 2.548 -1.794 2.459) 3.969 2.562 ( 0.574 -0.053 2.167) 2.243 2.684 ( 0.836 -6.436 1.182) 6.596 2.914 ( -2.654 -3.797 0.198) 4.636 3.077 ( 0.886 -2.306 -1.284) 2.784 3.302 ( -1.762 5.614 -5.898) 8.331 3.505 ( 3.034 -6.521 -5.257) 8.909 3.618 ( -7.801 6.005 -7.551) 12.407 3.719 ( -5.248 -0.209 2.819) 5.961 4.006 ( 6.229 -2.537 -8.008) 10.457 4.100 ( 5.121 7.970 6.763) 11.640 4.371 ( -1.463 -5.096 5.778) 7.842 4.779 ( -0.146 7.539 3.346) 8.250 4.948 ( -0.370 -3.329 2.155) 3.983 5.144 ( -1.477 -0.713 -1.101) 1.975 5.568 ( -0.516 0.124 5.703) 5.728 5.739 ( -0.435 -4.209 1.227) 4.406 6.071 ( 0.805 0.002 1.775) 1.950 6.197 ( 0.525 2.405 1.638) 2.956 6.360 ( -2.094 -2.362 3.864) 4.990 6.455 ( 0.398 2.764 0.855) 2.920 6.698 ( 0.154 -1.131 -3.044) 3.251 6.880 ( 0.572 0.436 2.233) 2.346 7.257 ( -0.897 6.015 -5.885) 8.463 7.428 ( 1.704 2.750 2.069) 3.840 7.527 ( 1.511 -4.382 -1.956) 5.031 7.623 ( -0.511 0.566 0.349) 0.838 7.822 ( -0.931 1.297 -2.593) 3.045 8.070 ( -2.966 5.856 -4.835) 8.153 8.206 ( 0.686 0.949 -1.280) 1.734 8.268 ( -0.202 -2.710 -0.623) 2.788 8.361 ( 1.065 -5.749 1.548) 6.048 8.634 ( 2.532 1.746 -3.441) 4.615 8.804 ( 0.736 0.324 3.648) 3.735 8.855 ( -1.093 -2.445 3.138) 4.126 ======================= Grid point 98 (42/78) ======================= q-point: ( 0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.191 ( 0.000 -0.000 0.513) 0.513 1.127 ( 0.000 -0.000 -0.228) 0.228 1.153 ( 0.000 -0.000 0.341) 0.341 1.771 ( 0.000 -0.000 -7.385) 7.385 1.886 ( 0.000 -0.000 -8.331) 8.331 2.224 ( 0.000 -0.000 1.987) 1.987 2.372 ( 0.000 -0.000 -0.556) 0.556 2.465 ( -0.000 -0.000 6.424) 6.424 2.597 ( 0.000 -0.000 1.498) 1.498 2.704 ( 0.000 -0.000 6.116) 6.116 2.878 ( 0.000 -0.000 -1.351) 1.351 3.018 ( 0.000 -0.000 -3.620) 3.620 3.242 ( 0.000 -0.000 -9.029) 9.029 3.370 ( 0.000 -0.000 -3.274) 3.274 3.635 ( -0.000 0.000 -3.918) 3.918 3.676 ( 0.000 -0.000 -3.234) 3.234 3.884 ( 0.000 -0.000 -2.901) 2.901 4.205 ( 0.000 -0.000 -0.177) 0.177 4.431 ( 0.000 -0.000 6.886) 6.886 4.921 ( 0.000 -0.000 1.586) 1.586 4.938 ( -0.000 0.000 5.590) 5.590 5.103 ( 0.000 -0.000 -3.209) 3.209 5.686 ( 0.000 -0.000 8.858) 8.858 5.749 ( 0.000 -0.000 4.944) 4.944 6.090 ( 0.000 -0.000 0.915) 0.915 6.277 ( 0.000 -0.000 4.892) 4.892 6.382 ( 0.000 0.000 1.516) 1.516 6.514 ( 0.000 -0.000 4.525) 4.525 6.641 ( 0.000 -0.000 -3.287) 3.287 6.920 ( 0.000 -0.000 2.286) 2.286 7.234 ( 0.000 -0.000 -4.201) 4.201 7.383 ( 0.000 -0.000 -5.772) 5.772 7.511 ( 0.000 -0.000 1.182) 1.182 7.642 ( 0.000 -0.000 -0.528) 0.528 7.782 ( 0.000 -0.000 -3.647) 3.647 8.042 ( 0.000 -0.000 -5.610) 5.610 8.160 ( 0.000 -0.000 -2.017) 2.017 8.286 ( 0.000 -0.000 0.223) 0.223 8.296 ( -0.000 0.000 -0.072) 0.072 8.568 ( 0.000 -0.000 -5.848) 5.848 8.883 ( 0.000 -0.000 3.526) 3.526 8.903 ( 0.000 -0.000 6.618) 6.618 ======================= Grid point 101 (43/78) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( 1.978 3.657 0.000) 4.158 1.084 ( 2.425 -1.550 -0.000) 2.878 1.150 ( -0.399 -0.234 -0.000) 0.463 1.531 ( 16.526 -6.530 0.000) 17.769 1.725 ( 12.348 -5.235 0.000) 13.412 2.272 ( -7.828 0.988 -0.000) 7.890 2.399 ( -1.660 0.925 0.000) 1.900 2.541 ( -8.675 1.070 -0.000) 8.741 2.658 ( 2.968 1.233 0.000) 3.214 2.745 ( 3.260 -0.849 0.000) 3.368 2.832 ( -4.942 0.513 -0.000) 4.968 2.965 ( 7.887 -4.588 -0.000) 9.124 3.187 ( 1.503 5.746 0.000) 5.939 3.388 ( 2.199 4.961 0.000) 5.427 3.427 ( 4.825 3.593 0.000) 6.016 3.854 ( 2.141 2.580 0.000) 3.352 3.897 ( -6.567 1.340 -0.000) 6.703 4.210 ( -4.756 2.045 -0.000) 5.177 4.461 ( -0.150 -4.173 -0.000) 4.176 4.750 ( 1.566 -8.619 -0.000) 8.760 5.025 ( -2.314 1.412 0.000) 2.711 5.191 ( 9.669 4.866 0.000) 10.824 5.887 ( 0.839 1.442 0.000) 1.669 5.967 ( -2.858 5.403 0.000) 6.113 6.087 ( 1.800 -0.556 0.000) 1.884 6.246 ( -2.226 -3.089 -0.000) 3.808 6.343 ( 1.544 -7.086 -0.000) 7.252 6.541 ( 3.764 -0.556 0.000) 3.804 6.696 ( -0.516 4.046 0.000) 4.079 6.892 ( -1.238 -3.131 -0.000) 3.367 7.033 ( -0.273 -7.441 -0.000) 7.446 7.344 ( -1.390 2.553 0.000) 2.907 7.507 ( 1.174 -3.838 -0.000) 4.014 7.528 ( -3.497 0.134 -0.000) 3.500 7.724 ( 0.054 2.348 0.000) 2.349 7.880 ( 1.601 -1.560 -0.000) 2.235 8.129 ( 12.586 -4.899 0.000) 13.506 8.311 ( -7.685 2.145 -0.000) 7.979 8.396 ( -4.889 6.057 0.000) 7.784 8.528 ( -2.472 2.556 0.000) 3.556 8.955 ( 0.087 -3.396 -0.000) 3.397 8.970 ( -2.819 1.158 -0.000) 3.048 ======================= Grid point 102 (44/78) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 1.685 2.155 -0.270) 2.749 1.074 ( 3.767 -0.448 0.763) 3.869 1.143 ( -0.519 -0.288 -0.546) 0.806 1.492 ( 18.222 -3.943 5.821) 19.531 1.615 ( 13.923 -9.226 1.916) 16.812 2.347 ( -2.604 5.722 2.972) 6.953 2.396 ( 0.391 -1.252 0.086) 1.315 2.522 ( -7.519 -1.347 -2.899) 8.170 2.707 ( -0.370 -0.657 -1.532) 1.708 2.729 ( -0.296 1.817 4.970) 5.300 2.849 ( 2.012 2.007 0.658) 2.917 2.954 ( 1.901 -0.735 3.765) 4.281 3.270 ( 3.903 3.772 -0.569) 5.458 3.404 ( -0.306 -0.012 -0.711) 0.774 3.548 ( 0.918 5.545 3.427) 6.583 3.849 ( -0.118 -2.120 -2.480) 3.265 3.907 ( -2.750 0.454 0.910) 2.932 4.220 ( -2.355 3.733 -3.478) 5.619 4.401 ( 0.281 -4.616 0.038) 4.625 4.638 ( 1.671 -5.098 -0.794) 5.423 5.042 ( -2.639 0.788 -0.170) 2.759 5.233 ( 9.884 2.521 -2.204) 10.435 5.808 ( 0.060 -1.550 -8.407) 8.549 6.029 ( -0.029 4.231 -3.970) 5.802 6.076 ( 1.555 0.449 -0.887) 1.846 6.208 ( -3.524 1.770 -0.834) 4.031 6.305 ( 0.894 -3.131 3.113) 4.505 6.470 ( 4.132 -4.267 -3.895) 7.103 6.765 ( -0.497 3.798 0.297) 3.841 6.861 ( -1.446 -0.622 0.087) 1.577 6.959 ( -0.128 -3.510 2.170) 4.128 7.379 ( -1.224 0.117 0.815) 1.475 7.462 ( -1.090 -4.036 2.143) 4.698 7.548 ( -0.249 0.589 2.470) 2.551 7.791 ( -1.987 3.241 1.963) 4.278 7.887 ( 0.695 0.598 1.977) 2.179 8.067 ( 12.726 -3.678 0.948) 13.281 8.344 ( -6.701 -1.353 4.071) 7.957 8.467 ( -7.156 2.924 -0.863) 7.779 8.566 ( -0.418 2.336 0.203) 2.382 8.876 ( -1.349 -3.863 -1.988) 4.550 8.977 ( -1.639 1.897 -2.523) 3.557 ======================= Grid point 103 (45/78) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 0.875 -0.027 -0.406) 0.965 1.090 ( 2.658 0.499 0.922) 2.857 1.130 ( -0.210 0.263 -0.698) 0.775 1.539 ( 13.407 -2.121 4.503) 14.301 1.617 ( 15.333 0.871 9.565) 18.093 2.297 ( -2.737 -2.429 -7.970) 8.770 2.440 ( -4.622 -2.112 -0.163) 5.084 2.541 ( -4.143 4.132 5.823) 8.255 2.714 ( -4.153 2.312 0.754) 4.812 2.825 ( 7.761 -1.936 5.644) 9.789 2.895 ( -0.558 2.647 1.866) 3.286 3.024 ( 0.048 0.308 5.125) 5.134 3.263 ( 6.537 -1.437 -1.038) 6.773 3.387 ( -0.229 -1.717 -0.179) 1.741 3.610 ( -0.249 -2.135 -0.038) 2.150 3.790 ( -0.296 -3.215 3.452) 4.726 3.935 ( -3.669 2.880 -1.223) 4.822 4.238 ( 0.162 3.446 -3.730) 5.081 4.319 ( -0.048 1.984 -5.691) 6.027 4.581 ( 0.213 -2.698 0.415) 2.738 5.027 ( -1.948 -0.776 -2.185) 3.029 5.212 ( 7.837 0.284 -2.562) 8.250 5.664 ( 0.397 -0.833 -7.568) 7.624 5.984 ( 2.249 -0.343 -4.146) 4.729 6.090 ( 1.665 1.965 -1.248) 2.862 6.228 ( -3.751 0.752 -1.120) 3.987 6.278 ( 1.094 -2.550 -1.314) 3.070 6.393 ( 1.284 0.473 -0.415) 1.429 6.790 ( -1.182 -1.650 0.910) 2.224 6.858 ( -0.184 3.353 -3.218) 4.651 7.012 ( -0.932 2.828 4.588) 5.469 7.388 ( -0.369 0.324 0.078) 0.497 7.423 ( -2.592 -3.589 1.024) 4.544 7.628 ( 1.207 1.474 5.603) 5.918 7.840 ( -1.294 1.646 -0.372) 2.127 7.939 ( 0.956 0.051 2.877) 3.033 8.070 ( 9.961 -0.509 4.131) 10.796 8.353 ( -8.248 -5.573 3.038) 10.407 8.476 ( -2.695 1.412 -1.311) 3.312 8.595 ( -0.690 1.416 0.348) 1.613 8.815 ( -2.776 -0.799 -1.370) 3.196 8.953 ( -0.045 0.811 -3.256) 3.356 ======================= Grid point 108 (46/78) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 3.600 3.891 0.000) 5.301 1.117 ( 0.116 -0.633 -0.000) 0.643 1.147 ( -0.496 -0.268 -0.000) 0.563 1.763 ( 3.407 9.856 0.000) 10.429 1.779 ( 3.568 3.344 0.000) 4.890 2.249 ( -1.164 -7.823 -0.000) 7.909 2.309 ( -4.327 0.870 -0.000) 4.413 2.477 ( 0.030 -4.229 -0.000) 4.229 2.685 ( 3.435 1.719 0.000) 3.841 2.758 ( -3.060 -2.309 -0.000) 3.833 2.856 ( 3.280 -3.364 -0.000) 4.698 3.014 ( 0.713 3.858 0.000) 3.924 3.089 ( -2.679 5.516 0.000) 6.132 3.368 ( 2.444 0.961 0.000) 2.626 3.597 ( 7.712 -2.192 