----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:15:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.924046120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.115981260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.292628530000000 Atomic positions (fractional): *1 Ca 0.34578290372347 0.75000000000000 0.49538794925076 40.078 *2 Ca 0.26931775830425 0.75000000000000 0.21087390335969 40.078 3 Ca 0.84578290372347 0.75000000000000 0.00461205074924 40.078 4 Ca 0.15421709627653 0.25000000000000 0.99538794925076 40.078 5 Ca 0.65421709627653 0.25000000000000 0.50461205074924 40.078 *6 Ca 0.93549862299644 0.25000000000000 0.60326030369194 40.078 7 Ca 0.43549862299644 0.25000000000000 0.89673969630806 40.078 8 Ca 0.06450137700356 0.75000000000000 0.39673969630806 40.078 9 Ca 0.73068224169575 0.25000000000000 0.78912609664031 40.078 10 Ca 0.23068224169575 0.25000000000000 0.71087390335969 40.078 11 Ca 0.56450137700356 0.75000000000000 0.10326030369194 40.078 12 Ca 0.76931775830425 0.75000000000000 0.28912609664031 40.078 *13 In 0.94843478000859 0.25000000000000 0.19949344371238 114.818 14 In 0.55156521999141 0.75000000000000 0.69949344371238 114.818 15 In 0.05156521999141 0.75000000000000 0.80050655628762 114.818 16 In 0.44843478000859 0.25000000000000 0.30050655628762 114.818 *17 P 0.44902693070389 0.25000000000000 0.63143094664627 30.974 18 P 0.05097306929611 0.75000000000000 0.13143094664627 30.974 *19 P 0.74430091732677 0.25000000000000 0.12798308943991 30.974 20 P 0.75569908267323 0.75000000000000 0.62798308943991 30.974 *21 P 0.89489450827072 0.25000000000000 0.38799746908355 30.974 22 P 0.39489450827072 0.25000000000000 0.11200253091645 30.974 23 P 0.24430091732677 0.25000000000000 0.37201691056009 30.974 24 P 0.10510549172928 0.75000000000000 0.61200253091645 30.974 25 P 0.25569908267323 0.75000000000000 0.87201691056009 30.974 26 P 0.94902693070389 0.25000000000000 0.86856905335373 30.974 27 P 0.60510549172928 0.75000000000000 0.88799746908355 30.974 28 P 0.55097306929611 0.75000000000000 0.36856905335373 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.924046120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.115981260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.292628530000000 Atomic positions (fractional): *1 Ca 0.34578290372347 0.75000000000000 0.49538794925076 40.078 > 1 *2 Ca 0.26931775830425 0.75000000000000 0.21087390335969 40.078 > 2 3 Ca 0.84578290372347 0.75000000000000 0.00461205074924 40.078 > 3 4 Ca 0.15421709627653 0.25000000000000 0.99538794925076 40.078 > 4 5 Ca 0.65421709627653 0.25000000000000 0.50461205074924 40.078 > 5 *6 Ca 0.93549862299644 0.25000000000000 0.60326030369194 40.078 > 6 7 Ca 0.43549862299644 0.25000000000000 0.89673969630806 40.078 > 7 8 Ca 0.06450137700356 0.75000000000000 0.39673969630806 40.078 > 8 9 Ca 0.73068224169575 0.25000000000000 0.78912609664031 40.078 > 9 10 Ca 0.23068224169575 0.25000000000000 0.71087390335969 40.078 > 10 11 Ca 0.56450137700356 0.75000000000000 0.10326030369194 40.078 > 11 12 Ca 0.76931775830425 0.75000000000000 0.28912609664031 40.078 > 12 *13 In 0.94843478000859 0.25000000000000 0.19949344371238 114.818 > 13 14 In 0.55156521999141 0.75000000000000 0.69949344371238 114.818 > 14 15 In 0.05156521999141 0.75000000000000 0.80050655628762 114.818 > 15 16 In 0.44843478000859 0.25000000000000 0.30050655628762 114.818 > 16 *17 P 0.44902693070389 0.25000000000000 0.63143094664627 30.974 > 17 18 P 0.05097306929611 0.75000000000000 0.13143094664627 30.974 > 18 *19 P 0.74430091732677 0.25000000000000 0.12798308943991 30.974 > 19 20 P 0.75569908267323 0.75000000000000 0.62798308943991 30.974 > 20 *21 P 0.89489450827072 0.25000000000000 0.38799746908355 30.974 > 21 22 P 0.39489450827072 0.25000000000000 0.11200253091645 30.974 > 22 23 P 0.24430091732677 0.25000000000000 0.37201691056009 30.974 > 23 24 P 0.10510549172928 0.75000000000000 0.61200253091645 30.974 > 24 25 P 0.25569908267323 0.75000000000000 0.87201691056009 30.974 > 25 26 P 0.94902693070389 0.25000000000000 0.86856905335373 30.974 > 26 27 P 0.60510549172928 0.75000000000000 0.88799746908355 30.974 > 27 28 P 0.55097306929611 0.75000000000000 0.36856905335373 30.974 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.924046120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347943780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.292628530000000 Atomic positions (fractional): *1 Ca 0.34578290372347 0.25000000000000 0.49538794925076 40.078 > 1 2 Ca 0.34578290372347 0.58333333333333 0.49538794925076 40.078 > 1 3 Ca 0.34578290372347 0.91666666666667 0.49538794925076 40.078 > 1 *4 Ca 0.26931775830425 0.25000000000000 0.21087390335969 40.078 > 2 5 Ca 0.26931775830425 0.58333333333333 0.21087390335969 40.078 > 2 6 Ca 0.26931775830425 0.91666666666667 0.21087390335969 40.078 > 2 7 Ca 0.84578290372347 0.25000000000000 0.00461205074924 40.078 > 3 8 Ca 0.84578290372347 0.58333333333333 0.00461205074924 40.078 > 3 9 Ca 0.84578290372347 0.91666666666667 0.00461205074924 40.078 > 3 10 Ca 0.15421709627653 0.08333333333333 0.99538794925076 40.078 > 4 11 Ca 0.15421709627653 0.41666666666667 0.99538794925076 40.078 > 4 12 Ca 0.15421709627653 0.75000000000000 0.99538794925076 40.078 > 4 13 Ca 0.65421709627653 0.08333333333333 0.50461205074924 40.078 > 5 14 Ca 0.65421709627653 0.41666666666667 0.50461205074924 40.078 > 5 15 Ca 0.65421709627653 0.75000000000000 0.50461205074924 40.078 > 5 *16 Ca 0.93549862299644 0.08333333333333 0.60326030369194 40.078 > 6 17 Ca 0.93549862299644 0.41666666666667 0.60326030369194 40.078 > 6 18 Ca 0.93549862299644 0.75000000000000 0.60326030369194 40.078 > 6 19 Ca 0.43549862299644 0.08333333333333 0.89673969630806 40.078 > 7 20 Ca 0.43549862299644 0.41666666666667 0.89673969630806 40.078 > 7 21 Ca 0.43549862299644 0.75000000000000 0.89673969630806 40.078 > 7 22 Ca 0.06450137700356 0.25000000000000 0.39673969630806 40.078 > 8 23 Ca 0.06450137700356 0.58333333333333 0.39673969630806 40.078 > 8 24 Ca 0.06450137700356 0.91666666666667 0.39673969630806 40.078 > 8 25 Ca 0.73068224169575 0.08333333333333 0.78912609664031 40.078 > 9 26 Ca 0.73068224169575 0.41666666666667 0.78912609664031 40.078 > 9 27 Ca 0.73068224169575 0.75000000000000 0.78912609664031 40.078 > 9 28 Ca 0.23068224169575 0.08333333333333 0.71087390335969 40.078 > 10 29 Ca 0.23068224169575 0.41666666666667 0.71087390335969 40.078 > 10 30 Ca 0.23068224169575 0.75000000000000 0.71087390335969 40.078 > 10 31 Ca 0.56450137700356 0.25000000000000 0.10326030369194 40.078 > 11 32 Ca 0.56450137700356 0.58333333333333 0.10326030369194 40.078 > 11 33 Ca 0.56450137700356 0.91666666666667 0.10326030369194 40.078 > 11 34 Ca 0.76931775830425 0.25000000000000 0.28912609664031 40.078 > 12 35 Ca 0.76931775830425 0.58333333333333 0.28912609664031 40.078 > 12 36 Ca 0.76931775830425 0.91666666666667 0.28912609664031 40.078 > 12 *37 In 0.94843478000859 0.08333333333333 0.19949344371238 114.818 > 13 38 In 0.94843478000859 0.41666666666667 0.19949344371238 114.818 > 13 39 In 0.94843478000859 0.75000000000000 0.19949344371238 114.818 > 13 40 In 0.55156521999141 0.25000000000000 0.69949344371238 114.818 > 14 41 In 0.55156521999141 0.58333333333333 0.69949344371238 114.818 > 14 42 In 0.55156521999141 0.91666666666667 0.69949344371238 114.818 > 14 43 In 0.05156521999141 0.25000000000000 0.80050655628762 114.818 > 15 44 In 0.05156521999141 0.58333333333333 0.80050655628762 114.818 > 15 45 In 0.05156521999141 0.91666666666667 0.80050655628762 114.818 > 15 46 In 0.44843478000859 0.08333333333333 0.30050655628762 114.818 > 16 47 In 0.44843478000859 0.41666666666667 0.30050655628762 114.818 > 16 48 In 0.44843478000859 0.75000000000000 0.30050655628762 114.818 > 16 *49 P 0.44902693070389 0.08333333333333 0.63143094664627 30.974 > 17 50 P 0.44902693070389 0.41666666666667 0.63143094664627 30.974 > 17 51 P 0.44902693070389 0.75000000000000 0.63143094664627 30.974 > 17 52 P 0.05097306929611 0.25000000000000 0.13143094664627 30.974 > 18 53 P 0.05097306929611 0.58333333333333 0.13143094664627 30.974 > 18 54 P 0.05097306929611 0.91666666666667 0.13143094664627 30.974 > 18 *55 P 0.74430091732677 0.08333333333333 0.12798308943991 30.974 > 19 56 P 0.74430091732677 0.41666666666667 0.12798308943991 30.974 > 19 57 P 0.74430091732677 0.75000000000000 0.12798308943991 30.974 > 19 58 P 0.75569908267323 0.25000000000000 0.62798308943991 30.974 > 20 59 P 0.75569908267323 0.58333333333333 0.62798308943991 30.974 > 20 60 P 0.75569908267323 0.91666666666667 0.62798308943991 30.974 > 20 *61 P 0.89489450827072 0.08333333333333 0.38799746908355 30.974 > 21 62 P 0.89489450827072 0.41666666666667 0.38799746908355 30.974 > 21 63 P 0.89489450827072 0.75000000000000 0.38799746908355 30.974 > 21 64 P 0.39489450827072 0.08333333333333 0.11200253091645 30.974 > 22 65 P 0.39489450827072 0.41666666666667 0.11200253091645 30.974 > 22 66 P 0.39489450827072 0.75000000000000 0.11200253091645 30.974 > 22 67 P 0.24430091732677 0.08333333333333 0.37201691056009 30.974 > 23 68 P 0.24430091732677 0.41666666666667 0.37201691056009 30.974 > 23 69 P 0.24430091732677 0.75000000000000 0.37201691056009 30.974 > 23 70 P 0.10510549172928 0.25000000000000 0.61200253091645 30.974 > 24 71 P 0.10510549172928 0.58333333333333 0.61200253091645 30.974 > 24 72 P 0.10510549172928 0.91666666666667 0.61200253091645 30.974 > 24 73 P 0.25569908267323 0.25000000000000 0.87201691056009 30.974 > 25 74 P 0.25569908267323 0.58333333333333 0.87201691056009 30.974 > 25 75 P 0.25569908267323 0.91666666666667 0.87201691056009 30.974 > 25 76 P 0.94902693070389 0.08333333333333 0.86856905335373 30.974 > 26 77 P 0.94902693070389 0.41666666666667 0.86856905335373 30.974 > 26 78 P 0.94902693070389 0.75000000000000 0.86856905335373 30.974 > 26 79 P 0.60510549172928 0.25000000000000 0.88799746908355 30.974 > 27 80 P 0.60510549172928 0.58333333333333 0.88799746908355 30.974 > 27 81 P 0.60510549172928 0.91666666666667 0.88799746908355 30.974 > 27 82 P 0.55097306929611 0.25000000000000 0.36856905335373 30.974 > 28 83 P 0.55097306929611 0.58333333333333 0.36856905335373 30.974 > 28 84 P 0.55097306929611 0.91666666666667 0.36856905335373 30.974 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7285905 0.0000000 0.0000000 0.0000000 11.5455268 0.0000000 0.0000000 0.0000000 10.3356782 -------------------------- Born effective charges -------------------------- 1 Ca 2.1138654 0.0000000 0.3321331 0.0000000 2.6436055 0.0000000 -0.1338820 0.0000000 2.6916487 2 Ca 2.1117457 0.0000000 0.3073529 0.0000000 2.4618174 0.0000000 0.0213214 0.0000000 1.7741594 3 Ca 2.1138654 0.0000000 -0.3321331 0.0000000 2.6436055 0.0000000 0.1338820 0.0000000 2.6916487 4 Ca 2.1138654 0.0000000 -0.3321331 0.0000000 2.6436055 0.0000000 0.1338820 0.0000000 2.6916487 5 Ca 2.1138654 0.0000000 0.3321331 0.0000000 2.6436055 0.0000000 -0.1338820 0.0000000 2.6916487 6 Ca 2.7710351 0.0000000 0.0811545 0.0000000 2.5240305 0.0000000 0.6567652 0.0000000 2.4908873 7 Ca 2.7710351 0.0000000 -0.0811545 0.0000000 2.5240305 0.0000000 -0.6567652 0.0000000 2.4908873 8 Ca 2.7710351 0.0000000 0.0811545 0.0000000 2.5240305 0.0000000 0.6567652 0.0000000 2.4908873 9 Ca 2.1117457 0.0000000 0.3073529 0.0000000 2.4618174 0.0000000 0.0213214 0.0000000 1.7741594 10 Ca 2.1117457 0.0000000 -0.3073529 0.0000000 2.4618174 0.0000000 -0.0213214 0.0000000 1.7741594 11 Ca 2.7710351 0.0000000 -0.0811545 0.0000000 2.5240305 0.0000000 -0.6567652 0.0000000 2.4908873 12 Ca 2.1117457 0.0000000 -0.3073529 0.0000000 2.4618174 0.0000000 -0.0213214 0.0000000 1.7741594 13 In 2.1453225 0.0000000 -0.0447429 0.0000000 2.5945854 0.0000000 0.2978308 0.0000000 2.0778330 14 In 2.1453225 0.0000000 0.0447429 0.0000000 2.5945854 0.0000000 -0.2978308 0.0000000 2.0778330 15 In 2.1453225 0.0000000 -0.0447429 0.0000000 2.5945854 0.0000000 0.2978308 0.0000000 2.0778330 16 In 2.1453225 0.0000000 0.0447429 0.0000000 2.5945854 0.0000000 -0.2978308 0.0000000 2.0778330 17 P -2.9225713 0.0000000 -0.2667901 0.0000000 -4.0999438 0.0000000 -0.1035065 0.0000000 -2.6227413 18 P -2.9225713 0.0000000 0.2667901 0.0000000 -4.0999438 0.0000000 0.1035065 0.0000000 -2.6227413 19 P -3.2235767 0.0000000 -0.0709198 0.0000000 -3.6275780 0.0000000 -0.2812753 0.0000000 -2.7405305 20 P -3.2235767 0.0000000 0.0709198 0.0000000 -3.6275780 0.0000000 0.2812753 0.0000000 -2.7405305 21 P -2.9958207 0.0000000 0.0686287 0.0000000 -2.4965171 0.0000000 -0.3783464 0.0000000 -3.6712567 22 P -2.9958207 0.0000000 -0.0686287 0.0000000 -2.4965171 0.0000000 0.3783464 0.0000000 -3.6712567 23 P -3.2235767 0.0000000 0.0709198 0.0000000 -3.6275780 0.0000000 0.2812753 0.0000000 -2.7405305 24 P -2.9958207 0.0000000 0.0686287 0.0000000 -2.4965171 0.0000000 -0.3783464 0.0000000 -3.6712567 25 P -3.2235767 0.0000000 -0.0709198 0.0000000 -3.6275780 0.0000000 -0.2812753 0.0000000 -2.7405305 26 P -2.9225713 0.0000000 0.2667901 0.0000000 -4.0999438 0.0000000 0.1035065 0.0000000 -2.6227413 27 P -2.9958207 0.0000000 -0.0686287 0.0000000 -2.4965171 0.0000000 0.3783464 0.0000000 -3.6712567 28 P -2.9225713 0.0000000 -0.2667901 0.0000000 -4.0999438 0.0000000 -0.1035065 0.0000000 -2.6227413 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 1.445 Solver_block: 200 / 480 - Time: 1.441 Solver_block: 300 / 480 - Time: 1.441 Solver_block: 400 / 480 - Time: 1.437 Solver_block: 480 / 480 - Time: 1.188 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.984 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:15:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:15:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.924046120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.115981260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.292628530000000 Atomic positions (fractional): 1 Ca 0.34578290372347 0.75000000000000 0.49538794925076 40.078 2 Ca 0.26931775830425 0.75000000000000 0.21087390335969 40.078 3 Ca 0.84578290372347 0.75000000000000 0.00461205074924 40.078 4 Ca 0.15421709627653 0.25000000000000 0.99538794925076 40.078 5 Ca 0.65421709627653 0.25000000000000 0.50461205074924 40.078 6 Ca 0.93549862299644 0.25000000000000 0.60326030369194 40.078 7 Ca 0.43549862299644 0.25000000000000 0.89673969630806 40.078 8 Ca 0.06450137700356 0.75000000000000 0.39673969630806 40.078 9 Ca 0.73068224169575 0.25000000000000 0.78912609664031 40.078 10 Ca 0.23068224169575 0.25000000000000 0.71087390335969 40.078 11 Ca 0.56450137700356 0.75000000000000 0.10326030369194 40.078 12 Ca 0.76931775830425 0.75000000000000 0.28912609664031 40.078 13 In 0.94843478000859 0.25000000000000 0.19949344371238 114.818 14 In 0.55156521999141 0.75000000000000 0.69949344371238 114.818 15 In 0.05156521999141 0.75000000000000 0.80050655628762 114.818 16 In 0.44843478000859 0.25000000000000 0.30050655628762 114.818 17 P 0.44902693070389 0.25000000000000 0.63143094664627 30.974 18 P 0.05097306929611 0.75000000000000 0.13143094664627 30.974 19 P 0.74430091732677 0.25000000000000 0.12798308943991 30.974 20 P 0.75569908267323 0.75000000000000 0.62798308943991 30.974 21 P 0.89489450827072 0.25000000000000 0.38799746908355 30.974 22 P 0.39489450827072 0.25000000000000 0.11200253091645 30.974 23 P 0.24430091732677 0.25000000000000 0.37201691056009 30.974 24 P 0.10510549172928 0.75000000000000 0.61200253091645 30.974 25 P 0.25569908267323 0.75000000000000 0.87201691056009 30.974 26 P 0.94902693070389 0.25000000000000 0.86856905335373 30.974 27 P 0.60510549172928 0.75000000000000 0.88799746908355 30.974 28 P 0.55097306929611 0.75000000000000 0.36856905335373 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.924046120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347943780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.292628530000000 Atomic positions (fractional): 1 Ca 0.34578290372347 0.25000000000000 0.49538794925076 40.078 > 1 2 Ca 0.34578290372347 0.58333333333333 0.49538794925076 40.078 > 1 3 Ca 0.34578290372347 0.91666666666667 0.49538794925076 40.078 > 1 4 Ca 0.26931775830425 0.25000000000000 0.21087390335969 40.078 > 4 5 Ca 0.26931775830425 0.58333333333333 0.21087390335969 40.078 > 4 6 Ca 0.26931775830425 0.91666666666667 0.21087390335969 40.078 > 4 7 Ca 0.84578290372347 0.25000000000000 0.00461205074924 40.078 > 7 8 Ca 0.84578290372347 0.58333333333333 0.00461205074924 40.078 > 7 9 Ca 0.84578290372347 0.91666666666667 0.00461205074924 40.078 > 7 10 Ca 0.15421709627653 0.08333333333333 0.99538794925076 40.078 > 10 11 Ca 0.15421709627653 0.41666666666667 0.99538794925076 40.078 > 10 12 Ca 0.15421709627653 0.75000000000000 0.99538794925076 40.078 > 10 13 Ca 0.65421709627653 0.08333333333333 0.50461205074924 40.078 > 13 14 Ca 0.65421709627653 0.41666666666667 0.50461205074924 40.078 > 13 15 Ca 0.65421709627653 0.75000000000000 0.50461205074924 40.078 > 13 16 Ca 0.93549862299644 0.08333333333333 0.60326030369194 40.078 > 16 17 Ca 0.93549862299644 0.41666666666667 0.60326030369194 40.078 > 16 18 Ca 0.93549862299644 0.75000000000000 0.60326030369194 40.078 > 16 19 Ca 0.43549862299644 0.08333333333333 0.89673969630806 40.078 > 19 20 Ca 0.43549862299644 0.41666666666667 0.89673969630806 40.078 > 19 21 Ca 0.43549862299644 0.75000000000000 0.89673969630806 40.078 > 19 22 Ca 0.06450137700356 0.25000000000000 0.39673969630806 40.078 > 22 23 Ca 0.06450137700356 0.58333333333333 0.39673969630806 40.078 > 22 24 Ca 0.06450137700356 0.91666666666667 0.39673969630806 40.078 > 22 25 Ca 0.73068224169575 0.08333333333333 0.78912609664031 40.078 > 25 26 Ca 0.73068224169575 0.41666666666667 0.78912609664031 40.078 > 25 27 Ca 0.73068224169575 0.75000000000000 0.78912609664031 40.078 > 25 28 Ca 0.23068224169575 0.08333333333333 0.71087390335969 40.078 > 28 29 Ca 0.23068224169575 0.41666666666667 0.71087390335969 40.078 > 28 30 Ca 0.23068224169575 0.75000000000000 0.71087390335969 40.078 > 28 31 Ca 0.56450137700356 0.25000000000000 0.10326030369194 40.078 > 31 32 Ca 0.56450137700356 0.58333333333333 0.10326030369194 40.078 > 31 33 Ca 0.56450137700356 0.91666666666667 0.10326030369194 40.078 > 31 34 Ca 0.76931775830425 0.25000000000000 0.28912609664031 40.078 > 34 35 Ca 0.76931775830425 0.58333333333333 0.28912609664031 40.078 > 34 36 Ca 0.76931775830425 0.91666666666667 0.28912609664031 40.078 > 34 37 In 0.94843478000859 0.08333333333333 0.19949344371238 114.818 > 37 38 In 0.94843478000859 0.41666666666667 0.19949344371238 114.818 > 37 39 In 0.94843478000859 0.75000000000000 0.19949344371238 114.818 > 37 40 In 0.55156521999141 0.25000000000000 0.69949344371238 114.818 > 40 41 In 0.55156521999141 0.58333333333333 0.69949344371238 114.818 > 40 42 In 0.55156521999141 0.91666666666667 0.69949344371238 114.818 > 40 43 In 0.05156521999141 0.25000000000000 0.80050655628762 114.818 > 43 44 In 0.05156521999141 0.58333333333333 0.80050655628762 114.818 > 43 45 In 0.05156521999141 0.91666666666667 0.80050655628762 114.818 > 43 46 In 0.44843478000859 0.08333333333333 0.30050655628762 114.818 > 46 47 In 0.44843478000859 0.41666666666667 0.30050655628762 114.818 > 46 48 In 0.44843478000859 0.75000000000000 0.30050655628762 114.818 > 46 49 P 0.44902693070389 0.08333333333333 0.63143094664627 30.974 > 49 50 P 0.44902693070389 0.41666666666667 0.63143094664627 30.974 > 49 51 P 0.44902693070389 0.75000000000000 0.63143094664627 30.974 > 49 52 P 0.05097306929611 0.25000000000000 0.13143094664627 30.974 > 52 53 P 0.05097306929611 0.58333333333333 0.13143094664627 30.974 > 52 54 P 0.05097306929611 0.91666666666667 0.13143094664627 30.974 > 52 55 P 0.74430091732677 0.08333333333333 0.12798308943991 30.974 > 55 56 P 0.74430091732677 0.41666666666667 0.12798308943991 30.974 > 55 57 P 0.74430091732677 0.75000000000000 0.12798308943991 30.974 > 55 58 P 0.75569908267323 0.25000000000000 0.62798308943991 30.974 > 58 59 P 0.75569908267323 0.58333333333333 0.62798308943991 30.974 > 58 60 P 0.75569908267323 0.91666666666667 0.62798308943991 30.974 > 58 61 P 0.89489450827072 0.08333333333333 0.38799746908355 30.974 > 61 62 P 0.89489450827072 0.41666666666667 0.38799746908355 30.974 > 61 63 P 0.89489450827072 0.75000000000000 0.38799746908355 30.974 > 61 64 P 0.39489450827072 0.08333333333333 0.11200253091645 30.974 > 64 65 P 0.39489450827072 0.41666666666667 0.11200253091645 30.974 > 64 66 P 0.39489450827072 0.75000000000000 0.11200253091645 30.974 > 64 67 P 0.24430091732677 0.08333333333333 0.37201691056009 30.974 > 67 68 P 0.24430091732677 0.41666666666667 0.37201691056009 30.974 > 67 69 P 0.24430091732677 0.75000000000000 0.37201691056009 30.974 > 67 70 P 0.10510549172928 0.25000000000000 0.61200253091645 30.974 > 70 71 P 0.10510549172928 0.58333333333333 0.61200253091645 30.974 > 70 72 P 0.10510549172928 0.91666666666667 0.61200253091645 30.974 > 70 73 P 0.25569908267323 0.25000000000000 0.87201691056009 30.974 > 73 74 P 0.25569908267323 0.58333333333333 0.87201691056009 30.974 > 73 75 P 0.25569908267323 0.91666666666667 0.87201691056009 30.974 > 73 76 P 0.94902693070389 0.08333333333333 0.86856905335373 30.974 > 76 77 P 0.94902693070389 0.41666666666667 0.86856905335373 30.974 > 76 78 P 0.94902693070389 0.75000000000000 0.86856905335373 30.974 > 76 79 P 0.60510549172928 0.25000000000000 0.88799746908355 30.974 > 79 80 P 0.60510549172928 0.58333333333333 0.88799746908355 30.974 > 79 81 P 0.60510549172928 0.91666666666667 0.88799746908355 30.974 > 79 82 P 0.55097306929611 0.25000000000000 0.36856905335373 30.974 > 82 83 P 0.55097306929611 0.58333333333333 0.36856905335373 30.974 > 82 84 P 0.55097306929611 0.91666666666667 0.36856905335373 30.974 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7285905 0.0000000 0.0000000 0.0000000 11.5455268 0.0000000 0.0000000 0.0000000 10.3356782 -------------------------- Born effective charges -------------------------- 1 Ca 2.1138654 0.0000000 0.3321331 0.0000000 2.6436055 0.0000000 -0.1338820 0.0000000 2.6916487 2 Ca 2.1117457 0.0000000 0.3073529 0.0000000 2.4618174 0.0000000 0.0213214 0.0000000 1.7741594 3 Ca 2.1138654 0.0000000 -0.3321331 0.0000000 2.6436055 0.0000000 0.1338820 0.0000000 2.6916487 4 Ca 2.1138654 0.0000000 -0.3321331 0.0000000 2.6436055 0.0000000 0.1338820 0.0000000 2.6916487 5 Ca 2.1138654 0.0000000 0.3321331 0.0000000 2.6436055 0.0000000 -0.1338820 0.0000000 2.6916487 6 Ca 2.7710351 0.0000000 0.0811545 0.0000000 2.5240305 0.0000000 0.6567652 0.0000000 2.4908873 7 Ca 2.7710351 0.0000000 -0.0811545 0.0000000 2.5240305 0.0000000 -0.6567652 0.0000000 2.4908873 8 Ca 2.7710351 0.0000000 0.0811545 0.0000000 2.5240305 0.0000000 0.6567652 0.0000000 2.4908873 9 Ca 2.1117457 0.0000000 0.3073529 0.0000000 2.4618174 0.0000000 0.0213214 0.0000000 