0.000) 8.017 3.695 ( -4.557 15.558 0.000) 16.212 3.926 ( 9.985 -2.879 0.000) 10.392 4.139 ( -3.480 -2.834 -0.000) 4.488 4.483 ( -3.082 -2.119 -0.000) 3.740 4.839 ( -4.784 -3.598 -0.000) 5.986 4.986 ( -0.921 -2.108 -0.000) 2.301 5.227 ( 7.560 8.019 0.000) 11.021 5.837 ( -3.514 2.594 0.000) 4.368 5.926 ( 3.838 0.170 0.000) 3.842 6.111 ( 0.969 0.457 0.000) 1.072 6.291 ( -0.154 -4.230 -0.000) 4.233 6.427 ( -1.833 -3.135 -0.000) 3.631 6.556 ( 1.785 0.714 0.000) 1.923 6.635 ( -2.918 3.196 0.000) 4.327 6.929 ( -1.019 -3.210 -0.000) 3.368 7.119 ( -0.211 -4.689 -0.000) 4.694 7.309 ( 0.810 2.071 0.000) 2.224 7.458 ( -3.706 -1.145 -0.000) 3.879 7.573 ( 0.488 -3.007 -0.000) 3.047 7.711 ( -1.338 -1.791 -0.000) 2.235 7.969 ( 2.895 -2.043 -0.000) 3.544 8.141 ( -4.680 4.352 0.000) 6.391 8.256 ( -3.534 3.489 0.000) 4.967 8.375 ( 9.139 -1.989 0.000) 9.353 8.439 ( -2.341 2.359 0.000) 3.323 8.914 ( -3.230 -0.423 -0.000) 3.258 9.006 ( 0.485 -2.611 -0.000) 2.656 ======================= Grid point 110 (47/78) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 2.814 3.354 -0.659) 4.428 1.110 ( 0.840 -0.346 0.269) 0.947 1.141 ( -0.351 -0.265 -0.320) 0.543 1.783 ( 12.600 -2.024 2.756) 13.056 1.918 ( 10.886 -2.037 2.309) 11.313 2.152 ( -7.765 3.720 0.643) 8.634 2.340 ( -4.999 3.236 -1.284) 6.092 2.459 ( -3.062 -3.073 1.893) 4.733 2.658 ( -1.567 -1.921 -4.783) 5.387 2.723 ( -1.188 2.732 -1.010) 3.146 2.855 ( 3.048 -1.948 6.511) 7.448 3.042 ( 0.133 -0.456 0.824) 0.952 3.236 ( 0.526 6.102 5.382) 8.153 3.394 ( 2.394 2.878 0.212) 3.749 3.595 ( 7.729 0.021 0.504) 7.746 3.819 ( 0.053 -0.153 -0.253) 0.301 3.942 ( 8.219 5.392 -0.356) 9.836 4.106 ( -5.495 1.381 -2.944) 6.385 4.439 ( -3.176 -3.075 -0.032) 4.421 4.751 ( -0.388 -6.620 -1.767) 6.863 4.970 ( -4.398 0.225 -0.289) 4.413 5.314 ( 8.426 5.310 -2.171) 10.193 5.825 ( 0.480 1.524 -7.333) 7.505 5.920 ( -1.298 3.977 -2.607) 4.929 6.097 ( 1.123 -0.541 -1.398) 1.873 6.208 ( 0.470 -3.756 -2.622) 4.605 6.378 ( -0.752 -4.018 2.233) 4.658 6.558 ( 1.621 -0.362 -3.083) 3.502 6.677 ( -1.290 4.731 -0.438) 4.923 6.877 ( -0.957 -3.340 0.557) 3.518 7.036 ( -0.034 -6.730 0.663) 6.762 7.359 ( -0.719 -0.326 3.076) 3.176 7.448 ( -6.921 -0.122 -0.405) 6.934 7.558 ( 2.359 -2.031 3.588) 4.750 7.721 ( -2.888 0.247 3.271) 4.370 7.942 ( 3.465 -2.545 1.931) 4.713 8.197 ( -2.243 2.557 -1.761) 3.831 8.281 ( -2.854 0.917 1.366) 3.294 8.385 ( 5.509 -0.415 3.350) 6.461 8.512 ( -0.427 4.611 0.945) 4.726 8.895 ( -3.593 -0.395 -2.878) 4.621 8.941 ( -0.440 -2.684 -1.509) 3.110 ======================= Grid point 111 (48/78) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 1.912 1.870 -0.966) 2.843 1.114 ( 0.950 0.049 0.243) 0.982 1.130 ( 0.009 -0.256 -0.479) 0.543 1.767 ( 9.318 -5.032 -1.222) 10.660 1.858 ( 12.483 -3.418 5.525) 14.073 2.281 ( -5.272 -2.942 -9.972) 11.657 2.350 ( -4.689 7.605 4.299) 9.915 2.423 ( -2.469 0.584 3.234) 4.111 2.617 ( -3.122 1.736 -1.091) 3.735 2.802 ( -1.202 3.988 4.534) 6.157 2.948 ( 2.077 -1.019 6.826) 7.208 3.055 ( 1.687 -1.425 4.177) 4.725 3.356 ( 5.117 2.875 1.293) 6.010 3.439 ( 3.850 -0.766 1.642) 4.255 3.593 ( -2.084 -0.124 -1.553) 2.602 3.778 ( -1.004 -2.553 0.927) 2.896 3.981 ( 10.019 2.646 -2.471) 10.653 4.118 ( -3.233 7.087 -3.924) 8.722 4.369 ( -1.682 -5.425 -2.527) 6.216 4.626 ( -0.949 -4.981 -1.752) 5.364 4.967 ( -5.717 0.268 -1.331) 5.876 5.315 ( 7.692 2.022 -4.783) 9.281 5.705 ( 3.121 -0.652 -8.149) 8.751 5.951 ( -3.287 4.472 -3.176) 6.394 6.087 ( 1.918 1.873 -0.915) 2.832 6.143 ( -1.430 -0.667 -1.381) 2.097 6.341 ( 0.169 -3.013 -0.750) 3.109 6.479 ( 3.259 -3.167 -1.971) 4.953 6.754 ( -0.984 4.423 0.472) 4.556 6.845 ( 0.152 -2.071 -0.958) 2.287 6.980 ( -2.697 -3.106 3.674) 5.516 7.352 ( -5.053 -1.298 -1.903) 5.554 7.443 ( -1.840 -2.592 3.221) 4.525 7.626 ( 1.127 0.707 5.901) 6.049 7.784 ( -3.287 1.150 2.562) 4.323 7.953 ( 2.227 -0.395 2.243) 3.185 8.180 ( 1.598 -1.433 -0.032) 2.146 8.322 ( -5.851 0.514 0.228) 5.878 8.437 ( 5.673 1.314 3.815) 6.962 8.575 ( 0.829 2.174 0.523) 2.385 8.813 ( -1.764 -2.833 -2.785) 4.347 8.920 ( -1.978 1.034 -1.118) 2.496 ======================= Grid point 112 (49/78) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 1.447 -0.030 -0.598) 1.566 1.110 ( 0.220 -0.145 -0.440) 0.513 1.125 ( 0.230 -0.004 -0.288) 0.369 1.689 ( 4.720 1.544 -4.023) 6.392 1.928 ( 6.432 -0.783 2.142) 6.824 2.058 ( -4.687 -1.942 -8.325) 9.749 2.424 ( -0.704 -0.671 2.850) 3.012 2.525 ( -2.055 -0.191 3.719) 4.253 2.686 ( -3.565 3.957 4.416) 6.919 2.909 ( -2.173 -1.541 1.937) 3.293 2.981 ( 4.904 0.401 2.575) 5.553 3.131 ( 4.124 0.273 4.165) 5.868 3.369 ( 0.244 -5.478 1.082) 5.589 3.410 ( 1.788 3.521 -3.396) 5.208 3.544 ( -0.346 0.785 -2.911) 3.034 3.815 ( -2.472 -1.657 5.938) 6.642 3.975 ( 8.350 -0.011 -1.731) 8.528 4.140 ( -2.184 0.782 -4.547) 5.105 4.265 ( 1.948 3.747 -3.654) 5.585 4.561 ( -3.340 -2.779 -0.178) 4.349 4.938 ( -5.127 -0.373 -1.742) 5.427 5.256 ( 5.323 0.161 -4.790) 7.163 5.602 ( 3.769 -0.127 -4.777) 6.086 5.938 ( -3.369 0.084 -3.147) 4.611 6.080 ( 0.688 -0.944 -1.942) 2.266 6.163 ( -1.746 4.090 0.159) 4.450 6.303 ( 3.356 -1.416 0.901) 3.752 6.421 ( 1.140 -2.363 -0.834) 2.753 6.786 ( -0.563 -1.346 0.344) 1.499 6.804 ( -0.111 1.351 -2.090) 2.491 7.051 ( -2.675 3.064 3.999) 5.704 7.305 ( -7.748 -1.019 -0.782) 7.854 7.463 ( 1.812 -1.357 3.027) 3.780 7.716 ( 0.176 0.681 3.966) 4.028 7.806 ( -2.151 0.563 -1.343) 2.598 7.983 ( 0.532 1.002 0.735) 1.352 8.165 ( -0.091 -1.086 0.492) 1.196 8.304 ( -3.140 -2.240 0.645) 3.911 8.514 ( 6.475 0.317 2.558) 6.970 8.605 ( 1.129 1.874 0.880) 2.358 8.757 ( -2.380 -1.202 -0.601) 2.733 8.922 ( -0.478 0.418 -0.296) 0.701 ======================= Grid point 116 (50/78) ======================= q-point: ( 0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 3.885 2.177 0.000) 4.453 1.102 ( -0.960 1.765 0.000) 2.009 1.152 ( -0.084 -0.764 -0.000) 0.769 1.507 ( -5.842 15.356 0.000) 16.430 1.637 ( -8.173 12.016 0.000) 14.533 2.308 ( 0.581 -3.457 -0.000) 3.505 2.415 ( 4.232 -7.000 -0.000) 8.180 2.580 ( 0.360 -4.836 -0.000) 4.849 2.676 ( -3.372 -0.471 -0.000) 3.405 2.749 ( -2.756 11.134 0.000) 11.470 2.852 ( 2.825 -2.776 -0.000) 3.961 2.990 ( 1.249 -0.321 0.000) 1.290 3.106 ( 5.430 -4.922 -0.000) 7.328 3.358 ( 4.876 16.768 0.000) 17.463 3.456 ( 1.636 -0.103 0.000) 1.639 3.655 ( -1.250 -1.940 -0.000) 2.308 4.058 ( -0.986 -4.465 -0.000) 4.573 4.264 ( 8.776 -4.454 0.000) 9.842 4.440 ( -3.701 0.232 -0.000) 3.708 4.739 ( -10.376 -0.199 -0.000) 10.378 5.030 ( 1.097 -0.791 -0.000) 1.353 5.179 ( 4.793 9.937 0.000) 11.032 5.780 ( -2.074 -0.863 -0.000) 2.246 5.995 ( 4.127 0.246 0.000) 4.134 6.111 ( 2.163 1.352 0.000) 2.551 6.332 ( -1.821 -1.367 -0.000) 2.277 6.400 ( -2.474 -0.112 -0.000) 2.476 6.486 ( -6.239 4.113 0.000) 7.473 6.639 ( 4.570 -2.791 -0.000) 5.355 6.934 ( -2.967 -1.892 -0.000) 3.519 7.133 ( -2.360 1.952 0.000) 3.063 7.332 ( 3.497 -1.800 0.000) 3.933 7.455 ( -3.169 -3.745 -0.000) 4.906 7.574 ( -4.266 0.182 -0.000) 4.270 7.748 ( 3.843 0.089 0.000) 3.844 7.922 ( -0.457 4.210 0.000) 4.235 8.078 ( -4.177 10.514 0.000) 11.313 8.184 ( -0.053 -8.808 -0.000) 8.808 8.421 ( 1.996 -3.100 -0.000) 3.687 8.530 ( 5.056 -1.813 0.000) 5.371 8.892 ( -2.848 -2.485 -0.000) 3.780 9.041 ( 0.536 -0.927 -0.000) 1.071 ======================= Grid point 117 (51/78) ======================= q-point: ( 0.50 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 3.452 2.983 -0.642) 4.607 1.116 ( -0.313 0.237 0.059) 0.397 1.141 ( -0.150 -0.437 -0.155) 0.488 1.765 ( -2.931 13.701 3.842) 14.528 1.843 ( -3.477 11.410 3.691) 12.486 2.213 ( 4.028 -5.577 -2.875) 7.456 2.310 ( 1.125 -6.153 -0.894) 6.319 2.522 ( 1.812 -4.884 3.321) 6.178 2.633 ( -4.877 -2.289 -3.797) 6.591 2.771 ( 6.855 -2.399 -2.076) 7.553 2.923 ( 0.287 1.769 5.602) 5.881 2.997 ( -3.015 0.683 0.933) 3.229 3.128 ( 0.947 4.226 5.533) 7.026 3.433 ( 6.234 2.062 -0.143) 6.568 3.618 ( -1.375 5.435 -2.021) 5.959 3.710 ( 2.491 12.311 3.198) 12.962 3.976 ( -3.162 -3.801 -2.721) 5.644 4.203 ( 11.042 -5.260 1.571) 12.331 4.411 ( -4.247 -1.329 -2.253) 4.988 4.727 ( -8.690 -0.096 -1.645) 8.845 4.979 ( 0.363 -4.368 -0.898) 4.474 5.313 ( 5.366 8.734 -1.924) 10.429 5.757 ( -2.294 2.026 -3.833) 4.905 5.951 ( 5.303 -0.281 -4.962) 7.268 6.116 ( 1.243 0.370 -1.647) 2.096 6.275 ( -0.044 -3.530 -2.423) 4.282 6.381 ( -4.541 -1.920 0.050) 4.930 6.505 ( -3.964 4.177 -4.432) 7.266 6.646 ( 3.470 0.637 2.324) 4.225 6.904 ( -2.664 -3.415 1.048) 4.457 7.125 ( -0.387 -3.141 -0.244) 3.174 7.338 ( -1.711 0.475 2.231) 2.851 7.391 ( -2.816 -4.033 -0.745) 4.975 7.604 ( -2.067 -1.694 5.749) 6.340 7.729 ( 2.126 -3.264 1.967) 4.364 8.003 ( 0.261 3.442 0.571) 3.499 8.091 ( -2.389 -2.468 1.609) 3.793 8.229 ( -1.194 4.719 0.778) 4.930 8.423 ( 1.277 3.567 1.388) 4.035 8.521 ( 5.635 -1.335 1.871) 6.086 8.845 ( -3.820 -1.777 -1.731) 4.554 8.989 ( 0.139 -2.812 -2.609) 3.839 ======================= Grid point 118 (52/78) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 2.506 2.506 -1.240) 3.755 1.119 ( 0.040 0.188 0.082) 0.209 1.133 ( -0.038 -0.148 -0.451) 0.477 1.924 ( 3.363 0.879 -1.589) 3.822 1.992 ( -2.165 -0.689 -1.705) 2.841 2.132 ( -1.639 5.854 0.569) 6.105 2.289 ( 1.749 0.715 1.278) 2.281 2.433 ( 0.059 -5.058 -0.635) 5.098 2.595 ( 1.180 0.485 1.094) 1.680 2.756 ( 1.411 0.168 2.619) 2.980 3.008 ( 1.781 -1.951 6.579) 7.090 3.046 ( -2.135 0.527 5.337) 5.772 3.310 ( 1.376 9.007 2.416) 9.426 3.490 ( 5.842 2.385 3.491) 7.211 3.580 ( -3.777 -4.168 -3.537) 6.644 3.852 ( 0.972 -1.225 -2.929) 3.320 3.946 ( -1.694 9.313 -1.252) 9.549 4.141 ( 12.647 -2.386 -2.295) 13.073 4.364 ( -5.127 -1.511 -0.967) 5.432 4.667 ( -5.537 -2.996 -3.817) 7.363 4.902 ( -2.821 -3.024 -1.122) 4.285 5.361 ( 4.979 4.891 -5.354) 8.796 5.729 ( 0.170 3.016 -5.755) 6.500 5.877 ( 1.919 -0.392 -3.561) 4.064 6.090 ( 1.570 1.396 -2.252) 3.080 6.187 ( 0.941 -3.761 -1.648) 4.212 6.352 ( -2.716 -0.687 -0.738) 2.897 6.494 ( -1.638 2.631 -4.318) 5.315 6.707 ( 2.027 2.075 2.919) 4.115 6.867 ( -1.735 -2.266 -0.068) 2.855 7.051 ( -0.464 -8.005 2.317) 8.346 7.285 ( -7.628 -3.325 -3.293) 8.949 7.428 ( -1.002 1.159 4.931) 5.164 7.666 ( 2.012 -2.070 5.554) 6.260 7.730 ( -2.115 -0.906 2.714) 3.558 8.010 ( 1.029 -3.043 2.223) 3.906 8.150 ( -2.837 5.055 0.671) 5.835 8.247 ( -0.646 -0.845 -0.003) 1.064 8.521 ( 4.924 3.857 0.045) 6.255 8.556 ( 2.919 1.432 4.174) 5.291 8.799 ( -3.579 -0.292 -2.239) 4.231 8.911 ( -0.478 -2.833 -1.265) 3.140 ======================= Grid point 119 (53/78) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 2.017 1.661 -0.702) 2.705 1.116 ( 0.135 -0.152 -0.818) 0.842 1.126 ( -0.301 -0.097 -0.255) 0.406 1.740 ( 0.987 -3.436 -11.708) 12.241 1.951 ( -7.641 -3.709 -11.254) 14.099 2.089 ( 2.931 -1.299 0.665) 3.274 2.385 ( 0.573 4.809 5.405) 7.258 2.529 ( 2.933 1.883 8.073) 8.794 2.627 ( 3.097 1.365 2.498) 4.206 2.831 ( -4.979 1.621 4.067) 6.630 3.061 ( 3.742 -0.844 3.715) 5.340 3.161 ( 0.267 0.912 7.842) 7.900 3.350 ( -3.436 -2.428 -11.853) 12.577 3.427 ( 1.804 2.487 -5.690) 6.467 3.604 ( 5.015 -0.235 7.202) 8.779 3.812 ( -0.184 0.106 0.914) 0.939 3.994 ( 0.480 1.762 -2.782) 3.328 4.132 ( 5.834 4.960 -1.200) 7.751 4.308 ( -0.165 -4.032 -2.042) 4.523 4.557 ( -4.097 -4.026 -2.638) 6.321 4.857 ( -5.692 -1.054 -1.313) 5.936 5.318 ( 4.303 1.862 -6.605) 8.100 5.674 ( 4.811 0.257 -4.335) 6.481 5.843 ( -4.853 1.435 -2.676) 5.725 6.098 ( 1.147 2.652 -1.627) 3.315 6.122 ( 0.541 -1.997 -1.133) 2.359 6.352 ( 1.961 -0.369 0.049) 1.996 6.460 ( 0.372 1.065 -2.181) 2.455 6.770 ( 0.088 1.252 1.460) 1.926 6.844 ( 0.604 -1.680 0.399) 1.830 6.992 ( -3.717 -5.195 4.840) 8.014 7.199 ( -9.338 -2.359 -2.182) 9.876 7.502 ( 1.743 0.244 3.182) 3.636 7.711 ( -0.116 -0.273 3.277) 3.290 7.751 ( -3.576 0.039 -0.260) 3.585 7.994 ( 0.969 -1.874 0.553) 2.181 8.209 ( 3.129 -0.131 0.176) 3.136 8.242 ( -4.645 1.715 0.307) 4.961 8.569 ( 4.370 4.030 0.059) 5.944 8.620 ( 2.669 -0.500 2.997) 4.044 8.771 ( -0.337 -1.711 0.137) 1.750 8.895 ( -1.475 0.344 1.449) 2.096 ======================= Grid point 120 (54/78) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 2.327 -0.000 0.159) 2.333 1.089 ( -0.783 -0.537 -2.607) 2.774 1.114 ( -1.050 0.094 -0.958) 1.425 1.558 ( -2.924 4.370 -13.464) 14.454 1.651 ( -8.866 -4.378 -16.719) 19.424 2.153 ( 1.983 0.431 5.814) 6.158 2.485 ( -1.723 -0.563 1.825) 2.572 2.602 ( 2.546 -0.227 2.481) 3.562 2.733 ( 1.270 2.267 5.523) 6.103 2.862 ( -6.048 -2.841 -0.582) 6.707 3.011 ( 0.524 1.640 -12.724) 12.840 3.190 ( 2.365 -0.274 0.356) 2.407 3.252 ( 3.482 0.616 -0.138) 3.538 3.386 ( 0.211 -0.883 -1.152) 1.467 3.672 ( 7.823 0.961 3.636) 8.681 3.871 ( -0.921 -1.371 4.905) 5.176 3.997 ( 0.082 3.254 -2.706) 4.233 4.135 ( 0.554 -5.903 2.349) 6.378 4.269 ( 4.454 5.505 -1.686) 7.279 4.484 ( -5.515 -2.440 -0.753) 6.077 4.834 ( -6.893 0.288 -0.920) 6.960 5.243 ( 3.112 -0.015 -4.945) 5.843 5.634 ( 5.548 -0.183 -0.666) 5.591 5.826 ( -5.047 -0.026 -1.323) 5.217 6.077 ( 1.234 -1.287 -0.794) 1.952 6.136 ( -2.303 2.812 0.273) 3.645 6.294 ( -2.817 0.420 -5.810) 6.471 6.498 ( 8.615 -1.076 4.546) 9.800 6.792 ( -0.457 -1.814 0.732) 2.009 6.807 ( 1.293 -1.168 0.950) 1.985 7.033 ( -4.246 2.287 -0.100) 4.824 7.192 ( -10.045 0.194 5.359) 11.386 7.524 ( 2.859 0.323 -0.464) 2.914 7.696 ( -2.511 -1.434 -3.661) 4.665 7.749 ( -4.598 0.281 -1.033) 4.721 7.986 ( 2.484 1.569 -1.021) 3.110 8.179 ( 2.919 -0.381 -2.411) 3.806 8.283 ( -2.888 -1.046 4.265) 5.256 8.614 ( 2.731 -0.902 1.198) 3.116 8.668 ( 2.572 2.988 1.337) 4.164 8.762 ( 1.169 -1.821 3.463) 4.083 8.927 ( 0.274 0.282 1.084) 1.153 ======================= Grid point 123 (55/78) ======================= q-point: ( 0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 2.332 1.253 0.000) 2.647 1.003 ( -4.979 9.721 0.000) 10.922 1.117 ( -2.160 13.023 0.000) 13.201 1.199 ( -4.725 6.386 0.000) 7.944 1.325 ( -6.460 9.158 0.000) 11.207 2.118 ( -9.112 27.986 0.000) 29.432 2.457 ( 0.215 -1.241 -0.000) 1.259 2.610 ( 4.323 -6.657 -0.000) 7.938 2.681 ( -0.003 -2.496 -0.000) 2.496 2.734 ( -0.044 -3.861 -0.000) 3.861 2.917 ( -0.412 -0.547 -0.000) 0.685 3.013 ( 0.976 -0.147 0.000) 0.988 3.239 ( 7.647 -2.325 0.000) 7.993 3.384 ( 8.861 -4.532 0.000) 9.953 3.540 ( 2.108 -4.286 -0.000) 4.776 3.663 ( -0.358 -2.413 -0.000) 2.439 4.123 ( -1.161 -6.924 -0.000) 7.021 4.297 ( -4.482 2.501 0.000) 5.132 4.453 ( 3.365 0.734 0.000) 3.444 4.566 ( -10.400 1.407 -0.000) 10.494 4.984 ( 3.546 11.247 0.000) 11.793 5.130 ( 1.262 2.442 0.000) 2.749 5.802 ( 0.757 -3.386 -0.000) 3.469 6.016 ( 2.016 1.791 0.000) 2.697 6.141 ( 1.532 1.191 0.000) 1.940 6.252 ( -4.488 3.266 0.000) 5.551 6.343 ( -1.701 1.447 0.000) 2.233 6.441 ( -0.074 -2.371 -0.000) 2.372 6.750 ( 4.072 -2.481 -0.000) 4.768 6.914 ( -2.688 -0.818 -0.000) 2.810 7.016 ( -5.984 3.782 0.000) 7.079 7.373 ( -2.906 2.960 0.000) 4.148 7.444 ( 0.921 -2.521 -0.000) 2.684 7.526 ( -1.784 -0.399 -0.000) 1.828 7.726 ( 3.510 12.646 0.000) 13.124 7.870 ( -3.585 3.299 0.000) 4.872 7.953 ( 0.996 -5.026 -0.000) 5.124 8.347 ( 1.148 -10.380 -0.000) 10.443 8.534 ( 4.684 -3.727 -0.000) 5.986 8.599 ( 1.860 -1.711 -0.000) 2.528 8.892 ( -2.419 -2.427 -0.000) 3.427 9.046 ( -0.072 0.646 0.000) 0.650 ======================= Grid point 124 (56/78) ======================= q-point: ( 0.38 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 2.304 1.801 -0.262) 2.936 1.091 ( -0.841 2.480 0.394) 2.649 1.147 ( -0.567 -0.741 -0.319) 0.986 1.481 ( -2.914 17.497 4.617) 18.329 1.550 ( -6.561 14.726 5.446) 17.016 2.317 ( 3.109 -0.178 -2.117) 3.766 2.461 ( 2.027 -8.482 -2.980) 9.216 2.520 ( -5.246 3.421 2.734) 6.833 2.684 ( 1.143 -6.442 2.552) 7.023 2.760 ( -1.567 9.244 4.706) 10.491 2.899 ( 0.506 -2.434 0.931) 2.654 2.986 ( 0.182 -1.960 -0.443) 2.018 3.205 ( 6.066 -2.960 0.954) 6.817 3.395 ( 0.829 9.349 -2.621) 9.745 3.541 ( 8.447 3.328 -0.107) 9.080 3.675 ( 0.503 -0.345 4.899) 4.937 4.005 ( -3.538 -7.011 -1.466) 7.989 4.311 ( -2.604 0.899 -1.047) 2.947 4.434 ( 3.118 -1.668 -2.495) 4.328 4.580 ( -7.693 0.853 -0.582) 7.762 5.038 ( 0.845 -1.449 -0.947) 1.926 5.228 ( 2.794 10.046 -1.575) 10.545 5.735 ( 0.709 -0.738 -4.243) 4.365 6.014 ( 3.482 1.567 -4.079) 5.587 6.134 ( 1.437 1.026 -2.285) 2.888 6.280 ( -2.249 0.993 -1.885) 3.098 6.314 ( -5.143 -0.551 -2.527) 5.756 6.419 ( -1.023 0.037 -0.882) 1.351 6.725 ( 4.352 -2.021 1.546) 5.041 6.905 ( -2.337 -2.039 1.480) 3.436 7.065 ( -6.896 1.900 0.166) 7.155 7.375 ( 1.857 -1.681 -0.352) 2.530 7.408 ( -1.546 -2.590 -0.185) 3.022 7.570 ( -2.319 0.433 5.494) 5.980 7.821 ( 2.426 -2.419 2.453) 4.214 7.915 ( -0.628 3.066 0.248) 3.139 8.043 ( -2.649 12.732 1.972) 13.154 8.224 ( 3.509 -9.231 3.286) 10.408 8.471 ( 3.135 -3.635 0.071) 4.801 8.589 ( 1.419 -0.984 0.990) 1.990 8.841 ( -2.026 -3.107 -1.271) 3.921 9.016 ( -0.406 -0.895 -3.240) 3.386 ======================= Grid point 125 (57/78) ======================= q-point: ( 0.50 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 1.902 1.954 -1.031) 2.915 1.112 ( -0.122 0.524 -0.021) 0.538 1.134 ( -0.224 -0.160 -0.462) 0.537 1.753 ( -5.011 11.459 2.080) 12.678 1.864 ( -2.534 12.632 6.654) 14.500 2.182 ( 2.446 -6.430 -10.061) 12.188 2.349 ( 3.519 -1.918 2.134) 4.541 2.523 ( -1.963 -5.660 -1.992) 6.314 2.623 ( 1.025 -4.377 5.887) 7.407 2.848 ( 5.428 -2.152 -0.574) 5.868 2.963 ( -4.139 2.861 3.742) 6.270 3.036 ( 0.294 2.629 7.604) 8.051 3.238 ( 3.188 2.214 4.867) 6.225 3.503 ( 1.636 8.244 -2.945) 8.906 3.576 ( 0.274 -0.291 0.523) 0.658 3.768 ( -1.717 1.794 0.721) 2.586 3.916 ( 4.246 2.474 -1.356) 5.097 4.281 ( -4.236 -1.336 -5.318) 6.929 4.355 ( 3.147 -1.967 -1.062) 3.860 4.566 ( -5.990 -0.519 -1.923) 6.312 4.962 ( 0.396 -4.956 -2.087) 5.392 5.318 ( 1.898 7.426 -4.582) 8.930 5.676 ( 0.098 2.516 -5.172) 5.752 5.961 ( 4.475 -0.964 -4.028) 6.098 6.096 ( 1.047 -0.160 -3.051) 3.230 6.233 ( -3.598 -2.813 -0.192) 4.571 6.289 ( -1.017 2.640 -2.911) 4.059 6.427 ( -1.263 2.190 -1.270) 2.830 6.735 ( 3.139 -0.346 2.111) 3.798 6.876 ( -1.881 -2.390 -1.538) 3.408 7.077 ( -6.708 -1.955 2.294) 7.354 7.305 ( 0.268 -6.880 -1.413) 7.029 7.404 ( 0.176 1.053 2.721) 2.923 7.665 ( -2.646 -0.540 6.679) 7.204 7.798 ( 1.997 -3.935 1.574) 4.685 7.989 ( -1.656 4.302 0.504) 4.637 8.124 ( 0.413 -4.311 3.008) 5.273 8.248 ( 2.192 3.353 1.180) 4.176 8.477 ( 2.058 4.619 1.354) 5.235 8.598 ( 1.021 -0.187 1.712) 2.002 8.774 ( -1.934 -2.934 -1.353) 3.766 8.947 ( -0.166 -1.854 -2.568) 3.172 ======================= Grid point 126 (58/78) ======================= q-point: (-0.38 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 1.664 2.045 -0.715) 2.731 1.113 ( -0.284 0.134 -0.762) 0.824 1.126 ( 0.003 -0.074 -0.551) 0.556 1.814 ( -4.098 -0.437 -10.258) 11.055 1.857 ( -2.786 -4.661 -12.103) 13.265 2.101 ( -0.925 2.977 1.995) 3.701 2.374 ( 4.074 0.353 4.311) 5.942 2.525 ( 2.018 3.710 6.396) 7.665 2.678 ( 0.769 -0.709 5.193) 5.297 2.808 ( 2.068 -3.882 1.243) 4.571 3.067 ( -0.708 3.386 5.150) 6.204 3.162 ( 1.104 0.347 5.584) 5.703 3.344 ( -1.014 0.757 -5.320) 5.468 3.408 ( -0.021 -1.324 -6.342) 6.479 3.628 ( 1.319 5.346 1.044) 5.605 3.777 ( -1.091 -0.216 4.107) 4.255 4.009 ( 6.847 5.241 -0.588) 8.643 4.145 ( -2.720 -1.452 -6.440) 7.140 4.350 ( 0.915 -0.768 0.917) 1.507 4.510 ( -5.787 -1.547 -3.373) 6.875 4.858 ( -0.985 -5.381 -1.192) 5.599 5.317 ( 1.828 4.219 -6.618) 8.058 5.666 ( 0.082 4.591 -3.449) 5.743 5.853 ( 1.698 -4.581 -3.864) 6.229 6.076 ( 0.898 1.619 -1.636) 2.471 6.173 ( -0.860 -3.372 -1.151) 3.666 6.369 ( 2.416 5.154 2.765) 6.328 6.404 ( -1.320 1.082 -3.339) 3.750 6.768 ( 0.933 0.264 1.477) 1.767 6.819 ( -2.037 0.050 -1.423) 2.485 7.081 ( -6.002 -5.529 5.494) 9.838 7.154 ( -0.972 -8.865 -2.416) 9.240 7.491 ( 0.533 2.973 3.721) 4.793 7.718 ( -1.866 -1.642 1.371) 2.839 7.752 ( 1.353 -3.140 0.222) 3.426 8.023 ( -1.657 -0.132 0.221) 1.677 8.152 ( -0.309 1.560 3.175) 3.551 8.254 ( 1.827 -0.202 -1.240) 2.217 8.567 ( 2.898 3.725 -0.272) 4.727 8.659 ( 2.653 2.125 3.068) 4.579 8.736 ( -3.737 0.090 0.870) 3.838 8.905 ( 0.355 -1.777 0.807) 1.984 ======================= Grid point 127 (59/78) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 1.960 1.957 0.535) 2.821 1.086 ( -1.116 -0.184 -3.103) 3.303 1.101 ( -1.102 -1.743 -2.324) 3.107 1.520 ( -0.032 -3.077 -16.677) 16.959 1.608 ( -7.817 -4.785 -15.887) 18.341 2.165 ( 0.262 -0.109 5.320) 5.328 2.434 ( -1.079 -0.383 -5.882) 5.993 2.665 ( 2.553 1.073 4.200) 5.031 2.736 ( 0.014 0.072 2.542) 2.543 2.789 ( -1.796 -0.422 4.275) 4.656 3.019 ( -0.971 -1.608 -13.288) 13.420 3.219 ( 3.552 2.659 6.140) 7.575 3.281 ( 0.403 0.989 3.412) 3.575 3.387 ( 2.031 2.601 -6.641) 7.416 3.744 ( 5.825 5.243 1.824) 8.046 3.869 ( 0.091 1.555 5.590) 5.803 3.985 ( -0.215 -3.595 0.978) 3.732 4.121 ( -2.305 1.316 -0.890) 2.800 4.335 ( 3.427 -1.312 -0.242) 3.678 4.440 ( -5.295 -1.515 -2.460) 6.032 4.767 ( -3.647 -4.017 -1.916) 5.754 5.269 ( 1.748 1.771 -5.642) 6.166 5.699 ( 2.238 2.671 -0.291) 3.497 5.763 ( -1.218 -1.536 -0.870) 2.145 6.083 ( 0.264 1.749 -0.876) 1.974 6.121 ( 0.219 -2.220 -0.133) 2.235 6.271 ( -2.688 -2.843 -6.918) 7.948 6.575 ( 7.745 7.787 5.308) 12.199 6.771 ( -0.371 0.965 -0.529) 1.162 6.855 ( -2.653 0.803 2.192) 3.534 6.997 ( -1.728 -6.827 -1.135) 7.133 7.088 ( -7.193 -5.999 7.618) 12.074 7.555 ( 1.630 1.018 -0.204) 1.932 7.673 ( -2.018 0.449 -4.244) 4.721 7.702 ( -1.158 -2.545 -2.867) 4.005 8.019 ( 0.839 -0.587 0.471) 1.127 8.196 ( -0.530 0.402 -0.407) 0.780 8.265 ( 1.202 1.687 2.184) 3.010 8.616 ( 2.900 3.240 0.777) 4.417 8.686 ( 0.204 -1.527 2.549) 2.978 8.792 ( -0.887 0.391 2.490) 2.672 8.924 ( 1.128 0.832 2.576) 2.932 ======================= Grid point 128 (60/78) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 3.157 0.028 1.108) 3.346 0.966 ( -3.305 -0.387 -12.050) 12.501 1.002 ( -6.988 0.377 -10.124) 12.308 1.320 ( -1.142 0.312 -10.531) 10.597 1.338 ( -3.323 -0.378 -10.154) 10.690 2.084 ( -13.747 0.155 -31.185) 34.081 2.263 ( 0.390 -0.108 6.211) 6.224 2.722 ( 5.209 0.381 3.335) 6.197 2.781 ( -0.706 -0.537 1.324) 1.594 2.863 ( -1.950 0.193 3.791) 4.267 2.925 ( 3.648 -0.093 -1.228) 3.850 3.242 ( 4.382 0.073 -7.650) 8.817 3.325 ( 5.645 0.336 4.337) 7.126 3.399 ( -2.376 -0.611 4.571) 5.188 3.800 ( 5.851 2.482 -1.157) 6.460 3.912 ( 2.106 -2.185 -0.046) 3.035 4.008 ( 0.374 -0.191 4.235) 4.256 4.124 ( -6.352 0.154 1.965) 6.651 4.334 ( 4.287 0.467 0.487) 4.340 4.403 ( -3.875 -0.662 0.253) 3.939 4.692 ( -7.305 0.259 -3.841) 8.257 5.210 ( 1.158 0.018 -4.081) 4.242 5.733 ( 4.325 -0.161 3.740) 5.720 5.786 ( -2.414 0.076 3.678) 4.400 6.084 ( 0.995 -1.094 -0.970) 1.769 6.115 ( -1.197 1.888 0.540) 2.300 6.159 ( -3.815 -0.459 -3.785) 5.393 6.691 ( 7.774 1.062 0.493) 7.862 6.790 ( 0.874 -2.232 0.252) 2.410 6.837 ( 0.937 -0.021 0.949) 1.334 6.966 ( -2.734 0.346 0.630) 2.827 7.177 ( -8.630 0.482 10.750) 13.794 7.522 ( 2.997 0.841 -5.297) 6.144 7.591 ( -2.423 -2.077 -6.204) 6.976 7.619 ( -4.329 1.126 -5.188) 6.850 8.011 ( 1.560 0.194 -1.981) 2.530 8.190 ( 3.486 0.219 -1.280) 3.720 8.334 ( -1.560 -0.430 6.481) 6.680 8.677 ( 2.649 0.350 2.227) 3.478 8.704 ( -0.067 -0.060 2.282) 2.284 8.820 ( -1.128 -0.165 2.454) 2.706 8.966 ( 2.897 0.058 0.742) 2.991 ======================= Grid point 136 (61/78) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -0.000 0.000 1.907) 1.907 0.671 ( 0.000 -0.000 -21.268) 21.268 0.671 ( 0.000 -0.000 -21.268) 21.268 1.237 ( 0.000 -0.000 -2.814) 2.814 1.237 ( 0.000 -0.000 -2.814) 2.814 1.390 ( 0.000 -0.000 -43.792) 43.792 2.375 ( -0.000 0.000 7.819) 7.819 2.801 ( -0.000 0.000 1.328) 1.328 2.801 ( -0.000 0.000 1.328) 1.328 2.842 ( 0.000 -0.000 -1.051) 1.051 2.927 ( 0.000 -0.000 -4.825) 4.825 3.239 ( -0.000 0.000 1.256) 1.256 3.424 ( -0.000 0.000 2.432) 2.432 3.424 ( -0.000 0.000 2.432) 2.432 3.820 ( -0.000 0.000 0.048) 0.048 3.964 ( 0.000 -0.000 -2.067) 2.067 4.054 ( -0.000 0.000 1.884) 1.884 4.054 ( -0.000 0.000 1.884) 1.884 4.387 ( -0.000 0.000 0.971) 0.971 4.387 ( -0.000 0.000 0.971) 0.971 4.548 ( 0.000 -0.000 -5.657) 5.657 5.159 ( 0.000 -0.000 -3.726) 3.726 5.851 ( -0.000 0.000 6.903) 6.903 5.851 ( -0.000 0.000 6.903) 6.903 6.046 ( 0.000 -0.000 -2.805) 2.805 6.123 ( -0.000 0.000 1.387) 1.387 6.123 ( -0.000 0.000 1.387) 1.387 6.677 ( 0.000 -0.000 -3.343) 3.343 6.856 ( -0.000 0.000 0.179) 0.179 6.856 ( -0.000 0.000 0.179) 0.179 6.981 ( -0.000 0.000 3.307) 3.307 7.257 ( -0.000 0.000 9.496) 9.496 7.447 ( 0.000 -0.000 -8.571) 8.571 7.447 ( 0.000 -0.000 -8.571) 8.571 7.539 ( 0.000 -0.000 -1.456) 1.456 7.969 ( 0.000 -0.000 -4.249) 4.249 8.211 ( 0.000 -0.000 -0.816) 0.816 8.439 ( -0.000 0.000 9.388) 9.388 8.738 ( -0.000 0.000 2.225) 2.225 8.738 ( -0.000 0.000 2.225) 2.225 8.817 ( 0.000 -0.000 -0.092) 0.092 8.999 ( 0.000 -0.000 -0.546) 0.546 ======================= Grid point 155 (62/78) ======================= q-point: ( 0.25 -0.75 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.180 ( 0.000 -0.000 0.000) 0.000 1.134 ( 0.000 -0.000 0.000) 0.000 1.141 ( 0.000 -0.000 -0.000) 0.000 1.955 ( 0.000 -0.000 0.000) 0.000 2.036 ( 0.000 -0.000 0.000) 0.000 2.210 ( -0.000 -0.000 -0.000) 0.000 2.285 ( -0.000 0.000 0.000) 0.000 2.394 ( 0.000 -0.000 0.000) 0.000 2.562 ( -0.000 -0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 -0.000 0.000) 0.000 3.069 ( 0.000 -0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.466 ( -0.000 -0.000 0.000) 0.000 3.619 ( 0.000 -0.000 0.000) 0.000 3.808 ( -0.000 -0.000 -0.000) 0.000 4.097 ( 0.000 0.000 -0.000) 0.000 4.119 ( -0.000 -0.000 0.000) 0.000 4.213 ( 0.000 -0.000 0.000) 0.000 4.829 ( 0.000 -0.000 0.000) 0.000 4.886 ( 0.000 -0.000 0.000) 0.000 5.151 ( 0.000 -0.000 0.000) 0.000 5.520 ( 0.000 -0.000 0.000) 0.000 5.704 ( 0.000 -0.000 0.000) 0.000 6.057 ( 0.000 -0.000 0.000) 0.000 6.202 ( 0.000 -0.000 0.000) 0.000 6.307 ( 0.000 -0.000 0.000) 0.000 6.472 ( 0.000 -0.000 0.000) 0.000 6.717 ( 0.000 -0.000 0.000) 0.000 6.859 ( 0.000 -0.000 0.000) 0.000 7.395 ( 0.000 0.000 -0.000) 0.000 7.399 ( 0.000 -0.000 0.000) 0.000 7.499 ( 0.000 -0.000 0.000) 0.000 7.614 ( 0.000 -0.000 0.000) 0.000 7.859 ( 0.000 -0.000 0.000) 0.000 8.214 ( -0.000 -0.000 0.000) 0.000 8.221 ( 0.000 0.000 -0.000) 0.000 8.229 ( 0.000 -0.000 -0.000) 0.000 8.277 ( 0.000 -0.000 0.000) 0.000 8.690 ( -0.000 -0.000 0.000) 0.000 8.768 ( 0.000 -0.000 0.000) 0.000 8.800 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 162 (63/78) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 1.919 0.013 0.000) 1.919 1.072 ( 4.710 0.912 0.000) 4.798 1.146 ( -0.768 0.097 -0.000) 0.775 1.416 ( 20.413 0.279 0.000) 20.415 1.492 ( 15.180 -4.029 0.000) 15.706 2.355 ( 8.299 -0.221 0.000) 8.302 2.409 ( -2.601 3.146 0.000) 4.082 2.538 ( -7.096 -0.736 -0.000) 7.134 2.669 ( -4.474 -1.426 -0.000) 4.696 2.719 ( 5.329 -0.857 0.000) 5.398 2.863 ( 0.051 2.691 0.000) 2.692 2.975 ( -3.082 3.011 0.000) 4.309 3.293 ( -7.561 -4.281 -0.000) 8.689 3.393 ( 9.828 1.698 0.000) 9.974 3.596 ( -2.899 2.852 0.000) 4.067 3.743 ( 7.627 -12.135 -0.000) 14.333 3.952 ( -7.656 4.480 0.000) 8.870 4.296 ( 0.586 1.631 0.000) 1.733 4.401 ( 0.753 5.794 0.000) 5.843 4.575 ( 0.681 -4.178 -0.000) 4.233 5.050 ( -2.149 0.053 -0.000) 2.150 5.270 ( 10.555 -0.346 0.000) 10.560 5.810 ( -1.377 -4.629 -0.000) 4.829 6.073 ( 1.657 -0.693 0.000) 1.796 6.147 ( 1.852 3.443 0.000) 3.910 6.248 ( 0.931 2.867 0.000) 3.014 6.282 ( -3.927 2.244 0.000) 4.523 6.437 ( 2.301 -3.021 -0.000) 3.798 6.761 ( -1.615 -2.117 -0.000) 2.662 6.878 ( -2.343 0.187 -0.000) 2.350 6.955 ( 2.725 6.374 0.000) 6.932 7.376 ( 0.294 0.315 0.000) 0.431 7.415 ( -3.444 -0.772 -0.000) 3.530 7.518 ( -0.018 -0.936 -0.000) 0.936 7.812 ( -4.276 1.164 -0.000) 4.431 7.891 ( 0.843 1.659 0.000) 1.861 8.021 ( 16.280 -1.312 0.000) 16.333 8.255 ( -8.078 -4.628 -0.000) 9.310 8.504 ( -6.465 -0.230 -0.000) 6.469 8.590 ( -0.174 0.824 0.000) 0.843 8.841 ( -2.408 -1.526 -0.000) 2.851 9.025 ( -1.858 1.571 0.000) 2.433 ======================= Grid point 170 (64/78) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 2.451 1.892 0.000) 3.096 1.108 ( 1.519 0.231 0.000) 1.536 1.140 ( -0.336 -0.263 -0.000) 0.427 1.717 ( 17.167 -2.643 0.000) 17.369 1.820 ( 13.901 -8.392 -0.000) 16.237 2.250 ( -6.118 9.545 0.000) 11.338 2.380 ( -1.669 0.033 -0.000) 1.670 2.425 ( -8.059 0.924 -0.000) 8.112 2.669 ( -3.356 -4.464 -0.000) 5.585 2.731 ( 2.569 0.973 0.000) 2.747 2.826 ( -4.199 4.276 0.000) 5.993 3.002 ( 4.390 -3.947 -0.000) 5.904 3.239 ( -0.375 1.561 0.000) 1.605 3.483 ( 1.861 6.420 0.000) 6.684 3.583 ( 8.146 -1.069 0.000) 8.216 3.808 ( -3.367 -1.704 -0.000) 3.774 4.000 ( 12.382 1.331 0.000) 12.453 4.199 ( -4.392 6.311 0.000) 7.689 4.385 ( -2.041 -2.448 -0.000) 3.187 4.663 ( 0.644 -6.658 -0.000) 6.690 4.982 ( -5.295 0.976 -0.000) 5.384 5.397 ( 9.221 3.024 0.000) 9.704 5.876 ( 0.374 -4.473 -0.000) 4.489 5.995 ( -5.696 5.941 0.000) 8.230 6.123 ( 1.513 2.442 0.000) 2.873 6.206 ( 0.913 -1.996 -0.000) 2.195 6.302 ( 2.468 -0.455 0.000) 2.510 6.541 ( 1.710 -4.753 -0.000) 5.051 6.755 ( -0.642 3.718 0.000) 3.773 6.827 ( -1.970 -1.645 -0.000) 2.566 6.958 ( 0.849 -2.703 -0.000) 2.833 7.339 ( -1.982 0.898 -0.000) 2.176 7.409 ( -5.085 -4.103 -0.000) 6.534 7.526 ( 0.387 -0.237 -0.000) 0.454 7.706 ( -4.998 1.708 -0.000) 5.282 7.910 ( 2.733 0.109 0.000) 2.736 8.216 ( -0.737 -3.605 -0.000) 3.679 8.260 ( 4.305 -0.100 0.000) 4.306 8.384 ( -0.655 3.652 0.000) 3.710 8.568 ( 0.705 3.055 0.000) 3.136 8.866 ( -2.093 -5.368 -0.000) 5.762 8.952 ( -3.908 2.004 -0.000) 4.392 ======================= Grid point 171 (65/78) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 2.090 0.053 -0.748) 2.221 1.112 ( 1.193 0.059 0.109) 1.199 1.136 ( -0.112 0.124 -0.314) 0.356 1.714 ( 14.629 -1.597 0.780) 14.736 1.749 ( 15.946 -0.892 4.651) 16.635 2.353 ( -2.154 -2.211 -0.481) 3.124 2.366 ( -7.255 -2.167 -3.059) 8.166 2.436 ( -2.056 7.625 0.367) 7.906 2.605 ( -5.930 -2.835 1.387) 6.718 2.812 ( 0.295 4.536 3.367) 5.657 2.887 ( -2.228 1.565 1.954) 3.351 2.969 ( 3.429 -2.312 2.812) 5.001 3.247 ( 0.318 -4.679 3.521) 5.864 3.548 ( 4.741 4.332 -2.617) 6.935 3.572 ( 5.894 -1.479 0.690) 6.116 3.771 ( -5.678 -0.695 -1.910) 6.031 3.977 ( 12.001 -4.168 1.042) 12.747 4.269 ( -2.350 4.130 -1.819) 5.088 4.382 ( -0.365 4.085 -2.952) 5.054 4.570 ( -1.066 -4.431 -0.495) 4.584 4.988 ( -5.363 0.257 -0.875) 5.440 5.394 ( 9.056 0.035 -3.284) 9.634 5.770 ( 0.961 -3.430 -4.219) 5.521 6.045 ( -3.824 1.510 -2.876) 5.017 6.140 ( 0.675 1.329 -2.471) 2.886 6.179 ( -1.132 2.773 -1.253) 3.247 6.325 ( 3.063 0.596 -0.667) 3.191 6.450 ( 2.432 -3.216 -1.887) 4.452 6.755 ( -0.825 -2.609 1.233) 3.001 6.857 ( -2.309 0.917 1.647) 2.981 6.968 ( -0.162 5.745 -1.101) 5.852 7.350 ( -5.983 -2.267 -1.049) 6.484 7.373 ( -1.209 -0.279 2.178) 2.506 7.550 ( -0.152 0.026 4.894) 4.897 7.760 ( -4.873 1.368 3.131) 5.952 7.940 ( 2.400 2.183 1.357) 3.517 8.144 ( -0.695 -3.957 -0.339) 4.032 8.265 ( 4.863 -2.728 2.252) 6.014 8.447 ( 1.090 2.598 1.479) 3.182 8.594 ( 0.607 0.432 0.103) 0.752 8.792 ( -3.005 -2.396 -1.154) 4.013 8.967 ( -3.489 1.645 -1.822) 4.266 ======================= Grid point 177 (66/78) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 2.730 2.674 0.000) 3.821 1.117 ( 0.329 0.231 0.000) 0.402 1.139 ( -0.135 -0.115 -0.000) 0.178 1.918 ( 5.277 5.882 0.000) 7.902 1.978 ( -0.783 13.398 0.000) 13.421 2.122 ( 4.578 -9.232 -0.000) 10.304 2.265 ( -3.041 0.274 -0.000) 3.053 2.423 ( 0.946 -3.946 -0.000) 4.058 2.665 ( -5.960 0.050 -0.000) 5.960 2.744 ( 2.945 -2.459 -0.000) 3.836 2.829 ( 2.017 -4.872 -0.000) 5.273 3.006 ( -4.998 -0.449 -0.000) 5.018 3.195 ( 2.497 9.812 0.000) 10.125 3.460 ( 5.727 1.922 0.000) 6.041 3.641 ( -0.812 -0.912 -0.000) 1.221 3.888 ( 7.554 5.305 0.000) 9.231 4.007 ( -6.522 5.552 0.000) 8.565 4.140 ( 12.286 1.095 0.000) 12.334 4.386 ( -3.416 -3.627 -0.000) 4.982 4.728 ( -5.271 -2.168 -0.000) 5.699 4.921 ( -2.035 -3.606 -0.000) 4.140 5.446 ( 6.703 6.635 0.000) 9.432 5.827 ( -4.438 3.752 0.000) 5.812 5.964 ( 2.467 -3.542 -0.000) 4.316 6.131 ( 1.345 0.155 0.000) 1.354 6.270 ( 2.828 -1.991 -0.000) 3.459 6.325 ( -2.319 -1.823 -0.000) 2.950 6.582 ( -1.897 0.658 -0.000) 2.008 6.669 ( 0.383 4.252 0.000) 4.269 6.838 ( -2.852 -3.493 -0.000) 4.510 7.061 ( 2.320 -6.201 -0.000) 6.621 7.323 ( -0.789 0.179 -0.000) 0.809 7.342 ( -7.377 -3.445 -0.000) 8.142 7.544 ( -0.763 0.005 -0.000) 0.763 7.660 ( -0.639 -2.984 -0.000) 3.052 7.967 ( 1.621 -3.600 -0.000) 3.948 8.144 ( -5.761 6.169 0.000) 8.440 8.248 ( 2.171 -0.093 0.000) 2.173 8.467 ( 4.752 1.500 