1.7741594 10 Ca 2.1117457 0.0000000 -0.3073529 0.0000000 2.4618174 0.0000000 -0.0213214 0.0000000 1.7741594 11 Ca 2.7710351 0.0000000 -0.0811545 0.0000000 2.5240305 0.0000000 -0.6567652 0.0000000 2.4908873 12 Ca 2.1117457 0.0000000 -0.3073529 0.0000000 2.4618174 0.0000000 -0.0213214 0.0000000 1.7741594 13 In 2.1453225 0.0000000 -0.0447429 0.0000000 2.5945854 0.0000000 0.2978308 0.0000000 2.0778330 14 In 2.1453225 0.0000000 0.0447429 0.0000000 2.5945854 0.0000000 -0.2978308 0.0000000 2.0778330 15 In 2.1453225 0.0000000 -0.0447429 0.0000000 2.5945854 0.0000000 0.2978308 0.0000000 2.0778330 16 In 2.1453225 0.0000000 0.0447429 0.0000000 2.5945854 0.0000000 -0.2978308 0.0000000 2.0778330 17 P -2.9225713 0.0000000 -0.2667901 0.0000000 -4.0999438 0.0000000 -0.1035065 0.0000000 -2.6227413 18 P -2.9225713 0.0000000 0.2667901 0.0000000 -4.0999438 0.0000000 0.1035065 0.0000000 -2.6227413 19 P -3.2235767 0.0000000 -0.0709198 0.0000000 -3.6275780 0.0000000 -0.2812753 0.0000000 -2.7405305 20 P -3.2235767 0.0000000 0.0709198 0.0000000 -3.6275780 0.0000000 0.2812753 0.0000000 -2.7405305 21 P -2.9958207 0.0000000 0.0686287 0.0000000 -2.4965171 0.0000000 -0.3783464 0.0000000 -3.6712567 22 P -2.9958207 0.0000000 -0.0686287 0.0000000 -2.4965171 0.0000000 0.3783464 0.0000000 -3.6712567 23 P -3.2235767 0.0000000 0.0709198 0.0000000 -3.6275780 0.0000000 0.2812753 0.0000000 -2.7405305 24 P -2.9958207 0.0000000 0.0686287 0.0000000 -2.4965171 0.0000000 -0.3783464 0.0000000 -3.6712567 25 P -3.2235767 0.0000000 -0.0709198 0.0000000 -3.6275780 0.0000000 -0.2812753 0.0000000 -2.7405305 26 P -2.9225713 0.0000000 0.2667901 0.0000000 -4.0999438 0.0000000 0.1035065 0.0000000 -2.6227413 27 P -2.9958207 0.0000000 -0.0686287 0.0000000 -2.4965171 0.0000000 0.3783464 0.0000000 -3.6712567 28 P -2.9225713 0.0000000 -0.2667901 0.0000000 -4.0999438 0.0000000 -0.1035065 0.0000000 -2.6227413 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 4, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 16, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 55, 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:16:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:16:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.924046120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.115981260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.292628530000000 Atomic positions (fractional): 1 Ca 0.34578290372347 0.75000000000000 0.49538794925076 40.078 2 Ca 0.26931775830425 0.75000000000000 0.21087390335969 40.078 3 Ca 0.84578290372347 0.75000000000000 0.00461205074924 40.078 4 Ca 0.15421709627653 0.25000000000000 0.99538794925076 40.078 5 Ca 0.65421709627653 0.25000000000000 0.50461205074924 40.078 6 Ca 0.93549862299644 0.25000000000000 0.60326030369194 40.078 7 Ca 0.43549862299644 0.25000000000000 0.89673969630806 40.078 8 Ca 0.06450137700356 0.75000000000000 0.39673969630806 40.078 9 Ca 0.73068224169575 0.25000000000000 0.78912609664031 40.078 10 Ca 0.23068224169575 0.25000000000000 0.71087390335969 40.078 11 Ca 0.56450137700356 0.75000000000000 0.10326030369194 40.078 12 Ca 0.76931775830425 0.75000000000000 0.28912609664031 40.078 13 In 0.94843478000859 0.25000000000000 0.19949344371238 114.818 14 In 0.55156521999141 0.75000000000000 0.69949344371238 114.818 15 In 0.05156521999141 0.75000000000000 0.80050655628762 114.818 16 In 0.44843478000859 0.25000000000000 0.30050655628762 114.818 17 P 0.44902693070389 0.25000000000000 0.63143094664627 30.974 18 P 0.05097306929611 0.75000000000000 0.13143094664627 30.974 19 P 0.74430091732677 0.25000000000000 0.12798308943991 30.974 20 P 0.75569908267323 0.75000000000000 0.62798308943991 30.974 21 P 0.89489450827072 0.25000000000000 0.38799746908355 30.974 22 P 0.39489450827072 0.25000000000000 0.11200253091645 30.974 23 P 0.24430091732677 0.25000000000000 0.37201691056009 30.974 24 P 0.10510549172928 0.75000000000000 0.61200253091645 30.974 25 P 0.25569908267323 0.75000000000000 0.87201691056009 30.974 26 P 0.94902693070389 0.25000000000000 0.86856905335373 30.974 27 P 0.60510549172928 0.75000000000000 0.88799746908355 30.974 28 P 0.55097306929611 0.75000000000000 0.36856905335373 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.924046120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.347943780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.292628530000000 Atomic positions (fractional): 1 Ca 0.34578290372347 0.25000000000000 0.49538794925076 40.078 > 1 2 Ca 0.34578290372347 0.58333333333333 0.49538794925076 40.078 > 1 3 Ca 0.34578290372347 0.91666666666667 0.49538794925076 40.078 > 1 4 Ca 0.26931775830425 0.25000000000000 0.21087390335969 40.078 > 4 5 Ca 0.26931775830425 0.58333333333333 0.21087390335969 40.078 > 4 6 Ca 0.26931775830425 0.91666666666667 0.21087390335969 40.078 > 4 7 Ca 0.84578290372347 0.25000000000000 0.00461205074924 40.078 > 7 8 Ca 0.84578290372347 0.58333333333333 0.00461205074924 40.078 > 7 9 Ca 0.84578290372347 0.91666666666667 0.00461205074924 40.078 > 7 10 Ca 0.15421709627653 0.08333333333333 0.99538794925076 40.078 > 10 11 Ca 0.15421709627653 0.41666666666667 0.99538794925076 40.078 > 10 12 Ca 0.15421709627653 0.75000000000000 0.99538794925076 40.078 > 10 13 Ca 0.65421709627653 0.08333333333333 0.50461205074924 40.078 > 13 14 Ca 0.65421709627653 0.41666666666667 0.50461205074924 40.078 > 13 15 Ca 0.65421709627653 0.75000000000000 0.50461205074924 40.078 > 13 16 Ca 0.93549862299644 0.08333333333333 0.60326030369194 40.078 > 16 17 Ca 0.93549862299644 0.41666666666667 0.60326030369194 40.078 > 16 18 Ca 0.93549862299644 0.75000000000000 0.60326030369194 40.078 > 16 19 Ca 0.43549862299644 0.08333333333333 0.89673969630806 40.078 > 19 20 Ca 0.43549862299644 0.41666666666667 0.89673969630806 40.078 > 19 21 Ca 0.43549862299644 0.75000000000000 0.89673969630806 40.078 > 19 22 Ca 0.06450137700356 0.25000000000000 0.39673969630806 40.078 > 22 23 Ca 0.06450137700356 0.58333333333333 0.39673969630806 40.078 > 22 24 Ca 0.06450137700356 0.91666666666667 0.39673969630806 40.078 > 22 25 Ca 0.73068224169575 0.08333333333333 0.78912609664031 40.078 > 25 26 Ca 0.73068224169575 0.41666666666667 0.78912609664031 40.078 > 25 27 Ca 0.73068224169575 0.75000000000000 0.78912609664031 40.078 > 25 28 Ca 0.23068224169575 0.08333333333333 0.71087390335969 40.078 > 28 29 Ca 0.23068224169575 0.41666666666667 0.71087390335969 40.078 > 28 30 Ca 0.23068224169575 0.75000000000000 0.71087390335969 40.078 > 28 31 Ca 0.56450137700356 0.25000000000000 0.10326030369194 40.078 > 31 32 Ca 0.56450137700356 0.58333333333333 0.10326030369194 40.078 > 31 33 Ca 0.56450137700356 0.91666666666667 0.10326030369194 40.078 > 31 34 Ca 0.76931775830425 0.25000000000000 0.28912609664031 40.078 > 34 35 Ca 0.76931775830425 0.58333333333333 0.28912609664031 40.078 > 34 36 Ca 0.76931775830425 0.91666666666667 0.28912609664031 40.078 > 34 37 In 0.94843478000859 0.08333333333333 0.19949344371238 114.818 > 37 38 In 0.94843478000859 0.41666666666667 0.19949344371238 114.818 > 37 39 In 0.94843478000859 0.75000000000000 0.19949344371238 114.818 > 37 40 In 0.55156521999141 0.25000000000000 0.69949344371238 114.818 > 40 41 In 0.55156521999141 0.58333333333333 0.69949344371238 114.818 > 40 42 In 0.55156521999141 0.91666666666667 0.69949344371238 114.818 > 40 43 In 0.05156521999141 0.25000000000000 0.80050655628762 114.818 > 43 44 In 0.05156521999141 0.58333333333333 0.80050655628762 114.818 > 43 45 In 0.05156521999141 0.91666666666667 0.80050655628762 114.818 > 43 46 In 0.44843478000859 0.08333333333333 0.30050655628762 114.818 > 46 47 In 0.44843478000859 0.41666666666667 0.30050655628762 114.818 > 46 48 In 0.44843478000859 0.75000000000000 0.30050655628762 114.818 > 46 49 P 0.44902693070389 0.08333333333333 0.63143094664627 30.974 > 49 50 P 0.44902693070389 0.41666666666667 0.63143094664627 30.974 > 49 51 P 0.44902693070389 0.75000000000000 0.63143094664627 30.974 > 49 52 P 0.05097306929611 0.25000000000000 0.13143094664627 30.974 > 52 53 P 0.05097306929611 0.58333333333333 0.13143094664627 30.974 > 52 54 P 0.05097306929611 0.91666666666667 0.13143094664627 30.974 > 52 55 P 0.74430091732677 0.08333333333333 0.12798308943991 30.974 > 55 56 P 0.74430091732677 0.41666666666667 0.12798308943991 30.974 > 55 57 P 0.74430091732677 0.75000000000000 0.12798308943991 30.974 > 55 58 P 0.75569908267323 0.25000000000000 0.62798308943991 30.974 > 58 59 P 0.75569908267323 0.58333333333333 0.62798308943991 30.974 > 58 60 P 0.75569908267323 0.91666666666667 0.62798308943991 30.974 > 58 61 P 0.89489450827072 0.08333333333333 0.38799746908355 30.974 > 61 62 P 0.89489450827072 0.41666666666667 0.38799746908355 30.974 > 61 63 P 0.89489450827072 0.75000000000000 0.38799746908355 30.974 > 61 64 P 0.39489450827072 0.08333333333333 0.11200253091645 30.974 > 64 65 P 0.39489450827072 0.41666666666667 0.11200253091645 30.974 > 64 66 P 0.39489450827072 0.75000000000000 0.11200253091645 30.974 > 64 67 P 0.24430091732677 0.08333333333333 0.37201691056009 30.974 > 67 68 P 0.24430091732677 0.41666666666667 0.37201691056009 30.974 > 67 69 P 0.24430091732677 0.75000000000000 0.37201691056009 30.974 > 67 70 P 0.10510549172928 0.25000000000000 0.61200253091645 30.974 > 70 71 P 0.10510549172928 0.58333333333333 0.61200253091645 30.974 > 70 72 P 0.10510549172928 0.91666666666667 0.61200253091645 30.974 > 70 73 P 0.25569908267323 0.25000000000000 0.87201691056009 30.974 > 73 74 P 0.25569908267323 0.58333333333333 0.87201691056009 30.974 > 73 75 P 0.25569908267323 0.91666666666667 0.87201691056009 30.974 > 73 76 P 0.94902693070389 0.08333333333333 0.86856905335373 30.974 > 76 77 P 0.94902693070389 0.41666666666667 0.86856905335373 30.974 > 76 78 P 0.94902693070389 0.75000000000000 0.86856905335373 30.974 > 76 79 P 0.60510549172928 0.25000000000000 0.88799746908355 30.974 > 79 80 P 0.60510549172928 0.58333333333333 0.88799746908355 30.974 > 79 81 P 0.60510549172928 0.91666666666667 0.88799746908355 30.974 > 79 82 P 0.55097306929611 0.25000000000000 0.36856905335373 30.974 > 82 83 P 0.55097306929611 0.58333333333333 0.36856905335373 30.974 > 82 84 P 0.55097306929611 0.91666666666667 0.36856905335373 30.974 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.7285905 0.0000000 0.0000000 0.0000000 11.5455268 0.0000000 0.0000000 0.0000000 10.3356782 -------------------------- Born effective charges -------------------------- 1 Ca 2.1138654 0.0000000 0.3321331 0.0000000 2.6436055 0.0000000 -0.1338820 0.0000000 2.6916487 2 Ca 2.1117457 0.0000000 0.3073529 0.0000000 2.4618174 0.0000000 0.0213214 0.0000000 1.7741594 3 Ca 2.1138654 0.0000000 -0.3321331 0.0000000 2.6436055 0.0000000 0.1338820 0.0000000 2.6916487 4 Ca 2.1138654 0.0000000 -0.3321331 0.0000000 2.6436055 0.0000000 0.1338820 0.0000000 2.6916487 5 Ca 2.1138654 0.0000000 0.3321331 0.0000000 2.6436055 0.0000000 -0.1338820 0.0000000 2.6916487 6 Ca 2.7710351 0.0000000 0.0811545 0.0000000 2.5240305 0.0000000 0.6567652 0.0000000 2.4908873 7 Ca 2.7710351 0.0000000 -0.0811545 0.0000000 2.5240305 0.0000000 -0.6567652 0.0000000 2.4908873 8 Ca 2.7710351 0.0000000 0.0811545 0.0000000 2.5240305 0.0000000 0.6567652 0.0000000 2.4908873 9 Ca 2.1117457 0.0000000 0.3073529 0.0000000 2.4618174 0.0000000 0.0213214 0.0000000 1.7741594 10 Ca 2.1117457 0.0000000 -0.3073529 0.0000000 2.4618174 0.0000000 -0.0213214 0.0000000 1.7741594 11 Ca 2.7710351 0.0000000 -0.0811545 0.0000000 2.5240305 0.0000000 -0.6567652 0.0000000 2.4908873 12 Ca 2.1117457 0.0000000 -0.3073529 0.0000000 2.4618174 0.0000000 -0.0213214 0.0000000 1.7741594 13 In 2.1453225 0.0000000 -0.0447429 0.0000000 2.5945854 0.0000000 0.2978308 0.0000000 2.0778330 14 In 2.1453225 0.0000000 0.0447429 0.0000000 2.5945854 0.0000000 -0.2978308 0.0000000 2.0778330 15 In 2.1453225 0.0000000 -0.0447429 0.0000000 2.5945854 0.0000000 0.2978308 0.0000000 2.0778330 16 In 2.1453225 0.0000000 0.0447429 0.0000000 2.5945854 0.0000000 -0.2978308 0.0000000 2.0778330 17 P -2.9225713 0.0000000 -0.2667901 0.0000000 -4.0999438 0.0000000 -0.1035065 0.0000000 -2.6227413 18 P -2.9225713 0.0000000 0.2667901 0.0000000 -4.0999438 0.0000000 0.1035065 0.0000000 -2.6227413 19 P -3.2235767 0.0000000 -0.0709198 0.0000000 -3.6275780 0.0000000 -0.2812753 0.0000000 -2.7405305 20 P -3.2235767 0.0000000 0.0709198 0.0000000 -3.6275780 0.0000000 0.2812753 0.0000000 -2.7405305 21 P -2.9958207 0.0000000 0.0686287 0.0000000 -2.4965171 0.0000000 -0.3783464 0.0000000 -3.6712567 22 P -2.9958207 0.0000000 -0.0686287 0.0000000 -2.4965171 0.0000000 0.3783464 0.0000000 -3.6712567 23 P -3.2235767 0.0000000 0.0709198 0.0000000 -3.6275780 0.0000000 0.2812753 0.0000000 -2.7405305 24 P -2.9958207 0.0000000 0.0686287 0.0000000 -2.4965171 0.0000000 -0.3783464 0.0000000 -3.6712567 25 P -3.2235767 0.0000000 -0.0709198 0.0000000 -3.6275780 0.0000000 -0.2812753 0.0000000 -2.7405305 26 P -2.9225713 0.0000000 0.2667901 0.0000000 -4.0999438 0.0000000 0.1035065 0.0000000 -2.6227413 27 P -2.9958207 0.0000000 -0.0686287 0.0000000 -2.4965171 0.0000000 0.3783464 0.0000000 -3.6712567 28 P -2.9225713 0.0000000 -0.2667901 0.0000000 -4.0999438 0.0000000 -0.1035065 0.0000000 -2.6227413 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.48, Number of G-points: 289, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 4.640 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 4.807 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.344 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.536 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 6.368 ( 0.000 0.000 0.000) 0.000 6.377 ( 0.000 0.000 0.000) 0.000 6.399 ( 0.000 0.000 0.000) 0.000 6.442 ( 0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.509 ( 0.000 0.000 0.000) 0.000 6.647 ( 0.000 0.000 0.000) 0.000 6.654 ( 0.000 0.000 0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 6.958 ( 0.000 0.000 0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 7.018 ( 0.000 0.000 0.000) 0.000 7.140 ( 0.000 0.000 0.000) 0.000 7.172 ( 0.000 0.000 0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 7.246 ( 0.000 0.000 0.000) 0.000 7.280 ( 0.000 0.000 0.000) 0.000 7.343 ( 0.000 0.000 0.000) 0.000 7.385 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.907 ( 0.000 0.000 0.000) 0.000 7.993 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.304 ( 0.000 0.000 0.000) 0.000 8.330 ( 0.000 0.000 0.000) 0.000 8.357 ( 0.000 0.000 0.000) 0.000 8.378 ( 0.000 0.000 0.000) 0.000 8.400 ( 0.000 0.000 0.000) 0.000 8.578 ( 0.000 0.000 0.000) 0.000 8.718 ( 0.000 0.000 0.000) 0.000 8.719 ( 0.000 0.000 0.000) 0.000 8.985 ( 0.000 0.000 0.000) 0.000 9.310 ( 0.000 0.000 0.000) 0.000 9.368 ( 0.000 0.000 0.000) 0.000 9.460 ( 0.000 0.000 0.000) 0.000 9.659 ( 0.000 0.000 0.000) 0.000 9.704 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 28.950 0.000 0.000) 28.950 0.659 ( 30.566 0.000 0.000) 30.566 0.947 ( 39.520 0.000 0.000) 39.520 1.660 ( -3.666 0.000 0.000) 3.666 1.736 ( -17.841 0.000 0.000) 17.841 1.905 ( -4.541 0.000 0.000) 4.541 1.988 ( -7.635 0.000 0.000) 7.635 2.020 ( 3.856 0.000 0.000) 3.856 2.198 ( -2.151 0.000 0.000) 2.151 2.335 ( -5.088 0.000 0.000) 5.088 2.404 ( -4.353 0.000 0.000) 4.353 2.420 ( -4.613 0.000 0.000) 4.613 2.547 ( 6.474 0.000 0.000) 6.474 2.719 ( 7.214 0.000 0.000) 7.214 2.875 ( 4.395 0.000 0.000) 4.395 2.983 ( -6.246 0.000 0.000) 6.246 3.170 ( -7.575 0.000 0.000) 7.575 3.345 ( 0.845 0.000 0.000) 0.845 3.401 ( 1.559 0.000 0.000) 1.559 3.413 ( 5.864 0.000 0.000) 5.864 3.429 ( -0.377 0.000 0.000) 0.377 3.497 ( 12.156 0.000 0.000) 12.156 3.498 ( -22.685 0.000 0.000) 22.685 3.645 ( 7.834 0.000 0.000) 7.834 3.906 ( 7.155 0.000 0.000) 7.155 3.916 ( 3.052 0.000 0.000) 3.052 3.990 ( -5.382 0.000 0.000) 5.382 4.057 ( -2.177 0.000 0.000) 2.177 4.077 ( 8.025 0.000 0.000) 8.025 4.173 ( 1.835 0.000 0.000) 1.835 4.194 ( 1.150 0.000 0.000) 1.150 4.496 ( -11.016 0.000 0.000) 11.016 4.524 ( 3.671 0.000 0.000) 3.671 4.666 ( -3.884 0.000 0.000) 3.884 4.714 ( -3.736 0.000 0.000) 3.736 4.743 ( -12.369 0.000 0.000) 12.369 4.795 ( 0.604 0.000 0.000) 0.604 4.932 ( 0.985 0.000 0.000) 0.985 4.949 ( 0.084 0.000 0.000) 0.084 5.024 ( 0.482 0.000 0.000) 0.482 5.186 ( -11.934 0.000 0.000) 11.934 5.201 ( -5.322 0.000 0.000) 5.322 5.320 ( 4.397 0.000 0.000) 4.397 5.536 ( 0.034 0.000 0.000) 0.034 6.069 ( 8.217 0.000 0.000) 8.217 6.145 ( 13.682 0.000 0.000) 13.682 6.304 ( -5.530 0.000 0.000) 5.530 6.427 ( 2.630 0.000 0.000) 2.630 6.427 ( 6.376 0.000 0.000) 6.376 6.461 ( -0.506 0.000 0.000) 0.506 6.474 ( 2.869 0.000 0.000) 2.869 6.502 ( 0.843 0.000 0.000) 0.843 6.519 ( -8.390 0.000 0.000) 8.390 6.598 ( -4.254 0.000 0.000) 4.254 6.642 ( -3.565 0.000 0.000) 3.565 6.971 ( 14.471 0.000 0.000) 14.471 6.985 ( 0.005 0.000 0.000) 0.005 7.013 ( 2.424 0.000 0.000) 2.424 7.065 ( 3.471 0.000 0.000) 3.471 7.091 ( -12.697 0.000 0.000) 12.697 7.111 ( -4.271 0.000 0.000) 4.271 7.122 ( -1.696 0.000 0.000) 1.696 7.191 ( -1.767 0.000 0.000) 1.767 7.402 ( 7.189 0.000 0.000) 7.189 7.504 ( 1.809 0.000 0.000) 1.809 7.621 ( 4.143 0.000 0.000) 4.143 7.935 ( 2.168 0.000 0.000) 2.168 7.950 ( -3.407 0.000 0.000) 3.407 8.135 ( -3.154 0.000 0.000) 3.154 8.276 ( 0.435 0.000 0.000) 0.435 8.281 ( -4.354 0.000 0.000) 4.354 8.300 ( -0.440 0.000 0.000) 0.440 8.364 ( 0.577 0.000 0.000) 0.577 8.394 ( -0.544 0.000 0.000) 0.544 8.583 ( 1.819 0.000 0.000) 1.819 8.685 ( -2.440 0.000 0.000) 2.440 8.688 ( 9.375 0.000 0.000) 9.375 9.020 ( 1.072 0.000 0.000) 1.072 9.272 ( -1.146 0.000 0.000) 1.146 9.274 ( -3.051 0.000 0.000) 3.051 9.374 ( 0.468 0.000 0.000) 0.468 9.493 ( -7.707 0.000 0.000) 7.707 9.831 ( 5.182 0.000 0.000) 5.182 9.923 ( -0.284 0.000 0.000) 0.284 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -19.415 0.000 0.000) 19.415 1.169 ( 19.415 0.000 0.000) 19.415 1.262 ( -26.416 0.000 0.000) 26.416 1.262 ( 26.416 0.000 0.000) 26.416 1.763 ( -10.720 0.000 0.000) 10.720 1.763 ( 10.720 0.000 0.000) 10.720 2.058 ( -16.873 0.000 0.000) 16.873 2.058 ( 16.873 0.000 0.000) 16.873 2.118 ( -4.916 0.000 0.000) 4.916 2.118 ( 4.916 0.000 0.000) 4.916 2.362 ( -0.558 0.000 0.000) 0.558 2.362 ( 0.558 0.000 0.000) 0.558 2.723 ( -7.571 0.000 0.000) 7.571 2.723 ( 7.571 0.000 0.000) 7.571 3.005 ( -7.575 0.000 0.000) 7.575 3.005 ( 7.575 0.000 0.000) 7.575 3.044 ( -13.804 0.000 0.000) 13.804 3.044 ( 13.804 0.000 0.000) 13.804 3.420 ( -0.475 0.000 0.000) 0.475 3.420 ( 0.475 0.000 0.000) 0.475 3.420 ( -3.261 0.000 0.000) 3.261 3.420 ( 3.261 0.000 0.000) 3.261 3.820 ( -16.335 0.000 0.000) 16.335 3.820 ( 16.335 0.000 0.000) 16.335 3.831 ( -8.890 0.000 0.000) 8.890 3.831 ( 8.890 0.000 0.000) 8.890 3.994 ( -3.605 0.000 0.000) 3.605 3.994 ( 3.605 0.000 0.000) 3.605 4.203 ( -0.670 0.000 0.000) 0.670 4.203 ( 0.670 0.000 0.000) 0.670 4.382 ( -17.407 0.000 0.000) 17.407 4.382 ( 17.407 0.000 0.000) 17.407 4.492 ( -9.577 0.000 0.000) 9.577 4.492 ( 9.577 0.000 0.000) 9.577 4.619 ( -4.923 0.000 0.000) 4.923 4.619 ( 4.923 0.000 0.000) 4.923 4.862 ( -6.971 0.000 0.000) 6.971 4.862 ( 6.971 0.000 0.000) 6.971 4.947 ( -0.364 0.000 0.000) 0.364 4.947 ( 0.364 0.000 0.000) 0.364 5.134 ( -0.620 0.000 0.000) 0.620 5.134 ( 0.620 0.000 0.000) 0.620 5.484 ( -6.406 0.000 0.000) 6.406 5.484 ( 6.406 0.000 0.000) 6.406 6.184 ( -4.827 0.000 0.000) 4.827 6.184 ( 4.827 0.000 0.000) 4.827 6.344 ( -7.588 0.000 0.000) 7.588 6.344 ( 7.588 0.000 0.000) 7.588 6.464 ( -0.160 0.000 0.000) 0.160 6.464 ( 0.160 0.000 0.000) 0.160 6.503 ( -4.403 0.000 0.000) 4.403 6.503 ( 4.403 0.000 0.000) 4.403 6.553 ( -4.413 0.000 0.000) 4.413 6.553 ( 4.413 0.000 0.000) 4.413 6.751 ( -16.555 0.000 0.000) 16.555 6.751 ( 16.555 0.000 0.000) 16.555 7.035 ( -2.354 0.000 0.000) 2.354 7.035 ( 2.354 0.000 0.000) 2.354 7.073 ( -2.850 0.000 0.000) 2.850 7.073 ( 2.850 0.000 0.000) 2.850 7.138 ( -3.167 0.000 0.000) 3.167 7.138 ( 3.167 0.000 0.000) 3.167 7.301 ( -13.872 0.000 0.000) 13.872 7.301 ( 13.872 0.000 0.000) 13.872 7.621 ( -5.601 0.000 0.000) 5.601 7.621 ( 5.601 0.000 0.000) 5.601 7.922 ( -1.940 0.000 0.000) 1.940 7.922 ( 1.940 0.000 0.000) 1.940 8.168 ( -5.516 0.000 0.000) 5.516 8.168 ( 5.516 0.000 0.000) 5.516 8.288 ( -0.619 0.000 0.000) 0.619 8.288 ( 0.619 0.000 0.000) 0.619 8.379 ( -0.791 0.000 0.000) 0.791 8.379 ( 0.791 0.000 0.000) 0.791 8.631 ( -2.589 0.000 0.000) 2.589 8.631 ( 2.589 0.000 0.000) 2.589 8.918 ( -10.494 0.000 0.000) 10.494 8.918 ( 10.494 0.000 0.000) 10.494 9.246 ( -0.909 0.000 0.000) 0.909 9.246 ( 0.909 0.000 0.000) 0.909 9.395 ( -2.046 0.000 0.000) 2.046 9.395 ( 2.046 0.000 0.000) 2.046 9.904 ( -1.912 0.000 0.000) 1.912 9.904 ( 1.912 0.000 0.000) 1.912 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.000 31.863 0.000) 31.863 0.677 ( 0.000 32.941 0.000) 32.941 1.126 ( 0.000 53.615 0.000) 53.615 1.758 ( 0.000 6.071 0.000) 6.071 1.938 ( 0.000 -0.425 0.000) 0.425 2.000 ( 0.000 2.101 0.000) 2.101 2.041 ( 0.000 7.593 0.000) 7.593 2.090 ( 0.000 2.473 0.000) 2.473 2.320 ( 0.000 8.609 0.000) 8.609 2.325 ( 0.000 -1.505 0.000) 1.505 2.414 ( 0.000 -6.315 0.000) 6.315 2.493 ( 0.000 -0.736 0.000) 0.736 2.510 ( 0.000 3.439 0.000) 3.439 2.601 ( 0.000 2.133 0.000) 2.133 2.791 ( 0.000 0.681 0.000) 0.681 3.100 ( 0.000 -1.276 0.000) 1.276 3.263 ( 0.000 6.317 0.000) 6.317 3.347 ( 0.000 1.449 0.000) 1.449 3.510 ( 0.000 5.963 0.000) 5.963 3.532 ( 0.000 -0.227 0.000) 0.227 3.533 ( 0.000 16.409 0.000) 16.409 3.552 ( 0.000 16.026 0.000) 16.026 3.558 ( 0.000 18.743 0.000) 18.743 3.716 ( 0.000 2.581 0.000) 2.581 3.924 ( 0.000 4.052 0.000) 4.052 4.035 ( 0.000 -1.639 0.000) 1.639 4.039 ( 0.000 3.890 0.000) 3.890 4.055 ( 0.000 10.928 0.000) 10.928 4.131 ( 0.000 -2.167 0.000) 2.167 4.142 ( 0.000 4.533 0.000) 4.533 4.191 ( 0.000 3.533 0.000) 3.533 4.464 ( 0.000 0.653 0.000) 0.653 4.655 ( 0.000 0.629 0.000) 0.629 4.662 ( 0.000 -0.284 0.000) 0.284 4.737 ( 0.000 -4.834 0.000) 4.834 4.779 ( 0.000 -0.598 0.000) 0.598 4.818 ( 0.000 3.845 0.000) 3.845 4.909 ( 0.000 -0.306 0.000) 0.306 5.026 ( 0.000 3.731 0.000) 3.731 5.051 ( 0.000 8.163 0.000) 8.163 5.274 ( 0.000 2.461 0.000) 2.461 5.346 ( 0.000 0.752 0.000) 0.752 5.525 ( 0.000 -1.055 0.000) 1.055 5.529 ( 0.000 7.252 0.000) 7.252 5.864 ( 0.000 0.474 0.000) 0.474 5.930 ( 0.000 0.091 0.000) 0.091 6.239 ( 0.000 -7.471 0.000) 7.471 6.333 ( 0.000 -7.349 0.000) 7.349 6.337 ( 0.000 -3.429 0.000) 3.429 6.451 ( 0.000 -4.333 0.000) 4.333 6.468 ( 0.000 -2.737 0.000) 2.737 6.581 ( 0.000 8.107 0.000) 8.107 6.685 ( 0.000 -5.077 0.000) 5.077 6.745 ( 0.000 7.881 0.000) 7.881 6.762 ( 0.000 8.970 0.000) 8.970 6.835 ( 0.000 8.933 0.000) 8.933 6.908 ( 0.000 -4.806 0.000) 4.806 7.047 ( 0.000 -0.879 0.000) 0.879 7.129 ( 0.000 8.535 0.000) 8.535 7.132 ( 0.000 2.773 0.000) 2.773 7.149 ( 0.000 -3.378 0.000) 3.378 7.222 ( 0.000 -2.913 0.000) 2.913 7.256 ( 0.000 -2.066 0.000) 2.066 7.349 ( 0.000 -3.324 0.000) 3.324 7.467 ( 0.000 9.495 0.000) 9.495 7.529 ( 0.000 -2.448 0.000) 2.448 7.825 ( 0.000 -0.857 0.000) 0.857 7.896 ( 0.000 -6.983 0.000) 6.983 7.906 ( 0.000 0.646 0.000) 0.646 8.235 ( 0.000 -6.392 0.000) 6.392 8.260 ( 0.000 -4.661 0.000) 4.661 8.367 ( 0.000 2.188 0.000) 2.188 8.479 ( 0.000 4.385 0.000) 4.385 8.519 ( 0.000 8.262 0.000) 8.262 8.595 ( 0.000 1.734 0.000) 1.734 8.749 ( 0.000 3.568 0.000) 3.568 8.759 ( 0.000 4.584 0.000) 4.584 8.989 ( 0.000 0.424 0.000) 0.424 9.283 ( 0.000 -2.336 0.000) 2.336 9.329 ( 0.000 -3.753 0.000) 3.753 9.397 ( 0.000 -5.873 0.000) 5.873 9.570 ( 0.000 -8.237 0.000) 8.237 9.611 ( 0.000 -8.727 0.000) 8.727 9.860 ( 0.000 -1.445 0.000) 1.445 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 16.371 18.736 0.000) 24.880 0.897 ( 17.204 22.180 0.000) 28.070 1.490 ( 21.561 36.790 0.000) 42.643 1.689 ( -0.201 6.521 0.000) 6.524 1.780 ( -17.097 3.645 0.000) 17.481 1.927 ( -3.559 2.435 0.000) 4.312 1.999 ( -3.761 3.109 0.000) 4.879 2.086 ( 1.993 3.662 0.000) 4.169 2.281 ( -4.725 0.682 0.000) 4.774 2.331 ( -1.863 5.301 0.000) 5.619 2.414 ( -3.857 0.332 0.000) 3.871 2.432 ( 0.450 1.459 0.000) 1.527 2.575 ( 5.055 5.702 0.000) 7.620 2.707 ( 4.864 -0.792 0.000) 4.928 2.832 ( 5.301 -1.824 0.000) 5.606 2.998 ( -3.450 2.993 0.000) 4.568 3.261 ( -6.047 7.160 0.000) 9.372 3.420 ( 6.090 1.196 0.000) 6.206 3.440 ( -9.885 1.931 0.000) 10.071 3.488 ( -2.487 5.954 0.000) 6.453 3.524 ( -1.888 8.846 0.000) 9.045 3.526 ( 1.992 13.310 0.000) 13.458 3.662 ( 6.310 14.232 0.000) 15.568 3.819 ( 3.681 12.325 0.000) 12.864 3.911 ( -0.386 -0.790 0.000) 0.879 3.954 ( 1.654 5.794 0.000) 6.025 4.038 ( -0.851 4.896 0.000) 4.970 4.083 ( 7.413 1.591 0.000) 7.582 4.109 ( -3.163 2.459 0.000) 4.006 4.187 ( 2.841 1.800 0.000) 3.363 4.218 ( 2.030 4.256 0.000) 4.715 4.482 ( -9.990 -1.104 0.000) 10.051 4.533 ( 5.248 2.155 0.000) 5.673 4.640 ( -4.099 -0.629 0.000) 4.147 4.719 ( -9.482 -1.769 0.000) 9.646 4.754 ( -2.725 -0.502 0.000) 2.771 4.796 ( 1.423 2.993 0.000) 3.314 4.954 ( 2.063 2.180 0.000) 3.001 4.976 ( -2.156 2.709 0.000) 3.462 5.117 ( 1.943 4.616 0.000) 5.008 5.213 ( -5.295 1.660 0.000) 5.549 5.220 ( -17.394 6.353 0.000) 18.518 5.316 ( 4.142 0.528 0.000) 4.175 5.509 ( -0.809 -1.375 0.000) 1.595 6.057 ( 7.183 -0.927 0.000) 7.243 6.132 ( 12.021 -0.780 0.000) 12.046 6.194 ( -3.266 -7.188 0.000) 7.895 6.347 ( 0.613 -5.102 0.000) 5.139 6.385 ( 4.868 -3.768 0.000) 6.156 6.452 ( 2.729 -3.131 0.000) 4.153 6.456 ( -2.062 -3.213 0.000) 3.817 6.588 ( 0.714 8.931 0.000) 8.960 6.639 ( -3.582 7.189 0.000) 8.032 6.689 ( -2.388 6.236 0.000) 6.677 6.757 ( -3.515 9.421 0.000) 10.055 6.893 ( 10.214 -5.053 0.000) 11.396 6.924 ( -3.448 -5.591 0.000) 6.569 7.021 ( -0.516 -2.777 0.000) 2.824 7.028 ( -7.179 -0.804 0.000) 7.224 7.163 ( 2.950 8.117 0.000) 8.636 7.187 ( 4.238 9.282 0.000) 10.203 7.250 ( 0.650 3.775 0.000) 3.831 7.306 ( 1.610 2.107 0.000) 2.652 7.416 ( -2.321 5.287 0.000) 5.774 7.448 ( 4.836 -3.963 0.000) 6.253 7.587 ( 4.151 -2.829 0.000) 5.023 7.848 ( -0.135 -6.609 0.000) 6.610 7.854 ( -3.638 -7.174 0.000) 8.044 7.953 ( 4.234 -3.009 0.000) 5.195 8.187 ( -4.314 -6.162 0.000) 7.522 8.285 ( 2.249 -2.850 0.000) 3.630 8.364 ( -0.576 1.583 0.000) 1.685 8.469 ( -0.630 6.372 0.000) 6.403 8.497 ( -1.631 8.208 0.000) 8.369 8.681 ( 7.808 -0.706 0.000) 7.840 8.699 ( -2.750 6.816 0.000) 7.350 8.724 ( -1.964 3.792 0.000) 4.271 9.005 ( -0.453 -1.369 0.000) 1.442 9.250 ( -2.638 -2.303 0.000) 3.502 9.289 ( -3.013 -2.301 0.000) 3.791 9.372 ( -0.692 -1.092 0.000) 1.293 9.433 ( -5.642 -5.338 0.000) 7.767 9.730 ( 5.022 -9.270 0.000) 10.543 9.837 ( -1.283 -5.228 0.000) 5.384 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -6.385 5.975 0.000) 8.745 1.146 ( 6.385 5.975 0.000) 8.745 1.483 ( -0.674 12.534 0.000) 12.552 1.483 ( 0.674 12.534 0.000) 12.552 1.866 ( -2.572 6.768 0.000) 7.240 1.866 ( 2.572 6.768 0.000) 7.240 2.144 ( -16.861 11.176 0.000) 20.229 2.144 ( 16.861 11.176 0.000) 20.229 2.175 ( -5.211 3.139 0.000) 6.084 2.175 ( 5.211 3.139 0.000) 6.084 2.390 ( -1.727 4.231 0.000) 4.570 2.390 ( 1.727 4.231 0.000) 4.570 2.698 ( -5.006 -0.968 0.000) 5.099 2.698 ( 5.006 -0.968 0.000) 5.099 2.998 ( -5.660 1.638 0.000) 5.892 2.998 ( 5.660 1.638 0.000) 5.892 3.147 ( -6.751 7.228 0.000) 9.890 3.147 ( 6.751 7.228 0.000) 9.890 3.494 ( -0.236 4.746 0.000) 4.752 3.494 ( 0.236 4.746 0.000) 4.752 3.520 ( -0.931 10.875 0.000) 10.915 3.520 ( 0.931 10.875 0.000) 10.915 3.877 ( -11.735 5.458 0.000) 12.942 3.877 ( 11.735 5.458 0.000) 12.942 3.914 ( -4.095 7.404 0.000) 8.461 3.914 ( 4.095 7.404 0.000) 8.461 4.004 ( -4.456 1.737 0.000) 4.783 4.004 ( 4.456 1.737 0.000) 4.783 4.225 ( -1.044 1.947 0.000) 2.209 4.225 ( 1.044 1.947 0.000) 2.209 4.387 ( -16.650 1.037 0.000) 16.682 4.387 ( 16.650 1.037 0.000) 16.682 4.488 ( -7.761 0.158 0.000) 7.763 4.488 ( 7.761 0.158 0.000) 7.763 4.659 ( -6.271 3.442 0.000) 7.153 4.659 ( 6.271 3.442 0.000) 7.153 4.900 ( -8.562 3.195 0.000) 9.139 4.900 ( 8.562 3.195 0.000) 9.139 4.981 ( -1.551 4.150 0.000) 4.430 4.981 ( 1.551 4.150 0.000) 4.430 5.137 ( -1.129 0.491 0.000) 1.231 5.137 ( 1.129 0.491 0.000) 1.231 5.456 ( -5.369 -1.416 0.000) 5.553 5.456 ( 5.369 -1.416 0.000) 5.553 6.135 ( -2.201 -4.011 0.000) 4.575 6.135 ( 2.201 -4.011 0.000) 4.575 6.301 ( -5.533 -2.363 0.000) 6.016 6.301 ( 5.533 -2.363 0.000) 6.016 6.408 ( -0.500 -4.074 0.000) 4.104 6.408 ( 0.500 -4.074 0.000) 4.104 6.624 ( -1.983 7.831 0.000) 8.078 6.624 ( 1.983 7.831 0.000) 8.078 6.652 ( -1.376 4.944 0.000) 5.132 6.652 ( 1.376 4.944 0.000) 5.132 6.717 ( -11.191 0.625 0.000) 11.208 6.717 ( 11.191 0.625 0.000) 11.208 6.964 ( -0.325 -3.973 0.000) 3.987 6.964 ( 0.325 -3.973 0.000) 3.987 7.215 ( -8.541 1.373 0.000) 8.651 7.215 ( 8.541 1.373 0.000) 8.651 7.236 ( -7.171 5.584 0.000) 9.088 7.236 ( 7.171 5.584 0.000) 9.088 7.277 ( -3.930 7.105 0.000) 8.120 7.277 ( 3.930 7.105 0.000) 8.120 7.602 ( -5.109 -1.074 0.000) 5.221 7.602 ( 5.109 -1.074 0.000) 5.221 7.810 ( -1.446 -8.472 0.000) 8.594 7.810 ( 1.446 -8.472 0.000) 8.594 8.071 ( -6.266 -5.502 0.000) 8.339 8.071 ( 6.266 -5.502 0.000) 8.339 8.336 ( -2.111 -0.024 0.000) 2.111 8.336 ( 2.111 -0.024 0.000) 2.111 8.469 ( -0.751 7.959 0.000) 7.995 8.469 ( 0.751 7.959 0.000) 7.995 8.686 ( -1.130 4.466 0.000) 4.607 8.686 ( 1.130 4.466 0.000) 4.607 8.886 ( -9.990 -3.114 0.000) 10.464 8.886 ( 9.990 -3.114 0.000) 10.464 9.236 ( -1.627 -1.486 0.000) 2.204 9.236 ( 1.627 -1.486 0.000) 2.204 9.372 ( -0.853 -2.002 0.000) 2.176 9.372 ( 0.853 -2.002 0.000) 2.176 9.804 ( -2.252 -8.369 0.000) 8.667 9.804 ( 2.252 -8.369 0.000) 8.667 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 0.000 30.721 0.000) 30.721 1.312 ( 0.000 28.774 0.000) 28.774 1.930 ( 0.000 10.821 0.000) 10.821 1.980 ( 0.000 5.594 0.000) 5.594 2.039 ( 0.000 0.790 0.000) 0.790 2.106 ( 0.000 40.134 0.000) 40.134 2.132 ( 0.000 0.200 0.000) 0.200 2.163 ( 0.000 5.522 0.000) 5.522 2.271 ( 0.000 -3.594 0.000) 3.594 2.400 ( 0.000 6.493 0.000) 6.493 2.465 ( 0.000 5.052 0.000) 5.052 2.491 ( 0.000 0.481 0.000) 0.481 2.622 ( 0.000 6.372 0.000) 6.372 2.689 ( 0.000 7.016 0.000) 7.016 2.892 ( 0.000 8.498 0.000) 8.498 3.184 ( 0.000 10.636 0.000) 10.636 3.396 ( 0.000 5.783 0.000) 5.783 3.402 ( 0.000 4.265 0.000) 4.265 3.583 ( 0.000 3.718 0.000) 3.718 3.597 ( 0.000 4.688 0.000) 4.688 3.810 ( 0.000 7.687 0.000) 7.687 3.862 ( 0.000 13.641 0.000) 13.641 3.869 ( 0.000 11.881 0.000) 11.881 4.022 ( 0.000 2.063 0.000) 2.063 4.023 ( 0.000 5.613 0.000) 5.613 4.075 ( 0.000 29.399 0.000) 29.399 4.090 ( 0.000 -0.895 0.000) 0.895 4.150 ( 0.000 7.126 0.000) 7.126 4.223 ( 0.000 2.407 0.000) 2.407 4.286 ( 0.000 10.333 0.000) 10.333 4.296 ( 0.000 7.093 0.000) 7.093 4.619 ( 0.000 14.463 0.000) 14.463 4.640 ( 0.000 -4.600 0.000) 4.600 4.661 ( 0.000 0.334 0.000) 0.334 4.684 ( 0.000 3.145 0.000) 3.145 4.757 ( 0.000 -1.178 0.000) 1.178 4.909 ( 0.000 4.264 0.000) 4.264 4.930 ( 0.000 2.846 0.000) 2.846 5.091 ( 0.000 3.479 0.000) 3.479 5.247 ( 0.000 10.899 0.000) 10.899 5.318 ( 0.000 1.212 0.000) 1.212 5.401 ( 0.000 4.854 0.000) 4.854 5.494 ( 0.000 -2.104 0.000) 2.104 5.756 ( 0.000 14.017 0.000) 14.017 5.884 ( 0.000 1.770 0.000) 1.770 5.954 ( 0.000 2.182 0.000) 2.182 6.098 ( 0.000 -6.291 0.000) 6.291 6.180 ( 0.000 -7.234 0.000) 7.234 6.253 ( 0.000 -4.671 0.000) 4.671 6.375 ( 0.000 -6.102 0.000) 6.102 6.375 ( 0.000 -2.678 0.000) 2.678 6.548 ( 0.000 -6.905 0.000) 6.905 6.660 ( 0.000 -4.504 0.000) 4.504 6.794 ( 0.000 -4.214 0.000) 4.214 6.840 ( 0.000 -6.242 0.000) 6.242 6.893 ( 0.000 4.797 0.000) 4.797 7.011 ( 0.000 4.897 0.000) 4.897 7.072 ( 0.000 12.555 0.000) 12.555 7.133 ( 0.000 -2.897 0.000) 2.897 7.146 ( 0.000 2.071 0.000) 2.071 7.208 ( 0.000 -3.803 0.000) 3.803 7.275 ( 0.000 -1.335 0.000) 1.335 7.295 ( 0.000 6.084 0.000) 6.084 7.315 ( 0.000 10.508 0.000) 10.508 7.476 ( 0.000 -1.633 0.000) 1.633 7.655 ( 0.000 8.012 0.000) 8.012 7.761 ( 0.000 -5.774 0.000) 5.774 7.786 ( 0.000 -2.364 0.000) 2.364 7.938 ( 0.000 2.052 0.000) 2.052 8.086 ( 0.000 -8.052 0.000) 8.052 8.187 ( 0.000 -2.411 0.000) 2.411 8.332 ( 0.000 -4.826 0.000) 4.826 8.529 ( 0.000 1.118 0.000) 1.118 8.647 ( 0.000 3.136 0.000) 3.136 8.691 ( 0.000 7.959 0.000) 7.959 8.831 ( 0.000 2.678 0.000) 2.678 8.910 ( 0.000 9.304 0.000) 9.304 9.010 ( 0.000 2.020 0.000) 2.020 9.229 ( 0.000 -5.760 0.000) 5.760 9.238 ( 0.000 -2.020 0.000) 2.020 9.249 ( 0.000 -7.858 0.000) 7.858 9.366 ( 0.000 -10.255 0.000) 10.255 9.382 ( 0.000 -12.876 0.000) 12.876 9.816 ( 0.000 -2.921 0.000) 2.921 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 1.880 26.631 0.000) 26.698 1.387 ( 5.663 23.861 0.000) 24.523 1.846 ( -5.575 11.390 0.000) 12.681 1.890 ( -12.020 7.654 0.000) 14.250 1.996 ( -3.083 4.864 0.000) 5.759 2.063 ( 0.441 4.000 0.000) 4.025 2.140 ( 1.292 8.542 0.000) 8.639 2.257 ( -1.773 0.312 0.000) 1.801 2.262 ( 6.939 21.573 0.000) 22.661 2.397 ( 4.902 -2.291 0.000) 5.411 2.472 ( 0.365 5.269 0.000) 5.281 2.504 ( -5.349 6.489 0.000) 8.410 2.734 ( 3.026 6.440 0.000) 7.115 2.784 ( 14.750 8.810 0.000) 17.181 2.878 ( -1.477 9.583 0.000) 9.696 3.141 ( -0.313 12.165 0.000) 12.169 3.424 ( -4.111 8.284 0.000) 9.248 3.473 ( 6.249 4.328 0.000) 7.601 3.513 ( -7.783 6.065 0.000) 9.867 3.575 ( 0.164 3.784 0.000) 3.788 3.779 ( -0.621 12.949 0.000) 12.964 3.845 ( -1.751 13.208 0.000) 13.323 3.887 ( -1.000 1.255 0.000) 1.605 3.989 ( 7.639 5.191 0.000) 9.235 4.024 ( -1.332 17.469 0.000) 17.520 4.098 ( -1.426 -0.150 0.000) 1.434 4.144 ( 5.071 7.142 0.000) 8.759 4.153 ( -4.707 9.069 0.000) 10.218 4.186 ( 0.996 7.806 0.000) 7.869 4.321 ( 3.811 8.807 0.000) 9.596 4.348 ( 2.639 9.526 0.000) 9.885 4.455 ( -9.475 -0.924 0.000) 9.520 4.661 ( -2.507 2.666 0.000) 3.660 4.665 ( 1.101 6.850 0.000) 6.938 4.707 ( -1.491 4.427 0.000) 4.672 4.728 ( -3.248 -0.147 0.000) 3.251 4.881 ( 4.407 4.427 0.000) 6.247 5.023 ( 3.316 4.443 0.000) 5.544 5.057 ( -3.934 6.097 0.000) 7.256 5.170 ( -5.741 3.977 0.000) 6.984 5.266 ( -4.173 3.542 0.000) 5.473 5.353 ( -1.201 3.669 0.000) 3.861 5.470 ( -11.878 14.582 0.000) 18.807 5.493 ( -0.441 -0.259 0.000) 0.512 6.035 ( 3.572 -1.394 0.000) 3.835 6.055 ( -1.787 -6.264 0.000) 6.514 6.130 ( 9.271 0.847 0.000) 9.310 6.231 ( 2.627 -6.418 0.000) 6.935 6.286 ( 1.866 -5.784 0.000) 6.077 6.364 ( -1.629 -5.540 0.000) 5.774 6.419 ( 6.433 0.233 0.000) 6.437 6.657 ( 0.251 -5.845 0.000) 5.850 6.666 ( 9.304 -8.354 0.000) 12.505 6.759 ( -1.336 1.749 0.000) 2.201 6.809 ( -2.711 -4.579 0.000) 5.321 6.824 ( -5.964 0.621 0.000) 5.996 6.951 ( -3.715 7.784 0.000) 8.625 7.062 ( 0.697 9.241 0.000) 9.267 7.098 ( -3.850 6.010 0.000) 7.137 7.196 ( 3.366 -6.582 0.000) 7.393 7.247 ( 1.971 -3.134 0.000) 3.702 7.306 ( 1.106 2.403 0.000) 2.646 7.362 ( 6.429 -2.932 0.000) 7.066 7.397 ( 5.196 10.570 0.000) 11.778 7.555 ( 6.625 1.143 0.000) 6.723 7.619 ( -2.319 9.887 0.000) 10.155 7.715 ( -4.195 -5.518 0.000) 6.932 7.781 ( -1.220 -1.828 0.000) 2.198 7.938 ( 0.388 1.108 0.000) 1.174 8.050 ( -3.150 -6.990 0.000) 7.667 8.226 ( 3.131 -2.767 0.000) 4.178 8.324 ( -0.885 -4.624 0.000) 4.708 8.563 ( 2.690 2.750 0.000) 3.847 8.666 ( 3.040 0.053 0.000) 3.041 8.677 ( -1.446 8.370 0.000) 8.494 8.802 ( -1.995 2.722 0.000) 3.375 8.857 ( -3.888 8.533 0.000) 9.377 8.970 ( -5.283 -1.933 0.000) 5.625 9.177 ( -2.257 -5.020 0.000) 5.505 9.204 ( -1.310 -4.875 0.000) 5.047 9.281 ( 1.614 -6.963 0.000) 7.148 9.324 ( -1.001 -4.459 0.000) 4.570 9.506 ( 6.632 -11.101 0.000) 12.931 9.756 ( -4.902 -3.217 0.000) 5.863 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -6.980 16.870 0.000) 18.257 1.397 ( 6.980 16.870 0.000) 18.257 1.744 ( -2.287 13.290 0.000) 13.485 1.744 ( 2.287 13.290 0.000) 13.485 2.009 ( -3.038 8.772 0.000) 9.283 2.009 ( 3.038 8.772 0.000) 9.283 2.204 ( -3.385 1.978 0.000) 3.920 2.204 ( 3.385 1.978 0.000) 3.920 2.374 ( -5.502 6.871 0.000) 8.803 2.374 ( 5.502 6.871 0.000) 8.803 2.487 ( -1.823 0.869 0.000) 2.019 2.487 ( 1.823 0.869 0.000) 2.019 2.808 ( -4.037 13.308 0.000) 13.906 2.808 ( 4.037 13.308 0.000) 13.906 3.104 ( -11.968 9.364 0.000) 15.196 3.104 ( 11.968 9.364 0.000) 15.196 3.323 ( -5.965 10.482 0.000) 12.060 3.323 ( 5.965 10.482 0.000) 12.060 3.581 ( -1.718 4.327 0.000) 4.655 3.581 ( 1.718 4.327 0.000) 4.655 3.794 ( -1.838 12.734 0.000) 12.866 3.794 ( 1.838 12.734 0.000) 12.866 3.989 ( -6.493 1.251 0.000) 6.612 3.989 ( 6.493 1.251 0.000) 6.612 4.040 ( -3.451 11.253 0.000) 11.770 4.040 ( 3.451 11.253 0.000) 11.770 4.150 ( -3.057 8.063 0.000) 8.623 4.150 ( 3.057 8.063 0.000) 8.623 4.277 ( -3.430 4.528 0.000) 5.680 4.277 ( 3.430 4.528 0.000) 5.680 4.442 ( -8.168 4.214 0.000) 9.191 4.442 ( 8.168 4.214 0.000) 9.191 4.522 ( -5.101 3.919 0.000) 6.433 4.522 ( 5.101 3.919 0.000) 6.433 4.736 ( -0.097 3.844 0.000) 3.845 4.736 ( 0.097 3.844 0.000) 3.845 4.991 ( -2.956 5.543 0.000) 6.282 4.991 ( 2.956 5.543 0.000) 6.282 5.106 ( -6.247 7.055 0.000) 9.423 5.106 ( 6.247 7.055 0.000) 9.423 5.194 ( -0.294 7.159 0.000) 7.165 5.194 ( 0.294 7.159 0.000) 7.165 5.465 ( -2.374 2.498 0.000) 3.447 5.465 ( 2.374 2.498 0.000) 3.447 6.048 ( -0.671 -4.315 0.000) 4.367 6.048 ( 0.671 -4.315 0.000) 4.367 6.254 ( -1.874 -3.259 0.000) 3.760 6.254 ( 1.874 -3.259 0.000) 3.760 6.305 ( -2.168 -5.366 0.000) 5.787 6.305 ( 2.168 -5.366 0.000) 5.787 6.622 ( -10.055 -2.243 0.000) 10.303 6.622 ( 10.055 -2.243 0.000) 10.303 6.708 ( -3.940 -7.670 0.000) 8.623 6.708 ( 3.940 -7.670 0.000) 8.623 6.797 ( -0.698 5.955 0.000) 5.995 6.797 ( 0.698 5.955 0.000) 5.995 6.977 ( -6.478 4.413 0.000) 7.838 6.977 ( 6.478 4.413 0.000) 7.838 7.141 ( -6.146 0.464 0.000) 6.164 7.141 ( 6.146 0.464 0.000) 6.164 7.302 ( -1.917 -2.556 0.000) 3.195 7.302 ( 1.917 -2.556 0.000) 3.195 7.469 ( -0.487 6.334 0.000) 6.352 7.469 ( 0.487 6.334 0.000) 6.352 7.613 ( -3.463 1.034 0.000) 3.614 7.613 ( 3.463 1.034 0.000) 3.614 7.702 ( -6.228 1.360 0.000) 6.375 7.702 ( 6.228 1.360 0.000) 6.375 7.976 ( -3.223 -3.470 0.000) 4.736 7.976 ( 3.223 -3.470 0.000) 4.736 8.289 ( -2.469 -3.857 0.000) 4.579 8.289 ( 2.469 -3.857 0.000) 4.579 8.625 ( -3.197 6.004 0.000) 6.802 8.625 ( 3.197 6.004 0.000) 6.802 8.789 ( -0.563 4.992 0.000) 5.024 8.789 ( 0.563 4.992 0.000) 5.024 8.805 ( -6.690 -3.535 0.000) 7.567 8.805 ( 6.690 -3.535 0.000) 7.567 9.177 ( -1.182 -3.789 0.000) 3.969 9.177 ( 1.182 -3.789 0.000) 3.969 9.306 ( -0.860 -5.139 0.000) 5.211 9.306 ( 0.860 -5.139 0.000) 5.211 9.639 ( -6.016 -6.475 0.000) 8.839 9.639 ( 6.016 -6.475 0.000) 8.839 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 0.000 16.126 0.000) 16.126 1.851 ( 0.000 22.290 0.000) 22.290 2.042 ( 0.000 2.683 0.000) 2.683 2.117 ( 0.000 -0.074 0.000) 0.074 2.166 ( 0.000 11.615 0.000) 11.615 2.212 ( 0.000 17.121 0.000) 17.121 2.248 ( 0.000 0.717 0.000) 0.717 2.328 ( 0.000 10.412 0.000) 10.412 2.473 ( 0.000 -0.203 0.000) 0.203 2.545 ( 0.000 6.440 0.000) 6.440 2.554 ( 0.000 4.381 0.000) 4.381 2.693 ( 0.000 16.432 0.000) 16.432 2.703 ( 0.000 1.669 0.000) 1.669 2.885 ( 0.000 11.905 0.000) 11.905 3.092 ( 0.000 10.361 0.000) 10.361 3.485 ( 0.000 3.374 0.000) 3.374 3.494 ( 0.000 11.592 0.000) 11.592 3.554 ( 0.000 15.056 0.000) 15.056 3.620 ( 0.000 1.361 0.000) 1.361 3.786 ( 0.000 11.877 0.000) 11.877 3.872 ( 0.000 -0.425 0.000) 0.425 4.006 ( 0.000 3.334 0.000) 3.334 4.096 ( 0.000 1.160 0.000) 1.160 4.100 ( 0.000 1.913 0.000) 1.913 4.126 ( 0.000 12.283 0.000) 12.283 4.173 ( 0.000 10.579 0.000) 10.579 4.267 ( 0.000 2.147 0.000) 2.147 4.296 ( 0.000 8.025 0.000) 8.025 4.446 ( 0.000 5.845 0.000) 5.845 4.518 ( 0.000 15.132 0.000) 15.132 4.558 ( 0.000 -3.273 0.000) 3.273 4.648 ( 0.000 18.970 0.000) 18.970 4.684 ( 0.000 2.308 0.000) 2.308 4.737 ( 0.000 -0.836 0.000) 0.836 4.815 ( 0.000 10.487 0.000) 10.487 4.902 ( 0.000 9.992 0.000) 9.992 4.977 ( 0.000 2.777 0.000) 2.777 5.060 ( 0.000 12.769 0.000) 12.769 5.233 ( 0.000 11.641 0.000) 11.641 5.311 ( 0.000 -1.601 0.000) 1.601 5.425 ( 0.000 -4.996 0.000) 4.996 5.466 ( 0.000 9.338 0.000) 9.338 5.527 ( 0.000 6.537 0.000) 6.537 5.944 ( 0.000 3.842 0.000) 3.842 5.997 ( 0.000 -3.269 0.000) 3.269 5.998 ( 0.000 1.944 0.000) 1.944 6.031 ( 0.000 10.713 0.000) 10.713 6.067 ( 0.000 -3.406 0.000) 3.406 6.159 ( 0.000 -3.423 0.000) 3.423 6.240 ( 0.000 -6.383 0.000) 6.383 6.283 ( 0.000 -7.534 0.000) 7.534 6.431 ( 0.000 -14.723 0.000) 14.723 6.519 ( 0.000 6.060 0.000) 6.060 6.710 ( 0.000 -3.729 0.000) 3.729 6.725 ( 0.000 -3.377 0.000) 3.377 6.898 ( 0.000 -3.178 0.000) 3.178 7.011 ( 0.000 -6.642 0.000) 6.642 7.051 ( 0.000 -2.575 0.000) 2.575 7.061 ( 0.000 -9.244 0.000) 9.244 7.234 ( 0.000 -1.806 0.000) 1.806 7.322 ( 0.000 11.195 0.000) 11.195 7.366 ( 0.000 7.118 0.000) 7.118 7.369 ( 0.000 8.241 0.000) 8.241 7.506 ( 0.000 8.011 0.000) 8.011 7.520 ( 0.000 4.299 0.000) 4.299 7.690 ( 0.000 -1.029 0.000) 1.029 7.748 ( 0.000 -1.150 0.000) 1.150 7.774 ( 0.000 3.857 0.000) 3.857 7.934 ( 0.000 -6.245 0.000) 6.245 7.983 ( 0.000 2.378 0.000) 2.378 8.150 ( 0.000 -1.962 0.000) 1.962 8.213 ( 0.000 -6.226 0.000) 6.226 8.554 ( 0.000 1.870 0.000) 1.870 8.707 ( 0.000 2.298 0.000) 2.298 8.809 ( 0.000 3.265 0.000) 3.265 8.829 ( 0.000 -2.276 0.000) 2.276 9.030 ( 0.000 -2.602 0.000) 2.602 9.081 ( 0.000 4.904 0.000) 4.904 9.106 ( 0.000 -9.456 0.000) 9.456 9.111 ( 0.000 -5.536 0.000) 5.536 9.124 ( 0.000 -11.881 0.000) 11.881 9.168 ( 0.000 4.683 0.000) 4.683 9.289 ( 0.000 1.159 0.000) 1.159 9.743 ( 0.000 -4.166 0.000) 4.166 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 0.283 14.866 0.000) 14.869 1.802 ( -3.731 24.019 0.000) 24.307 2.025 ( -1.329 1.378 0.000) 1.915 2.042 ( -6.611 6.600 0.000) 9.341 2.135 ( -0.473 10.230 0.000) 10.240 2.199 ( 1.072 12.478 0.000) 12.524 2.301 ( 2.313 5.712 0.000) 6.162 2.354 ( 0.529 11.930 0.000) 11.941 2.367 ( -2.560 0.047 0.000) 2.560 2.444 ( -2.264 -0.097 0.000) 2.266 2.588 ( -4.951 2.550 0.000) 5.569 2.624 ( -4.556 9.901 0.000) 10.899 2.910 ( 14.475 6.299 0.000) 15.786 2.964 ( 4.913 11.654 0.000) 12.647 3.140 ( 4.193 12.352 0.000) 13.044 3.449 ( 0.387 12.048 0.000) 12.055 3.587 ( -0.353 10.356 0.000) 10.362 3.604 ( -1.531 2.354 0.000) 2.808 3.624 ( 6.647 9.603 0.000) 11.679 3.730 ( -3.599 11.537 0.000) 12.085 3.919 ( -5.262 3.638 0.000) 6.397 3.924 ( 3.866 0.982 0.000) 3.989 4.035 ( -2.587 5.517 0.000) 6.093 4.067 ( -2.034 1.075 0.000) 2.300 4.176 ( 2.113 2.878 0.000) 3.570 4.188 ( 3.858 10.712 0.000) 11.385 4.293 ( 1.766 4.815 0.000) 5.129 4.333 ( 0.893 6.790 0.000) 6.849 4.382 ( -5.125 -0.464 0.000) 5.146 4.463 ( -4.742 17.074 0.000) 17.721 4.514 ( -0.092 3.327 0.000) 3.329 4.598 ( -5.063 9.473 0.000) 10.741 4.719 ( -0.149 4.048 0.000) 4.050 4.730 ( 3.948 5.547 0.000) 6.808 4.792 ( -7.347 5.361 0.000) 9.096 4.887 ( -1.486 6.655 0.000) 6.819 4.992 ( 6.333 6.358 0.000) 8.974 5.148 ( 4.444 10.605 0.000) 11.498 5.263 ( 0.340 12.364 0.000) 12.368 5.323 ( -11.433 10.242 0.000) 15.350 5.349 ( 4.705 3.727 0.000) 6.002 5.461 ( -1.419 8.014 0.000) 8.139 5.495 ( 3.767 0.614 0.000) 3.817 5.758 ( -11.115 12.792 0.000) 16.947 5.962 ( -1.635 -2.020 0.000) 2.599 5.994 ( -0.219 -2.596 0.000) 2.605 6.093 ( 1.628 -6.653 0.000) 6.849 6.151 ( 0.785 -2.606 0.000) 2.722 6.180 ( 3.440 -0.577 0.000) 3.489 6.249 ( 0.334 -5.290 0.000) 5.300 6.364 ( 6.346 -9.374 0.000) 11.320 6.435 ( 0.694 -13.826 0.000) 13.843 6.570 ( 3.865 3.763 0.000) 5.394 6.712 ( -2.333 -2.785 0.000) 3.633 6.729 ( 2.526 -2.112 0.000) 3.293 6.854 ( -1.623 -1.826 0.000) 2.443 7.017 ( -2.544 -1.594 0.000) 3.002 7.023 ( -0.741 -7.337 0.000) 7.375 7.101 ( 3.840 -6.309 0.000) 7.386 7.230 ( -0.638 -2.517 0.000) 2.597 7.304 ( -2.477 7.457 0.000) 7.858 7.349 ( -1.776 9.239 0.000) 9.408 7.389 ( 5.134 6.925 0.000) 8.620 7.571 ( 2.900 0.704 0.000) 2.984 7.581 ( 2.401 6.079 0.000) 6.536 7.705 ( 3.376 3.723 0.000) 5.026 7.727 ( -1.608 -0.462 0.000) 1.673 7.792 ( 0.875 4.128 0.000) 4.220 7.927 ( -0.222 -4.549 0.000) 4.554 7.973 ( -0.894 1.866 0.000) 2.069 8.169 ( 1.496 -3.100 0.000) 3.442 8.210 ( -0.346 -6.070 0.000) 6.080 8.592 ( 3.676 0.921 0.000) 3.790 8.694 ( -0.616 1.911 0.000) 2.008 8.782 ( -3.305 0.681 0.000) 3.375 8.821 ( -0.281 0.075 0.000) 0.291 8.922 ( -7.964 -3.662 0.000) 8.766 8.970 ( -4.206 -0.087 0.000) 4.207 9.102 ( 0.835 -0.796 0.000) 1.154 9.131 ( 0.658 -6.165 0.000) 6.200 9.167 ( 0.130 2.678 0.000) 2.681 9.200 ( 0.055 -7.541 0.000) 7.541 9.377 ( 7.966 -1.384 0.000) 8.086 9.689 ( -4.943 -3.636 0.000) 6.136 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -0.914 18.317 0.000) 18.340 1.766 ( 0.914 18.317 0.000) 18.340 1.982 ( -1.355 9.304 0.000) 9.402 1.982 ( 1.355 9.304 0.000) 9.402 2.186 ( -3.583 5.239 0.000) 6.347 2.186 ( 3.583 5.239 0.000) 6.347 2.319 ( -2.279 11.985 0.000) 12.200 2.319 ( 2.279 11.985 0.000) 12.200 2.403 ( -2.448 -2.748 0.000) 3.681 2.403 ( 2.448 -2.748 0.000) 3.681 2.547 ( -1.720 6.971 0.000) 7.180 2.547 ( 1.720 6.971 0.000) 7.180 3.041 ( -1.372 9.091 0.000) 9.194 3.041 ( 1.372 9.091 0.000) 9.194 3.347 ( -13.301 12.045 0.000) 17.944 3.347 ( 13.301 12.045 0.000) 17.944 3.549 ( -2.760 9.727 0.000) 10.111 3.549 ( 2.760 9.727 0.000) 10.111 3.693 ( -0.542 7.998 0.000) 8.017 3.693 ( 0.542 7.998 0.000) 8.017 3.950 ( -3.563 2.953 0.000) 4.628 3.950 ( 3.563 2.953 0.000) 4.628 4.024 ( -0.980 2.252 0.000) 2.456 4.024 ( 0.980 2.252 0.000) 2.456 4.215 ( -0.892 2.496 0.000) 2.651 4.215 ( 0.892 2.496 0.000) 2.651 4.311 ( -1.833 9.257 0.000) 9.437 4.311 ( 1.833 9.257 0.000) 9.437 4.378 ( -3.238 5.055 0.000) 6.003 4.378 ( 3.238 5.055 0.000) 6.003 4.564 ( -1.268 6.227 0.000) 6.355 4.564 ( 1.268 6.227 0.000) 6.355 4.656 ( -0.217 8.439 0.000) 8.442 4.656 ( 0.217 8.439 0.000) 8.442 4.830 ( -4.226 5.281 0.000) 6.763 4.830 ( 4.226 5.281 0.000) 6.763 5.096 ( -5.169 7.200 0.000) 8.864 5.096 ( 5.169 7.200 0.000) 8.864 5.280 ( -5.633 8.028 0.000) 9.807 5.280 ( 5.633 8.028 0.000) 