0.000) 4.983 8.525 ( 3.993 4.495 0.000) 6.012 8.844 ( -5.369 -0.073 -0.000) 5.370 8.944 ( -0.929 -5.344 -0.000) 5.424 ======================= Grid point 179 (67/78) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 2.075 1.456 -0.926) 2.699 1.123 ( 0.586 0.400 0.053) 0.712 1.135 ( -0.035 -0.199 -0.237) 0.311 1.942 ( 9.872 -2.806 -2.095) 10.475 1.974 ( 7.700 -3.078 0.245) 8.296 2.215 ( -2.343 9.374 3.817) 10.389 2.291 ( -5.486 1.595 -0.483) 5.733 2.391 ( 0.505 -1.663 -0.168) 1.746 2.591 ( -1.823 -2.667 -1.918) 3.757 2.743 ( -3.041 1.723 0.262) 3.505 2.849 ( 0.831 -1.790 7.747) 7.994 2.997 ( -4.385 -1.524 2.155) 5.118 3.355 ( 7.213 3.714 5.420) 9.757 3.493 ( 1.724 2.241 -0.471) 2.867 3.607 ( -2.728 0.996 -2.887) 4.094 3.843 ( 8.460 -5.453 -2.290) 10.322 4.103 ( -5.177 8.327 -2.135) 10.035 4.199 ( 13.659 2.952 -1.509) 14.055 4.340 ( -3.871 -0.903 -0.189) 3.979 4.644 ( -1.419 -6.290 -2.341) 6.860 4.890 ( -6.070 -0.212 -0.623) 6.105 5.493 ( 7.053 3.097 -3.726) 8.557 5.838 ( 0.027 -1.119 -4.808) 4.937 5.900 ( -5.090 0.780 -0.784) 5.209 6.141 ( 2.212 2.160 -0.755) 3.183 6.191 ( 1.795 -1.392 -3.927) 4.537 6.347 ( 0.856 0.516 0.461) 1.100 6.541 ( 0.804 -3.162 -1.960) 3.806 6.735 ( -0.829 4.037 -0.108) 4.122 6.817 ( -1.954 -0.992 2.036) 2.991 6.959 ( 0.756 -4.640 -1.851) 5.053 7.277 ( -9.161 -3.211 -2.009) 9.914 7.361 ( -0.449 0.069 4.601) 4.624 7.574 ( 1.916 -0.823 3.889) 4.413 7.670 ( -4.061 0.432 3.948) 5.680 7.942 ( -0.397 -1.404 1.687) 2.230 8.184 ( -2.510 -1.282 -0.003) 2.818 8.273 ( 2.038 3.710 -0.445) 4.256 8.500 ( 7.431 1.284 2.757) 8.030 8.591 ( 2.310 2.979 0.177) 3.774 8.814 ( -2.950 -3.947 -1.767) 5.235 8.881 ( -4.348 -0.311 -0.386) 4.377 ======================= Grid point 180 (68/78) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 1.773 0.011 -1.152) 2.114 1.121 ( 0.475 -0.271 -0.355) 0.651 1.132 ( 0.041 0.198 -0.322) 0.380 1.847 ( 6.950 0.560 -4.712) 8.416 2.004 ( 6.635 0.519 0.924) 6.720 2.130 ( -5.235 -3.221 -10.136) 11.854 2.374 ( -1.608 -0.289 1.560) 2.259 2.440 ( 1.809 2.504 6.053) 6.796 2.589 ( -0.946 -0.427 4.087) 4.217 2.799 ( -6.142 1.104 3.031) 6.938 2.958 ( 1.259 0.566 7.303) 7.432 3.051 ( -1.899 -0.174 7.468) 7.708 3.394 ( 7.550 -4.995 2.343) 9.351 3.486 ( -2.611 0.807 -3.861) 4.731 3.648 ( 4.035 8.848 -4.124) 10.563 3.728 ( 3.301 -6.770 1.543) 7.688 4.135 ( 5.447 -2.724 -3.174) 6.867 4.170 ( -3.115 3.155 -3.923) 5.920 4.348 ( 3.667 3.645 -2.823) 5.891 4.526 ( -2.331 -3.425 -2.001) 4.601 4.875 ( -6.674 0.157 -1.702) 6.889 5.435 ( 6.233 -0.014 -6.785) 9.214 5.733 ( 3.092 -1.595 -4.548) 5.726 5.909 ( -6.819 1.841 -3.062) 7.698 6.121 ( 1.444 -0.925 -2.338) 2.899 6.171 ( 0.228 2.243 -1.677) 2.809 6.349 ( 4.297 0.312 0.559) 4.344 6.461 ( 1.467 -2.828 -2.314) 3.938 6.762 ( -0.403 -0.771 1.032) 1.350 6.839 ( -0.813 -0.413 -1.088) 1.420 6.937 ( -4.109 4.644 1.782) 6.452 7.199 ( -9.481 -2.095 -2.594) 10.050 7.435 ( 1.939 -0.447 5.147) 5.518 7.639 ( 0.491 0.098 5.705) 5.727 7.742 ( -4.248 0.818 2.847) 5.178 7.970 ( -1.550 1.377 2.100) 2.951 8.151 ( 0.870 -3.193 1.039) 3.469 8.291 ( 1.549 0.304 -1.425) 2.127 8.579 ( 6.150 1.527 2.453) 6.795 8.619 ( 3.164 1.323 1.110) 3.604 8.730 ( -2.696 -3.182 -0.936) 4.274 8.891 ( -4.154 1.106 0.033) 4.299 ======================= Grid point 185 (69/78) ======================= q-point: ( 0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 1.947 2.522 0.000) 3.187 1.112 ( -0.093 0.771 0.000) 0.777 1.140 ( -0.143 -0.297 -0.000) 0.329 1.700 ( -0.975 16.245 0.000) 16.274 1.744 ( -5.066 15.509 0.000) 16.315 2.295 ( 4.370 -4.542 -0.000) 6.303 2.359 ( 3.018 -6.536 -0.000) 7.199 2.530 ( 2.495 -4.416 -0.000) 5.072 2.570 ( -6.921 -2.698 -0.000) 7.428 2.835 ( -1.880 1.942 0.000) 2.703 2.873 ( 1.885 -0.931 0.000) 2.102 2.951 ( -2.288 -0.834 -0.000) 2.435 3.140 ( 5.650 0.423 0.000) 5.665 3.529 ( 4.474 1.736 0.000) 4.799 3.612 ( -1.908 4.825 0.000) 5.189 3.745 ( 4.629 12.655 0.000) 13.475 3.942 ( -2.122 -0.450 -0.000) 2.169 4.294 ( 1.379 -3.041 -0.000) 3.339 4.427 ( 3.817 -2.238 -0.000) 4.425 4.599 ( -9.035 1.014 -0.000) 9.092 4.994 ( 0.445 -4.879 -0.000) 4.899 5.396 ( 3.214 9.695 0.000) 10.214 5.763 ( 0.365 0.611 0.000) 0.712 6.053 ( 2.966 -1.502 0.000) 3.325 6.152 ( 1.599 -0.919 -0.000) 1.844 6.279 ( -7.014 -2.231 -0.000) 7.360 6.328 ( 2.186 1.064 0.000) 2.431 6.471 ( -4.137 3.925 0.000) 5.703 6.689 ( 4.273 -0.407 0.000) 4.293 6.852 ( -1.712 -3.019 -0.000) 3.471 7.087 ( -6.314 0.040 -0.000) 6.314 7.329 ( 1.273 -4.474 -0.000) 4.652 7.366 ( -0.920 -3.363 -0.000) 3.486 7.516 ( -1.827 -0.674 -0.000) 1.947 7.738 ( 1.039 -4.842 -0.000) 4.952 7.981 ( -4.134 4.773 0.000) 6.314 8.074 ( 4.110 -5.010 -0.000) 6.480 8.228 ( 0.789 8.896 0.000) 8.931 8.433 ( 1.971 1.374 0.000) 2.403 8.578 ( 2.736 -0.015 0.000) 2.737 8.804 ( -2.672 -3.018 -0.000) 4.031 9.002 ( -0.942 -3.855 -0.000) 3.969 ======================= Grid point 186 (70/78) ======================= q-point: ( 0.50 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 1.465 2.027 -0.954) 2.677 1.120 ( 0.190 0.510 -0.041) 0.546 1.138 ( -0.017 -0.020 -0.167) 0.169 1.908 ( -3.286 10.198 -0.967) 10.758 1.974 ( -0.443 10.907 2.943) 11.306 2.214 ( 2.920 -5.876 -5.078) 8.297 2.275 ( 5.187 -0.861 3.780) 6.475 2.460 ( 0.633 -5.887 -0.026) 5.921 2.551 ( -4.211 1.418 -0.288) 4.453 2.771 ( 1.578 -5.854 0.243) 6.068 2.907 ( -2.436 -1.940 6.372) 7.092 2.950 ( -1.120 -2.351 3.066) 4.023 3.278 ( 3.993 11.761 3.319) 12.856 3.537 ( 0.161 -1.625 0.878) 1.854 3.624 ( 4.760 -0.689 -2.129) 5.259 3.842 ( -8.299 6.402 -3.817) 11.155 4.033 ( 9.293 6.862 -0.724) 11.575 4.271 ( -1.309 -0.533 1.558) 2.104 4.362 ( 5.991 -2.015 -3.556) 7.252 4.602 ( -8.421 0.693 -1.904) 8.662 4.900 ( -0.317 -6.248 -1.073) 6.348 5.494 ( 3.146 7.027 -3.853) 8.609 5.767 ( -0.666 2.306 -2.143) 3.218 5.964 ( 0.732 -6.254 -2.796) 6.890 6.142 ( 1.386 1.459 -1.486) 2.502 6.224 ( -1.650 -1.210 -3.111) 3.724 6.345 ( 1.329 1.177 -0.540) 1.856 6.507 ( -3.207 3.609 -2.756) 5.560 6.711 ( 2.833 1.132 1.605) 3.447 6.822 ( -0.959 -3.019 1.858) 3.673 7.041 ( -4.024 -4.024 -2.405) 6.178 7.229 ( -3.045 -6.687 -1.657) 7.532 7.361 ( 0.398 -0.068 3.756) 3.777 7.564 ( -1.539 0.853 5.452) 5.729 7.693 ( 0.815 -4.521 3.104) 5.544 7.974 ( -2.340 -4.325 1.572) 5.163 8.105 ( 0.721 4.961 0.488) 5.037 8.287 ( 2.694 2.147 -0.785) 3.533 8.535 ( 2.030 5.966 3.114) 7.029 8.589 ( 3.189 1.754 0.007) 3.639 8.759 ( -4.066 -1.502 -1.191) 4.495 8.919 ( -1.064 -5.575 -1.115) 5.784 ======================= Grid point 187 (71/78) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 1.197 1.189 -1.152) 2.044 1.126 ( 0.049 0.473 -0.346) 0.588 1.131 ( 0.137 -0.221 -0.491) 0.555 1.940 ( 2.582 -1.145 -7.747) 8.246 1.990 ( -1.971 1.915 -7.772) 8.243 2.121 ( -3.501 -2.374 -3.962) 5.796 2.350 ( 3.843 3.769 4.077) 6.753 2.466 ( 4.169 2.726 6.669) 8.324 2.606 ( -0.677 -0.011 4.503) 4.554 2.714 ( -2.941 -3.668 2.196) 5.189 2.991 ( 0.057 -1.605 8.626) 8.774 3.008 ( -2.257 -0.924 8.604) 8.943 3.418 ( -3.887 -3.157 -6.584) 8.272 3.526 ( 4.015 10.252 2.710) 11.339 3.629 ( 9.138 -0.241 2.149) 9.390 3.834 ( -3.588 1.865 -5.584) 6.894 4.051 ( 3.377 0.162 -2.752) 4.360 4.215 ( -4.018 -2.704 -4.344) 6.506 4.369 ( 7.513 4.898 -1.344) 9.068 4.548 ( -4.663 -2.161 -4.047) 6.542 4.806 ( -3.189 -3.551 -1.117) 4.902 5.485 ( 3.308 3.346 -7.671) 8.999 5.769 ( -0.598 2.491 -3.042) 3.977 5.835 ( -1.042 -4.361 -2.687) 5.228 6.142 ( 0.174 2.006 -2.836) 3.479 6.160 ( 0.774 -1.626 -2.401) 3.001 6.386 ( 4.364 3.192 2.574) 5.988 6.490 ( -1.900 1.058 -4.193) 4.723 6.756 ( 1.104 1.363 1.547) 2.339 6.815 ( -1.756 -0.913 1.680) 2.596 6.922 ( -2.118 -6.728 -1.419) 7.194 7.112 ( -6.619 -4.318 -2.758) 8.370 7.454 ( 1.304 1.549 6.048) 6.378 7.660 ( -0.595 0.695 4.776) 4.863 7.689 ( -0.306 -2.129 3.188) 3.846 7.953 ( -2.252 -3.051 3.071) 4.880 8.161 ( -0.790 1.386 0.479) 1.665 8.309 ( 3.764 3.225 -1.903) 5.310 8.616 ( 2.393 2.535 0.884) 3.597 8.636 ( 3.814 0.786 0.982) 4.016 8.746 ( -3.731 0.798 0.113) 3.817 8.838 ( -1.906 -3.963 1.549) 4.662 ======================= Grid point 188 (72/78) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 1.346 -0.002 -0.149) 1.354 1.115 ( 0.114 -0.170 -1.408) 1.423 1.120 ( -0.477 0.123 -1.215) 1.311 1.756 ( 0.714 2.621 -15.009) 15.253 1.797 ( -4.666 -2.796 -16.539) 17.410 2.100 ( -0.791 0.213 3.152) 3.257 2.464 ( 4.208 -0.647 3.742) 5.668 2.592 ( 4.136 1.015 5.973) 7.336 2.664 ( 0.679 -0.101 5.580) 5.623 2.737 ( -7.296 -0.289 2.834) 7.833 3.110 ( 2.735 0.005 8.336) 8.773 3.150 ( -2.127 0.082 9.770) 10.000 3.233 ( -4.160 0.139 -12.429) 13.107 3.561 ( 7.348 -1.000 -9.294) 11.890 3.718 ( 7.489 2.656 4.981) 9.378 3.800 ( 0.731 -3.029 5.190) 6.053 4.001 ( -5.286 2.380 -4.848) 7.557 4.135 ( -1.818 -1.485 -2.465) 3.404 4.388 ( 5.476 2.233 -3.448) 6.846 4.451 ( -2.281 -2.050 -3.234) 4.457 4.764 ( -4.882 0.089 -1.377) 5.073 5.388 ( 2.868 -0.024 -8.201) 8.689 5.730 ( 3.054 -0.498 -2.510) 3.984 5.784 ( -4.032 0.556 -2.308) 4.679 6.111 ( 1.114 -0.800 -1.580) 2.092 6.128 ( -0.905 0.938 -1.880) 2.288 6.366 ( -1.029 0.303 -8.112) 8.182 6.541 ( 8.889 -0.605 8.228) 12.128 6.781 ( 0.803 -0.313 0.981) 1.306 6.816 ( -0.278 -1.527 -0.622) 1.672 6.898 ( -8.129 2.982 4.895) 9.947 7.031 ( -6.809 -0.969 -2.649) 7.370 7.540 ( 2.041 -0.032 3.550) 4.095 7.697 ( 0.122 -0.629 0.861) 1.073 7.715 ( -1.977 0.625 -0.008) 2.073 7.979 ( -1.777 0.389 3.329) 3.793 8.171 ( -0.486 -0.637 1.002) 1.283 8.306 ( 3.644 0.146 -2.318) 4.322 8.633 ( 2.160 -0.982 0.391) 2.404 8.664 ( -0.910 2.010 -0.161) 2.212 8.749 ( 1.965 -1.182 2.478) 3.376 8.872 ( -1.881 0.259 4.490) 4.875 ======================= Grid point 196 (73/78) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( -0.000 0.000 1.505) 1.505 1.073 ( 0.000 -0.000 -4.908) 4.908 1.073 ( 0.000 -0.000 -4.908) 4.908 1.510 ( 0.000 -0.000 -16.649) 16.649 1.510 ( 0.000 -0.000 -16.649) 16.649 2.159 ( -0.000 0.000 5.124) 5.124 2.398 ( 0.000 -0.000 -17.628) 17.628 2.729 ( -0.000 0.000 3.783) 3.783 2.729 ( -0.000 0.000 3.783) 3.783 2.743 ( -0.000 0.000 8.044) 8.044 3.019 ( 0.000 -0.000 -8.992) 8.992 3.275 ( -0.000 0.000 8.380) 8.380 3.275 ( -0.000 0.000 8.380) 8.380 3.430 ( 0.000 -0.000 -12.206) 12.206 3.873 ( 0.000 -0.000 -3.501) 3.501 3.916 ( -0.000 0.000 7.600) 7.600 3.916 ( -0.000 0.000 7.600) 7.600 4.057 ( 0.000 -0.000 -4.067) 4.067 4.387 ( 0.000 -0.000 -2.192) 2.192 4.387 ( 0.000 -0.000 -2.192) 2.192 4.693 ( 0.000 -0.000 -3.167) 3.167 5.298 ( 0.000 -0.000 -6.501) 6.501 5.737 ( -0.000 0.000 0.164) 0.164 5.737 ( -0.000 0.000 0.164) 0.164 6.107 ( 0.000 -0.000 -0.328) 0.328 6.107 ( 0.000 -0.000 -0.328) 0.328 6.218 ( 0.000 -0.000 -8.815) 8.815 6.769 ( 0.000 -0.000 -1.351) 1.351 6.823 ( -0.000 0.000 1.726) 1.726 6.823 ( -0.000 0.000 1.726) 1.726 6.851 ( -0.000 0.000 11.949) 11.949 6.962 ( -0.000 0.000 1.150) 1.150 7.578 ( 0.000 -0.000 -0.006) 0.006 7.668 ( 0.000 -0.000 -4.717) 4.717 7.668 ( 0.000 -0.000 -4.717) 4.717 8.019 ( -0.000 0.000 2.562) 2.562 8.183 ( -0.000 0.000 2.174) 2.174 8.308 ( 0.000 -0.000 -1.376) 1.376 8.668 ( -0.000 0.000 1.796) 1.796 8.668 ( -0.000 0.000 1.796) 1.796 8.782 ( -0.000 0.000 1.702) 1.702 8.942 ( -0.000 0.000 4.682) 4.682 ======================= Grid point 240 (74/78) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 1.909 0.053 0.000) 1.910 1.124 ( 0.656 -0.229 0.000) 0.695 1.137 ( -0.007 0.213 0.000) 0.213 1.911 ( 10.121 -2.424 0.000) 10.407 1.937 ( 13.988 0.107 0.000) 13.989 2.253 ( -5.619 0.255 -0.000) 5.625 2.330 ( -3.674 -1.426 -0.000) 3.941 2.426 ( -0.371 7.008 0.000) 7.017 2.542 ( -1.622 -5.355 -0.000) 5.595 2.778 ( -5.587 1.846 -0.000) 5.884 2.797 ( -1.339 3.437 0.000) 3.688 2.939 ( -5.012 -2.854 -0.000) 5.767 3.318 ( 12.109 -3.005 0.000) 12.476 3.516 ( -2.078 1.051 -0.000) 2.328 3.682 ( -6.038 2.690 -0.000) 6.610 3.791 ( 12.920 -1.255 0.000) 12.980 4.168 ( 9.264 -7.050 -0.000) 11.641 4.215 ( -4.528 4.565 0.000) 6.429 4.410 ( 2.363 6.385 0.000) 6.808 4.566 ( -0.520 -4.899 -0.000) 4.926 4.902 ( -6.948 0.655 -0.000) 6.979 5.546 ( 7.712 0.198 0.000) 7.715 5.807 ( 0.485 -4.002 -0.000) 4.031 5.958 ( -8.073 3.419 -0.000) 8.767 6.183 ( 1.816 -1.464 -0.000) 2.333 6.201 ( 0.896 2.684 0.000) 2.830 6.373 ( 1.743 1.132 0.000) 2.078 6.506 ( 3.396 -1.778 -0.000) 3.833 6.742 ( 0.078 -2.799 -0.000) 2.801 6.803 ( -2.062 0.379 -0.000) 2.097 6.979 ( -1.099 4.970 0.000) 5.090 7.248 ( -9.004 -2.506 -0.000) 9.346 7.328 ( -0.749 0.511 0.000) 0.907 7.523 ( 1.729 -1.524 -0.000) 2.305 7.658 ( -4.825 1.700 -0.000) 5.116 7.929 ( -2.543 1.388 0.000) 2.897 8.142 ( 1.359 -3.575 -0.000) 3.824 8.313 ( 2.950 0.453 0.000) 2.985 8.510 ( 7.215 2.155 0.000) 7.529 8.613 ( 2.415 0.045 0.000) 2.415 8.756 ( -2.969 -3.096 -0.000) 4.289 8.906 ( -6.107 1.730 -0.000) 6.347 ======================= Grid point 247 (75/78) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 1.174 1.138 0.000) 1.635 1.129 ( 0.275 0.583 0.000) 0.645 1.137 ( 0.089 -0.193 -0.000) 0.212 2.015 ( -1.543 0.452 -0.000) 1.608 2.082 ( 4.271 5.083 0.000) 6.639 2.165 ( 1.113 -0.683 -0.000) 1.305 2.278 ( 2.551 3.757 0.000) 4.542 2.411 ( 3.884 -0.109 0.000) 3.885 2.582 ( -4.575 -0.088 -0.000) 4.576 2.690 ( -2.497 -4.885 -0.000) 5.486 2.802 ( 1.747 -2.414 -0.000) 2.980 2.886 ( -6.406 -2.861 -0.000) 7.015 3.437 ( 7.413 10.842 0.000) 13.134 3.500 ( -1.913 -2.588 -0.000) 3.218 3.608 ( 2.105 -0.820 0.000) 2.259 4.000 ( 0.332 3.440 0.000) 3.456 4.032 ( 1.816 -0.434 0.000) 1.867 4.285 ( -3.033 -0.444 -0.000) 3.065 4.401 ( 10.792 5.447 0.000) 12.089 4.616 ( -5.248 -1.696 -0.000) 5.516 4.824 ( -3.048 -4.125 -0.000) 5.129 5.610 ( 4.480 4.183 0.000) 6.129 5.815 ( -3.237 2.428 0.000) 4.046 5.882 ( -1.254 -6.404 -0.000) 6.525 6.177 ( 1.967 2.140 0.000) 2.907 6.237 ( -0.755 -1.808 -0.000) 1.959 6.367 ( 1.868 1.714 0.000) 2.536 6.561 ( 0.021 0.394 0.000) 0.395 6.734 ( 0.588 3.245 0.000) 3.297 6.778 ( -0.556 -0.872 -0.000) 1.034 6.986 ( -0.785 -5.691 -0.000) 5.745 7.162 ( -6.975 -4.049 -0.000) 8.065 7.326 ( 0.596 0.224 0.000) 0.637 7.553 ( -0.751 2.498 0.000) 2.608 7.605 ( -0.105 -3.424 -0.000) 3.426 7.901 ( -2.558 -3.183 -0.000) 4.084 8.157 ( -0.320 1.828 0.000) 1.855 8.340 ( 4.360 3.783 0.000) 5.772 8.558 ( 3.787 1.921 0.000) 4.246 8.637 ( 3.241 2.921 0.000) 4.363 8.762 ( -5.532 0.051 -0.000) 5.533 8.831 ( -2.234 -6.038 -0.000) 6.438 ======================= Grid point 249 (76/78) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 1.042 0.008 -0.980) 1.430 1.132 ( 0.430 -0.230 -0.142) 0.507 1.136 ( -0.026 0.219 -0.138) 0.261 1.990 ( 3.939 -0.410 -1.612) 4.276 2.093 ( 4.421 1.181 -1.708) 4.884 2.156 ( -4.836 -1.574 -4.358) 6.697 2.334 ( 1.685 0.515 2.956) 3.442 2.450 ( 5.416 0.924 0.718) 5.541 2.540 ( 0.255 -1.030 1.449) 1.796 2.669 ( -7.665 0.352 0.662) 7.702 2.852 ( 0.106 1.409 6.716) 6.863 2.895 ( -4.913 -1.263 5.754) 7.671 3.455 ( -3.233 -0.160 -2.732) 4.236 3.534 ( 11.585 -1.650 2.960) 12.071 3.643 ( -0.220 2.283 2.028) 3.061 3.901 ( 5.981 -1.097 -6.224) 8.702 4.106 ( -6.340 0.772 0.758) 6.432 4.233 ( 0.786 -0.652 -3.841) 3.974 4.477 ( 7.133 2.954 -2.020) 7.980 4.543 ( -0.483 -2.874 -2.147) 3.620 4.795 ( -5.988 0.299 -0.647) 6.031 5.607 ( 4.760 0.067 -4.790) 6.753 5.800 ( 0.364 -2.266 -1.412) 2.695 5.844 ( -5.330 2.189 -1.208) 5.888 6.186 ( 1.421 -0.361 -2.574) 2.962 6.198 ( 0.023 0.550 -1.856) 1.936 6.384 ( 1.210 0.088 0.929) 1.528 6.539 ( 3.000 -0.339 -2.833) 4.140 6.754 ( 1.305 -0.705 0.530) 1.575 6.791 ( -1.698 -0.083 1.139) 2.047 6.921 ( -3.211 1.755 -3.244) 4.890 7.106 ( -6.817 -0.872 -1.930) 7.139 7.375 ( 1.171 0.059 5.472) 5.596 7.587 ( 2.035 -1.046 4.038) 4.642 7.629 ( -3.075 1.125 3.859) 5.060 7.891 ( -3.445 0.115 1.875) 3.924 8.163 ( 1.042 -0.519 -0.024) 1.164 8.365 ( 4.383 0.097 -1.315) 4.577 8.607 ( 3.537 0.866 2.555) 4.448 8.669 ( 3.788 1.704 0.315) 4.166 8.709 ( -2.010 -3.539 -1.025) 4.197 8.807 ( -6.369 1.112 0.122) 6.466 ======================= Grid point 257 (77/78) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 0.000 -0.000 -1.000) 1.000 1.130 ( 0.000 -0.000 -0.584) 0.584 1.130 ( 0.000 -0.000 -0.584) 0.584 1.981 ( 0.000 -0.000 -12.786) 12.786 1.981 ( 0.000 -0.000 -12.786) 12.786 2.042 ( -0.000 0.000 2.417) 2.417 2.438 ( -0.000 0.000 6.384) 6.384 2.587 ( -0.000 0.000 4.876) 4.876 2.587 ( -0.000 0.000 4.876) 4.876 2.590 ( -0.000 0.000 2.187) 2.187 2.978 ( -0.000 0.000 9.971) 9.971 2.978 ( -0.000 0.000 9.971) 9.971 3.350 ( 0.000 -0.000 -7.541) 7.541 3.707 ( -0.000 0.000 5.468) 5.468 3.707 ( -0.000 0.000 5.468) 5.468 3.801 ( 0.000 -0.000 -10.209) 10.209 4.023 ( 0.000 -0.000 -5.598) 5.598 4.170 ( 0.000 -0.000 -3.843) 3.843 4.493 ( 0.000 -0.000 -3.864) 3.864 4.493 ( 0.000 -0.000 -3.864) 3.864 4.738 ( 0.000 -0.000 -0.645) 0.645 5.540 ( 0.000 -0.000 -8.633) 8.633 5.782 ( 0.000 -0.000 -1.818) 1.818 5.782 ( 0.000 -0.000 -1.818) 1.818 6.155 ( 0.000 -0.000 -2.899) 2.899 6.155 ( 0.000 -0.000 -2.899) 2.899 6.456 ( -0.000 0.000 1.715) 1.715 6.507 ( 0.000 -0.000 -0.551) 0.551 6.781 ( -0.000 0.000 0.737) 0.737 6.781 ( -0.000 0.000 0.737) 0.737 6.836 ( 0.000 -0.000 -2.752) 2.752 7.021 ( 0.000 -0.000 -2.631) 2.631 7.481 ( -0.000 0.000 6.414) 6.414 7.668 ( -0.000 0.000 3.940) 3.940 7.668 ( -0.000 0.000 3.940) 3.940 7.901 ( -0.000 0.000 3.431) 3.431 8.169 ( 0.000 -0.000 -0.126) 0.126 8.373 ( 0.000 -0.000 -2.354) 2.354 8.667 ( 0.000 -0.000 -1.504) 1.504 8.667 ( 0.000 -0.000 -1.504) 1.504 8.720 ( -0.000 0.000 3.987) 3.987 8.778 ( -0.000 0.000 3.892) 3.892 ======================= Grid point 318 (78/78) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( -0.000 0.000 0.000) 0.000 1.136 ( -0.000 0.000 0.000) 0.000 1.136 ( -0.000 0.000 0.000) 0.000 2.010 ( -0.000 0.000 0.000) 0.000 2.153 ( -0.000 0.000 0.000) 0.000 2.153 ( -0.000 0.000 0.000) 0.000 2.330 ( -0.000 0.000 0.000) 0.000 2.544 ( -0.000 0.000 0.000) 0.000 2.544 ( -0.000 0.000 0.000) 0.000 2.553 ( -0.000 0.000 0.000) 0.000 2.798 ( -0.000 0.000 0.000) 0.000 2.798 ( -0.000 0.000 0.000) 0.000 3.445 ( -0.000 0.000 0.000) 0.000 3.624 ( -0.000 0.000 0.000) 0.000 3.624 ( -0.000 0.000 0.000) 0.000 3.992 ( -0.000 0.000 0.000) 0.000 4.039 ( 0.000 -0.000 -0.000) 0.000 4.271 ( -0.000 0.000 0.000) 0.000 4.557 ( -0.000 0.000 0.000) 0.000 4.557 ( -0.000 0.000 0.000) 0.000 4.745 ( -0.000 0.000 0.000) 0.000 5.685 ( -0.000 0.000 0.000) 0.000 5.808 ( -0.000 0.000 0.000) 0.000 5.808 ( -0.000 0.000 0.000) 0.000 6.217 ( -0.000 0.000 0.000) 0.000 6.217 ( -0.000 0.000 0.000) 0.000 6.377 ( -0.000 0.000 0.000) 0.000 6.585 ( -0.000 0.000 0.000) 0.000 6.778 ( -0.000 0.000 0.000) 0.000 6.778 ( -0.000 0.000 0.000) 0.000 6.904 ( -0.000 0.000 0.000) 0.000 7.073 ( -0.000 0.000 0.000) 0.000 7.337 ( -0.000 0.000 0.000) 0.000 7.574 ( -0.000 0.000 0.000) 0.000 7.574 ( -0.000 0.000 0.000) 0.000 7.848 ( -0.000 0.000 0.000) 0.000 8.172 ( -0.000 0.000 0.000) 0.000 8.417 ( -0.000 0.000 0.000) 0.000 8.618 ( -0.000 0.000 0.000) 0.000 8.701 ( -0.000 0.000 0.000) 0.000 8.701 ( -0.000 0.000 0.000) 0.000 8.741 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 0.911 0.911 0.591 0.000 0.000 -0.000 3/21504 20.0 0.838 0.838 0.995 0.000 -0.000 -0.000 3/21504 30.0 0.910 0.910 1.138 0.000 -0.000 -0.000 3/21504 40.0 0.871 0.871 1.082 0.000 -0.000 -0.000 3/21504 50.0 0.798 0.798 0.978 0.000 -0.000 -0.000 3/21504 60.0 0.724 0.724 0.874 0.000 -0.000 -0.000 3/21504 70.0 0.658 0.658 0.784 0.000 -0.000 -0.000 3/21504 80.0 0.602 0.602 0.708 0.000 -0.000 -0.000 3/21504 90.0 0.553 0.553 0.644 0.000 -0.000 -0.000 3/21504 100.0 0.511 0.511 0.590 0.000 -0.000 -0.000 3/21504 110.0 0.475 0.475 0.544 0.000 -0.000 -0.000 3/21504 120.0 0.444 0.444 0.504 0.000 -0.000 -0.000 3/21504 130.0 0.416 0.416 0.470 0.000 -0.000 -0.000 3/21504 140.0 0.391 0.391 0.440 0.000 -0.000 -0.000 3/21504 150.0 0.369 0.369 0.413 0.000 -0.000 -0.000 3/21504 160.0 0.349 0.349 0.390 0.000 -0.000 -0.000 3/21504 170.0 0.331 0.331 0.369 0.000 -0.000 -0.000 3/21504 180.0 0.315 0.315 0.350 0.000 -0.000 -0.000 3/21504 190.0 0.300 0.300 0.333 0.000 -0.000 -0.000 3/21504 200.0 0.287 0.287 0.317 0.000 -0.000 -0.000 3/21504 210.0 0.274 0.274 0.303 0.000 -0.000 -0.000 3/21504 220.0 0.263 0.263 0.290 0.000 -0.000 -0.000 3/21504 230.0 0.252 0.252 0.278 0.000 -0.000 -0.000 3/21504 240.0 0.243 0.243 0.267 0.000 -0.000 -0.000 3/21504 250.0 0.234 0.234 0.257 0.000 -0.000 -0.000 3/21504 260.0 0.225 0.225 0.247 0.000 -0.000 -0.000 3/21504 270.0 0.217 0.217 0.238 0.000 -0.000 -0.000 3/21504 280.0 0.210 0.210 0.230 0.000 -0.000 -0.000 3/21504 290.0 0.203 0.203 0.222 0.000 -0.000 -0.000 3/21504 300.0 0.197 0.197 0.215 0.000 -0.000 -0.000 3/21504 310.0 0.191 0.191 0.209 0.000 -0.000 -0.000 3/21504 320.0 0.185 0.185 0.202 0.000 -0.000 -0.000 3/21504 330.0 0.180 0.180 0.196 0.000 -0.000 -0.000 3/21504 340.0 0.175 0.175 0.191 0.000 -0.000 -0.000 3/21504 350.0 0.170 0.170 0.185 0.000 -0.000 -0.000 3/21504 360.0 0.165 0.165 0.180 0.000 -0.000 -0.000 3/21504 370.0 0.161 0.161 0.176 0.000 -0.000 -0.000 3/21504 380.0 0.157 0.157 0.171 0.000 -0.000 -0.000 3/21504 390.0 0.153 0.153 0.167 0.000 -0.000 -0.000 3/21504 400.0 0.149 0.149 0.163 0.000 -0.000 -0.000 3/21504 410.0 0.146 0.146 0.159 0.000 -0.000 -0.000 3/21504 420.0 0.142 0.142 0.155 0.000 -0.000 -0.000 3/21504 430.0 0.139 0.139 0.152 0.000 -0.000 -0.000 3/21504 440.0 0.136 0.136 0.148 0.000 -0.000 -0.000 3/21504 450.0 0.133 0.133 0.145 0.000 -0.000 -0.000 3/21504 460.0 0.130 0.130 0.142 0.000 -0.000 -0.000 3/21504 470.0 0.128 0.128 0.139 0.000 -0.000 -0.000 3/21504 480.0 0.125 0.125 0.136 0.000 -0.000 -0.000 3/21504 490.0 0.122 0.122 0.133 0.000 -0.000 -0.000 3/21504 500.0 0.120 0.120 0.131 0.000 -0.000 -0.000 3/21504 510.0 0.118 0.118 0.128 0.000 -0.000 -0.000 3/21504 520.0 0.116 0.116 0.126 0.000 -0.000 -0.000 3/21504 530.0 0.113 0.113 0.123 0.000 -0.000 -0.000 3/21504 540.0 0.111 0.111 0.121 0.000 -0.000 -0.000 3/21504 550.0 0.109 0.109 0.119 0.000 -0.000 -0.000 3/21504 560.0 0.107 0.107 0.117 0.000 -0.000 -0.000 3/21504 570.0 0.106 0.106 0.115 0.000 -0.000 -0.000 3/21504 580.0 0.104 0.104 0.113 0.000 -0.000 -0.000 3/21504 590.0 0.102 0.102 0.111 0.000 -0.000 -0.000 3/21504 600.0 0.100 0.100 0.109 0.000 -0.000 -0.000 3/21504 610.0 0.099 0.099 0.107 0.000 -0.000 -0.000 3/21504 620.0 0.097 0.097 0.106 0.000 -0.000 -0.000 3/21504 630.0 0.096 0.096 0.104 0.000 -0.000 -0.000 3/21504 640.0 0.094 0.094 0.102 0.000 -0.000 -0.000 3/21504 650.0 0.093 0.093 0.101 0.000 -0.000 -0.000 3/21504 660.0 0.091 0.091 0.099 0.000 -0.000 -0.000 3/21504 670.0 0.090 0.090 0.098 0.000 -0.000 -0.000 3/21504 680.0 0.089 0.089 0.096 0.000 -0.000 -0.000 3/21504 690.0 0.087 0.087 0.095 0.000 -0.000 -0.000 3/21504 700.0 0.086 0.086 0.094 0.000 -0.000 -0.000 3/21504 710.0 0.085 0.085 0.092 0.000 -0.000 -0.000 3/21504 720.0 0.084 0.084 0.091 0.000 -0.000 -0.000 3/21504 730.0 0.083 0.083 0.090 0.000 -0.000 -0.000 3/21504 740.0 0.082 0.082 0.089 0.000 -0.000 -0.000 3/21504 750.0 0.080 0.080 0.087 0.000 -0.000 -0.000 3/21504 760.0 0.079 0.079 0.086 0.000 -0.000 -0.000 3/21504 770.0 0.078 0.078 0.085 0.000 -0.000 -0.000 3/21504 780.0 0.077 0.077 0.084 0.000 -0.000 -0.000 3/21504 790.0 0.076 0.076 0.083 0.000 -0.000 -0.000 3/21504 800.0 0.076 0.076 0.082 0.000 -0.000 -0.000 3/21504 810.0 0.075 0.075 0.081 0.000 -0.000 -0.000 3/21504 820.0 0.074 0.074 0.080 0.000 -0.000 -0.000 3/21504 830.0 0.073 0.073 0.079 0.000 -0.000 -0.000 3/21504 840.0 0.072 0.072 0.078 0.000 -0.000 -0.000 3/21504 850.0 0.071 0.071 0.077 0.000 -0.000 -0.000 3/21504 860.0 0.070 0.070 0.076 0.000 -0.000 -0.000 3/21504 870.0 0.069 0.069 0.075 0.000 -0.000 -0.000 3/21504 880.0 0.069 0.069 0.075 0.000 -0.000 -0.000 3/21504 890.0 0.068 0.068 0.074 0.000 -0.000 -0.000 3/21504 900.0 0.067 0.067 0.073 0.000 -0.000 -0.000 3/21504 910.0 0.066 0.066 0.072 0.000 -0.000 -0.000 3/21504 920.0 0.066 0.066 0.071 0.000 -0.000 -0.000 3/21504 930.0 0.065 0.065 0.071 0.000 -0.000 -0.000 3/21504 940.0 0.064 0.064 0.070 0.000 -0.000 -0.000 3/21504 950.0 0.064 0.064 0.069 0.000 -0.000 -0.000 3/21504 960.0 0.063 0.063 0.068 0.000 -0.000 -0.000 3/21504 970.0 0.062 0.062 0.068 0.000 -0.000 -0.000 3/21504 980.0 0.062 0.062 0.067 0.000 -0.000 -0.000 3/21504 990.0 0.061 0.061 0.066 0.000 -0.000 -0.000 3/21504 1000.0 0.061 0.061 0.066 0.000 -0.000 -0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:27:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|