9.807 5.423 ( -1.124 14.074 0.000) 14.119 5.423 ( 1.124 14.074 0.000) 14.119 5.570 ( -5.706 8.455 0.000) 10.200 5.570 ( 5.706 8.455 0.000) 10.200 5.966 ( -1.702 -3.543 0.000) 3.930 5.966 ( 1.702 -3.543 0.000) 3.930 6.129 ( -1.735 -7.588 0.000) 7.784 6.129 ( 1.735 -7.588 0.000) 7.784 6.236 ( -1.604 -2.462 0.000) 2.938 6.236 ( 1.604 -2.462 0.000) 2.938 6.449 ( -0.713 -13.235 0.000) 13.254 6.449 ( 0.713 -13.235 0.000) 13.254 6.638 ( -3.403 1.026 0.000) 3.554 6.638 ( 3.403 1.026 0.000) 3.554 6.821 ( -3.822 -2.103 0.000) 4.362 6.821 ( 3.822 -2.103 0.000) 4.362 6.986 ( -0.729 -2.334 0.000) 2.445 6.986 ( 0.729 -2.334 0.000) 2.445 7.187 ( -3.535 -5.939 0.000) 6.911 7.187 ( 3.535 -5.939 0.000) 6.911 7.305 ( -1.938 9.631 0.000) 9.824 7.305 ( 1.938 9.631 0.000) 9.824 7.504 ( -5.316 2.167 0.000) 5.740 7.504 ( 5.316 2.167 0.000) 5.740 7.675 ( -3.685 2.221 0.000) 4.302 7.675 ( 3.685 2.221 0.000) 4.302 7.784 ( -2.186 4.562 0.000) 5.059 7.784 ( 2.186 4.562 0.000) 5.059 7.944 ( -1.703 -0.166 0.000) 1.711 7.944 ( 1.703 -0.166 0.000) 1.711 8.197 ( -0.954 -5.031 0.000) 5.120 8.197 ( 0.954 -5.031 0.000) 5.120 8.701 ( -4.745 1.836 0.000) 5.088 8.701 ( 4.745 1.836 0.000) 5.088 8.722 ( -5.291 -2.985 0.000) 6.075 8.722 ( 5.291 -2.985 0.000) 6.075 8.890 ( -2.844 1.864 0.000) 3.400 8.890 ( 2.844 1.864 0.000) 3.400 9.124 ( -0.994 -1.891 0.000) 2.137 9.124 ( 0.994 -1.891 0.000) 2.137 9.182 ( -1.079 -4.173 0.000) 4.310 9.182 ( 1.079 -4.173 0.000) 4.310 9.551 ( -7.842 -2.926 0.000) 8.370 9.551 ( 7.842 -2.926 0.000) 8.370 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 0.000 0.845 0.000) 0.845 2.021 ( 0.000 9.521 0.000) 9.521 2.156 ( 0.000 3.923 0.000) 3.923 2.272 ( 0.000 1.131 0.000) 1.131 2.312 ( 0.000 0.110 0.000) 0.110 2.351 ( 0.000 17.118 0.000) 17.118 2.504 ( 0.000 6.854 0.000) 6.854 2.513 ( 0.000 6.759 0.000) 6.759 2.568 ( 0.000 12.626 0.000) 12.626 2.617 ( 0.000 0.281 0.000) 0.281 2.638 ( 0.000 2.650 0.000) 2.650 2.808 ( 0.000 13.042 0.000) 13.042 2.902 ( 0.000 5.670 0.000) 5.670 3.150 ( 0.000 13.815 0.000) 13.815 3.295 ( 0.000 9.415 0.000) 9.415 3.557 ( 0.000 4.280 0.000) 4.280 3.642 ( 0.000 0.825 0.000) 0.825 3.658 ( 0.000 6.519 0.000) 6.519 3.818 ( 0.000 -4.732 0.000) 4.732 3.837 ( 0.000 9.258 0.000) 9.258 4.023 ( 0.000 0.142 0.000) 0.142 4.028 ( 0.000 10.759 0.000) 10.759 4.114 ( 0.000 0.174 0.000) 0.174 4.115 ( 0.000 0.164 0.000) 0.164 4.325 ( 0.000 4.046 0.000) 4.046 4.326 ( 0.000 6.522 0.000) 6.522 4.429 ( 0.000 12.738 0.000) 12.738 4.463 ( 0.000 8.400 0.000) 8.400 4.509 ( 0.000 1.829 0.000) 1.829 4.584 ( 0.000 6.771 0.000) 6.771 4.701 ( 0.000 -2.159 0.000) 2.159 4.755 ( 0.000 4.520 0.000) 4.520 4.819 ( 0.000 9.014 0.000) 9.014 4.834 ( 0.000 3.696 0.000) 3.696 4.931 ( 0.000 0.897 0.000) 0.897 5.027 ( 0.000 3.600 0.000) 3.600 5.063 ( 0.000 6.120 0.000) 6.120 5.204 ( 0.000 -4.201 0.000) 4.201 5.317 ( 0.000 -3.456 0.000) 3.456 5.479 ( 0.000 8.490 0.000) 8.490 5.529 ( 0.000 19.904 0.000) 19.904 5.557 ( 0.000 -1.458 0.000) 1.458 5.592 ( 0.000 -0.636 0.000) 0.636 5.963 ( 0.000 -4.406 0.000) 4.406 5.965 ( 0.000 -0.759 0.000) 0.759 6.022 ( 0.000 -1.508 0.000) 1.508 6.032 ( 0.000 -3.248 0.000) 3.248 6.059 ( 0.000 4.080 0.000) 4.080 6.160 ( 0.000 -8.051 0.000) 8.051 6.178 ( 0.000 0.512 0.000) 0.512 6.187 ( 0.000 2.961 0.000) 2.961 6.268 ( 0.000 7.882 0.000) 7.882 6.681 ( 0.000 -0.639 0.000) 0.639 6.727 ( 0.000 4.631 0.000) 4.631 6.730 ( 0.000 12.726 0.000) 12.726 6.814 ( 0.000 -5.133 0.000) 5.133 6.871 ( 0.000 -8.164 0.000) 8.164 6.882 ( 0.000 -5.414 0.000) 5.414 6.970 ( 0.000 -2.678 0.000) 2.678 7.124 ( 0.000 -6.125 0.000) 6.125 7.518 ( 0.000 5.691 0.000) 5.691 7.539 ( 0.000 7.762 0.000) 7.762 7.543 ( 0.000 9.950 0.000) 9.950 7.596 ( 0.000 3.569 0.000) 3.569 7.633 ( 0.000 4.670 0.000) 4.670 7.687 ( 0.000 -0.232 0.000) 0.232 7.739 ( 0.000 0.167 0.000) 0.167 7.818 ( 0.000 0.601 0.000) 0.601 7.850 ( 0.000 -2.224 0.000) 2.224 8.026 ( 0.000 1.373 0.000) 1.373 8.086 ( 0.000 -4.437 0.000) 4.437 8.091 ( 0.000 -5.884 0.000) 5.884 8.605 ( 0.000 2.799 0.000) 2.799 8.727 ( 0.000 -0.326 0.000) 0.326 8.769 ( 0.000 -3.149 0.000) 3.149 8.824 ( 0.000 -1.945 0.000) 1.945 8.924 ( 0.000 -7.042 0.000) 7.042 8.931 ( 0.000 -4.490 0.000) 4.490 8.943 ( 0.000 -6.248 0.000) 6.248 9.012 ( 0.000 -4.172 0.000) 4.172 9.189 ( 0.000 5.058 0.000) 5.058 9.308 ( 0.000 6.506 0.000) 6.506 9.316 ( 0.000 0.983 0.000) 0.983 9.653 ( 0.000 -4.600 0.000) 4.600 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 2.485 0.101 0.000) 2.487 2.025 ( 0.560 9.453 0.000) 9.469 2.185 ( 1.171 7.321 0.000) 7.414 2.239 ( -7.676 16.906 0.000) 18.567 2.257 ( -0.148 -0.723 0.000) 0.738 2.298 ( -1.416 0.084 0.000) 1.419 2.368 ( -7.735 0.021 0.000) 7.735 2.468 ( -4.228 7.753 0.000) 8.831 2.589 ( 1.010 11.518 0.000) 11.562 2.607 ( 2.036 11.747 0.000) 11.922 2.647 ( 0.652 5.880 0.000) 5.916 2.806 ( -6.600 7.022 0.000) 9.637 3.060 ( 15.109 8.568 0.000) 17.369 3.189 ( 2.687 11.473 0.000) 11.783 3.354 ( 5.041 9.215 0.000) 10.504 3.590 ( 1.226 4.927 0.000) 5.078 3.633 ( -0.086 0.600 0.000) 0.606 3.768 ( 6.860 5.703 0.000) 8.921 3.828 ( -0.204 8.349 0.000) 8.352 3.885 ( 5.260 -3.635 0.000) 6.394 3.984 ( -2.619 11.507 0.000) 11.801 3.988 ( -3.237 3.355 0.000) 4.662 4.081 ( -3.085 0.640 0.000) 3.151 4.093 ( -2.086 0.592 0.000) 2.169 4.267 ( -6.889 6.616 0.000) 9.551 4.290 ( -0.719 -1.189 0.000) 1.390 4.415 ( 3.804 5.749 0.000) 6.894 4.449 ( -6.808 8.442 0.000) 10.845 4.469 ( -4.169 6.143 0.000) 7.424 4.538 ( 2.655 1.461 0.000) 3.030 4.667 ( -4.286 0.548 0.000) 4.321 4.705 ( -5.046 4.425 0.000) 6.711 4.817 ( -0.997 3.140 0.000) 3.295 4.835 ( 3.462 6.226 0.000) 7.124 4.913 ( -2.546 5.001 0.000) 5.612 4.989 ( -3.536 4.398 0.000) 5.643 5.123 ( 6.846 4.968 0.000) 8.458 5.341 ( 2.422 2.872 0.000) 3.757 5.384 ( 11.866 -1.446 0.000) 11.953 5.407 ( -4.777 1.769 0.000) 5.094 5.478 ( -7.102 2.150 0.000) 7.420 5.608 ( 6.459 10.779 0.000) 12.566 5.664 ( 5.059 5.764 0.000) 7.669 5.893 ( -7.584 -2.244 0.000) 7.909 5.949 ( -1.351 0.546 0.000) 1.457 5.960 ( -0.017 -0.245 0.000) 0.246 6.045 ( 0.190 4.922 0.000) 4.926 6.110 ( -3.880 -0.360 0.000) 3.897 6.164 ( 0.604 -3.981 0.000) 4.026 6.181 ( 3.185 0.089 0.000) 3.186 6.198 ( 1.797 -3.714 0.000) 4.126 6.261 ( -0.616 4.632 0.000) 4.673 6.673 ( -0.610 -1.095 0.000) 1.254 6.710 ( -1.481 7.120 0.000) 7.273 6.747 ( 1.597 4.591 0.000) 4.861 6.793 ( -0.166 -3.203 0.000) 3.208 6.890 ( 1.817 -4.907 0.000) 5.233 6.958 ( -1.006 -1.506 0.000) 1.811 6.965 ( 4.907 -6.452 0.000) 8.106 7.107 ( -1.640 -6.400 0.000) 6.607 7.481 ( -1.079 7.464 0.000) 7.542 7.516 ( -0.982 7.632 0.000) 7.695 7.572 ( 1.125 8.616 0.000) 8.689 7.591 ( -0.009 1.717 0.000) 1.717 7.675 ( 1.853 2.961 0.000) 3.493 7.724 ( -0.999 0.722 0.000) 1.233 7.771 ( 5.704 2.188 0.000) 6.110 7.834 ( 1.033 -0.222 0.000) 1.057 7.865 ( 1.856 -2.262 0.000) 2.926 8.002 ( -2.142 0.629 0.000) 2.232 8.090 ( -0.024 -5.689 0.000) 5.689 8.090 ( 0.251 -4.751 0.000) 4.758 8.618 ( 1.425 1.599 0.000) 2.142 8.716 ( -0.676 0.042 0.000) 0.677 8.740 ( -2.438 -2.955 0.000) 3.831 8.808 ( -5.866 -3.388 0.000) 6.774 8.837 ( 1.098 -2.108 0.000) 2.377 8.910 ( -1.768 -3.515 0.000) 3.935 9.006 ( 1.556 -6.640 0.000) 6.820 9.016 ( 0.200 -4.727 0.000) 4.731 9.203 ( 1.133 4.601 0.000) 4.739 9.284 ( -2.046 6.146 0.000) 6.477 9.371 ( 5.078 -0.124 0.000) 5.080 9.610 ( -3.934 -4.009 0.000) 5.617 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( -0.606 4.669 0.000) 4.708 2.051 ( 0.606 4.669 0.000) 4.708 2.140 ( -1.511 11.035 0.000) 11.138 2.140 ( 1.511 11.035 0.000) 11.138 2.272 ( -0.606 0.446 0.000) 0.753 2.272 ( 0.606 0.446 0.000) 0.753 2.355 ( -5.431 4.101 0.000) 6.805 2.355 ( 5.431 4.101 0.000) 6.805 2.622 ( -0.921 13.769 0.000) 13.800 2.622 ( 0.921 13.769 0.000) 13.800 2.689 ( -3.844 6.279 0.000) 7.362 2.689 ( 3.844 6.279 0.000) 7.362 3.229 ( -0.402 10.099 0.000) 10.107 3.229 ( 0.402 10.099 0.000) 10.107 3.538 ( -9.267 6.989 0.000) 11.607 3.538 ( 9.267 6.989 0.000) 11.607 3.671 ( -5.518 3.570 0.000) 6.573 3.671 ( 5.518 3.570 0.000) 6.573 3.913 ( -1.236 10.400 0.000) 10.473 3.913 ( 1.236 10.400 0.000) 10.473 3.983 ( -4.320 1.585 0.000) 4.601 3.983 ( 4.320 1.585 0.000) 4.601 4.042 ( -3.697 0.777 0.000) 3.778 4.042 ( 3.697 0.777 0.000) 3.778 4.243 ( -3.166 -0.019 0.000) 3.166 4.243 ( 3.166 -0.019 0.000) 3.166 4.370 ( -2.118 0.440 0.000) 2.163 4.370 ( 2.118 0.440 0.000) 2.163 4.537 ( -6.333 7.150 0.000) 9.551 4.537 ( 6.333 7.150 0.000) 9.551 4.621 ( -4.699 0.534 0.000) 4.729 4.621 ( 4.699 0.534 0.000) 4.729 4.834 ( -3.099 8.904 0.000) 9.428 4.834 ( 3.099 8.904 0.000) 9.428 4.917 ( -1.990 3.487 0.000) 4.015 4.917 ( 1.990 3.487 0.000) 4.015 5.273 ( -7.116 4.665 0.000) 8.508 5.273 ( 7.116 4.665 0.000) 8.508 5.377 ( -2.530 2.744 0.000) 3.733 5.377 ( 2.530 2.744 0.000) 3.733 5.658 ( -11.287 3.682 0.000) 11.873 5.658 ( 11.287 3.682 0.000) 11.873 5.725 ( -3.729 1.038 0.000) 3.871 5.725 ( 3.729 1.038 0.000) 3.871 5.952 ( -1.181 3.119 0.000) 3.336 5.952 ( 1.181 3.119 0.000) 3.336 6.039 ( -1.465 4.014 0.000) 4.273 6.039 ( 1.465 4.014 0.000) 4.273 6.189 ( -1.359 -1.592 0.000) 2.093 6.189 ( 1.359 -1.592 0.000) 2.093 6.247 ( -1.656 -2.760 0.000) 3.219 6.247 ( 1.656 -2.760 0.000) 3.219 6.676 ( -1.183 2.188 0.000) 2.487 6.676 ( 1.183 2.188 0.000) 2.487 6.785 ( -1.302 -0.818 0.000) 1.537 6.785 ( 1.302 -0.818 0.000) 1.537 6.930 ( -1.714 -1.386 0.000) 2.204 6.930 ( 1.714 -1.386 0.000) 2.204 7.054 ( -3.430 -6.283 0.000) 7.159 7.054 ( 3.430 -6.283 0.000) 7.159 7.491 ( -1.354 7.897 0.000) 8.012 7.491 ( 1.354 7.897 0.000) 8.012 7.586 ( -0.401 4.546 0.000) 4.564 7.586 ( 0.401 4.546 0.000) 4.564 7.705 ( -0.964 1.855 0.000) 2.091 7.705 ( 0.964 1.855 0.000) 2.091 7.840 ( -0.971 0.225 0.000) 0.997 7.840 ( 0.971 0.225 0.000) 0.997 7.937 ( -3.997 -0.820 0.000) 4.080 7.937 ( 3.997 -0.820 0.000) 4.080 8.092 ( -0.117 -5.296 0.000) 5.298 8.092 ( 0.117 -5.296 0.000) 5.298 8.672 ( -3.621 -1.462 0.000) 3.905 8.672 ( 3.621 -1.462 0.000) 3.905 8.722 ( -1.808 -0.297 0.000) 1.832 8.722 ( 1.808 -0.297 0.000) 1.832 8.869 ( -1.859 -2.177 0.000) 2.863 8.869 ( 1.859 -2.177 0.000) 2.863 9.018 ( -0.017 -5.606 0.000) 5.606 9.018 ( 0.017 -5.606 0.000) 5.606 9.237 ( -2.106 5.265 0.000) 5.671 9.237 ( 2.106 5.265 0.000) 5.671 9.499 ( -6.290 -2.445 0.000) 6.748 9.499 ( 6.290 -2.445 0.000) 6.748 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 0.000 3.670 0.000) 3.670 2.176 ( 0.000 5.750 0.000) 5.750 2.237 ( 0.000 -5.566 0.000) 5.566 2.260 ( 0.000 4.931 0.000) 4.931 2.286 ( 0.000 0.996 0.000) 0.996 2.495 ( 0.000 -4.377 0.000) 4.377 2.621 ( 0.000 9.821 0.000) 9.821 2.645 ( 0.000 1.829 0.000) 1.829 2.664 ( 0.000 0.393 0.000) 0.393 2.669 ( 0.000 6.488 0.000) 6.488 2.785 ( 0.000 7.798 0.000) 7.798 2.953 ( 0.000 -0.350 0.000) 0.350 3.111 ( 0.000 14.071 0.000) 14.071 3.425 ( 0.000 12.798 0.000) 12.798 3.436 ( 0.000 2.652 0.000) 2.652 3.659 ( 0.000 0.922 0.000) 0.922 3.668 ( 0.000 6.264 0.000) 6.264 3.706 ( 0.000 -4.741 0.000) 4.741 3.748 ( 0.000 1.811 0.000) 1.811 3.837 ( 0.000 -5.759 0.000) 5.759 4.110 ( 0.000 -0.064 0.000) 0.064 4.128 ( 0.000 1.490 0.000) 1.490 4.138 ( 0.000 7.224 0.000) 7.224 4.155 ( 0.000 0.896 0.000) 0.896 4.421 ( 0.000 4.718 0.000) 4.718 4.430 ( 0.000 5.759 0.000) 5.759 4.605 ( 0.000 6.665 0.000) 6.665 4.611 ( 0.000 1.978 0.000) 1.978 4.625 ( 0.000 6.920 0.000) 6.920 4.667 ( 0.000 2.959 0.000) 2.959 4.782 ( 0.000 12.325 0.000) 12.325 4.787 ( 0.000 -6.202 0.000) 6.202 4.866 ( 0.000 6.383 0.000) 6.383 4.904 ( 0.000 2.465 0.000) 2.465 4.980 ( 0.000 3.718 0.000) 3.718 5.032 ( 0.000 -5.008 0.000) 5.008 5.099 ( 0.000 -0.774 0.000) 0.774 5.102 ( 0.000 -5.411 0.000) 5.411 5.316 ( 0.000 -0.710 0.000) 0.710 5.432 ( 0.000 -8.838 0.000) 8.838 5.438 ( 0.000 -5.906 0.000) 5.906 5.561 ( 0.000 -12.008 0.000) 12.008 5.595 ( 0.000 -2.403 0.000) 2.403 5.799 ( 0.000 -9.748 0.000) 9.748 6.042 ( 0.000 4.709 0.000) 4.709 6.045 ( 0.000 5.382 0.000) 5.382 6.051 ( 0.000 3.598 0.000) 3.598 6.146 ( 0.000 3.138 0.000) 3.138 6.222 ( 0.000 11.122 0.000) 11.122 6.257 ( 0.000 5.213 0.000) 5.213 6.340 ( 0.000 10.560 0.000) 10.560 6.371 ( 0.000 1.913 0.000) 1.913 6.647 ( 0.000 -9.525 0.000) 9.525 6.652 ( 0.000 -3.964 0.000) 3.964 6.817 ( 0.000 1.628 0.000) 1.628 6.836 ( 0.000 5.110 0.000) 5.110 6.851 ( 0.000 2.868 0.000) 2.868 6.947 ( 0.000 5.060 0.000) 5.060 7.003 ( 0.000 5.013 0.000) 5.013 7.041 ( 0.000 0.095 0.000) 0.095 7.590 ( 0.000 2.185 0.000) 2.185 7.666 ( 0.000 -1.692 0.000) 1.692 7.673 ( 0.000 5.510 0.000) 5.510 7.678 ( 0.000 4.239 0.000) 4.239 7.704 ( 0.000 2.565 0.000) 2.565 7.707 ( 0.000 5.787 0.000) 5.787 7.749 ( 0.000 0.611 0.000) 0.611 7.805 ( 0.000 -1.448 0.000) 1.448 7.825 ( 0.000 -0.478 0.000) 0.478 7.970 ( 0.000 -6.156 0.000) 6.156 7.981 ( 0.000 -5.134 0.000) 5.134 8.017 ( 0.000 -2.520 0.000) 2.520 8.654 ( 0.000 1.836 0.000) 1.836 8.705 ( 0.000 -1.359 0.000) 1.359 8.713 ( 0.000 -2.102 0.000) 2.102 8.743 ( 0.000 -4.145 0.000) 4.145 8.849 ( 0.000 -1.825 0.000) 1.825 8.854 ( 0.000 -2.718 0.000) 2.718 8.874 ( 0.000 -0.971 0.000) 0.971 8.939 ( 0.000 -3.181 0.000) 3.181 9.272 ( 0.000 3.010 0.000) 3.010 9.324 ( 0.000 -0.067 0.000) 0.067 9.415 ( 0.000 4.225 0.000) 4.225 9.564 ( 0.000 -4.030 0.000) 4.030 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 1.103 2.758 0.000) 2.970 2.165 ( -2.110 4.189 0.000) 4.690 2.219 ( -1.540 -5.401 0.000) 5.616 2.233 ( -3.382 -1.180 0.000) 3.582 2.318 ( 4.056 4.954 0.000) 6.403 2.369 ( -2.979 0.489 0.000) 3.019 2.513 ( -7.126 10.263 0.000) 12.495 2.633 ( -5.077 5.486 0.000) 7.475 2.691 ( 5.139 4.217 0.000) 6.648 2.798 ( 3.967 3.180 0.000) 5.084 2.808 ( 1.563 7.435 0.000) 7.597 2.898 ( -4.183 2.230 0.000) 4.740 3.255 ( 12.804 10.333 0.000) 16.453 3.434 ( 0.835 12.219 0.000) 12.248 3.519 ( 6.237 5.710 0.000) 8.456 3.624 ( -0.573 -1.000 0.000) 1.153 3.685 ( 0.252 4.317 0.000) 4.324 3.791 ( 6.388 -4.784 0.000) 7.981 3.822 ( 2.293 -2.458 0.000) 3.362 3.854 ( 4.057 -1.606 0.000) 4.363 4.076 ( -2.755 -0.285 0.000) 2.769 4.080 ( -1.925 3.684 0.000) 4.156 4.132 ( -1.491 0.855 0.000) 1.719 4.166 ( 0.781 6.200 0.000) 6.249 4.310 ( -5.071 3.953 0.000) 6.430 4.391 ( -14.867 5.027 0.000) 15.694 4.453 ( -3.761 0.785 0.000) 3.842 4.542 ( -11.795 0.221 0.000) 11.797 4.622 ( 1.951 7.850 0.000) 8.089 4.647 ( 0.386 -0.308 0.000) 0.494 4.703 ( -2.559 13.350 0.000) 13.593 4.739 ( -2.294 1.171 0.000) 2.575 4.919 ( 2.000 5.500 0.000) 5.852 4.936 ( 2.859 3.185 0.000) 4.280 4.971 ( -0.220 1.924 0.000) 1.937 5.065 ( 1.153 1.801 0.000) 2.138 5.095 ( 4.988 -3.668 0.000) 6.192 5.298 ( 12.245 -6.035 0.000) 13.652 5.357 ( -5.367 -5.777 0.000) 7.886 5.361 ( 1.845 -1.689 0.000) 2.501 5.415 ( -2.379 -5.639 0.000) 6.120 5.569 ( 0.235 -11.335 0.000) 11.338 5.579 ( -1.416 -8.212 0.000) 8.333 5.744 ( -5.673 -9.848 0.000) 11.365 6.030 ( 0.199 5.451 0.000) 5.454 6.035 ( -0.426 5.170 0.000) 5.187 6.132 ( -0.522 0.012 0.000) 0.522 6.139 ( 2.902 0.064 0.000) 2.903 6.253 ( 4.156 12.740 0.000) 13.401 6.275 ( 1.761 8.088 0.000) 8.278 6.339 ( -0.148 13.392 0.000) 13.392 6.386 ( 0.373 4.220 0.000) 4.236 6.635 ( 1.347 -4.016 0.000) 4.236 6.704 ( 3.377 -5.043 0.000) 6.069 6.810 ( -2.647 4.616 0.000) 5.322 6.868 ( 3.962 -0.916 0.000) 4.066 6.893 ( 3.557 3.053 0.000) 4.688 6.907 ( -4.386 8.632 0.000) 9.682 6.991 ( -1.291 -0.759 0.000) 1.498 7.011 ( -1.745 0.727 0.000) 1.890 7.589 ( 0.449 3.249 0.000) 3.280 7.634 ( 0.282 2.024 0.000) 2.044 7.648 ( -1.635 5.348 0.000) 5.592 7.703 ( -1.141 3.787 0.000) 3.955 7.718 ( 1.586 1.770 0.000) 2.377 7.756 ( 0.385 2.098 0.000) 2.133 7.793 ( 5.926 -0.066 0.000) 5.926 7.802 ( -0.157 -2.194 0.000) 2.199 7.820 ( -0.495 -1.487 0.000) 1.568 7.972 ( -1.235 -4.133 0.000) 4.314 7.976 ( 0.477 -5.745 0.000) 5.765 7.995 ( -1.546 -3.636 0.000) 3.951 8.648 ( -0.268 1.302 0.000) 1.330 8.691 ( -1.729 -1.652 0.000) 2.391 8.701 ( -0.385 -1.258 0.000) 1.315 8.724 ( -1.727 -3.474 0.000) 3.880 8.825 ( 0.204 0.010 0.000) 0.204 8.865 ( -0.820 -0.636 0.000) 1.038 8.898 ( 1.710 -4.020 0.000) 4.368 8.935 ( -0.350 -3.350 0.000) 3.368 9.287 ( 1.504 3.361 0.000) 3.683 9.362 ( 3.375 -0.794 0.000) 3.467 9.389 ( -2.288 4.234 0.000) 4.813 9.532 ( -2.964 -3.624 0.000) 4.681 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( -4.067 1.186 0.000) 4.237 2.083 ( 4.067 1.186 0.000) 4.237 2.193 ( -0.173 -3.755 0.000) 3.759 2.193 ( 0.173 -3.755 0.000) 3.759 2.378 ( -4.983 8.712 0.000) 10.037 2.378 ( 4.983 8.712 0.000) 10.037 2.485 ( -8.044 4.654 0.000) 9.293 2.485 ( 8.044 4.654 0.000) 9.293 2.799 ( -4.671 4.836 0.000) 6.723 2.799 ( 4.671 4.836 0.000) 6.723 2.830 ( -0.150 6.168 0.000) 6.170 2.830 ( 0.150 6.168 0.000) 6.170 3.444 ( -1.473 10.605 0.000) 10.707 3.444 ( 1.473 10.605 0.000) 10.707 3.648 ( -4.699 3.715 0.000) 5.990 3.648 ( 4.699 3.715 0.000) 5.990 3.722 ( -10.271 1.932 0.000) 10.451 3.722 ( 10.271 1.932 0.000) 10.451 3.913 ( -1.292 -4.808 0.000) 4.979 3.913 ( 1.292 -4.808 0.000) 4.979 4.043 ( -1.611 2.291 0.000) 2.800 4.043 ( 1.611 2.291 0.000) 2.800 4.141 ( -3.200 2.134 0.000) 3.846 4.141 ( 3.200 2.134 0.000) 3.846 4.253 ( -1.032 1.865 0.000) 2.132 4.253 ( 1.032 1.865 0.000) 2.132 4.344 ( -0.576 -1.144 0.000) 1.280 4.344 ( 0.576 -1.144 0.000) 1.280 4.651 ( -0.271 4.828 0.000) 4.836 4.651 ( 0.271 4.828 0.000) 4.836 4.700 ( -1.626 8.456 0.000) 8.610 4.700 ( 1.626 8.456 0.000) 8.610 4.968 ( -0.299 1.692 0.000) 1.718 4.968 ( 0.299 1.692 0.000) 1.718 5.014 ( -5.384 7.362 0.000) 9.121 5.014 ( 5.384 7.362 0.000) 9.121 5.232 ( -6.638 -5.074 0.000) 8.355 5.232 ( 6.638 -5.074 0.000) 8.355 5.377 ( -0.715 -2.957 0.000) 3.042 5.377 ( 0.715 -2.957 0.000) 3.042 5.553 ( -7.427 -10.442 0.000) 12.814 5.553 ( 7.427 -10.442 0.000) 12.814 5.570 ( -3.779 -10.660 0.000) 11.310 5.570 ( 3.779 -10.660 0.000) 11.310 6.032 ( -0.014 4.688 0.000) 4.688 6.032 ( 0.014 4.688 0.000) 4.688 6.140 ( -1.068 -1.297 0.000) 1.680 6.140 ( 1.068 -1.297 0.000) 1.680 6.319 ( -1.864 12.703 0.000) 12.839 6.319 ( 1.864 12.703 0.000) 12.839 6.356 ( -3.549 8.810 0.000) 9.498 6.356 ( 3.549 8.810 0.000) 9.498 6.718 ( -5.651 2.325 0.000) 6.111 6.718 ( 5.651 2.325 0.000) 6.111 6.794 ( -5.156 1.957 0.000) 5.515 6.794 ( 5.156 1.957 0.000) 5.515 6.947 ( -3.056 -3.201 0.000) 4.426 6.947 ( 3.056 -3.201 0.000) 4.426 6.967 ( -2.869 3.085 0.000) 4.213 6.967 ( 2.869 3.085 0.000) 4.213 7.614 ( -1.597 4.317 0.000) 4.603 7.614 ( 1.597 4.317 0.000) 4.603 7.664 ( -2.095 2.874 0.000) 3.556 7.664 ( 2.095 2.874 0.000) 3.556 7.748 ( -1.100 1.760 0.000) 2.075 7.748 ( 1.100 1.760 0.000) 2.075 7.806 ( -0.561 -2.386 0.000) 2.451 7.806 ( 0.561 -2.386 0.000) 2.451 7.907 ( -4.537 -2.022 0.000) 4.967 7.907 ( 4.537 -2.022 0.000) 4.967 7.983 ( -0.140 -5.348 0.000) 5.350 7.983 ( 0.140 -5.348 0.000) 5.350 8.656 ( -1.178 -0.159 0.000) 1.189 8.656 ( 1.178 -0.159 0.000) 1.189 8.698 ( -0.426 -1.706 0.000) 1.758 8.698 ( 0.426 -1.706 0.000) 1.758 8.843 ( -1.157 -0.114 0.000) 1.163 8.843 ( 1.157 -0.114 0.000) 1.163 8.923 ( -0.802 -3.796 0.000) 3.880 8.923 ( 0.802 -3.796 0.000) 3.880 9.333 ( -2.681 3.979 0.000) 4.798 9.333 ( 2.681 3.979 0.000) 4.798 9.450 ( -4.508 -2.402 0.000) 5.108 9.450 ( 4.508 -2.402 0.000) 5.108 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( 0.000 -5.687 0.000) 5.687 2.119 ( 0.000 5.687 0.000) 5.687 2.255 ( 0.000 -2.259 0.000) 2.259 2.255 ( 0.000 2.259 0.000) 2.259 2.390 ( 0.000 -5.769 0.000) 5.769 2.390 ( 0.000 5.769 0.000) 5.769 2.665 ( 0.000 -0.310 0.000) 0.310 2.665 ( 0.000 0.310 0.000) 0.310 2.734 ( 0.000 -0.847 0.000) 0.847 2.734 ( 0.000 0.847 0.000) 0.847 2.900 ( 0.000 -4.344 0.000) 4.344 2.900 ( 0.000 4.344 0.000) 4.344 3.352 ( 0.000 -9.412 0.000) 9.412 3.352 ( 0.000 9.412 0.000) 9.412 3.652 ( 0.000 -9.455 0.000) 9.455 3.652 ( 0.000 9.455 0.000) 9.455 3.671 ( 0.000 -0.155 0.000) 0.155 3.671 ( 0.000 0.155 0.000) 0.155 3.768 ( 0.000 -2.792 0.000) 2.792 3.768 ( 0.000 2.792 0.000) 2.792 4.128 ( 0.000 -1.865 0.000) 1.865 4.128 ( 0.000 1.865 0.000) 1.865 4.179 ( 0.000 -2.492 0.000) 2.492 4.179 ( 0.000 2.492 0.000) 2.492 4.485 ( 0.000 -0.919 0.000) 0.919 4.485 ( 0.000 0.919 0.000) 0.919 4.661 ( 0.000 -5.194 0.000) 5.194 4.661 ( 0.000 5.194 0.000) 5.194 4.711 ( 0.000 -0.960 0.000) 0.960 4.711 ( 0.000 0.960 0.000) 0.960 4.819 ( 0.000 -13.329 0.000) 13.329 4.819 ( 0.000 13.329 0.000) 13.329 4.962 ( 0.000 -0.881 0.000) 0.881 4.962 ( 0.000 0.881 0.000) 0.881 4.984 ( 0.000 -5.018 0.000) 5.018 4.984 ( 0.000 5.018 0.000) 5.018 5.070 ( 0.000 -3.339 0.000) 3.339 5.070 ( 0.000 3.339 0.000) 3.339 5.326 ( 0.000 -2.271 0.000) 2.271 5.326 ( 0.000 2.271 0.000) 2.271 5.338 ( 0.000 -6.702 0.000) 6.702 5.338 ( 0.000 6.702 0.000) 6.702 5.620 ( 0.000 -6.574 0.000) 6.574 5.620 ( 0.000 6.574 0.000) 6.574 6.095 ( 0.000 -0.033 0.000) 0.033 6.095 ( 0.000 0.033 0.000) 0.033 6.144 ( 0.000 -3.384 0.000) 3.384 6.144 ( 0.000 3.384 0.000) 3.384 6.353 ( 0.000 -3.393 0.000) 3.393 6.353 ( 0.000 3.393 0.000) 3.393 6.446 ( 0.000 -9.818 0.000) 9.818 6.446 ( 0.000 9.818 0.000) 9.818 6.535 ( 0.000 -7.029 0.000) 7.029 6.535 ( 0.000 7.029 0.000) 7.029 6.881 ( 0.000 -2.129 0.000) 2.129 6.881 ( 0.000 2.129 0.000) 2.129 6.923 ( 0.000 -3.438 0.000) 3.438 6.923 ( 0.000 3.438 0.000) 3.438 7.081 ( 0.000 -0.804 0.000) 0.804 7.081 ( 0.000 0.804 0.000) 0.804 7.628 ( 0.000 -1.865 0.000) 1.865 7.628 ( 0.000 1.865 0.000) 1.865 7.735 ( 0.000 -0.218 0.000) 0.218 7.735 ( 0.000 0.218 0.000) 0.218 7.753 ( 0.000 -0.486 0.000) 0.486 7.753 ( 0.000 0.486 0.000) 0.486 7.770 ( 0.000 -2.882 0.000) 2.882 7.770 ( 0.000 2.882 0.000) 2.882 7.854 ( 0.000 -4.316 0.000) 4.316 7.854 ( 0.000 4.316 0.000) 4.316 7.947 ( 0.000 -2.699 0.000) 2.699 7.947 ( 0.000 2.699 0.000) 2.699 8.681 ( 0.000 -1.076 0.000) 1.076 8.681 ( 0.000 1.076 0.000) 1.076 8.694 ( 0.000 -0.547 0.000) 0.547 8.694 ( 0.000 0.547 0.000) 0.547 8.828 ( 0.000 -0.054 0.000) 0.054 8.828 ( 0.000 0.054 0.000) 0.054 8.886 ( 0.000 -1.842 0.000) 1.842 8.886 ( 0.000 1.842 0.000) 1.842 9.313 ( 0.000 -1.167 0.000) 1.167 9.313 ( 0.000 1.167 0.000) 1.167 9.490 ( 0.000 -3.458 0.000) 3.458 9.490 ( 0.000 3.458 0.000) 3.458 ======================= Grid point 32 (20/63) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( -0.476 -4.966 0.000) 4.989 2.110 ( -0.476 4.966 0.000) 4.989 2.210 ( -5.134 -1.150 0.000) 5.261 2.210 ( -5.134 1.150 0.000) 5.261 2.375 ( 3.269 -0.771 0.000) 3.359 2.375 ( 3.269 0.771 0.000) 3.359 2.654 ( -6.525 -3.334 0.000) 7.327 2.654 ( -6.525 3.334 0.000) 7.327 2.780 ( 6.509 -3.757 0.000) 7.515 2.780 ( 6.509 3.757 0.000) 7.515 2.901 ( -0.440 -1.977 0.000) 2.026 2.901 ( -0.440 1.977 0.000) 2.026 3.455 ( 9.277 -8.702 0.000) 12.720 3.455 ( 9.277 8.702 0.000) 12.720 3.655 ( -0.028 -8.774 0.000) 8.774 3.655 ( -0.028 8.774 0.000) 8.774 3.696 ( 2.657 -5.192 0.000) 5.833 3.696 ( 2.657 5.192 0.000) 5.833 3.803 ( 2.507 -3.400 0.000) 4.224 3.803 ( 2.507 3.400 0.000) 4.224 4.093 ( -2.568 -2.316 0.000) 3.458 4.093 ( -2.568 2.316 0.000) 3.458 4.177 ( -0.093 -4.474 0.000) 4.475 4.177 ( -0.093 4.474 0.000) 4.475 4.412 ( -5.560 -4.549 0.000) 7.184 4.412 ( -5.560 4.549 0.000) 7.184 4.488 ( -16.383 -4.540 0.000) 17.001 4.488 ( -16.383 4.540 0.000) 17.001 4.707 ( 3.714 -4.748 0.000) 6.028 4.707 ( 3.714 4.748 0.000) 6.028 4.819 ( -0.225 -7.514 0.000) 7.518 4.819 ( -0.225 7.514 0.000) 7.518 4.985 ( 0.156 -3.378 0.000) 3.382 4.985 ( 0.156 3.378 0.000) 3.382 5.009 ( 2.306 -7.057 0.000) 7.424 5.009 ( 2.306 7.057 0.000) 7.424 5.147 ( 6.980 -8.114 0.000) 10.703 5.147 ( 6.980 8.114 0.000) 10.703 5.298 ( -1.633 -3.437 0.000) 3.805 5.298 ( -1.633 3.437 0.000) 3.805 5.372 ( 1.492 -5.279 0.000) 5.486 5.372 ( 1.492 5.279 0.000) 5.486 5.559 ( -5.638 -6.656 0.000) 8.723 5.559 ( -5.638 6.656 0.000) 8.723 6.111 ( -1.655 -2.182 0.000) 2.739 6.111 ( -1.655 2.182 0.000) 2.739 6.115 ( 0.562 -2.586 0.000) 2.647 6.115 ( 0.562 2.586 0.000) 2.647 6.397 ( 3.053 -2.993 0.000) 4.275 6.397 ( 3.053 2.993 0.000) 4.275 6.470 ( 0.479 -7.406 0.000) 7.422 6.470 ( 0.479 7.406 0.000) 7.422 6.591 ( 6.974 -6.131 0.000) 9.286 6.591 ( 6.974 6.131 0.000) 9.286 6.908 ( -2.308 -4.694 0.000) 5.230 6.908 ( -2.308 4.694 0.000) 5.230 6.912 ( 2.638 -2.810 0.000) 3.855 6.912 ( 2.638 2.810 0.000) 3.855 7.037 ( -3.520 -2.475 0.000) 4.303 7.037 ( -3.520 2.475 0.000) 4.303 7.635 ( 1.098 -1.618 0.000) 1.955 7.635 ( 1.098 1.618 0.000) 1.955 7.724 ( -2.075 -1.540 0.000) 2.584 7.724 ( -2.075 1.540 0.000) 2.584 7.758 ( 1.331 -2.060 0.000) 2.452 7.758 ( 1.331 2.060 0.000) 2.452 7.778 ( 0.159 -0.741 0.000) 0.758 7.778 ( 0.159 0.741 0.000) 0.758 7.863 ( 1.094 -4.789 0.000) 4.912 7.863 ( 1.094 4.789 0.000) 4.912 7.931 ( -1.351 -1.624 0.000) 2.112 7.931 ( -1.351 1.624 0.000) 2.112 8.674 ( -0.573 -1.291 0.000) 1.412 8.674 ( -0.573 1.291 0.000) 1.412 8.681 ( -1.010 -0.761 0.000) 1.265 8.681 ( -1.010 0.761 0.000) 1.265 8.841 ( 1.024 -1.721 0.000) 2.003 8.841 ( 1.024 1.721 0.000) 2.003 8.880 ( -0.538 -1.927 0.000) 2.000 8.880 ( -0.538 1.927 0.000) 2.000 9.338 ( 2.262 -1.718 0.000) 2.841 9.338 ( 2.262 1.718 0.000) 2.841 9.463 ( -2.418 -3.338 0.000) 4.122 9.463 ( -2.418 3.338 0.000) 4.122 ======================= Grid point 34 (21/63) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( -2.266 -2.858 0.000) 3.647 2.123 ( 2.266 -2.858 0.000) 3.647 2.123 ( -2.266 2.858 0.000) 3.647 2.123 ( 2.266 2.858 0.000) 3.647 2.500 ( -7.466 -2.999 0.000) 8.046 2.500 ( -7.466 2.999 0.000) 8.046 2.500 ( 7.466 -2.999 0.000) 8.046 2.500 ( 7.466 2.999 0.000) 8.046 2.872 ( -2.522 -1.534 0.000) 2.952 2.872 ( 2.522 -1.534 0.000) 2.952 2.872 ( -2.522 1.534 0.000) 2.952 2.872 ( 2.522 1.534 0.000) 2.952 3.625 ( -4.009 -6.139 0.000) 7.333 3.625 ( 4.009 -6.139 0.000) 7.333 3.625 ( -4.009 6.139 0.000) 7.333 3.625 ( 4.009 6.139 0.000) 7.333 3.801 ( -4.958 -5.592 0.000) 7.474 3.801 ( 4.958 -5.592 0.000) 7.474 3.801 ( -4.958 5.592 0.000) 7.474 3.801 ( 4.958 5.592 0.000) 7.474 4.096 ( -5.761 -3.582 0.000) 6.784 4.096 ( 5.761 -3.582 0.000) 6.784 4.096 ( -5.761 3.582 0.000) 6.784 4.096 ( 5.761 3.582 0.000) 6.784 4.309 ( -2.449 -3.427 0.000) 4.212 4.309 ( 2.449 -3.427 0.000) 4.212 4.309 ( -2.449 3.427 0.000) 4.212 4.309 ( 2.449 3.427 0.000) 4.212 4.790 ( -3.039 -4.215 0.000) 5.197 4.790 ( 3.039 -4.215 0.000) 5.197 4.790 ( -3.039 4.215 0.000) 5.197 4.790 ( 3.039 4.215 0.000) 5.197 5.004 ( -1.682 -4.872 0.000) 5.154 5.004 ( 1.682 -4.872 0.000) 5.154 5.004 ( -1.682 4.872 0.000) 5.154 5.004 ( 1.682 4.872 0.000) 5.154 5.277 ( -2.490 -7.592 0.000) 7.990 5.277 ( 2.490 -7.592 0.000) 7.990 5.277 ( -2.490 7.592 0.000) 7.990 5.277 ( 2.490 7.592 0.000) 7.990 5.419 ( -5.463 -1.947 0.000) 5.799 5.419 ( -5.463 1.947 0.000) 5.799 5.419 ( 5.463 -1.947 0.000) 5.799 5.419 ( 5.463 1.947 0.000) 5.799 6.105 ( -0.822 -2.428 0.000) 2.564 6.105 ( 0.822 -2.428 0.000) 2.564 6.105 ( -0.822 2.428 0.000) 2.564 6.105 ( 0.822 2.428 0.000) 2.564 6.451 ( -1.913 -1.160 0.000) 2.238 6.451 ( 1.913 -1.160 0.000) 2.238 6.451 ( -1.913 1.160 0.000) 2.238 6.451 ( 1.913 1.160 0.000) 2.238 6.784 ( -9.110 -3.650 0.000) 9.814 6.784 ( -9.110 3.650 0.000) 9.814 6.784 ( 9.110 -3.650 0.000) 9.814 6.784 ( 9.110 3.650 0.000) 9.814 6.972 ( -2.757 -3.831 0.000) 4.720 6.972 ( 2.757 -3.831 0.000) 4.720 6.972 ( -2.757 3.831 0.000) 4.720 6.972 ( 2.757 3.831 0.000) 4.720 7.675 ( -2.399 -1.746 0.000) 2.968 7.675 ( 2.399 -1.746 0.000) 2.968 7.675 ( -2.399 1.746 0.000) 2.968 7.675 ( 2.400 1.746 0.000) 2.968 7.774 ( -0.394 -1.181 0.000) 1.245 7.774 ( 0.394 -1.181 0.000) 1.245 7.774 ( -0.394 1.181 0.000) 1.245 7.774 ( 0.394 1.181 0.000) 1.245 7.897 ( -1.790 -2.205 0.000) 2.840 7.897 ( 1.790 -2.205 0.000) 2.840 7.897 ( -1.790 2.205 0.000) 2.840 7.897 ( 1.790 2.205 0.000) 2.840 8.667 ( -0.114 -1.168 0.000) 1.174 8.667 ( 0.114 -1.168 0.000) 1.174 8.667 ( -0.114 1.168 0.000) 1.174 8.667 ( 0.114 1.168 0.000) 1.174 8.864 ( -1.029 -2.049 0.000) 2.293 8.864 ( 1.029 -2.049 0.000) 2.293 8.864 ( -1.029 2.049 0.000) 2.293 8.864 ( 1.029 2.049 0.000) 2.293 9.399 ( -3.319 -2.726 0.000) 4.296 9.399 ( 3.319 -2.726 0.000) 4.296 9.399 ( -3.319 2.727 0.000) 4.296 9.399 ( 3.319 2.727 0.000) 4.296 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 0.000 0.000 30.013) 30.013 0.636 ( 0.000 0.000 33.094) 33.094 0.875 ( 0.000 0.000 45.163) 45.163 1.522 ( 0.000 0.000 -16.507) 16.507 1.725 ( 0.000 0.000 -21.710) 21.710 1.980 ( 0.000 0.000 -5.978) 5.978 1.995 ( 0.000 0.000 3.347) 3.347 2.031 ( 0.000 0.000 -8.646) 8.646 2.170 ( 0.000 0.000 -3.970) 3.970 2.296 ( 0.000 0.000 -21.676) 21.676 2.390 ( 0.000 0.000 3.579) 3.579 2.480 ( 0.000 0.000 -0.200) 0.200 2.666 ( 0.000 0.000 11.053) 11.053 2.681 ( 0.000 0.000 6.569) 6.569 2.970 ( 0.000 0.000 11.810) 11.810 2.971 ( 0.000 0.000 -6.925) 6.925 3.113 ( 0.000 0.000 -7.687) 7.687 3.280 ( 0.000 0.000 -0.847) 0.847 3.310 ( 0.000 0.000 -0.823) 0.823 3.365 ( 0.000 0.000 0.158) 0.158 3.400 ( 0.000 0.000 -2.961) 2.961 3.428 ( 0.000 0.000 -1.356) 1.356 3.575 ( 0.000 0.000 2.798) 2.798 3.800 ( 0.000 0.000 -6.941) 6.941 3.820 ( 0.000 0.000 0.756) 0.756 3.932 ( 0.000 0.000 9.693) 9.693 4.000 ( 0.000 0.000 -0.719) 0.719 4.056 ( 0.000 0.000 0.705) 0.705 4.083 ( 0.000 0.000 -0.127) 0.127 4.232 ( 0.000 0.000 3.369) 3.369 4.366 ( 0.000 0.000 13.249) 13.249 4.550 ( 0.000 0.000 -6.888) 6.888 4.550 ( 0.000 0.000 6.179) 6.179 4.681 ( 0.000 0.000 1.118) 1.118 4.743 ( 0.000 0.000 -3.577) 3.577 4.744 ( 0.000 0.000 -1.821) 1.821 4.873 ( 0.000 0.000 -1.180) 1.180 4.900 ( 0.000 0.000 2.394) 2.394 4.912 ( 0.000 0.000 -0.499) 0.499 4.926 ( 0.000 0.000 -1.726) 1.726 5.258 ( 0.000 0.000 -7.645) 7.645 5.389 ( 0.000 0.000 -14.092) 14.092 5.499 ( 0.000 0.000 9.962) 9.962 5.550 ( 0.000 0.000 16.373) 16.373 5.865 ( 0.000 0.000 -6.907) 6.907 6.204 ( 0.000 0.000 -12.951) 12.951 6.378 ( 0.000 0.000 0.746) 0.746 6.406 ( 0.000 0.000 0.708) 0.708 6.418 ( 0.000 0.000 3.967) 3.967 6.433 ( 0.000 0.000 -2.283) 2.283 6.437 ( 0.000 0.000 -0.569) 0.569 6.570 ( 0.000 0.000 -3.204) 3.204 6.659 ( 0.000 0.000 0.529) 0.529 6.678 ( 0.000 0.000 -0.259) 0.259 6.751 ( 0.000 0.000 6.975) 6.975 6.966 ( 0.000 0.000 -1.198) 1.198 6.989 ( 0.000 0.000 0.102) 0.102 7.008 ( 0.000 0.000 -0.816) 0.816 7.094 ( 0.000 0.000 -2.496) 2.496 7.154 ( 0.000 0.000 1.294) 1.294 7.195 ( 0.000 0.000 -2.309) 2.309 7.202 ( 0.000 0.000 -0.801) 0.801 7.264 ( 0.000 0.000 1.103) 1.103 7.289 ( 0.000 0.000 0.394) 0.394 7.432 ( 0.000 0.000 5.647) 5.647 7.433 ( 0.000 0.000 4.137) 4.137 7.858 ( 0.000 0.000 1.611) 1.611 7.969 ( 0.000 0.000 -2.424) 2.424 7.992 ( 0.000 0.000 7.514) 7.514 8.274 ( 0.000 0.000 0.294) 0.294 8.296 ( 0.000 0.000 -0.725) 0.725 8.316 ( 0.000 0.000 -6.324) 6.324 8.367 ( 0.000 0.000 0.858) 0.858 8.395 ( 0.000 0.000 -0.435) 0.435 8.535 ( 0.000 0.000 -0.672) 0.672 8.605 ( 0.000 0.000 2.235) 2.235 8.645 ( 0.000 0.000 -5.752) 5.752 8.703 ( 0.000 0.000 -2.186) 2.186 9.372 ( 0.000 0.000 5.955) 5.955 9.411 ( 0.000 0.000 4.118) 4.118 9.498 ( 0.000 0.000 3.103) 3.103 9.578 ( 0.000 0.000 -2.287) 2.287 9.630 ( 0.000 0.000 -2.675) 2.675 9.713 ( 0.000 0.000 -4.476) 4.476 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 18.445 0.000 14.661) 23.562 0.903 ( 21.124 0.000 22.001) 30.500 1.287 ( 18.451 0.000 20.972) 27.934 1.541 ( 9.237 0.000 -9.283) 13.096 1.755 ( -5.248 0.000 -7.239) 8.941 1.807 ( -16.196 0.000 -9.381) 18.717 1.852 ( -10.333 0.000 -7.868) 12.988 1.852 ( -4.153 0.000 -5.992) 7.291 2.125 ( -4.933 0.000 -7.228) 8.751 2.231 ( -5.117 0.000 -12.240) 13.267 2.448 ( 2.762 0.000 4.110) 4.952 2.496 ( -1.486 0.000 4.998) 5.214 2.695 ( 6.344 0.000 11.743) 13.347 2.786 ( 7.255 0.000 5.268) 8.966 2.998 ( 2.763 0.000 10.326) 10.689 3.059 ( -1.741 0.000 2.922) 3.401 3.144 ( 10.729 0.000 -7.756) 13.239 3.200 ( -5.583 0.000 2.133) 5.977 3.358 ( -3.092 0.000 -3.971) 5.033 3.388 ( 0.848 0.000 -1.504) 1.726 3.399 ( -0.097 0.000 -2.676) 2.677 3.412 ( 5.260 0.000 -5.295) 7.464 3.644 ( -10.635 0.000 5.216) 11.845 3.665 ( 7.628 0.000 2.428) 8.005 3.853 ( 4.475 0.000 -5.699) 7.246 3.918 ( 1.520 0.000 -7.548) 7.699 3.998 ( -5.354 0.000 0.939) 5.436 4.040 ( -1.313 0.000 8.908) 9.004 4.049 ( -3.149 0.000 -1.002) 3.305 4.236 ( -3.383 0.000 0.490) 3.418 4.315 ( 1.654 0.000 9.146) 9.294 4.476 ( -10.486 0.000 0.035) 10.486 4.580 ( 2.662 0.000 5.112) 5.764 4.642 ( -5.330 0.000 -0.547) 5.358 4.715 ( -2.560 0.000 -0.316) 2.579 4.736 ( 2.942 0.000 -4.090) 5.038 4.772 ( -11.072 0.000 -0.504) 11.083 4.880 ( 5.511 0.000 -6.529) 8.543 4.920 ( 0.591 0.000 -1.096) 1.246 4.928 ( 0.131 0.000 -1.728) 1.733 5.105 ( -9.073 0.000 -7.449) 11.739 5.287 ( -12.873 0.000 1.013) 12.913 5.471 ( 1.685 0.000 4.214) 4.539 5.579 ( 2.231 0.000 10.762) 10.991 6.023 ( 7.555 0.000 -3.542) 8.344 6.205 ( -1.381 0.000 -2.427) 2.792 6.376 ( 1.483 0.000 3.712) 3.997 6.430 ( 0.659 0.000 0.033) 0.660 6.435 ( 2.656 0.000 0.748) 2.759 6.453 ( 1.049 0.000 4.969) 5.079 6.467 ( 2.826 0.000 -0.627) 2.895 6.515 ( 3.437 0.000 1.069) 3.599 6.606 ( -4.180 0.000 0.721) 4.242 6.607 ( -4.437 0.000 7.145) 8.410 6.637 ( -3.701 0.000 -0.566) 3.744 6.945 ( -5.273 0.000 -5.234) 7.430 6.986 ( 3.328 0.000 0.591) 3.380 7.017 ( 2.524 0.000 0.414) 2.557 7.028 ( 4.261 0.000 0.696) 4.318 7.050 ( 2.972 0.000 -1.189) 3.201 7.139 ( -1.326 0.000 1.389) 1.920 7.184 ( -1.667 0.000 -0.712) 1.812 7.239 ( -8.941 0.000 7.590) 11.728 7.431 ( 6.899 0.000 3.047) 7.541 7.459 ( -1.094 0.000 -3.763) 3.919 7.604 ( 3.559 0.000 -2.742) 4.493 7.940 ( -1.870 0.000 -0.775) 2.024 7.969 ( 0.530 0.000 -0.908) 1.051 8.067 ( 5.982 0.000 1.744) 6.231 8.278 ( 0.362 0.000 0.218) 0.423 8.294 ( -0.198 0.000 -0.495) 0.533 8.319 ( -2.099 0.000 -0.244) 2.113 8.370 ( 0.300 0.000 0.588) 0.660 8.391 ( -0.434 0.000 -0.318) 0.538 8.494 ( -0.229 0.000 -6.070) 6.074 8.594 ( -1.193 0.000 -5.457) 5.586 8.738 ( 6.670 0.000 1.357) 6.807 8.844 ( 8.165 0.000 -7.807) 11.297 9.270 ( -5.396 0.000 1.658) 5.645 9.366 ( -7.887 0.000 1.766) 8.082 9.479 ( 1.732 0.000 7.403) 7.603 9.520 ( -2.303 0.000 4.548) 5.098 9.750 ( 6.476 0.000 -6.991) 9.530 9.819 ( 3.712 0.000 -7.058) 7.975 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -22.496 0.000 2.520) 22.637 1.170 ( 22.496 0.000 2.520) 22.637 1.381 ( -22.486 0.000 11.717) 25.356 1.381 ( 22.486 0.000 11.717) 25.356 1.644 ( -5.458 0.000 -14.801) 15.775 1.644 ( 5.458 0.000 -14.801) 15.775 1.977 ( -8.301 0.000 -13.329) 15.703 1.977 ( 8.301 0.000 -13.329) 15.703 2.004 ( -18.660 0.000 0.756) 18.675 2.004 ( 18.660 0.000 0.756) 18.675 2.463 ( -0.615 0.000 6.088) 6.119 2.463 ( 0.615 0.000 6.088) 6.119 2.843 ( -4.199 0.000 10.177) 11.009 2.843 ( 4.199 0.000 10.177) 11.009 3.083 ( -5.135 0.000 6.611) 8.371 3.083 ( 5.135 0.000 6.611) 8.371 3.111 ( -8.354 0.000 5.947) 10.255 3.111 ( 8.354 0.000 5.947) 10.255 3.397 ( -0.181 0.000 -2.361) 2.368 3.397 ( 0.181 0.000 -2.361) 2.368 3.397 ( -11.040 0.000 -1.471) 11.137 3.397 ( 11.040 0.000 -1.471) 11.137 3.783 ( -20.716 0.000 -5.805) 21.514 3.783 ( 20.716 0.000 -5.805) 21.514 3.846 ( -8.619 0.000 1.635) 8.773 3.846 ( 8.619 0.000 1.635) 8.773 3.959 ( -5.101 0.000 -3.215) 6.029 3.959 ( 5.101 0.000 -3.215) 6.029 4.048 ( -7.231 0.000 -7.279) 10.260 4.048 ( 7.231 0.000 -7.279) 10.260 4.415 ( -0.840 0.000 -2.319) 2.466 4.415 ( 0.840 0.000 -2.319) 2.466 4.547 ( -4.274 0.000 4.552) 6.245 4.547 ( 4.274 0.000 4.552) 6.245 4.648 ( -3.519 0.000 2.543) 4.342 4.648 ( 3.519 0.000 2.543) 4.342 4.905 ( -11.132 0.000 0.334) 11.137 4.905 ( 11.132 0.000 0.334) 11.137 4.929 ( -0.159 0.000 -1.636) 1.644 4.929 ( 0.159 0.000 -1.636) 1.644 5.031 ( -8.464 0.000 -1.005) 8.524 5.031 ( 8.464 0.000 -1.005) 8.524 5.566 ( -4.051 0.000 1.645) 4.372 5.566 ( 4.051 0.000 1.645) 4.372 6.121 ( -4.309 0.000 -1.615) 4.601 6.121 ( 4.309 0.000 -1.615) 4.601 6.401 ( -1.145 0.000 0.398) 1.212 6.401 ( 1.145 0.000 0.398) 1.212 6.511 ( -4.376 0.000 0.773) 4.444 6.511 ( 4.376 0.000 0.773) 4.444 6.524 ( -4.186 0.000 7.421) 8.520 6.524 ( 4.186 0.000 7.421) 8.520 6.546 ( -4.387 0.000 -0.669) 4.437 6.546 ( 4.387 0.000 -0.669) 4.437 6.762 ( -13.218 0.000 0.816) 13.243 6.762 ( 13.218 0.000 0.816) 13.243 7.059 ( -3.986 0.000 1.863) 4.400 7.059 ( 3.986 0.000 1.863) 4.400 7.072 ( -2.001 0.000 -0.037) 2.001 7.072 ( 2.001 0.000 -0.037) 2.001 7.138 ( -2.222 0.000 0.015) 2.222 7.138 ( 2.222 0.000 0.015) 2.222 7.281 ( -12.677 0.000 -2.065) 12.844 7.281 ( 12.677 0.000 -2.065) 12.844 7.584 ( -5.479 0.000 -2.819) 6.162 7.584 ( 5.479 0.000 -2.819) 6.162 7.935 ( -2.035 0.000 1.237) 2.381 7.935 ( 2.035 0.000 1.237) 2.381 8.211 ( -7.042 0.000 4.211) 8.205 8.211 ( 7.042 0.000 4.211) 8.205 8.287 ( -0.431 0.000 -0.056) 0.435 8.287 ( 0.431 0.000 -0.056) 0.435 8.379 ( -0.552 0.000 0.053) 0.555 8.379 ( 0.552 0.000 0.053) 0.555 8.539 ( -3.278 0.000 -8.953) 9.534 8.539 ( 3.278 0.000 -8.953) 9.534 8.895 ( -4.827 0.000 -0.813) 4.895 8.895 ( 4.827 0.000 -0.813) 4.895 9.221 ( -3.108 0.000 -1.433) 3.422 9.221 ( 3.108 0.000 -1.433) 3.422 9.503 ( -0.622 0.000 8.518) 8.541 9.503 ( 0.622 0.000 8.518) 8.541 9.835 ( -1.788 0.000 -6.483) 6.726 9.835 ( 1.788 0.000 -6.483) 6.726 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 20.681 14.567) 25.296 0.852 ( 0.000 22.458 18.729) 29.243 1.482 ( 0.000 35.518 20.969) 41.246 1.618 ( 0.000 13.692 -6.215) 15.036 1.691 ( 0.000 -1.867 -25.265) 25.333 1.972 ( 0.000 -2.403 -1.220) 2.695 1.997 ( 0.000 2.247 -5.087) 5.561 2.107 ( 0.000 9.083 3.931) 9.897 2.289 ( 0.000 9.983 -3.415) 10.551 2.383 ( 0.000 0.786 2.797) 2.905 2.402 ( 0.000 6.715 -5.837) 8.897 2.492 ( 0.000 0.399 -1.038) 1.112 2.589 ( 0.000 -2.074 8.337) 8.591 2.660 ( 0.000 -1.013 4.259) 4.378 2.902 ( 0.000 -0.652 8.581) 8.606 3.086 ( 0.000 0.556 -3.185) 3.233 3.139 ( 0.000 10.985 -6.322) 12.675 3.306 ( 0.000 0.833 -2.243) 2.393 3.369 ( 0.000 4.228 -8.042) 9.086 3.428 ( 0.000 6.209 -6.093) 8.699 3.558 ( 0.000 8.635 2.084) 8.883 3.572 ( 0.000 7.420 2.985) 7.998 3.618 ( 0.000 17.236 -1.009) 17.266 3.868 ( 0.000 5.776 -6.154) 8.440 3.907 ( 0.000 -0.174 13.378) 13.379 3.934 ( 0.000 7.829 -0.811) 7.871 4.002 ( 0.000 1.498 -2.457) 2.878 4.126 ( 0.000 6.889 2.048) 7.187 4.181 ( 0.000 6.442 2.406) 6.877 4.215 ( 0.000 -0.378 4.326) 4.343 4.351 ( 0.000 -0.477 11.238) 11.248 4.441 ( 0.000 -4.670 -0.161) 4.673 4.579 ( 0.000 2.994 -4.619) 5.504 4.665 ( 0.000 -5.417 -6.254) 8.274 4.750 ( 0.000 1.824 3.421) 3.876 4.796 ( 0.000 3.402 -1.365) 3.666 4.821 ( 0.000 -2.366 2.099) 3.163 4.850 ( 0.000 -0.398 -1.596) 1.645 4.964 ( 0.000 2.893 -0.312) 2.909 5.075 ( 0.000 9.760 2.338) 10.036 5.293 ( 0.000 4.097 -5.289) 6.690 5.382 ( 0.000 0.051 -13.064) 13.064 5.511 ( 0.000 0.721 13.276) 13.296 5.581 ( 0.000 4.653 9.449) 10.532 5.857 ( 0.000 -0.482 -6.151) 6.170 6.008 ( 0.000 -7.938 2.171) 8.229 6.275 ( 0.000 -7.082 2.847) 7.632 6.305 ( 0.000 -5.864 -0.753) 5.912 6.343 ( 0.000 -3.732 0.720) 3.801 6.403 ( 0.000 -4.624 -2.401) 5.210 6.500 ( 0.000 -4.927 2.492) 5.521 6.576 ( 0.000 6.871 -0.527) 6.891 6.706 ( 0.000 2.099 -0.254) 2.115 6.747 ( 0.000 5.321 -1.514) 5.532 6.755 ( 0.000 2.880 2.241) 3.650 6.892 ( 0.000 2.929 4.999) 5.794 6.913 ( 0.000 -3.121 -3.999) 5.073 6.954 ( 0.000 -4.972 -1.542) 5.206 7.107 ( 0.000 8.671 0.074) 8.672 7.125 ( 0.000 8.628 -0.388) 8.637 7.231 ( 0.000 -2.988 1.004) 3.152 7.261 ( 0.000 -2.535 0.087) 2.537 7.270 ( 0.000 -1.661 5.952) 6.179 7.371 ( 0.000 -3.057 1.335) 3.336 7.489 ( 0.000 7.120 1.954) 7.383 7.521 ( 0.000 1.302 -0.512) 1.399 7.817 ( 0.000 -0.641 -0.306) 0.710 7.877 ( 0.000 -6.276 -1.894) 6.556 7.980 ( 0.000 -0.808 6.934) 6.981 8.218 ( 0.000 -3.749 -4.076) 5.538 8.252 ( 0.000 -5.970 1.818) 6.241 8.360 ( 0.000 -1.226 -1.281) 1.773 8.486 ( 0.000 8.399 0.778) 8.435 8.512 ( 0.000 9.134 -0.519) 9.149 8.611 ( 0.000 1.304 1.592) 2.058 8.699 ( 0.000 3.365 -4.366) 5.512 8.722 ( 0.000 4.858 -3.094) 5.759 8.825 ( 0.000 11.254 -12.085) 16.513 9.319 ( 0.000 -5.277 4.127) 6.699 9.368 ( 0.000 -4.070 3.573) 5.416 9.456 ( 0.000 -3.638 4.274) 5.613 9.538 ( 0.000 -6.776 -5.949) 9.017 9.550 ( 0.000 -7.167 -1.400) 7.302 9.729 ( 0.000 1.463 -7.833) 7.969 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 14.109 19.682 7.446) 25.335 0.978 ( 14.327 11.961 17.417) 25.528 1.518 ( -1.394 8.341 -11.503) 14.277 1.732 ( 5.478 18.338 4.536) 19.669 1.779 ( 6.122 4.974 -7.769) 11.072 1.831 ( -7.116 4.177 -0.331) 8.258 1.862 ( -7.734 2.523 -7.358) 10.969 1.973 ( -9.178 13.293 0.001) 16.154 2.232 ( -5.171 8.464 -6.601) 11.914 2.351 ( -2.676 8.558 -1.587) 9.106 2.440 ( 2.894 0.364 2.712) 3.983 2.496 ( -0.387 0.788 3.605) 3.710 2.682 ( 7.020 1.119 8.511) 11.089 2.752 ( 5.348 -1.971 3.994) 6.960 2.933 ( 3.012 -2.573 9.079) 9.905 3.078 ( 2.332 3.295 4.621) 6.136 3.193 ( 0.032 3.420 -3.734) 5.063 3.329 ( -2.207 5.359 -5.903) 8.273 3.369 ( 1.372 4.189 -1.983) 4.834 3.458 ( 3.210 7.533 -7.978) 11.432 3.550 ( 0.616 12.605 0.953) 12.656 3.583 ( 0.796 11.206 2.501) 11.509 3.603 ( 1.137 7.182 0.114) 7.272 3.835 ( -0.051 7.050 -2.057) 7.344 3.918 ( 2.909 4.147 -5.014) 7.127 3.956 ( -4.759 6.550 -0.765) 8.132 4.004 ( 2.302 1.871 3.545) 4.622 4.067 ( -3.375 4.881 2.548) 6.458 4.151 ( -4.332 6.814 2.316) 8.400 4.222 ( -2.720 -0.928 -0.167) 2.879 4.326 ( 4.200 1.290 10.462) 11.347 4.449 ( -6.047 -0.640 -0.644) 6.115 4.528 ( -1.272 -1.519 0.410) 2.023 4.657 ( 1.556 -4.125 -6.328) 7.713 4.700 ( -6.257 0.026 -0.427) 6.272 4.735 ( -3.102 2.069 2.515) 4.498 4.801 ( -4.727 3.255 -0.418) 5.754 4.891 ( 5.293 1.392 -6.924) 8.826 4.946 ( -2.390 1.061 -1.163) 2.862 5.029 ( -1.291 7.468 -0.064) 7.579 5.128 ( -9.446 3.819 -6.728) 12.210 5.300 ( -10.627 3.136 0.607) 11.097 5.457 ( 1.268 -0.393 5.278) 5.442 5.565 ( 1.487 -0.700 9.432) 9.574 6.016 ( 7.088 -0.328 -2.799) 7.628 6.151 ( 2.420 -3.233 -0.916) 4.141 6.260 ( 3.501 -6.655 5.118) 9.096 6.340 ( 1.511 -5.484 -0.497) 5.710 6.385 ( 2.192 -4.105 0.899) 4.739 6.423 ( 5.263 -3.165 0.043) 6.141 6.492 ( 0.293 -3.008 0.911) 3.156 6.589 ( 1.136 6.249 -0.860) 6.409 6.658 ( -3.913 5.795 2.528) 7.435 6.686 ( -2.035 5.171 0.531) 5.583 6.747 ( -1.990 7.837 -1.240) 8.180 6.845 ( -1.473 -6.286 -4.777) 8.031 6.946 ( 3.716 -1.270 1.945) 4.382 6.978 ( 1.583 -1.496 0.079) 2.180 7.128 ( -1.888 2.866 3.717) 5.059 7.168 ( 2.505 7.127 0.158) 7.556 7.194 ( -0.012 5.360 2.325) 5.842 7.257 ( 0.229 3.796 0.552) 3.843 7.310 ( 0.858 2.260 0.463) 2.461 7.409 ( -2.475 -3.661 -3.033) 5.359 7.448 ( 2.552 4.873 2.839) 6.190 7.579 ( 2.870 -1.680 -1.389) 3.604 7.830 ( -0.383 -6.465 -1.563) 6.663 7.841 ( -2.532 -7.021 -1.264) 7.570 8.020 ( 4.058 -2.404 6.804) 8.279 8.226 ( -2.552 -5.990 3.713) 7.495 8.261 ( 3.161 -3.048 -2.828) 5.223 8.354 ( -0.721 -0.912 -1.183) 1.659 8.468 ( -0.935 7.929 0.061) 7.984 8.492 ( -1.570 9.165 -0.416) 9.308 8.621 ( -0.228 5.632 -4.835) 7.427 8.664 ( -2.685 6.197 -4.067) 7.884 8.736 ( 4.874 1.039 1.380) 5.171 8.884 ( 2.880 2.887 -8.294) 9.242 9.226 ( -4.688 -4.125 0.701) 6.284 9.323 ( -8.110 -4.536 -0.729) 9.321 9.443 ( 2.401 -3.956 5.932) 7.524 9.487 ( -0.973 -2.830 5.867) 6.586 9.670 ( 5.267 -7.606 -5.430) 10.728 9.759 ( 1.170 -4.171 -6.486) 7.800 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -5.536 7.173 6.587) 11.202 1.216 ( 5.536 7.173 6.587) 11.202 1.501 ( -5.585 8.393 3.072) 10.539 1.501 ( 5.585 8.393 3.072) 10.539 1.726 ( -1.997 5.922 -12.615) 14.078 1.726 ( 1.997 5.922 -12.615) 14.078 1.966 ( -5.947 6.791 -10.768) 14.052 1.966 ( 5.947 6.791 -10.768) 14.052 2.247 ( -7.942 14.372 2.137) 16.559 2.247 ( 7.942 14.372 2.137) 16.559 2.475 ( -1.497 2.654 5.001) 5.856 2.475 ( 1.497 2.654 5.001) 5.856 2.788 ( -2.140 -2.285 8.705) 9.251 2.788 ( 2.140 -2.285 8.705) 9.251 3.054 ( -8.872 -1.731 4.239) 9.984 3.054 ( 8.872 -1.731 4.239) 9.984 3.218 ( -8.122 8.016 6.700) 13.233 3.218 ( 8.122 8.016 6.700) 13.233 3.429 ( -5.358 6.039 -3.208) 8.687 3.429 ( 5.358 6.039 -3.208) 8.687 3.568 ( -1.755 11.652 1.605) 11.892 3.568 ( 1.755 11.652 1.605) 11.892 3.819 ( -12.087 4.139 -6.093) 14.155 3.819 ( 12.087 4.139 -6.093) 14.155 3.933 ( -4.352 6.934 0.762) 8.222 3.933 ( 4.352 6.934 0.762) 8.222 3.980 ( -4.619 3.031 -2.125) 5.919 3.980 ( 4.619 3.031 -2.125) 5.919 4.113 ( -1.259 6.032 -4.498) 7.629 4.113 ( 1.259 6.032 -4.498) 7.629 4.415 ( -4.044 0.460 -2.076) 4.569 4.415 ( 4.044 0.460 -2.076) 4.569 4.516 ( -5.815 -1.706 2.691) 6.630 4.516 ( 5.815 -1.706 2.691) 6.630 4.694 ( -3.317 3.206 1.451) 4.836 4.694 ( 3.317 3.206 1.451) 4.836 4.828 ( -8.157 -2.975 -3.528) 9.372 4.828 ( 8.157 -2.975 -3.528) 9.372 5.009 ( -2.377 2.868 -5.615) 6.738 5.009 ( 2.377 2.868 -5.615) 6.738 5.080 ( -6.559 6.370 5.988) 10.929 5.080 ( 6.559 6.370 5.988) 10.929 5.544 ( -3.776 -1.295 2.662) 4.798 5.544 ( 3.776 -1.295 2.662) 4.798 6.102 ( -3.228 -1.471 -0.566) 3.592 6.102 ( 3.228 -1.471 -0.566) 3.592 6.335 ( -1.784 -4.784 0.136) 5.107 6.335 ( 1.784 -4.784 0.136) 5.107 6.441 ( -4.123 -4.364 4.647) 7.592 6.441 ( 4.123 -4.364 4.647) 7.592 6.581 ( -4.273 2.025 -2.424) 5.314 6.581 ( 4.273 2.025 -2.424) 5.314 6.649 ( -4.650 6.012 -0.748) 7.637 6.649 ( 4.650 6.012 -0.748) 7.637 6.771 ( -8.349 3.854 3.518) 9.846 6.771 ( 8.349 3.854 3.518) 9.846 6.985 ( -1.048 -4.514 2.000) 5.047 6.985 ( 1.048 -4.514 2.000) 5.047 7.193 ( -8.214 -1.442 -2.180) 8.620 7.193 ( 8.214 -1.442 -2.180) 8.620 7.240 ( -2.653 8.783 0.112) 9.175 7.240 ( 2.653 8.783 0.112) 9.175 7.280 ( -1.203 7.342 0.405) 7.451 7.280 ( 1.203 7.342 0.405) 7.451 7.569 ( -4.765 -0.501 -2.520) 5.414 7.569 ( 4.765 -0.501 -2.520) 5.414 7.811 ( -1.205 -8.816 0.139) 8.899 7.811 ( 1.205 -8.816 0.139) 8.899 8.133 ( -5.775 -5.039 5.912) 9.680 8.133 ( 5.775 -5.039 5.912) 9.680 8.324 ( -2.318 -1.361 -1.486) 3.071 8.324 ( 2.318 -1.361 -1.486) 3.071 8.466 ( -0.690 8.414 -0.312) 8.448 8.466 ( 0.690 8.414 -0.312) 8.448 8.625 ( -1.113 6.797 -6.147) 9.232 8.625 ( 1.113 6.797 -6.147) 9.232 8.868 ( -5.267 -2.471 -0.544) 5.843 8.868 ( 5.267 -2.471 -0.544) 5.843 9.191 ( -2.782 -2.842 -2.414) 4.652 9.191 ( 2.782 -2.842 -2.414) 4.652 9.474 ( -0.717 -2.756 7.742) 8.249 9.474 ( 0.717 -2.756 7.742) 8.249 9.749 ( -2.131 -7.314 -5.367) 9.318 9.749 ( 2.131 -7.314 -5.367) 9.318 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 0.000 27.265 -1.677) 27.317 1.368 ( 0.000 26.784 8.470) 28.091 1.703 ( 0.000 3.734 -21.311) 21.636 1.809 ( 0.000 13.753 -10.765) 17.465 1.983 ( 0.000 3.907 0.628) 3.957 2.066 ( 0.000 4.106 -4.109) 5.808 2.254 ( 0.000 3.772 6.229) 7.282 2.305 ( 0.000 30.826 15.600) 34.549 2.439 ( 0.000 6.538 3.851) 7.588 2.461 ( 0.000 1.850 1.417) 2.330 2.500 ( 0.000 5.930 -3.359) 6.815 2.502 ( 0.000 0.851 9.646) 9.683 2.656 ( 0.000 7.053 4.103) 8.160 2.695 ( 0.000 6.028 0.850) 6.087 2.960 ( 0.000 6.452 7.723) 10.063 3.188 ( 0.000 10.781 0.130) 10.782 3.352 ( 0.000 4.200 -2.904) 5.107 3.352 ( 0.000 7.829 -3.941) 8.765 3.442 ( 0.000 4.239 -10.878) 11.675 3.625 ( 0.000 11.856 -14.653) 18.849 3.657 ( 0.000 6.276 5.872) 8.595 3.864 ( 0.000 9.814 1.565) 9.938 3.975 ( 0.000 6.422 -6.819) 9.367 3.976 ( 0.000 10.742 7.984) 13.384 4.057 ( 0.000 11.970 -3.831) 12.569 4.081 ( 0.000 16.333 -0.578) 16.343 4.096 ( 0.000 8.157 6.230) 10.264 4.182 ( 0.000 -0.309 3.711) 3.724 4.282 ( 0.000 1.216 5.376) 5.512 4.310 ( 0.000 10.192 2.352) 10.460 4.366 ( 0.000 2.067 5.799) 6.156 4.484 ( 0.000 7.977 -7.796) 11.154 4.558 ( 0.000 -4.682 -7.262) 8.640 4.715 ( 0.000 11.120 -4.423) 11.967 4.743 ( 0.000 -0.521 2.085) 2.150 4.782 ( 0.000 -1.016 2.293) 2.508 4.879 ( 0.000 2.922 0.990) 3.085 4.889 ( 0.000 4.581 -1.903) 4.961 5.001 ( 0.000 1.744 -0.182) 1.753 5.287 ( 0.000 10.528 2.501) 10.821 5.401 ( 0.000 1.903 -7.879) 8.106 5.414 ( 0.000 6.941 0.930) 7.003 5.536 ( 0.000 1.827 14.070) 14.188 5.755 ( 0.000 11.662 1.292) 11.733 5.860 ( 0.000 1.190 -4.007) 4.180 5.955 ( 0.000 0.843 -1.126) 1.407 6.134 ( 0.000 -6.591 2.905) 7.203 6.171 ( 0.000 -7.243 -0.257) 7.247 6.256 ( 0.000 -4.652 0.417) 4.670 6.317 ( 0.000 -3.545 -3.055) 4.680 6.393 ( 0.000 -5.465 1.108) 5.577 6.602 ( 0.000 -7.588 4.056) 8.604 6.625 ( 0.000 -3.140 -8.375) 8.945 6.672 ( 0.000 -9.837 -1.420) 9.939 6.878 ( 0.000 5.471 -0.975) 5.557 6.896 ( 0.000 0.673 -0.144) 0.688 7.030 ( 0.000 6.937 2.678) 7.436 7.080 ( 0.000 9.704 0.408) 9.712 7.149 ( 0.000 -4.155 1.601) 4.452 7.203 ( 0.000 -1.062 4.644) 4.764 7.214 ( 0.000 -0.521 -0.230) 0.569 7.283 ( 0.000 -3.409 0.763) 3.493 7.297 ( 0.000 5.941 0.241) 5.946 7.313 ( 0.000 10.179 -0.177) 10.181 7.491 ( 0.000 -1.719 1.768) 2.466 7.616 ( 0.000 3.077 -3.467) 4.636 7.783 ( 0.000 -1.748 1.631) 2.391 7.802 ( 0.000 -1.265 0.970) 1.594 7.976 ( 0.000 0.493 4.249) 4.278 8.112 ( 0.000 -7.381 2.770) 7.884 8.157 ( 0.000 -2.258 -3.080) 3.819 8.287 ( 0.000 -5.363 -4.291) 6.868 8.571 ( 0.000 1.096 3.734) 3.891 8.648 ( 0.000 2.639 0.219) 2.648 8.692 ( 0.000 7.589 0.061) 7.589 8.786 ( 0.000 4.591 -4.010) 6.095 8.896 ( 0.000 10.226 -1.651) 10.358 8.959 ( 0.000 4.580 -4.413) 6.360 9.173 ( 0.000 -8.351 0.494) 8.365 9.260 ( 0.000 -6.214 2.593) 6.733 9.329 ( 0.000 -9.782 0.120) 9.782 9.336 ( 0.000 -11.841 -4.567) 12.691 9.425 ( 0.000 -2.902 7.415) 7.962 9.731 ( 0.000 -1.276 -7.610) 7.716 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 5.635 21.546 3.240) 22.505 1.397 ( 4.224 23.960 4.992) 24.836 1.707 ( -1.313 9.884 -13.880) 17.090 1.804 ( 0.837 5.687 -13.155) 14.356 1.917 ( -6.686 8.103 0.375) 10.512 1.959 ( -6.311 7.217 -3.342) 10.153 2.122 ( -6.583 9.674 0.383) 11.708 2.297 ( -8.203 3.512 -1.666) 9.078 2.412 ( 4.165 14.796 10.027) 18.353 2.472 ( 0.982 4.783 3.036) 5.749 2.539 ( 2.295 5.968 6.489) 9.111 2.553 ( 1.945 4.327 4.107) 6.274 2.769 ( 5.105 6.547 3.341) 8.949 2.795 ( 9.617 9.356 1.125) 13.465 2.952 ( -0.038 5.103 7.956) 9.452 3.218 ( 4.049 10.924 7.473) 13.841 3.283 ( -6.061 6.691 -9.902) 13.400 3.409 ( 5.018 4.456 -3.591) 7.611 3.497 ( 2.272 7.453 -2.571) 8.205 3.654 ( -0.530 5.671 3.714) 6.800 3.687 ( 5.004 10.371 -8.521) 14.325 3.842 ( 0.493 9.305 -4.278) 10.253 3.940 ( -3.312 15.922 4.475) 16.867 3.965 ( -4.690 3.417 1.502) 5.994 4.000 ( 0.858 10.626 -2.646) 10.983 4.093 ( 2.568 9.407 3.227) 10.271 4.143 ( 0.976 6.764 -3.218) 7.554 4.210 ( -0.283 3.191 4.326) 5.383 4.235 ( -3.950 7.256 3.148) 8.841 4.305 ( -2.109 8.829 -1.773) 9.249 4.363 ( 6.097 3.518 4.278) 8.238 4.481 ( -7.853 2.178 2.355) 8.483 4.576 ( 4.505 1.568 -4.234) 6.378 4.598 ( -1.811 4.688 -6.069) 7.880 4.694 ( -7.086 0.664 -2.328) 7.488 4.807 ( -2.903 4.012 4.651) 6.793 4.857 ( 1.009 2.100 -10.448) 10.705 4.936 ( -0.660 4.784 -2.006) 5.230 5.006 ( 1.854 5.998 0.690) 6.315 5.183 ( -4.567 8.234 4.706) 10.526 5.256 ( -10.109 7.591 -4.799) 13.522 5.438 ( 1.460 7.265 -4.176) 8.506 5.485 ( -9.020 5.367 8.392) 13.438 5.570 ( -0.178 1.453 8.045) 8.177 6.016 ( 4.894 0.006 -1.063) 5.008 6.094 ( -0.865 -3.829 2.631) 4.726 6.149 ( 7.704 -3.167 0.500) 8.344 6.216 ( 2.371 -6.594 -0.947) 7.071 6.286 ( 1.847 -5.358 0.858) 5.732 6.359 ( 3.605 -4.479 -0.830) 5.810 6.409 ( 2.842 -2.832 -0.219) 4.019 6.606 ( -1.657 -7.134 -8.977) 11.586 6.670 ( 1.831 -6.321 1.093) 6.671 6.673 ( 4.981 -4.969 0.250) 7.040 6.820 ( -1.274 5.953 1.352) 6.237 6.888 ( -2.915 1.603 -0.839) 3.430 6.987 ( -3.826 4.354 4.640) 7.425 7.064 ( -0.447 8.192 0.031) 8.204 7.124 ( -4.341 3.210 2.423) 5.917 7.200 ( 0.576 -5.596 -0.183) 5.629 7.248 ( 3.545 -3.274 0.562) 4.858 7.302 ( 2.474 0.927 -0.795) 2.759 7.370 ( 4.376 0.746 1.152) 4.586 7.400 ( 5.444 10.032 0.105) 11.414 7.553 ( 5.399 0.431 0.068) 5.417 7.601 ( -0.948 4.881 -1.691) 5.252 7.728 ( -4.431 -1.431 1.252) 4.821 7.783 ( -2.677 -0.190 -0.530) 2.735 7.982 ( 1.238 -0.937 4.969) 5.206 8.094 ( -1.873 -6.670 4.260) 8.133 8.197 ( 3.094 -3.096 -3.171) 5.405 8.284 ( -0.458 -5.196 -3.944) 6.540 8.582 ( 1.151 3.172 1.965) 3.905 8.669 ( 2.196 0.274 -0.287) 2.231 8.678 ( -1.025 8.093 0.416) 8.168 8.768 ( -1.087 4.984 -3.223) 6.034 8.858 ( -3.145 8.331 -0.491) 8.919 8.920 ( -4.070 0.519 -3.781) 5.579 9.121 ( -2.086 -5.488 -1.645) 6.097 9.189 ( -5.631 -7.946 -2.432) 10.037 9.327 ( 3.748 -6.701 4.105) 8.707 9.415 ( -0.655 -5.033 6.158) 7.980 9.482 ( 6.413 -8.317 -1.728) 10.644 9.694 ( -3.322 -2.565 -5.890) 7.233 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -3.629 15.197 5.491) 16.561 1.457 ( 3.629 15.197 5.491) 16.561 1.695 ( -3.336 10.993 -4.183) 12.226 1.695 ( 3.336 10.993 -4.183) 12.226 1.894 ( -1.386 11.268 -7.639) 13.684 1.894 ( 1.386 11.268 -7.639) 13.684 2.108 ( -7.054 5.544 -7.392) 11.625 2.108 ( 7.054 5.544 -7.392) 11.625 2.473 ( -1.534 7.316 6.778) 10.091 2.473 ( 1.534 7.316 6.778) 10.091 2.574 ( -0.407 2.749 5.489) 6.153 2.574 ( 0.407 2.749 5.489) 6.153 2.858 ( -2.820 10.614 4.191) 11.755 2.858 ( 2.820 10.614 4.191) 11.755 3.073 ( -10.431 4.692 -1.233) 11.503 3.073 ( 10.431 4.692 -1.233) 11.503 3.405 ( -8.464 10.067 6.457) 14.653 3.405 ( 8.464 10.067 6.457) 14.653 3.561 ( -7.021 7.015 -1.159) 9.992 3.561 ( 7.021 7.015 -1.159) 9.992 3.816 ( -6.231 9.674 -0.973) 11.548 3.816 ( 6.231 9.674 -0.973) 11.548 3.927 ( -4.208 5.635 -2.548) 7.480 3.927 ( 4.208 5.635 -2.548) 7.480 4.052 ( -8.192 9.673 -0.359) 12.681 4.052 ( 8.192 9.673 -0.359) 12.681 4.158 ( -2.436 8.353 1.123) 8.773 4.158 ( 2.436 8.353 1.123) 8.773 4.247 ( -6.469 6.955 -0.588) 9.517 4.247 ( 6.469 6.955 -0.588) 9.517 4.452 ( -7.972 3.919 -0.664) 8.907 4.452 ( 7.972 3.919 -0.664) 8.907 4.528 ( -4.862 3.959 -0.178) 6.272 4.528 ( 4.862 3.959 -0.178) 6.272 4.719 ( -6.623 -0.367 -3.400) 7.454 4.719 ( 6.623 -0.367 -3.400) 7.454 4.872 ( -2.226 7.708 -4.194) 9.053 4.872 ( 2.226 7.708 -4.194) 9.053 5.080 ( -5.665 5.634 -6.687) 10.419 5.080 ( 5.665 5.634 -6.687) 10.419 5.256 ( -8.194 9.850 8.486) 15.369 5.256 ( 8.194 9.850 8.486) 15.369 5.541 ( -3.143 1.354 3.541) 4.924 5.541 ( 3.143 1.354 3.541) 4.924 6.066 ( -1.329 -2.393 2.360) 3.614 6.066 ( 1.329 -2.393 2.360) 3.614 6.234 ( -1.170 -5.215 -2.429) 5.871 6.234 ( 1.170 -5.215 -2.429) 5.871 6.340 ( -3.343 -5.397 3.748) 7.372 6.340 ( 3.343 -5.397 3.748) 7.372 6.541 ( -5.521 -4.627 -5.951) 9.344 6.541 ( 5.521 -4.627 -5.951) 9.344 6.715 ( -2.157 -3.512 -0.325) 4.134 6.715 ( 2.157 -3.512 -0.325) 4.134 6.853 ( -4.215 2.594 4.446) 6.653 6.853 ( 4.215 2.594 4.446) 6.653 6.976 ( -6.930 3.469 -0.343) 7.758 6.976 ( 6.930 3.469 -0.343) 7.758 7.132 ( -4.375 1.227 -0.845) 4.622 7.132 ( 4.375 1.227 -0.845) 4.622 7.321 ( -1.889 -1.462 1.576) 2.862 7.321 ( 1.889 -1.462 1.576) 2.862 7.454 ( -2.125 4.694 -1.428) 5.347 7.454 ( 2.125 4.694 -1.428) 5.347 7.621 ( -3.941 3.809 0.876) 5.550 7.621 ( 3.941 3.809 0.876) 5.550 7.687 ( -5.913 0.576 -1.267) 6.074 7.687 ( 5.913 0.576 -1.267) 6.074 8.035 ( -3.314 -4.247 5.663) 7.816 8.035 ( 3.314 -4.247 5.663) 7.816 8.257 ( -2.242 -4.473 -3.477) 6.093 8.257 ( 2.242 -4.473 -3.477) 6.093 8.626 ( -2.835 5.969 0.282) 6.614 8.626 ( 2.835 5.969 0.282) 6.614 8.754 ( -2.423 4.436 -3.375) 6.078 8.754 ( 2.423 4.436 -3.375) 6.078 8.817 ( -2.370 -0.846 1.150) 2.766 8.817 ( 2.370 -0.846 1.150) 2.766 9.115 ( -1.516 -4.248 -3.674) 5.817 9.115 ( 1.516 -4.248 -3.674) 5.817 9.388 ( -2.022 -5.778 5.942) 8.532 9.388 ( 2.022 -5.778 5.942) 8.532 9.604 ( -5.116 -5.703 -3.479) 8.414 9.604 ( 5.116 -5.703 -3.479) 8.414 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 0.000 19.675 -2.753) 19.866 1.800 ( 0.000 9.920 -7.532) 12.456 1.923 ( 0.000 22.071 0.170) 22.072 2.110 ( 0.000 15.144 -6.322) 16.411 2.134 ( 0.000 11.236 -3.548) 11.783 2.137 ( 0.000 2.920 -0.381) 2.945 2.346 ( 0.000 6.718 2.137) 7.049 2.445 ( 0.000 0.379 -1.708) 1.749 2.458 ( 0.000 -3.150 13.587) 13.947 2.582 ( 0.000 5.721 3.110) 6.512 2.600 ( 0.000 3.115 1.799) 3.597 2.698 ( 0.000 7.407 2.408) 7.789 2.800 ( 0.000 5.770 4.611) 7.386 2.884 ( 0.000 11.162 -0.339) 11.168 3.138 ( 0.000 10.349 5.674) 11.803 3.465 ( 0.000 4.285 -1.574) 4.565 3.466 ( 0.000 8.266 -2.241) 8.565 3.507 ( 0.000 12.411 -4.372) 13.158 3.612 ( 0.000 15.184 -5.284) 16.078 3.762 ( 0.000 4.295 6.492) 7.784 3.798 ( 0.000 4.523 -7.242) 8.539 4.039 ( 0.000 9.105 1.549) 9.236 4.051 ( 0.000 2.072 -5.562) 5.935 4.145 ( 0.000 2.458 4.134) 4.809 4.187 ( 0.000 6.240 6.396) 8.935 4.229 ( 0.000 3.617 -2.170) 4.218 4.284 ( 0.000 10.289 8.583) 13.399 4.315 ( 0.000 3.653 1.582) 3.980 4.420 ( 0.000 3.592 -2.117) 4.170 4.467 ( 0.000 -1.052 -4.476) 4.598 4.505 ( 0.000 12.450 -8.135) 14.872 4.593 ( 0.000 15.520 3.744) 15.965 4.701 ( 0.000 12.380 -8.341) 14.928 4.772 ( 0.000 5.769 0.026) 5.769 4.774 ( 0.000 0.374 3.482) 3.502 4.957 ( 0.000 5.088 -0.911) 5.169 4.975 ( 0.000 3.937 -0.251) 3.945 4.975 ( 0.000 10.797 -8.357) 13.654 5.129 ( 0.000 14.284 6.685) 15.771 5.398 ( 0.000 -0.318 -3.197) 3.213 5.517 ( 0.000 8.154 4.409) 9.269 5.549 ( 0.000 4.726 3.949) 6.159 5.575 ( 0.000 2.667 12.741) 13.017 5.912 ( 0.000 3.751 -3.225) 4.946 5.959 ( 0.000 2.673 -2.876) 3.926 5.979 ( 0.000 0.172 -3.322) 3.327 6.047 ( 0.000 -3.536 -0.690) 3.603 6.052 ( 0.000 2.623 0.945) 2.788 6.161 ( 0.000 -3.995 0.354) 4.011 6.212 ( 0.000 -6.060 -1.971) 6.372 6.295 ( 0.000 -6.371 1.070) 6.461 6.404 ( 0.000 -14.086 -3.089) 14.421 6.530 ( 0.000 3.740 0.842) 3.834 6.588 ( 0.000 0.224 -4.646) 4.651 6.832 ( 0.000 -5.443 3.942) 6.720 6.893 ( 0.000 -3.146 -0.580) 3.199 7.010 ( 0.000 -6.280 0.496) 6.300 7.053 ( 0.000 -8.411 -0.902) 8.459 7.107 ( 0.000 -2.920 4.724) 5.554 7.234 ( 0.000 -3.817 -0.606) 3.864 7.322 ( 0.000 10.349 0.174) 10.350 7.350 ( 0.000 8.905 -1.121) 8.975 7.397 ( 0.000 7.298 2.702) 7.782 7.496 ( 0.000 7.685 -1.137) 7.769 7.530 ( 0.000 4.350 1.259) 4.528 7.644 ( 0.000 1.838 -3.818) 4.237 7.775 ( 0.000 -1.135 2.110) 2.396 7.794 ( 0.000 1.119 1.189) 1.633 7.960 ( 0.000 -5.154 2.735) 5.835 8.009 ( 0.000 0.640 2.820) 2.892 8.115 ( 0.000 -2.391 -3.510) 4.247 8.172 ( 0.000 -5.331 -3.946) 6.633 8.590 ( 0.000 1.240 3.242) 3.471 8.695 ( 0.000 1.651 -1.307) 2.106 8.806 ( 0.000 3.388 -0.145) 3.391 8.831 ( 0.000 -0.362 -0.205) 0.416 9.009 ( 0.000 -6.260 -0.839) 6.316 9.043 ( 0.000 1.085 -2.037) 2.308 9.088 ( 0.000 2.641 -4.103) 4.879 9.097 ( 0.000 -9.023 -2.316) 9.316 9.139 ( 0.000 -3.447 2.053) 4.012 9.153 ( 0.000 -3.337 1.898) 3.839 9.400 ( 0.000 -0.194 7.971) 7.973 9.684 ( 0.000 -3.135 -5.778) 6.574 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 0.538 18.426 -1.903) 18.532 1.823 ( 0.279 14.742 -1.187) 14.793 1.888 ( -0.114 12.584 -5.284) 13.649 2.024 ( -6.793 12.358 -3.029) 14.423 2.092 ( -2.085 8.651 -0.772) 8.933 2.163 ( 1.504 13.666 -3.543) 14.197 2.304 ( -6.129 5.036 -2.507) 8.319 2.331 ( -3.419 5.920 -1.603) 7.022 2.508 ( 2.390 -2.909 11.710) 12.300 2.523 ( -0.666 1.657 6.331) 6.578 2.604 ( -1.790 3.216 1.409) 3.941 2.692 ( -3.055 6.861 4.003) 8.510 2.946 ( 11.179 7.687 2.588) 13.812 2.981 ( 7.262 8.582 1.253) 11.312 3.153 ( 0.604 12.231 2.500) 12.498 3.427 ( -3.956 8.016 -5.298) 10.391 3.488 ( 0.600 10.281 -4.212) 11.127 3.572 ( 5.671 9.761 -1.435) 11.380 3.653 ( 3.189 10.394 0.171) 10.874 3.739 ( 0.803 3.597 3.564) 5.128 3.848 ( 2.959 5.031 -6.267) 8.564 4.008 ( -2.161 4.696 -5.375) 7.458 4.035 ( -4.293 5.381 5.430) 8.768 4.107 ( -2.479 4.131 6.459) 8.058 4.195 ( 1.251 6.071 3.306) 7.025 4.206 ( 0.948 2.626 0.835) 2.914 4.291 ( 0.627 6.261 3.134) 7.029 4.322 ( -3.984 8.187 -3.455) 9.738 4.358 ( 0.215 -0.660 -0.860) 1.106 4.438 ( -2.626 5.969 -1.980) 6.815 4.542 ( -0.567 8.983 -2.836) 9.437 4.606 ( -4.439 9.109 2.532) 10.444 4.636 ( 5.771 11.180 -2.225) 12.777 4.754 ( -3.396 5.530 -0.664) 6.523 4.765 ( -0.133 6.232 -4.321) 7.584 4.836 ( -7.871 2.579 -1.665) 8.449 5.002 ( 2.413 8.552 -2.914) 9.352 5.095 ( 7.423 12.588 -6.299) 15.913 5.192 ( 1.920 11.642 4.146) 12.507 5.383 ( -5.636 10.653 4.237) 12.775 5.414 ( -3.842 7.324 -0.263) 8.274 5.521 ( -0.109 2.938 6.161) 6.826 5.584 ( 1.768 3.445 7.492) 8.433 5.726 ( -10.012 11.838 -2.553) 15.713 5.979 ( 0.840 -3.682 0.542) 3.816 6.014 ( -0.039 -3.019 2.057) 3.653 6.070 ( 2.148 -5.724 -1.895) 6.400 6.135 ( 1.240 -1.493 -1.748) 2.612 6.188 ( 3.325 -3.212 0.722) 4.680 6.234 ( 1.450 -6.200 -1.176) 6.475 6.332 ( 3.010 -8.063 -2.433) 8.943 6.388 ( -0.680 -12.477 -4.457) 13.266 6.578 ( 3.771 2.065 0.805) 4.374 6.625 ( 3.003 -0.055 -2.868) 4.153 6.821 ( -1.411 -4.894 3.525) 6.194 6.860 ( -1.290 -2.382 0.364) 2.733 7.012 ( -0.951 -4.189 0.323) 4.308 7.044 ( -1.917 -5.513 0.204) 5.841 7.120 ( 2.692 -4.636 2.714) 6.009 7.223 ( -1.037 -2.608 -0.967) 2.969 7.303 ( -1.013 9.025 0.307) 9.087 7.359 ( 1.657 6.457 -1.408) 6.813 7.399 ( 0.827 6.945 3.196) 7.690 7.549 ( -0.564 2.409 -2.876) 3.794 7.595 ( 5.629 5.053 1.932) 7.807 7.672 ( 3.802 4.620 -1.889) 6.275 7.767 ( -0.969 -0.213 2.144) 2.362 7.794 ( 0.128 2.871 0.127) 2.877 7.957 ( 0.071 -3.736 3.193) 4.915 8.001 ( -0.647 -0.297 2.927) 3.012 8.134 ( 1.407 -3.274 -3.538) 5.021 8.171 ( -0.207 -5.471 -3.811) 6.670 8.615 ( 2.560 0.808 2.126) 3.425 8.687 ( -0.303 1.233 -0.861) 1.534 8.788 ( -2.397 2.061 0.624) 3.222 8.827 ( 0.346 0.635 0.391) 0.822 8.901 ( -7.323 -2.682 -1.156) 7.884 8.966 ( -5.697 -1.526 -1.150) 6.009 9.041 ( -0.257 -2.058 -2.830) 3.509 9.070 ( -1.251 -1.146 -4.102) 4.439 9.211 ( 3.632 -3.451 3.874) 6.333 9.269 ( 4.259 -4.876 2.154) 6.823 9.414 ( 2.580 -1.016 4.308) 5.123 9.639 ( -4.148 -2.982 -4.935) 7.103 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -2.436 16.048 1.623) 16.312 1.783 ( 2.436 16.048 1.623) 16.312 1.930 ( -2.032 11.191 -5.019) 12.432 1.930 ( 2.032 11.191 -5.019) 12.432 2.115 ( -4.878 8.628 -2.139) 10.139 2.115 ( 4.878 8.628 -2.139) 10.139 2.263 ( -2.880 11.232 -5.394) 12.789 2.263 ( 2.880 11.232 -5.394) 12.789 2.529 ( -0.622 -2.541 8.123) 8.534 2.529 ( 0.622 -2.541 8.123) 8.534 2.618 ( -3.176 4.856 6.060) 8.390 2.618 ( 3.176 4.856 6.060) 8.390 3.073 ( -3.299 9.053 3.065) 10.111 3.073 ( 3.299 9.053 3.065) 10.111 3.257 ( -10.119 12.073 -7.286) 17.356 3.257 ( 10.119 12.073 -7.286) 17.356 3.569 ( -4.928 5.801 2.151) 7.910 3.569 ( 4.928 5.801 2.151) 7.910 3.749 ( -6.500 10.720 3.432) 12.998 3.749 ( 6.500 10.720 3.432) 12.998 3.906 ( -6.304 1.817 -5.289) 8.427 3.906 ( 6.304 1.817 -5.289) 8.427 4.044 ( -3.876 4.126 3.262) 6.533 4.044 ( 3.876 4.126 3.262) 6.533 4.225 ( -2.705 1.805 1.307) 3.505 4.225 ( 2.705 1.805 1.307) 3.505 4.295 ( -5.746 6.486 -2.963) 9.157 4.295 ( 5.746 6.486 -2.963) 9.157 4.350 ( -3.777 6.409 0.719) 7.474 4.350 ( 3.777 6.409 0.719) 7.474 4.620 ( -6.641 8.688 -2.227) 11.160 4.620 ( 6.641 8.688 -2.227) 11.160 4.641 ( -7.072 6.381 2.784) 9.924 4.641 ( 7.072 6.381 2.784) 9.924 4.759 ( -3.084 5.566 -4.462) 7.772 4.759 ( 3.084 5.566 -4.462) 7.772 5.076 ( -5.693 11.592 0.369) 12.920 5.076 ( 5.693 11.592 0.369) 12.920 5.284 ( -8.692 14.111 -7.498) 18.190 5.284 ( 8.692 14.111 -7.498) 18.190 5.443 ( -6.834 7.638 9.013) 13.648 5.443 ( 6.834 7.638 9.013) 13.648 5.618 ( -1.281 7.104 2.186) 7.543 5.618 ( 1.281 7.104 2.186) 7.543 5.997 ( -1.120 -4.153 2.586) 5.019 5.997 ( 1.120 -4.153 2.586) 5.019 6.117 ( -1.985 -6.338 -1.287) 6.765 6.117 ( 1.985 -6.338 -1.287) 6.765 6.238 ( -1.192 -4.340 0.410) 4.519 6.238 ( 1.192 -4.340 0.410) 4.519 6.379 ( -1.014 -10.969 -5.716) 12.410 6.379 ( 1.014 -10.969 -5.716) 12.410 6.643 ( -1.840 -0.771 0.299) 2.017 6.643 ( 1.840 -0.771 0.299) 2.017 6.838 ( -2.120 -3.152 1.115) 3.959 6.838 ( 2.120 -3.152 1.115) 3.959 6.994 ( -1.046 -1.690 0.594) 2.075 6.994 ( 1.046 -1.690 0.594) 2.075 7.185 ( -2.604 -3.792 -0.039) 4.600 7.185 ( 2.604 -3.792 -0.039) 4.600 7.332 ( -2.736 7.087 2.421) 7.973 7.332 ( 2.736 7.087 2.421) 7.973 7.476 ( -4.926 2.697 -2.440) 6.123 7.476 ( 4.926 2.697 -2.440) 6.123 7.699 ( -3.205 2.882 1.919) 4.718 7.699 ( 3.205 2.882 1.919) 4.718 7.776 ( -2.113 4.326 -0.733) 4.870 7.776 ( 2.113 4.326 -0.733) 4.870 7.977 ( -1.606 -1.506 3.442) 4.086 7.977 ( 1.606 -1.506 3.442) 4.086 8.160 ( -0.907 -4.875 -3.738) 6.210 8.160 ( 0.907 -4.875 -3.738) 6.210 8.686 ( -2.243 0.253 -0.804) 2.396 8.686 ( 2.243 0.253 -0.804) 2.396 8.754 ( -3.096 -0.687 2.540) 4.063 8.754 ( 3.096 -0.687 2.540) 4.063 8.875 ( -2.971 1.609 -1.683) 3.775 8.875 ( 2.971 1.609 -1.683) 3.775 9.046 ( -0.840 -1.984 -3.926) 4.478 9.046 ( 0.840 -1.984 -3.926) 4.478 9.275 ( -2.203 -3.741 5.683) 7.151 9.275 ( 2.203 -3.741 5.683) 7.151 9.524 ( -6.344 -2.716 -2.572) 7.365 9.524 ( 6.344 -2.716 -2.572) 7.365 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 0.000 7.768 1.709) 7.953 2.042 ( 0.000 10.445 1.746) 10.590 2.194 ( 0.000 3.946 1.444) 4.202 2.313 ( 0.000 10.574 2.698) 10.913 2.316 ( 0.000 3.539 0.491) 3.573 2.415 ( 0.000 3.132 8.010) 8.601 2.415 ( 0.000 12.384 -9.899) 15.855 2.493 ( 0.000 5.376 -1.724) 5.646 2.526 ( 0.000 8.944 -2.995) 9.432 2.635 ( 0.000 1.066 1.468) 1.814 2.661 ( 0.000 2.651 1.120) 2.878 2.773 ( 0.000 2.223 -0.470) 2.272 2.889 ( 0.000 4.389 -2.098) 4.864 3.109 ( 0.000 10.338 -4.675) 11.345 3.360 ( 0.000 11.176 6.932) 13.151 3.553 ( 0.000 4.771 0.197) 4.775 3.621 ( 0.000 6.869 -1.501) 7.031 3.698 ( 0.000 6.782 -1.874) 7.036 3.813 ( 0.000 4.834 1.356) 5.021 3.832 ( 0.000 -0.538 1.330) 1.434 3.979 ( 0.000 15.302 -2.502) 15.505 4.071 ( 0.000 0.222 -3.304) 3.311 4.103 ( 0.000 -1.758 5.198) 5.487 4.173 ( 0.000 -0.732 4.267) 4.330 4.284 ( 0.000 4.885 -3.728) 6.145 4.313 ( 0.000 3.912 -1.159) 4.080 4.415 ( 0.000 3.320 -1.129) 3.506 4.442 ( 0.000 7.076 -1.491) 7.232 4.509 ( 0.000 5.412 -2.958) 6.168 4.549 ( 0.000 10.083 4.467) 11.028 4.663 ( 0.000 5.908 -7.048) 9.196 4.747 ( 0.000 -0.433 3.572) 3.598 4.831 ( 0.000 4.484 -7.663) 8.878 4.873 ( 0.000 0.916 -0.720) 1.165 4.935 ( 0.000 8.899 8.274) 12.151 5.052 ( 0.000 4.395 1.539) 4.656 5.096 ( 0.000 9.561 2.637) 9.918 5.163 ( 0.000 2.187 -2.108) 3.037 5.331 ( 0.000 -4.984 2.108) 5.411 5.500 ( 0.000 12.987 -3.133) 13.360 5.556 ( 0.000 0.309 4.122) 4.134 5.585 ( 0.000 -2.839 2.370) 3.699 5.662 ( 0.000 4.189 8.488) 9.465 5.937 ( 0.000 -1.028 -2.407) 2.617 5.962 ( 0.000 -6.249 -0.956) 6.322 5.983 ( 0.000 4.544 -3.379) 5.662 6.024 ( 0.000 -3.053 -0.844) 3.168 6.024 ( 0.000 4.281 -3.914) 5.801 6.141 ( 0.000 -3.481 -1.571) 3.819 6.154 ( 0.000 -6.527 -0.630) 6.558 6.213 ( 0.000 4.235 1.345) 4.444 6.257 ( 0.000 7.942 -1.075) 8.015 6.660 ( 0.000 4.709 -0.471) 4.732 6.712 ( 0.000 11.221 -1.671) 11.345 6.757 ( 0.000 -0.222 1.972) 1.984 6.810 ( 0.000 -4.305 -0.515) 4.336 6.874 ( 0.000 -7.607 0.243) 7.611 6.880 ( 0.000 -5.577 -0.121) 5.578 7.016 ( 0.000 -3.754 3.924) 5.430 7.116 ( 0.000 -5.985 -0.877) 6.049 7.516 ( 0.000 6.399 -0.076) 6.399 7.531 ( 0.000 9.223 -0.939) 9.271 7.554 ( 0.000 7.150 1.524) 7.311 7.607 ( 0.000 3.221 1.295) 3.471 7.622 ( 0.000 4.790 -1.208) 4.940 7.686 ( 0.000 1.513 -0.646) 1.645 7.766 ( 0.000 0.299 1.870) 1.894 7.799 ( 0.000 -0.646 -1.466) 1.602 7.868 ( 0.000 -3.387 2.422) 4.164 8.037 ( 0.000 1.066 1.118) 1.545 8.042 ( 0.000 -4.808 -4.139) 6.344 8.085 ( 0.000 -3.532 -0.879) 3.639 8.621 ( 0.000 1.595 1.611) 2.267 8.706 ( 0.000 -0.584 -2.020) 2.102 8.784 ( 0.000 -3.435 1.494) 3.746 8.827 ( 0.000 -1.904 0.035) 1.904 8.907 ( 0.000 -5.735 -1.391) 5.902 8.912 ( 0.000 -3.194 -1.389) 3.483 8.962 ( 0.000 -5.929 1.500) 6.116 9.008 ( 0.000 -4.143 -0.534) 4.178 9.202 ( 0.000 4.538 1.173) 4.687 9.252 ( 0.000 5.088 -2.069) 5.492 9.408 ( 0.000 0.979 5.697) 5.780 9.613 ( 0.000 -3.665 -3.958) 5.394 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 1.132 6.862 0.777) 6.998 2.061 ( 1.807 9.970 2.047) 10.337 2.200 ( -4.310 10.487 0.125) 11.339 2.222 ( -3.574 10.851 -0.190) 11.426 2.265 ( -3.485 5.602 -2.454) 7.039 2.347 ( -2.607 0.988 5.880) 6.507 2.429 ( -2.313 1.861 3.391) 4.507 2.456 ( -0.122 10.161 -6.822) 12.239 2.489 ( -1.094 4.299 1.140) 4.580 2.593 ( -3.069 5.578 -0.333) 6.376 2.662 ( 2.739 4.402 0.931) 5.268 2.796 ( -3.246 2.973 -3.833) 5.836 3.085 ( 15.460 6.798 2.405) 17.059 3.179 ( 5.148 10.495 -1.251) 11.756 3.390 ( 1.929 11.344 4.442) 12.334 3.558 ( 0.345 5.573 -1.047) 5.681 3.672 ( 1.676 2.691 -0.160) 3.175 3.692 ( 0.305 8.013 -5.564) 9.760 3.807 ( 0.750 5.022 0.277) 5.086 3.898 ( 4.609 0.897 0.031) 4.695 3.933 ( -1.239 12.010 -1.626) 12.183 4.044 ( -3.517 1.010 -4.314) 5.657 4.089 ( -1.451 -0.396 5.096) 5.314 4.157 ( -1.742 0.745 4.927) 5.279 4.223 ( -2.833 0.766 -3.237) 4.369 4.314 ( -4.970 3.280 2.557) 6.481 4.363 ( -3.239 3.909 -2.126) 5.503 4.410 ( -0.956 2.094 -2.835) 3.652 4.490 ( -1.835 9.255 2.064) 9.658 4.534 ( 0.410 7.495 1.540) 7.663 4.665 ( 0.838 5.066 -7.839) 9.371 4.745 ( -1.144 1.440 4.688) 5.036 4.792 ( -3.731 1.744 0.904) 4.216 4.843 ( 2.301 5.634 -4.616) 7.638 4.900 ( -4.895 5.637 1.970) 7.722 4.967 ( -4.167 7.831 0.872) 8.913 5.170 ( 5.169 6.572 3.134) 8.929 5.307 ( 5.740 4.031 -3.776) 7.965 5.383 ( 6.161 1.439 1.917) 6.611 5.508 ( -3.093 0.481 5.441) 6.277 5.515 ( -1.817 -2.474 3.582) 4.717 5.577 ( 3.470 9.164 -0.512) 9.812 5.709 ( 3.103 2.882 3.417) 5.441 5.881 ( -6.696 -0.164 -2.149) 7.034 5.946 ( 0.816 0.010 -0.971) 1.268 5.966 ( -0.994 0.722 0.913) 1.531 6.008 ( 0.954 3.640 -2.247) 4.383 6.104 ( -0.994 -4.678 -2.019) 5.191 6.137 ( 1.797 -0.297 -1.747) 2.524 6.174 ( 0.866 -1.138 -2.279) 2.690 6.184 ( -0.273 0.693 1.019) 1.262 6.247 ( -1.061 4.523 -1.397) 4.851 6.657 ( -0.193 2.105 -0.523) 2.178 6.700 ( -1.349 6.456 -1.410) 6.745 6.760 ( 0.743 0.426 1.126) 1.415 6.794 ( -0.206 -2.426 -0.199) 2.443 6.899 ( 2.147 -4.663 0.887) 5.209 6.942 ( 2.817 -4.604 -1.015) 5.492 7.011 ( 0.342 -4.246 3.521) 5.527 7.101 ( -1.415 -6.366 -0.754) 6.565 7.485 ( -0.693 7.625 0.428) 7.669 7.516 ( -0.497 7.667 -0.459) 7.696 7.564 ( 0.155 6.842 0.398) 6.855 7.607 ( -0.879 4.086 0.366) 4.196 7.679 ( 3.414 2.720 0.940) 4.465 7.729 ( 1.681 1.040 0.118) 1.981 7.777 ( 2.218 1.038 0.507) 2.501 7.818 ( 1.293 -0.532 -1.647) 2.161 7.887 ( 2.118 -2.897 2.541) 4.397 8.009 ( -1.942 -0.411 0.207) 1.996 8.055 ( 0.475 -4.246 -2.774) 5.095 8.078 ( -0.538 -3.771 -1.392) 4.055 8.632 ( 1.195 0.859 1.353) 1.999 8.696 ( -0.699 -0.407 -1.553) 1.751 8.760 ( -2.000 -3.060 1.538) 3.966 8.810 ( -4.631 -5.142 -0.342) 6.928 8.839 ( 0.103 0.220 0.715) 0.755 8.897 ( -1.585 -2.634 -1.281) 3.330 8.987 ( 0.593 -4.212 -0.966) 4.362 9.009 ( -0.246 -4.394 -1.035) 4.521 9.227 ( 2.051 3.508 2.197) 4.620 9.287 ( 2.023 3.911 -0.175) 4.406 9.404 ( 0.708 -0.097 3.484) 3.557 9.574 ( -3.557 -3.242 -3.581) 5.999 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -4.803 7.150 0.176) 8.615 2.041 ( 4.803 7.150 0.176) 8.615 2.140 ( -4.131 11.472 -0.513) 12.204 2.140 ( 4.131 11.472 -0.513) 12.204 2.288 ( -2.993 7.791 1.330) 8.451 2.288 ( 2.993 7.791 1.330) 8.451 2.423 ( -2.050 -0.026 3.263) 3.854 2.423 ( 2.050 -0.026 3.263) 3.854 2.525 ( -3.166 6.505 -2.714) 7.727 2.525 ( 3.166 6.505 -2.714) 7.727 2.725 ( -3.153 5.259 -0.510) 6.153 2.725 ( 3.153 5.259 -0.510) 6.153 3.265 ( -1.445 10.434 3.611) 11.135 3.265 ( 1.445 10.434 3.611) 11.135 3.493 ( -8.596 10.328 -4.279) 14.102 3.493 ( 8.596 10.328 -4.279) 14.102 3.664 ( -0.238 3.873 0.700) 3.943 3.664 ( 0.238 3.873 0.700) 3.943 3.922 ( -6.198 2.593 -3.588) 7.616 3.922 ( 6.198 2.593 -3.588) 7.616 3.954 ( -2.965 5.666 0.049) 6.395 3.954 ( 2.965 5.666 0.049) 6.395 4.086 ( -3.918 1.395 2.932) 5.088 4.086 ( 3.918 1.395 2.932) 5.088 4.235 ( -4.812 0.272 0.880) 4.899 4.235 ( 4.812 0.272 0.880) 4.899 4.319 ( -4.656 -0.875 -3.090) 5.656 4.319 ( 4.656 -0.875 -3.090) 5.656 4.529 ( -2.581 8.485 1.771) 9.044 4.529 ( 2.581 8.485 1.771) 9.044 4.719 ( -2.331 2.804 -1.630) 3.994 4.719 ( 2.331 2.804 -1.630) 3.994 4.775 ( -6.033 5.704 1.499) 8.436 4.775 ( 6.033 5.704 1.499) 8.436 4.900 ( -2.478 7.051 -1.292) 7.585 4.900 ( 2.478 7.051 -1.292) 7.585 5.276 ( -4.727 4.884 1.084) 6.882 5.276 ( 4.727 4.884 1.084) 6.882 5.468 ( -0.893 1.859 6.393) 6.717 5.468 ( 0.893 1.859 6.393) 6.717 5.606 ( -6.038 5.087 -3.244) 8.535 5.606 ( 6.038 5.087 -3.244) 8.535 5.749 ( -2.433 -0.438 1.132) 2.719 5.749 ( 2.433 -0.438 1.132) 2.719 5.956 ( -0.085 1.966 0.387) 2.006 5.956 ( 0.085 1.966 0.387) 2.006 6.038 ( -3.064 2.461 -0.363) 3.947 6.038 ( 3.064 2.461 -0.363) 3.947 6.170 ( -0.803 -0.543 -1.751) 2.001 6.170 ( 0.803 -0.543 -1.751) 2.001 6.219 ( -1.745 -0.765 -2.153) 2.875 6.219 ( 1.745 -0.765 -2.153) 2.875 6.666 ( -1.287 2.177 -0.734) 2.633 6.666 ( 1.287 2.177 -0.734) 2.633 6.786 ( -1.042 -1.431 0.043) 1.770 6.786 ( 1.042 -1.431 0.043) 1.770 6.943 ( -1.677 -1.592 1.018) 2.527 6.943 ( 1.677 -1.592 1.018) 2.527 7.057 ( -2.765 -6.579 0.260) 7.141 7.057 ( 2.765 -6.579 0.260) 7.141 7.498 ( -1.311 7.737 0.643) 7.874 7.498 ( 1.311 7.737 0.643) 7.874 7.577 ( -1.338 5.451 -0.696) 5.656 7.577 ( 1.338 5.451 -0.696) 5.656 7.729 ( -1.126 0.975 2.202) 2.659 7.729 ( 1.126 0.975 2.202) 2.659 7.824 ( -1.188 -0.091 -1.626) 2.015 7.824 ( 1.188 -0.091 -1.626) 2.015 7.954 ( -3.363 -1.129 1.662) 3.917 7.954 ( 3.363 -1.129 1.662) 3.917 8.066 ( -0.605 -4.496 -2.484) 5.172 8.066 ( 0.605 -4.496 -2.484) 5.172 8.672 ( -2.166 -0.922 -0.003) 2.354 8.672 ( 2.166 -0.922 -0.003) 2.354 8.735 ( -1.025 -1.689 1.105) 2.263 8.735 ( 1.025 -1.689 1.105) 2.263 8.862 ( -1.546 -1.242 -0.559) 2.060 8.862 ( 1.546 -1.242 -0.559) 2.060 8.997 ( -0.623 -3.541 -1.642) 3.952 8.997 ( 0.623 -3.541 -1.642) 3.952 9.277 ( -2.283 3.016 3.434) 5.109 9.277 ( 2.283 3.016 3.434) 5.109 9.477 ( -5.171 -2.083 -2.058) 5.943 9.477 ( 5.171 -2.083 -2.058) 5.943 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 0.000 5.363 8.465) 10.021 2.204 ( 0.000 5.765 2.672) 6.354 2.274 ( 0.000 2.937 1.292) 3.208 2.293 ( 0.000 -3.636 5.212) 6.355 2.365 ( 0.000 2.011 7.811) 8.065 2.520 ( 0.000 -2.481 2.194) 3.312 2.584 ( 0.000 7.491 -4.094) 8.537 2.600 ( 0.000 5.188 -6.407) 8.244 2.630 ( 0.000 1.430 -3.325) 3.620 2.685 ( 0.000 2.718 1.348) 3.034 2.746 ( 0.000 4.943 -2.414) 5.501 2.793 ( 0.000 -0.151 -11.487) 11.488 3.046 ( 0.000 10.291 -4.877) 11.388 3.266 ( 0.000 3.900 -11.285) 11.940 3.567 ( 0.000 8.967 9.004) 12.707 3.659 ( 0.000 5.211 1.933) 5.558 3.735 ( 0.000 4.327 1.467) 4.569 3.763 ( 0.000 0.702 4.026) 4.086 3.812 ( 0.000 -0.453 6.350) 6.366 3.866 ( 0.000 -2.591 0.827) 2.720 4.079 ( 0.000 0.944 -1.842) 2.070 4.096 ( 0.000 2.163 -0.496) 2.219 4.146 ( 0.000 -0.625 1.265) 1.411 4.196 ( 0.000 2.293 0.446) 2.336 4.386 ( 0.000 9.223 -5.170) 10.573 4.429 ( 0.000 7.928 -1.242) 8.025 4.520 ( 0.000 5.394 0.554) 5.423 4.571 ( 0.000 5.171 -2.795) 5.878 4.631 ( 0.000 4.831 -2.039) 5.243 4.681 ( 0.000 2.589 2.881) 3.873 4.747 ( 0.000 0.239 -3.470) 3.478 4.793 ( 0.000 6.403 1.394) 6.553 4.837 ( 0.000 -0.395 -3.912) 3.932 4.943 ( 0.000 5.165 -3.936) 6.493 5.013 ( 0.000 0.637 8.156) 8.181 5.064 ( 0.000 -9.164 1.183) 9.240 5.117 ( 0.000 0.480 3.462) 3.495 5.188 ( 0.000 2.050 7.201) 7.487 5.271 ( 0.000 -2.680 -3.947) 4.771 5.436 ( 0.000 -9.515 0.535) 9.530 5.437 ( 0.000 -3.587 -1.614) 3.933 5.514 ( 0.000 -11.417 -3.879) 12.058 5.660 ( 0.000 -5.865 6.250) 8.570 5.796 ( 0.000 -9.694 -0.448) 9.705 5.999 ( 0.000 4.570 -1.080) 4.696 6.052 ( 0.000 1.257 -0.010) 1.257 6.073 ( 0.000 4.776 0.308) 4.786 6.136 ( 0.000 3.032 -2.136) 3.709 6.210 ( 0.000 11.219 -1.014) 11.265 6.211 ( 0.000 11.575 -3.139) 11.994 6.360 ( 0.000 8.333 1.776) 8.521 6.392 ( 0.000 4.239 1.306) 4.435 6.647 ( 0.000 -8.930 -0.084) 8.930 6.648 ( 0.000 -4.710 -0.314) 4.721 6.819 ( 0.000 1.307 0.298) 1.341 6.834 ( 0.000 2.109 -0.281) 2.127 6.864 ( 0.000 6.175 1.397) 6.331 6.934 ( 0.000 6.212 -1.380) 6.363 7.007 ( 0.000 2.727 0.504) 2.773 7.036 ( 0.000 -0.649 -0.521) 0.833 7.595 ( 0.000 2.222 0.726) 2.337 7.651 ( 0.000 1.256 -1.318) 1.820 7.664 ( 0.000 3.418 0.243) 3.426 7.689 ( 0.000 4.852 0.388) 4.867 7.695 ( 0.000 2.351 -0.802) 2.484 7.721 ( 0.000 3.164 0.646) 3.229 7.775 ( 0.000 -1.296 -2.179) 2.536 7.782 ( 0.000 1.265 2.038) 2.399 7.814 ( 0.000 -2.196 -0.036) 2.196 7.934 ( 0.000 -5.454 -2.804) 6.132 8.012 ( 0.000 -3.607 1.821) 4.041 8.029 ( 0.000 -2.097 0.864) 2.268 8.648 ( 0.000 0.994 -0.275) 1.031 8.683 ( 0.000 -1.309 -1.771) 2.202 8.721 ( 0.000 -2.368 0.681) 2.464 8.746 ( 0.000 -3.873 -0.158) 3.876 8.854 ( 0.000 -1.175 0.522) 1.286 8.872 ( 0.000 -0.806 -0.190) 0.828 8.876 ( 0.000 -2.718 1.911) 3.323 8.934 ( 0.000 -3.175 -0.607) 3.233 9.278 ( 0.000 2.724 0.598) 2.789 9.312 ( 0.000 1.118 -1.031) 1.521 9.441 ( 0.000 2.178 2.436) 3.268 9.544 ( 0.000 -3.095 -2.054) 3.715 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -0.013 5.131 7.352) 8.966 2.205 ( -1.516 4.003 4.343) 6.097 2.275 ( -0.533 -0.932 4.863) 4.980 2.308 ( -0.379 -0.760 3.811) 3.904 2.349 ( 2.760 3.111 4.894) 6.422 2.392 ( -5.562 -1.473 3.780) 6.885 2.475 ( -5.596 9.462 -4.704) 11.957 2.609 ( -3.346 4.020 -4.582) 6.953 2.626 ( 0.888 5.194 -6.273) 8.193 2.708 ( -1.829 6.280 -4.341) 7.850 2.776 ( 2.122 4.401 -3.498) 6.009 2.805 ( 0.295 -1.976 -9.055) 9.273 3.233 ( 15.527 7.763 -0.981) 17.387 3.369 ( 8.097 6.593 -6.129) 12.108 3.599 ( 2.770 8.054 7.603) 11.417 3.662 ( -0.581 4.990 1.507) 5.245 3.711 ( -0.728 2.422 4.261) 4.954 3.775 ( 1.288 1.089 -0.116) 1.690 3.865 ( 2.050 -2.014 0.129) 2.877 3.890 ( 2.695 -1.467 3.110) 4.369 4.046 ( -2.736 0.934 -2.324) 3.710 4.090 ( -1.660 2.506 1.538) 3.376 4.104 ( -1.297 1.154 -2.836) 3.325 4.191 ( 0.154 1.569 1.745) 2.352 4.289 ( -8.232 7.756 -5.504) 12.578 4.368 ( -7.502 3.293 1.569) 8.342 4.444 ( -9.532 1.588 -2.319) 9.938 4.462 ( -4.401 4.696 0.132) 6.438 4.674 ( 1.765 5.576 1.003) 5.935 4.688 ( 0.107 6.885 1.674) 7.086 4.736 ( -1.388 2.164 1.725) 3.096 4.756 ( 2.106 0.897 -0.608) 2.369 4.805 ( -1.370 3.196 -2.195) 4.112 4.951 ( 1.175 5.183 -1.504) 5.524 5.003 ( -1.357 4.569 1.967) 5.157 5.092 ( -0.489 2.115 1.409) 2.588 5.134 ( 4.664 -5.047 3.828) 7.866 5.315 ( 9.134 -4.591 2.228) 10.463 5.323 ( 1.132 -2.005 -3.318) 4.038 5.413 ( -0.091 -8.842 3.043) 9.351 5.428 ( -0.457 -4.359 1.499) 4.632 5.524 ( 0.504 -10.651 -4.026) 11.398 5.615 ( -3.496 -8.249 3.943) 9.789 5.745 ( -5.139 -10.094 -0.295) 11.330 6.003 ( 0.367 3.861 -1.207) 4.062 6.040 ( -0.932 4.675 -0.584) 4.802 6.071 ( -0.127 0.093 -2.588) 2.593 6.131 ( -1.266 -0.021 -3.635) 3.849 6.259 ( 5.556 13.319 0.830) 14.456 6.282 ( 4.112 12.942 0.351) 13.585 6.347 ( -0.620 9.654 1.324) 9.764 6.398 ( -0.099 6.054 0.577) 6.082 6.638 ( 1.312 -3.933 0.496) 4.176 6.688 ( 2.659 -4.736 -1.499) 5.635 6.816 ( -2.240 3.676 0.555) 4.340 6.855 ( 0.636 0.364 -1.283) 1.478 6.894 ( 2.737 4.784 0.434) 5.528 6.911 ( -0.471 5.766 0.036) 5.785 6.996 ( -1.209 -0.313 0.441) 1.324 7.010 ( -1.690 -0.381 -0.089) 1.735 7.597 ( 0.654 3.440 0.883) 3.611 7.629 ( 0.255 3.061 -0.372) 3.094 7.660 ( -1.443 4.156 0.985) 4.508 7.706 ( -1.197 3.658 0.029) 3.849 7.716 ( 1.980 1.186 -0.061) 2.309 7.741 ( 1.911 0.154 -0.995) 2.160 7.770 ( -0.161 -1.368 -1.487) 2.026 7.801 ( -0.038 -0.989 -1.719) 1.984 7.835 ( 3.546 -1.425 2.638) 4.644 7.940 ( 0.747 -4.624 -2.166) 5.161 7.999 ( -1.647 -3.177 1.112) 3.747 8.004 ( -1.746 -3.014 0.706) 3.554 8.647 ( 0.077 0.608 0.040) 0.614 8.677 ( -0.539 -1.131 -1.201) 1.736 8.706 ( -1.128 -2.040 0.457) 2.375 8.722 ( -1.873 -3.165 -0.253) 3.686 8.841 ( -0.072 0.067 1.327) 1.331 8.865 ( -0.589 -0.415 0.014) 0.721 8.903 ( 1.290 -3.484 0.481) 3.746 8.932 ( -0.251 -3.253 -0.456) 3.294 9.296 ( 1.753 2.835 0.914) 3.456 9.344 ( 2.610 0.978 -1.311) 3.081 9.417 ( -1.888 1.700 2.318) 3.439 9.513 ( -2.823 -2.783 -1.931) 4.410 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -3.238 3.380 5.437) 7.175 2.131 ( 3.238 3.380 5.437) 7.175 2.286 ( -1.272 -3.351 8.198) 8.947 2.286 ( 1.272 -3.351 8.198) 8.947 2.368 ( -3.861 8.084 -1.426) 9.072 2.368 ( 3.861 8.084 -1.426) 9.072 2.487 ( -7.259 3.616 -0.128) 8.111 2.487 ( 7.259 3.616 -0.128) 8.111 2.659 ( -2.142 6.414 -8.611) 10.949 2.659 ( 2.142 6.414 -8.611) 10.949 2.803 ( -0.436 1.517 -6.331) 6.525 2.803 ( 0.436 1.517 -6.331) 6.525 3.481 ( -2.401 10.161 3.018) 10.869 3.481 ( 2.401 10.161 3.018) 10.869 3.658 ( -5.118 5.343 0.757) 7.437 3.658 ( 5.118 5.343 0.757) 7.437 3.726 ( -6.742 2.556 1.164) 7.303 3.726 ( 6.742 2.556 1.164) 7.303 3.912 ( -2.822 -2.643 -0.698) 3.929 3.912 ( 2.822 -2.643 -0.698) 3.929 4.027 ( -3.312 1.227 -1.581) 3.870 4.027 ( 3.312 1.227 -1.581) 3.870 4.119 ( -3.009 0.078 -2.634) 4.000 4.119 ( 3.009 0.078 -2.634) 4.000 4.246 ( -5.590 1.011 -0.738) 5.728 4.246 ( 5.590 1.011 -0.738) 5.728 4.341 ( -4.791 3.787 2.281) 6.519 4.341 ( 4.791 3.787 2.281) 6.519 4.701 ( -0.152 7.994 0.859) 8.042 4.701 ( 0.152 7.994 0.859) 8.042 4.738 ( -1.568 1.039 3.361) 3.851 4.738 ( 1.568 1.039 3.361) 3.851 4.893 ( -6.023 5.591 -1.534) 8.360 4.893 ( 6.023 5.591 -1.534) 8.360 5.038 ( -3.482 5.838 -0.814) 6.846 5.038 ( 3.482 5.838 -0.814) 6.846 5.252 ( -5.742 -4.506 1.566) 7.465 5.252 ( 5.742 -4.506 1.566) 7.465 5.424 ( -0.918 -5.526 3.973) 6.867 5.424 ( 0.918 -5.526 3.973) 6.867 5.511 ( -3.711 -9.317 -1.942) 10.215 5.511 ( 3.711 -9.317 -1.942) 10.215 5.599 ( -6.046 -10.143 0.864) 11.840 5.599 ( 6.046 -10.143 0.864) 11.840 6.016 ( -1.013 3.525 -1.145) 3.842 6.016 ( 1.013 3.525 -1.145) 3.842 6.092 ( -1.910 -0.379 -4.029) 4.474 6.092 ( 1.910 -0.379 -4.029) 4.474 6.335 ( -1.236 11.841 1.198) 11.966 6.335 ( 1.236 11.841 1.198) 11.966 6.367 ( -3.194 9.903 0.719) 10.430 6.367 ( 3.194 9.903 0.719) 10.430 6.709 ( -3.939 2.202 -0.765) 4.577 6.709 ( 3.939 2.202 -0.765) 4.577 6.788 ( -3.304 1.425 -0.474) 3.629 6.788 ( 3.304 1.425 -0.474) 3.629 6.953 ( -2.711 -2.101 0.554) 3.474 6.953 ( 2.711 -2.101 0.554) 3.474 6.968 ( -2.620 2.490 -0.035) 3.615 6.968 ( 2.620 2.490 -0.035) 3.615 7.623 ( -1.499 4.335 0.945) 4.684 7.623 ( 1.499 4.335 0.945) 4.684 7.664 ( -2.176 3.006 -0.094) 3.712 7.664 ( 2.176 3.006 -0.094) 3.712 7.749 ( -0.942 0.655 0.112) 1.153 7.749 ( 0.942 0.655 0.112) 1.153 7.783 ( -1.222 -2.881 -1.859) 3.640 7.783 ( 1.222 -2.881 -1.859) 3.640 7.924 ( -3.899 -1.728 1.467) 4.510 7.924 ( 3.899 -1.728 1.467) 4.510 7.975 ( -1.356 -4.304 -0.808) 4.585 7.975 ( 1.357 -4.304 -0.808) 4.585 8.658 ( -1.049 -0.333 0.183) 1.116 8.658 ( 1.049 -0.333 0.183) 1.116 8.694 ( -0.371 -1.950 -0.316) 2.010 8.694 ( 0.371 -1.950 -0.316) 2.010 8.850 ( -0.755 0.132 0.639) 0.998 8.850 ( 0.755 0.132 0.639) 0.998 8.922 ( -0.637 -3.374 -0.148) 3.437 8.922 ( 0.637 -3.374 -0.148) 3.437 9.345 ( -2.548 3.133 1.188) 4.209 9.345 ( 2.548 3.133 1.188) 4.209 9.437 ( -3.844 -1.888 -1.180) 4.442 9.437 ( 3.844 -1.888 -1.180) 4.442 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( 0.000 -4.640 8.514) 9.696 2.204 ( 0.000 4.640 8.514) 9.696 2.281 ( 0.000 -1.799 2.040) 2.720 2.281 ( 0.000 1.799 2.040) 2.720 2.443 ( 0.000 -4.511 5.453) 7.077 2.443 ( 0.000 4.511 5.453) 7.077 2.645 ( 0.000 -0.021 -2.463) 2.463 2.645 ( 0.000 0.021 -2.463) 2.463 2.685 ( 0.000 -2.640 -7.660) 8.102 2.685 ( 0.000 2.640 -7.660) 8.102 2.796 ( 0.000 -0.172 -5.475) 5.478 2.796 ( 0.000 0.172 -5.475) 5.478 3.231 ( 0.000 -6.696 -9.430) 11.565 3.231 ( 0.000 6.696 -9.430) 11.565 3.739 ( 0.000 -8.025 6.940) 10.610 3.739 ( 0.000 8.025 6.940) 10.610 3.741 ( 0.000 -2.667 4.302) 5.062 3.741 ( 0.000 2.667 4.302) 5.062 3.801 ( 0.000 -1.569 2.741) 3.158 3.801 ( 0.000 1.569 2.741) 3.158 4.105 ( 0.000 -1.235 -1.924) 2.286 4.105 ( 0.000 1.235 -1.924) 2.286 4.175 ( 0.000 -2.627 0.394) 2.657 4.175 ( 0.000 2.627 0.394) 2.657 4.526 ( 0.000 -0.492 2.774) 2.818 4.526 ( 0.000 0.492 2.774) 2.818 4.621 ( 0.000 -1.953 -5.386) 5.729 4.621 ( 0.000 1.953 -5.386) 5.729 4.684 ( 0.000 -3.289 1.043) 3.450 4.684 ( 0.000 3.289 1.043) 3.450 4.793 ( 0.000 -7.282 -3.584) 8.116 4.793 ( 0.000 7.282 -3.584) 8.116 4.896 ( 0.000 -3.965 -0.756) 4.037 4.896 ( 0.000 3.965 -0.756) 4.037 5.019 ( 0.000 -0.356 1.407) 1.451 5.019 ( 0.000 0.356 1.407) 1.451 5.144 ( 0.000 -6.027 1.038) 6.115 5.144 ( 0.000 6.027 1.038) 6.115 5.321 ( 0.000 -5.370 0.041) 5.370 5.321 ( 0.000 5.370 0.041) 5.370 5.357 ( 0.000 -6.266 3.496) 7.175 5.357 ( 0.000 6.266 3.496) 7.175 5.615 ( 0.000 -5.883 -0.514) 5.905 5.615 ( 0.000 5.883 -0.514) 5.905 6.062 ( 0.000 -0.882 -1.001) 1.334 6.062 ( 0.000 0.882 -1.001) 1.334 6.143 ( 0.000 -2.089 -1.849) 2.790 6.143 ( 0.000 2.089 -1.849) 2.790 6.372 ( 0.000 -1.468 1.147) 1.862 6.372 ( 0.000 1.468 1.147) 1.862 6.465 ( 0.000 -7.417 2.088) 7.705 6.465 ( 0.000 7.417 2.088) 7.705 6.524 ( 0.000 -6.887 -0.936) 6.950 6.524 ( 0.000 6.887 -0.936) 6.950 6.865 ( 0.000 -0.846 -0.961) 1.281 6.865 ( 0.000 0.846 -0.961) 1.281 6.941 ( 0.000 -1.832 1.274) 2.232 6.941 ( 0.000 1.832 1.274) 2.232 7.066 ( 0.000 -0.694 -1.323) 1.494 7.066 ( 0.000 0.694 -1.323) 1.494 7.633 ( 0.000 -1.729 0.477) 1.794 7.633 ( 0.000 1.729 0.477) 1.794 7.712 ( 0.000 -0.967 -1.114) 1.476 7.712 ( 0.000 0.968 -1.114) 1.476 7.745 ( 0.000 -0.454 -1.119) 1.207 7.745 ( 0.000 0.454 -1.119) 1.207 7.781 ( 0.000 -0.905 -0.455) 1.013 7.781 ( 0.000 0.905 -0.455) 1.013 7.837 ( 0.000 -4.136 0.179) 4.140 7.837 ( 0.000 4.136 0.179) 4.140 7.978 ( 0.000 -1.352 1.977) 2.395 7.978 ( 0.000 1.352 1.977) 2.395 8.663 ( 0.000 -0.664 -1.159) 1.336 8.663 ( 0.000 0.664 -1.159) 1.336 8.700 ( 0.000 -0.529 0.153) 0.551 8.700 ( 0.000 0.529 0.153) 0.551 8.844 ( 0.000 -0.381 1.400) 1.451 8.844 ( 0.000 0.381 1.400) 1.451 8.883 ( 0.000 -1.678 -0.370) 1.718 8.883 ( 0.000 1.678 -0.370) 1.718 9.313 ( 0.000 -0.841 0.023) 0.841 9.313 ( 0.000 0.841 0.023) 0.841 9.488 ( 0.000 -2.454 -0.111) 2.457 9.488 ( 0.000 2.454 -0.111) 2.457 ======================= Grid point 97 (41/63) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -0.579 -4.030 8.643) 9.554 2.196 ( -0.579 4.030 8.643) 9.554 2.274 ( -3.154 -1.600 5.660) 6.674 2.274 ( -3.154 1.600 5.660) 6.674 2.387 ( 1.133 -0.302 1.620) 2.000 2.387 ( 1.133 0.302 1.620) 2.000 2.614 ( -4.766 -3.590 -5.577) 8.167 2.614 ( -4.766 3.590 -5.577) 8.167 2.720 ( 2.924 -4.408 -6.679) 8.520 2.720 ( 2.924 4.408 -6.679) 8.520 2.805 ( -0.261 -1.494 -6.018) 6.206 2.805 ( -0.261 1.494 -6.018) 6.206 3.376 ( 12.914 -5.184 -5.646) 15.018 3.376 ( 12.914 5.184 -5.646) 15.018 3.721 ( -1.137 -3.428 5.031) 6.193 3.721 ( -1.137 3.428 5.031) 6.193 3.763 ( 1.484 -1.379 4.843) 5.250 3.763 ( 1.484 1.379 4.843) 5.250 3.829 ( 1.873 -3.068 1.752) 3.998 3.829 ( 1.873 3.068 1.752) 3.998 4.069 ( -2.864 -2.133 -2.646) 4.445 4.069 ( -2.864 2.133 -2.646) 4.445 4.179 ( 0.220 -4.082 1.872) 4.496 4.179 ( 0.220 4.082 1.872) 4.496 4.405 ( -11.327 -1.522 -3.112) 11.845 4.405 ( -11.327 1.522 -3.112) 11.845 4.485 ( -9.223 -2.926 1.383) 9.774 4.485 ( -9.223 2.926 1.383) 9.774 4.717 ( 3.559 -1.529 0.796) 3.955 4.717 ( 3.559 1.529 0.796) 3.955 4.805 ( 0.568 -0.908 -2.177) 2.426 4.805 ( 0.568 0.908 -2.177) 2.426 4.927 ( 3.369 -8.255 -0.149) 8.917 4.927 ( 3.369 8.255 -0.149) 8.917 5.044 ( 1.434 -1.205 0.496) 1.937 5.044 ( 1.434 1.205 0.496) 1.937 5.211 ( 4.537 -7.902 2.121) 9.355 5.211 ( 4.537 7.902 2.121) 9.355 5.299 ( -2.078 -1.089 1.059) 2.574 5.299 ( -2.078 1.089 1.059) 2.574 5.372 ( 1.714 -0.768 1.064) 2.158 5.372 ( 1.714 0.768 1.064) 2.158 5.558 ( -5.058 -5.979 -0.179) 7.834 5.558 ( -5.058 5.979 -0.179) 7.834 6.060 ( -0.264 -1.566 -2.185) 2.702 6.060 ( -0.264 1.566 -2.185) 2.702 6.113 ( -1.997 -2.041 -2.191) 3.599 6.113 ( -1.997 2.041 -2.191) 3.599 6.430 ( 2.597 -2.224 2.485) 4.227 6.430 ( 2.597 2.224 2.485) 4.227 6.479 ( 0.206 -6.243 0.831) 6.301 6.479 ( 0.206 6.243 0.831) 6.301 6.578 ( 7.258 -5.329 -1.150) 9.077 6.578 ( 7.258 5.329 -1.150) 9.077 6.871 ( -0.732 -0.587 -1.643) 1.892 6.871 ( -0.732 0.587 -1.643) 1.892 6.952 ( 0.921 -1.703 1.916) 2.724 6.952 ( 0.921 1.703 1.916) 2.724 7.030 ( -2.779 -2.046 -0.665) 3.514 7.030 ( -2.779 2.046 -0.665) 3.514 7.642 ( 1.104 -1.377 0.646) 1.880 7.642 ( 1.104 1.377 0.646) 1.880 7.719 ( -1.136 -1.610 -0.522) 2.038 7.719 ( -1.136 1.610 -0.522) 2.038 7.733 ( 0.506 -0.557 -1.703) 1.862 7.733 ( 0.506 0.557 -1.703) 1.862 7.773 ( -0.790 -0.929 -1.068) 1.621 7.773 ( -0.790 0.929 -1.068) 1.621 7.862 ( 2.124 -3.161 0.616) 3.858 7.862 ( 2.124 3.161 0.616) 3.858 7.958 ( -1.786 -0.638 1.709) 2.553 7.958 ( -1.786 0.638 1.709) 2.553 8.659 ( -0.159 -0.698 -0.847) 1.109 8.659 ( -0.159 0.698 -0.847) 1.109 8.686 ( -1.150 -0.373 0.133) 1.217 8.686 ( -1.150 0.373 0.133) 1.217 8.853 ( 0.732 -1.399 1.086) 1.916 8.853 ( 0.732 1.399 1.086) 1.916 8.880 ( -0.317 -1.722 -0.125) 1.755 8.880 ( -0.317 1.722 -0.125) 1.755 9.337 ( 2.213 -1.230 -0.027) 2.532 9.337 ( 2.213 1.230 -0.027) 2.532 9.461 ( -2.427 -2.374 -0.126) 3.397 9.461 ( -2.427 2.374 -0.126) 3.398 ======================= Grid point 99 (42/63) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( -1.429 -3.907 7.938) 8.962 2.203 ( 0.907 -3.868 7.938) 8.877 2.203 ( -0.907 3.868 7.938) 8.877 2.203 ( 1.429 3.907 7.938) 8.962 2.489 ( -6.404 -3.151 -1.638) 7.322 2.489 ( -1.230 -0.228 -1.638) 2.061 2.489 ( 1.230 0.228 -1.638) 2.061 2.489 ( 6.404 3.151 -1.638) 7.322 2.774 ( -2.249 -4.117 -8.506) 9.714 2.774 ( 2.117 -4.100 -8.506) 9.677 2.774 ( -2.117 4.100 -8.506) 9.677 2.774 ( 2.249 4.117 -8.506) 9.714 3.646 ( -6.751 -4.813 1.319) 8.395 3.646 ( -2.841 -3.714 1.319) 4.859 3.646 ( 2.841 3.714 1.319) 4.859 3.646 ( 6.751 4.813 1.319) 8.395 3.822 ( -2.339 -5.591 2.227) 6.457 3.822 ( 0.546 -5.474 2.227) 5.935 3.822 ( -0.546 5.474 2.227) 5.935 3.822 ( 2.339 5.591 2.227) 6.457 4.065 ( -5.442 -3.221 -2.667) 6.863 4.065 ( -0.276 -1.729 -2.667) 3.190 4.065 ( 0.276 1.729 -2.667) 3.190 4.065 ( 5.442 3.221 -2.667) 6.863 4.332 ( -4.574 -4.754 1.877) 6.859 4.332 ( 1.672 -4.251 1.877) 4.938 4.332 ( -1.672 4.251 1.877) 4.938 4.332 ( 4.574 4.754 1.877) 6.859 4.789 ( -2.196 -1.921 -0.197) 2.924 4.789 ( 1.065 -1.663 -0.197) 1.985 4.789 ( -1.065 1.663 -0.197) 1.985 4.789 ( 2.196 1.921 -0.197) 2.924 5.014 ( -4.081 -6.920 0.853) 8.079 5.014 ( 3.993 -6.907 0.853) 8.024 5.014 ( -3.993 6.907 0.853) 8.024 5.014 ( 4.081 6.920 0.853) 8.079 5.278 ( -0.916 -6.910 0.049) 6.971 5.278 ( 0.887 -6.909 0.049) 6.966 5.278 ( -0.887 6.909 0.049) 6.966 5.278 ( 0.916 6.910 0.049) 6.971 5.436 ( -4.705 -3.341 1.519) 5.967 5.436 ( -0.339 -2.379 1.519) 2.843 5.436 ( 0.339 2.379 1.519) 2.843 5.436 ( 4.705 3.341 1.519) 5.967 6.072 ( -1.483 -1.694 -2.793) 3.587 6.072 ( 1.003 -1.603 -2.793) 3.373 6.072 ( -1.003 1.603 -2.793) 3.373 6.072 ( 1.483 1.694 -2.793) 3.587 6.465 ( -1.101 -0.961 1.086) 1.821 6.465 ( 0.502 -0.826 1.086) 1.454 6.465 ( -0.502 0.827 1.086) 1.454 6.465 ( 1.101 0.961 1.086) 1.821 6.770 ( -8.034 -3.017 -1.124) 8.655 6.770 ( -5.387 -0.469 -1.124) 5.523 6.770 ( 5.387 0.469 -1.124) 5.523 6.770 ( 8.034 3.017 -1.124) 8.655 6.983 ( -1.798 -2.760 0.884) 3.411 6.983 ( 1.786 -2.759 0.884) 3.403 6.983 ( -1.786 2.759 0.884) 3.403 6.983 ( 1.798 2.761 0.884) 3.411 7.678 ( -2.121 -1.553 0.342) 2.651 7.678 ( 1.784 -1.443 0.342) 2.320 7.678 ( -1.784 1.443 0.342) 2.320 7.678 ( 2.121 1.553 0.342) 2.651 7.753 ( -0.757 -0.718 -1.721) 2.012 7.753 ( -0.202 -0.618 -1.721) 1.839 7.753 ( 0.202 0.618 -1.721) 1.840 7.753 ( 0.758 0.718 -1.721) 2.012 7.912 ( -2.409 -1.276 1.094) 2.937 7.912 ( 0.166 -0.430 1.094) 1.187 7.912 ( -0.166 0.430 1.094) 1.187 7.912 ( 2.409 1.276 1.094) 2.937 8.664 ( -0.530 -0.915 -0.213) 1.078 8.664 ( 0.141 -0.878 -0.213) 0.914 8.664 ( -0.141 0.878 -0.213) 0.914 8.664 ( 0.530 0.915 -0.213) 1.078 8.869 ( -0.692 -1.784 0.451) 1.966 8.869 ( 0.679 -1.783 0.451) 1.960 8.869 ( -0.679 1.783 0.451) 1.960 8.869 ( 0.692 1.784 0.451) 1.966 9.398 ( -3.189 -2.104 -0.109) 3.823 9.398 ( 1.047 -1.470 -0.109) 1.808 9.398 ( -1.047 1.470 -0.109) 1.808 9.398 ( 3.189 2.105 -0.109) 3.823 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 0.000 -25.022) 25.022 1.108 ( 0.000 0.000 25.022) 25.022 1.230 ( 0.000 0.000 -29.663) 29.663 1.230 ( 0.000 0.000 29.663) 29.663 1.689 ( 0.000 0.000 -38.495) 38.495 1.689 ( 0.000 0.000 38.495) 38.495 1.930 ( 0.000 0.000 -0.730) 0.730 1.930 ( 0.000 0.000 0.730) 0.730 2.079 ( 0.000 0.000 -5.148) 5.148 2.079 ( 0.000 0.000 5.148) 5.148 2.455 ( 0.000 0.000 -2.599) 2.599 2.455 ( 0.000 0.000 2.599) 2.599 2.774 ( 0.000 0.000 -1.415) 1.415 2.774 ( 0.000 0.000 1.415) 1.415 2.969 ( 0.000 0.000 -4.683) 4.683 2.969 ( 0.000 0.000 4.683) 4.683 3.183 ( 0.000 0.000 -9.419) 9.419 3.183 ( 0.000 0.000 9.419) 9.419 3.344 ( 0.000 0.000 -4.536) 4.536 3.344 ( 0.000 0.000 4.536) 4.536 3.369 ( 0.000 0.000 -0.339) 0.339 3.369 ( 0.000 0.000 0.339) 0.339 3.665 ( 0.000 0.000 -6.560) 6.560 3.665 ( 0.000 0.000 6.560) 6.560 3.907 ( 0.000 0.000 -7.261) 7.261 3.907 ( 0.000 0.000 7.261) 7.261 4.072 ( 0.000 0.000 -0.884) 0.884 4.072 ( 0.000 0.000 0.884) 0.884 4.159 ( 0.000 0.000 -11.526) 11.526 4.159 ( 0.000 0.000 11.526) 11.526 4.480 ( 0.000 0.000 -0.175) 0.175 4.480 ( 0.000 0.000 0.175) 0.175 4.672 ( 0.000 0.000 -5.818) 5.818 4.672 ( 0.000 0.000 5.818) 5.818 4.727 ( 0.000 0.000 -0.027) 0.027 4.727 ( 0.000 0.000 0.027) 0.027 4.906 ( 0.000 0.000 -0.195) 0.195 4.906 ( 0.000 0.000 0.195) 0.195 4.950 ( 0.000 0.000 -1.779) 1.779 4.950 ( 0.000 0.000 1.779) 1.779 5.135 ( 0.000 0.000 -4.273) 4.273 5.135 ( 0.000 0.000 4.273) 4.273 5.691 ( 0.000 0.000 -10.642) 10.642 5.691 ( 0.000 0.000 10.642) 10.642 5.902 ( 0.000 0.000 -18.299) 18.299 5.902 ( 0.000 0.000 18.299) 18.299 6.398 ( 0.000 0.000 -1.410) 1.410 6.398 ( 0.000 0.000 1.410) 1.410 6.422 ( 0.000 0.000 -0.893) 0.893 6.422 ( 0.000 0.000 0.893) 0.893 6.499 ( 0.000 0.000 -4.251) 4.251 6.499 ( 0.000 0.000 4.251) 4.251 6.670 ( 0.000 0.000 -0.570) 0.570 6.670 ( 0.000 0.000 0.570) 0.570 6.878 ( 0.000 0.000 -6.387) 6.387 6.878 ( 0.000 0.000 6.387) 6.387 6.995 ( 0.000 0.000 -0.518) 0.518 6.995 ( 0.000 0.000 0.518) 0.518 7.132 ( 0.000 0.000 -3.998) 3.998 7.132 ( 0.000 0.000 3.998) 3.998 7.181 ( 0.000 0.000 -1.365) 1.365 7.181 ( 0.000 0.000 1.365) 1.365 7.284 ( 0.000 0.000 -0.863) 0.863 7.284 ( 0.000 0.000 0.863) 0.863 7.487 ( 0.000 0.000 -0.376) 0.376 7.487 ( 0.000 0.000 0.376) 0.376 7.911 ( 0.000 0.000 -3.444) 3.444 7.911 ( 0.000 0.000 3.444) 3.444 8.160 ( 0.000 0.000 -9.506) 9.506 8.160 ( 0.000 0.000 9.506) 9.506 8.283 ( 0.000 0.000 -0.609) 0.609 8.283 ( 0.000 0.000 0.609) 0.609 8.384 ( 0.000 0.000 -0.802) 0.802 8.384 ( 0.000 0.000 0.802) 0.802 8.552 ( 0.000 0.000 -3.040) 3.040 8.552 ( 0.000 0.000 3.040) 3.040 8.654 ( 0.000 0.000 -2.777) 2.777 8.654 ( 0.000 0.000 2.777) 2.777 9.481 ( 0.000 0.000 -1.329) 1.329 9.481 ( 0.000 0.000 1.329) 1.329 9.518 ( 0.000 0.000 -0.771) 0.771 9.518 ( 0.000 0.000 0.771) 0.771 9.623 ( 0.000 0.000 -3.664) 3.664 9.623 ( 0.000 0.000 3.664) 3.664 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 3.957 0.000 -23.695) 24.023 1.091 ( 3.957 0.000 23.695) 24.023 1.363 ( 11.619 0.000 -24.985) 27.555 1.363 ( 11.619 0.000 24.985) 27.555 1.702 ( -14.598 0.000 -6.852) 16.126 1.702 ( -14.598 0.000 6.852) 16.126 1.898 ( 9.642 0.000 -20.447) 22.607 1.898 ( 9.642 0.000 20.447) 22.607 1.962 ( -10.455 0.000 -9.037) 13.819 1.962 ( -10.455 0.000 9.037) 13.819 2.521 ( 1.882 0.000 -2.422) 3.067 2.521 ( 1.882 0.000 2.422) 3.067 2.840 ( 8.344 0.000 -1.842) 8.545 2.840 ( 8.344 0.000 1.842) 8.545 3.072 ( 8.821 0.000 -2.755) 9.242 3.072 ( 8.821 0.000 2.755) 9.242 3.174 ( -0.503 0.000 -6.484) 6.504 3.174 ( -0.503 0.000 6.484) 6.504 3.337 ( -0.849 0.000 -1.227) 1.492 3.337 ( -0.849 0.000 1.227) 1.492 3.365 ( -0.393 0.000 -0.745) 0.842 3.365 ( -0.393 0.000 0.745) 0.842 3.741 ( 6.408 0.000 -5.438) 8.404 3.741 ( 6.408 0.000 5.438) 8.404 3.766 ( -7.732 0.000 -8.629) 11.586 3.766 ( -7.732 0.000 8.629) 11.586 4.023 ( -4.557 0.000 -1.567) 4.819 4.023 ( -4.557 0.000 1.567) 4.819 4.183 ( -3.653 0.000 -5.742) 6.806 4.183 ( -3.653 0.000 5.742) 6.806 4.451 ( -7.845 0.000 -4.590) 9.089 4.451 ( -7.845 0.000 4.590) 9.089 4.673 ( -4.868 0.000 -4.185) 6.419 4.673 ( -4.868 0.000 4.185) 6.419 4.676 ( 0.314 0.000 -4.112) 4.124 4.676 ( 0.314 0.000 4.112) 4.124 4.783 ( -1.433 0.000 -3.161) 3.471 4.783 ( -1.433 0.000 3.161) 3.471 4.907 ( 0.041 0.000 -0.232) 0.236 4.907 ( 0.041 0.000 0.232) 0.236 5.130 ( -0.647 0.000 -10.273) 10.293 5.130 ( -0.647 0.000 10.273) 10.293 5.620 ( -5.740 0.000 -7.059) 9.098 5.620 ( -5.740 0.000 7.059) 9.098 6.077 ( 7.099 0.000 -8.548) 11.111 6.077 ( 7.099 0.000 8.548) 11.111 6.411 ( -0.599 0.000 -1.725) 1.826 6.411 ( -0.599 0.000 1.725) 1.826 6.452 ( 2.732 0.000 -0.964) 2.897 6.452 ( 2.732 0.000 0.964) 2.897 6.519 ( 6.831 0.000 -1.021) 6.907 6.519 ( 6.831 0.000 1.021) 6.907 6.622 ( -3.972 0.000 -0.917) 4.076 6.622 ( -3.972 0.000 0.917) 4.076 6.787 ( -7.247 0.000 -10.040) 12.382 6.787 ( -7.247 0.000 10.040) 12.382 7.028 ( 2.538 0.000 -1.588) 2.994 7.028 ( 2.538 0.000 1.588) 2.994 7.030 ( 2.715 0.000 -0.925) 2.868 7.030 ( 2.715 0.000 0.925) 2.868 7.165 ( -1.428 0.000 -1.267) 1.909 7.165 ( -1.428 0.000 1.267) 1.909 7.369 ( -5.773 0.000 -5.818) 8.196 7.369 ( -5.773 0.000 5.818) 8.196 7.516 ( 4.468 0.000 -5.550) 7.125 7.516 ( 4.468 0.000 5.550) 7.125 7.933 ( 1.506 0.000 -0.577) 1.613 7.933 ( 1.506 0.000 0.577) 1.613 8.207 ( 4.286 0.000 -9.186) 10.137 8.207 ( 4.286 0.000 9.186) 10.137 8.285 ( 0.145 0.000 -0.451) 0.473 8.285 ( 0.145 0.000 0.451) 0.473 8.382 ( -0.130 0.000 -0.587) 0.601 8.382 ( -0.130 0.000 0.587) 0.601 8.488 ( -4.929 0.000 -4.183) 6.465 8.488 ( -4.929 0.000 4.183) 6.465 8.766 ( 8.344 0.000 -2.120) 8.609 8.766 ( 8.344 0.000 2.120) 8.609 9.329 ( -8.532 0.000 -3.745) 9.318 9.329 ( -8.532 0.000 3.745) 9.318 9.598 ( 3.118 0.000 -3.506) 4.692 9.598 ( 3.118 0.000 3.506) 4.692 9.682 ( 3.495 0.000 -5.507) 6.522 9.682 ( 3.495 0.000 5.507) 6.522 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -0.000 0.000 -0.000) 0.000 1.302 ( 0.000 0.000 -0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.610 ( -0.000 0.000 -0.000) 0.000 1.610 ( -0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 -0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 -0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 -0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 -0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.660 ( -0.000 0.000 -0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.887 ( -0.000 0.000 -0.000) 0.000 3.887 ( -0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 -0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 -0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 -0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 0.000 -0.000) 0.000 4.681 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 -0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 4.907 ( 0.000 0.000 -0.000) 0.000 4.907 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 6.127 ( -0.000 0.000 0.000) 0.000 6.127 ( 0.000 0.000 0.000) 0.000 6.394 ( 0.000 0.000 -0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.527 ( 0.000 0.000 -0.000) 0.000 6.527 ( 0.000 0.000 0.000) 0.000 6.532 ( -0.000 0.000 -0.000) 0.000 6.532 ( -0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 6.769 ( 0.000 0.000 -0.000) 0.000 6.769 ( -0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 -0.000) 0.000 7.072 ( 0.000 0.000 0.000) 0.000 7.080 ( 0.000 0.000 0.000) 0.000 7.080 ( 0.000 0.000 0.000) 0.000 7.138 ( 0.000 0.000 -0.000) 0.000 7.138 ( 0.000 0.000 0.000) 0.000 7.250 ( 0.000 0.000 -0.000) 0.000 7.250 ( 0.000 0.000 0.000) 0.000 7.554 ( 0.000 0.000 0.000) 0.000 7.554 ( 0.000 0.000 0.000) 0.000 7.952 ( 0.000 0.000 0.000) 0.000 7.952 ( 0.000 0.000 0.000) 0.000 8.287 ( 0.000 0.000 -0.000) 0.000 8.287 ( 0.000 0.000 0.000) 0.000 8.293 ( 0.000 0.000 -0.000) 0.000 8.293 ( 0.000 0.000 0.000) 0.000 8.380 ( 0.000 0.000 -0.000) 0.000 8.380 ( 0.000 0.000 0.000) 0.000 8.397 ( 0.000 0.000 0.000) 0.000 8.397 ( 0.000 0.000 0.000) 0.000 8.893 ( 0.000 0.000 0.000) 0.000 8.893 ( 0.000 0.000 0.000) 0.000 9.206 ( 0.000 0.000 0.000) 0.000 9.206 ( 0.000 0.000 0.000) 0.000 9.635 ( 0.000 0.000 0.000) 0.000 9.635 ( 0.000 0.000 0.000) 0.000 9.720 ( 0.000 0.000 -0.000) 0.000 9.720 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.000 1.768 -25.707) 25.767 1.169 ( 0.000 1.768 25.707) 25.767 1.244 ( 0.000 12.524 -18.404) 22.261 1.244 ( 0.000 12.524 18.404) 22.261 1.939 ( 0.000 2.601 -0.766) 2.712 1.939 ( 0.000 2.601 0.766) 2.712 2.069 ( 0.000 26.513 -25.571) 36.835 2.069 ( 0.000 26.513 25.571) 36.835 2.199 ( 0.000 10.358 -5.472) 11.714 2.199 ( 0.000 10.358 5.472) 11.714 2.460 ( 0.000 0.167 -2.747) 2.752 2.460 ( 0.000 0.167 2.747) 2.752 2.696 ( 0.000 -4.518 -1.332) 4.710 2.696 ( 0.000 -4.518 1.332) 4.710 2.991 ( 0.000 3.724 -4.207) 5.619 2.991 ( 0.000 3.724 4.207) 5.619 3.210 ( 0.000 1.911 -9.201) 9.397 3.210 ( 0.000 1.911 9.201) 9.397 3.323 ( 0.000 1.256 -4.028) 4.220 3.323 ( 0.000 1.256 4.028) 4.220 3.585 ( 0.000 16.577 -1.723) 16.666 3.585 ( 0.000 16.577 1.723) 16.666 3.711 ( 0.000 3.610 -9.623) 10.277 3.711 ( 0.000 3.610 9.623) 10.277 3.944 ( 0.000 3.818 -2.638) 4.641 3.944 ( 0.000 3.818 2.638) 4.641 4.159 ( 0.000 4.690 -6.588) 8.087 4.159 ( 0.000 4.690 6.588) 8.087 4.175 ( 0.000 4.782 -6.446) 8.026 4.175 ( 0.000 4.782 6.446) 8.026 4.466 ( 0.000 -1.422 -0.391) 1.474 4.466 ( 0.000 -1.422 0.391) 1.474 4.557 ( 0.000 -6.156 -4.331) 7.527 4.557 ( 0.000 -6.156 4.331) 7.527 4.774 ( 0.000 2.399 -0.293) 2.417 4.774 ( 0.000 2.399 0.293) 2.417 4.852 ( 0.000 -1.926 -1.068) 2.202 4.852 ( 0.000 -1.926 1.068) 2.202 5.099 ( 0.000 5.151 -13.448) 14.401 5.099 ( 0.000 5.151 13.448) 14.401 5.162 ( 0.000 7.393 -5.899) 9.458 5.162 ( 0.000 7.393 5.899) 9.458 5.701 ( 0.000 1.207 -9.543) 9.619 5.701 ( 0.000 1.207 9.543) 9.619 5.857 ( 0.000 -2.588 -14.405) 14.636 5.857 ( 0.000 -2.588 14.405) 14.636 6.311 ( 0.000 -6.222 -0.487) 6.241 6.311 ( 0.000 -6.222 0.487) 6.241 6.367 ( 0.000 -4.466 -1.634) 4.755 6.367 ( 0.000 -4.466 1.634) 4.755 6.554 ( 0.000 0.038 -2.177) 2.177 6.554 ( 0.000 0.038 2.177) 2.177 6.713 ( 0.000 0.955 -1.616) 1.877 6.713 ( 0.000 0.955 1.616) 1.877 6.811 ( 0.000 1.600 -4.121) 4.421 6.811 ( 0.000 1.600 4.121) 4.421 6.959 ( 0.000 -2.590 -1.249) 2.875 6.959 ( 0.000 -2.590 1.249) 2.875 7.115 ( 0.000 8.841 -0.586) 8.861 7.115 ( 0.000 8.841 0.586) 8.861 7.251 ( 0.000 -2.834 -1.005) 3.007 7.251 ( 0.000 -2.834 1.005) 3.007 7.356 ( 0.000 -0.322 -3.102) 3.119 7.356 ( 0.000 -0.322 3.102) 3.119 7.516 ( 0.000 4.096 -0.487) 4.124 7.516 ( 0.000 4.096 0.487) 4.124 7.835 ( 0.000 -3.870 -2.122) 4.413 7.835 ( 0.000 -3.870 2.122) 4.413 8.118 ( 0.000 -2.190 -6.617) 6.970 8.118 ( 0.000 -2.190 6.617) 6.970 8.307 ( 0.000 -4.787 -3.802) 6.113 8.307 ( 0.000 -4.787 3.802) 6.113 8.502 ( 0.000 12.000 -0.671) 12.019 8.502 ( 0.000 12.000 0.671) 12.019 8.647 ( 0.000 -0.068 -1.448) 1.450 8.647 ( 0.000 -0.068 1.448) 1.450 8.682 ( 0.000 10.198 -1.384) 10.291 8.682 ( 0.000 10.198 1.384) 10.291 9.414 ( 0.000 -6.543 -3.921) 7.628 9.414 ( 0.000 -6.543 3.921) 7.628 9.457 ( 0.000 -5.845 -1.846) 6.130 9.457 ( 0.000 -5.845 1.846) 6.130 9.601 ( 0.000 -1.448 -5.983) 6.156 9.601 ( 0.000 -1.448 5.983) 6.156 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 4.522 9.804 -19.004) 21.857 1.194 ( 4.522 9.804 19.004) 21.857 1.366 ( 10.522 3.651 -22.183) 24.822 1.366 ( 10.522 3.651 22.183) 24.822 1.780 ( -12.784 5.271 -1.528) 13.912 1.780 ( -12.784 5.271 1.528) 13.912 2.018 ( -10.346 10.876 -7.823) 16.927 2.018 ( -10.346 10.876 7.823) 16.927 2.199 ( 4.794 19.407 -10.910) 22.773 2.199 ( 4.794 19.407 10.910) 22.773 2.507 ( 1.889 -0.396 -2.543) 3.193 2.507 ( 1.889 -0.396 2.543) 3.193 2.795 ( 8.190 -2.452 -1.442) 8.670 2.795 ( 8.190 -2.452 1.442) 8.670 3.064 ( 4.565 0.980 -3.966) 6.126 3.064 ( 4.565 0.980 3.966) 6.126 3.245 ( 5.070 4.819 -6.024) 9.231 3.245 ( 5.070 4.819 6.024) 9.231 3.333 ( 0.735 3.394 -2.283) 4.156 3.333 ( 0.735 3.394 2.283) 4.156 3.569 ( -1.340 15.029 -1.805) 15.196 3.569 ( -1.340 15.029 1.805) 15.196 3.713 ( -0.333 1.620 -8.942) 9.094 3.713 ( -0.333 1.620 8.942) 9.094 3.904 ( -0.291 8.654 -2.834) 9.111 3.904 ( -0.291 8.654 2.834) 9.111 4.085 ( -4.350 5.496 -2.187) 7.342 4.085 ( -4.350 5.496 2.187) 7.342 4.192 ( -2.990 1.535 -3.551) 4.889 4.192 ( -2.990 1.535 3.551) 4.889 4.461 ( -6.939 1.233 -2.372) 7.436 4.461 ( -6.939 1.233 2.372) 7.436 4.571 ( 3.072 -4.971 -4.440) 7.339 4.571 ( 3.072 -4.971 4.440) 7.339 4.688 ( -6.153 -1.694 -4.316) 7.705 4.688 ( -6.153 -1.694 4.316) 7.705 4.805 ( -0.804 2.494 -2.381) 3.541 4.805 ( -0.804 2.494 2.381) 3.541 4.996 ( -5.637 6.264 -4.226) 9.428 4.996 ( -5.637 6.264 4.226) 9.428 5.158 ( 1.787 4.009 -9.852) 10.785 5.158 ( 1.787 4.009 9.852) 10.785 5.605 ( -5.456 -0.539 -6.343) 8.384 5.605 ( -5.456 -0.539 6.343) 8.384 6.059 ( 7.610 -1.047 -6.811) 10.267 6.059 ( 7.610 -1.047 6.811) 10.267 6.321 ( 0.782 -6.055 -2.018) 6.430 6.321 ( 0.782 -6.055 2.018) 6.430 6.418 ( 6.121 -4.227 -1.222) 7.538 6.418 ( 6.121 -4.227 1.222) 7.538 6.539 ( -0.575 -0.297 -3.898) 3.951 6.539 ( -0.575 -0.297 3.898) 3.951 6.712 ( 0.179 5.785 -1.560) 5.994 6.712 ( 0.179 5.785 1.560) 5.994 6.740 ( -3.776 0.456 -5.245) 6.479 6.740 ( -3.776 0.456 5.245) 6.479 6.979 ( 2.550 -1.752 -0.869) 3.214 6.979 ( 2.550 -1.752 0.869) 3.214 7.158 ( 3.141 8.488 -0.821) 9.088 7.158 ( 3.141 8.488 0.821) 9.088 7.256 ( -2.418 2.340 -1.551) 3.705 7.256 ( -2.418 2.340 1.551) 3.705 7.341 ( -2.141 -1.490 -3.377) 4.267 7.341 ( -2.141 -1.490 3.377) 4.267 7.523 ( 1.121 2.228 -4.250) 4.928 7.523 ( 1.121 2.228 4.250) 4.928 7.819 ( -0.789 -6.713 -0.608) 6.787 7.819 ( -0.789 -6.713 0.608) 6.787 8.165 ( 3.986 -2.848 -7.262) 8.760 8.165 ( 3.986 -2.848 7.262) 8.760 8.305 ( -0.614 -4.757 -4.020) 6.258 8.305 ( -0.614 -4.757 4.020) 6.258 8.481 ( -1.563 11.470 -0.964) 11.616 8.481 ( -1.563 11.470 0.964) 11.616 8.581 ( -3.230 6.114 -2.086) 7.223 8.581 ( -3.230 6.114 2.086) 7.223 8.779 ( 6.012 1.960 -3.343) 7.153 8.779 ( 6.012 1.960 3.343) 7.153 9.274 ( -7.652 -5.218 -3.449) 9.883 9.274 ( -7.652 -5.218 3.449) 9.883 9.555 ( 4.125 -4.935 -5.395) 8.395 9.555 ( 4.125 -4.935 5.395) 8.395 9.626 ( 1.515 -3.982 -7.034) 8.224 9.626 ( 1.515 -3.982 7.034) 8.224 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -0.000 5.676 -0.000) 5.676 1.347 ( 0.000 5.676 0.000) 5.676 1.454 ( 0.000 7.948 0.000) 7.948 1.454 ( 0.000 7.948 0.000) 7.948 1.675 ( 0.000 0.076 -0.000) 0.076 1.675 ( 0.000 0.076 0.000) 0.076 1.782 ( -0.000 13.204 -0.000) 13.204 1.782 ( 0.000 13.204 0.000) 13.204 2.270 ( 0.000 17.400 0.000) 17.400 2.270 ( 0.000 17.400 0.000) 17.400 2.520 ( 0.000 1.108 0.000) 1.108 2.520 ( 0.000 1.108 0.000) 1.108 2.910 ( 0.000 -3.788 0.000) 3.788 2.910 ( 0.000 -3.788 0.000) 3.788 3.090 ( 0.000 -3.230 -0.000) 3.230 3.090 ( 0.000 -3.230 0.000) 3.230 3.321 ( 0.000 10.136 -0.000) 10.136 3.321 ( 0.000 10.136 0.000) 10.136 3.400 ( 0.000 3.492 -0.000) 3.492 3.400 ( 0.000 3.492 0.000) 3.492 3.577 ( 0.000 12.913 0.000) 12.913 3.577 ( 0.000 12.913 0.000) 12.913 3.713 ( -0.000 6.019 -0.000) 6.019 3.713 ( 0.000 6.019 0.000) 6.019 3.918 ( 0.000 1.877 0.000) 1.877 3.918 ( 0.000 1.877 0.000) 1.877 3.974 ( 0.000 8.285 0.000) 8.285 3.974 ( 0.000 8.285 0.000) 8.285 4.094 ( 0.000 9.063 0.000) 9.063 4.094 ( 0.000 9.063 0.000) 9.063 4.391 ( 0.000 -0.308 -0.000) 0.308 4.391 ( 0.000 -0.308 0.000) 0.308 4.519 ( 0.000 -3.511 -0.000) 3.511 4.519 ( 0.000 -3.511 0.000) 3.511 4.677 ( 0.000 -0.468 -0.000) 0.468 4.677 ( 0.000 -0.468 0.000) 0.468 4.852 ( 0.000 -0.861 -0.000) 0.861 4.852 ( 0.000 -0.861 0.000) 0.861 4.920 ( 0.000 1.623 -0.000) 1.623 4.920 ( 0.000 1.623 0.000) 1.623 5.181 ( 0.000 7.078 0.000) 7.078 5.181 ( 0.000 7.078 0.000) 7.078 5.532 ( 0.000 0.089 0.000) 0.089 5.532 ( 0.000 0.089 0.000) 0.089 6.115 ( -0.000 -0.547 0.000) 0.547 6.115 ( 0.000 -0.547 0.000) 0.547 6.323 ( 0.000 -5.633 0.000) 5.633 6.323 ( 0.000 -5.633 0.000) 5.633 6.528 ( 0.000 -3.867 -0.000) 3.867 6.528 ( 0.000 -3.867 0.000) 3.867 6.537 ( 0.000 -1.832 -0.000) 1.832 6.537 ( 0.000 -1.832 0.000) 1.832 6.635 ( 0.000 5.338 -0.000) 5.338 6.635 ( 0.000 5.338 0.000) 5.338 6.808 ( 0.000 5.079 0.000) 5.079 6.808 ( 0.000 5.079 0.000) 5.079 7.015 ( 0.000 -4.537 0.000) 4.537 7.015 ( 0.000 -4.537 0.000) 4.537 7.158 ( 0.000 -2.710 -0.000) 2.710 7.158 ( 0.000 -2.710 0.000) 2.710 7.240 ( 0.000 10.881 0.000) 10.881 7.240 ( 0.000 10.881 0.000) 10.881 7.286 ( 0.000 7.276 0.000) 7.276 7.286 ( 0.000 7.276 0.000) 7.276 7.541 ( 0.000 -0.082 0.000) 0.082 7.541 ( 0.000 -0.082 0.000) 0.082 7.813 ( 0.000 -9.235 0.000) 9.235 7.813 ( 0.000 -9.235 0.000) 9.235 8.247 ( 0.000 -3.426 -0.000) 3.426 8.247 ( 0.000 -3.426 0.000) 3.426 8.268 ( 0.000 -5.448 0.000) 5.448 8.268 ( -0.000 -5.448 0.000) 5.448 8.460 ( 0.000 10.934 0.000) 10.934 8.460 ( 0.000 10.934 0.000) 10.934 8.542 ( 0.000 8.351 -0.000) 8.351 8.542 ( 0.000 8.351 0.000) 8.351 8.868 ( 0.000 -2.115 0.000) 2.115 8.868 ( 0.000 -2.115 0.000) 2.115 9.168 ( 0.000 -3.556 0.000) 3.556 9.168 ( 0.000 -3.556 0.000) 3.556 9.604 ( 0.000 -2.722 0.000) 2.722 9.604 ( 0.000 -2.722 0.000) 2.722 9.640 ( 0.000 -7.180 -0.000) 7.180 9.640 ( 0.000 -7.180 -0.000) 7.180 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 0.000 15.264 -12.421) 19.679 1.356 ( 0.000 15.264 12.421) 19.679 1.583 ( 0.000 19.630 -12.092) 23.055 1.583 ( 0.000 19.630 12.092) 23.055 2.006 ( 0.000 4.509 -2.108) 4.977 2.006 ( 0.000 4.509 2.108) 4.977 2.381 ( 0.000 2.870 -6.908) 7.480 2.381 ( 0.000 2.870 6.908) 7.480 2.480 ( 0.000 5.982 -0.758) 6.030 2.480 ( 0.000 5.982 0.758) 6.030 2.548 ( 0.000 14.886 -4.571) 15.572 2.548 ( 0.000 14.886 4.571) 15.572 2.703 ( 0.000 5.796 -0.550) 5.822 2.703 ( 0.000 5.796 0.550) 5.822 3.144 ( 0.000 8.907 -8.064) 12.015 3.144 ( 0.000 8.907 8.064) 12.015 3.290 ( 0.000 8.925 -0.294) 8.930 3.290 ( 0.000 8.925 0.294) 8.930 3.395 ( 0.000 6.190 -6.835) 9.222 3.395 ( 0.000 6.190 6.835) 9.222 3.802 ( 0.000 6.415 -9.821) 11.730 3.802 ( 0.000 6.415 9.821) 11.730 3.948 ( 0.000 12.202 -6.413) 13.785 3.948 ( 0.000 12.202 6.413) 13.785 4.062 ( 0.000 12.388 -1.742) 12.510 4.062 ( 0.000 12.388 1.742) 12.510 4.227 ( 0.000 3.578 -3.110) 4.741 4.227 ( 0.000 3.578 3.110) 4.741 4.346 ( 0.000 7.666 -0.969) 7.727 4.346 ( 0.000 7.666 0.969) 7.727 4.415 ( 0.000 -1.585 -3.398) 3.749 4.415 ( 0.000 -1.585 3.398) 3.749 4.509 ( 0.000 1.490 -8.722) 8.848 4.509 ( 0.000 1.490 8.722) 8.848 4.815 ( 0.000 1.319 -1.184) 1.773 4.815 ( 0.000 1.319 1.184) 1.773 4.864 ( 0.000 3.884 -1.323) 4.103 4.864 ( 0.000 3.884 1.323) 4.103 5.155 ( 0.000 3.924 -12.402) 13.008 5.155 ( 0.000 3.924 12.402) 13.008 5.392 ( 0.000 11.381 -3.130) 11.803 5.392 ( 0.000 11.381 3.130) 11.803 5.746 ( 0.000 2.919 -7.885) 8.408 5.746 ( 0.000 2.919 7.885) 8.408 5.854 ( 0.000 2.716 -8.176) 8.616 5.854 ( 0.000 2.716 8.176) 8.616 6.172 ( 0.000 -7.319 -0.652) 7.348 6.172 ( 0.000 -7.319 0.652) 7.348 6.274 ( 0.000 -4.325 -1.578) 4.604 6.274 ( 0.000 -4.325 1.578) 4.604 6.466 ( 0.000 -5.817 -6.833) 8.973 6.466 ( 0.000 -5.817 6.833) 8.973 6.658 ( 0.000 -8.066 -1.545) 8.213 6.658 ( 0.000 -8.066 1.545) 8.213 6.876 ( 0.000 4.777 -0.859) 4.854 6.876 ( 0.000 4.777 0.859) 4.854 7.073 ( 0.000 7.116 -1.332) 7.240 7.073 ( 0.000 7.116 1.332) 7.240 7.188 ( 0.000 -1.200 -2.194) 2.501 7.188 ( 0.000 -1.200 2.194) 2.501 7.274 ( 0.000 -4.447 -2.288) 5.001 7.274 ( 0.000 -4.447 2.288) 5.001 7.306 ( 0.000 8.694 -0.592) 8.714 7.306 ( 0.000 8.694 0.592) 8.714 7.544 ( 0.000 -0.862 -3.724) 3.823 7.544 ( 0.000 -0.862 3.724) 3.823 7.805 ( 0.000 0.121 -0.615) 0.627 7.805 ( 0.000 0.121 0.615) 0.627 8.077 ( 0.000 -1.819 -5.323) 5.626 8.077 ( 0.000 -1.819 5.323) 5.626 8.190 ( 0.000 -6.276 -5.299) 8.214 8.190 ( 0.000 -6.276 5.299) 8.214 8.637 ( 0.000 0.862 -2.343) 2.497 8.637 ( 0.000 0.862 2.343) 2.497 8.712 ( 0.000 7.144 -2.848) 7.691 8.712 ( 0.000 7.144 2.848) 7.691 8.890 ( 0.000 9.223 -1.890) 9.415 8.890 ( 0.000 9.223 1.890) 9.415 9.237 ( 0.000 -10.246 -5.161) 11.472 9.237 ( 0.000 -10.246 5.161) 11.472 9.306 ( 0.000 -8.145 -2.049) 8.399 9.306 ( 0.000 -8.145 2.049) 8.399 9.577 ( 0.000 -1.086 -8.281) 8.352 9.577 ( 0.000 -1.086 8.281) 8.352 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 7.104 13.866 -10.764) 18.937 1.442 ( 7.104 13.866 10.764) 18.937 1.575 ( 0.719 16.139 -11.429) 19.789 1.575 ( 0.719 16.139 11.429) 19.789 1.924 ( -6.488 9.001 -0.743) 11.121 1.924 ( -6.488 9.001 0.743) 11.121 2.193 ( -12.218 5.188 -6.630) 14.838 2.193 ( -12.218 5.188 6.630) 14.838 2.541 ( 2.231 6.263 -1.425) 6.800 2.541 ( 2.231 6.263 1.425) 6.800 2.576 ( 2.241 10.498 -2.159) 10.950 2.576 ( 2.241 10.498 2.159) 10.950 2.814 ( 7.153 5.546 -0.652) 9.074 2.814 ( 7.153 5.546 0.652) 9.074 3.120 ( -2.407 4.396 -8.175) 9.589 3.120 ( -2.407 4.396 8.175) 9.589 3.378 ( 7.774 8.396 -5.343) 12.629 3.378 ( 7.774 8.396 5.343) 12.629 3.464 ( 5.756 9.393 -7.677) 13.427 3.464 ( 5.756 9.393 7.677) 13.427 3.762 ( -2.316 6.237 -6.072) 9.007 3.762 ( -2.316 6.237 6.072) 9.007 3.939 ( -1.407 14.149 -3.022) 14.537 3.939 ( -1.407 14.149 3.022) 14.537 4.071 ( -0.052 10.091 -3.506) 10.683 4.071 ( -0.052 10.091 3.506) 10.683 4.206 ( 1.355 4.747 -6.944) 8.519 4.206 ( 1.355 4.747 6.944) 8.519 4.271 ( -6.054 6.220 -1.967) 8.900 4.271 ( -6.054 6.220 1.967) 8.900 4.467 ( 3.283 -0.705 -5.019) 6.038 4.467 ( 3.283 -0.705 5.019) 6.038 4.559 ( -1.216 4.959 -4.635) 6.896 4.559 ( -1.216 4.959 4.635) 6.896 4.660 ( -6.042 0.166 -3.611) 7.041 4.660 ( -6.042 0.166 3.611) 7.041 4.879 ( -1.038 4.717 -3.812) 6.153 4.879 ( -1.038 4.717 3.812) 6.153 5.119 ( -7.946 7.131 -7.939) 13.305 5.119 ( -7.946 7.131 7.939) 13.305 5.314 ( 1.295 10.209 -7.665) 12.832 5.314 ( 1.295 10.209 7.665) 12.832 5.623 ( -5.235 2.285 -3.895) 6.914 5.623 ( -5.235 2.285 3.895) 6.914 6.051 ( 7.083 -0.006 -4.812) 8.563 6.051 ( 7.083 -0.006 4.812) 8.563 6.187 ( 0.749 -7.053 -2.699) 7.589 6.187 ( 0.749 -7.053 2.699) 7.589 6.327 ( 5.671 -4.627 -2.461) 7.722 6.327 ( 5.671 -4.627 2.461) 7.722 6.456 ( -0.857 -6.036 -5.825) 8.432 6.456 ( -0.857 -6.036 5.825) 8.432 6.683 ( 2.832 -6.490 -0.045) 7.081 6.683 ( 2.832 -6.490 0.045) 7.081 6.851 ( -1.344 5.720 -2.080) 6.234 6.851 ( -1.344 5.720 2.080) 6.234 7.052 ( -1.791 6.012 -1.778) 6.520 7.052 ( -1.791 6.012 1.778) 6.520 7.174 ( -4.187 -2.726 -2.403) 5.544 7.174 ( -4.187 -2.726 2.403) 5.544 7.275 ( 4.103 -2.064 -1.845) 4.950 7.275 ( 4.103 -2.064 1.845) 4.950 7.394 ( 4.636 7.368 -0.896) 8.751 7.394 ( 4.636 7.368 0.896) 8.751 7.567 ( 2.072 0.232 -1.540) 2.592 7.567 ( 2.072 0.232 1.540) 2.592 7.758 ( -4.021 1.288 -1.758) 4.574 7.758 ( -4.021 1.288 1.758) 4.574 8.102 ( 2.250 -3.196 -6.527) 7.608 8.102 ( 2.250 -3.196 6.527) 7.608 8.191 ( -0.306 -5.992 -5.431) 8.093 8.191 ( -0.306 -5.992 5.431) 8.093 8.634 ( -0.178 2.392 -3.086) 3.909 8.634 ( -0.178 2.392 3.086) 3.909 8.706 ( -0.219 7.154 -2.507) 7.584 8.706 ( -0.219 7.154 2.507) 7.584 8.864 ( -2.079 5.458 -1.775) 6.104 8.864 ( -2.079 5.458 1.775) 6.104 9.137 ( -5.044 -7.566 -2.572) 9.449 9.137 ( -5.044 -7.566 2.572) 9.449 9.404 ( 5.142 -8.424 -3.823) 10.584 9.404 ( 5.142 -8.424 3.823) 10.584 9.566 ( -1.119 -2.255 -7.172) 7.600 9.566 ( -1.119 -2.255 7.172) 7.600 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 0.000 13.255 -0.000) 13.255 1.544 ( 0.000 13.255 0.000) 13.255 1.621 ( 0.000 8.363 -0.000) 8.363 1.621 ( 0.000 8.363 0.000) 8.363 1.832 ( 0.000 14.317 0.000) 14.317 1.832 ( 0.000 14.317 0.000) 14.317 2.010 ( 0.000 8.346 -0.000) 8.346 2.010 ( 0.000 8.346 0.000) 8.346 2.566 ( 0.000 8.437 0.000) 8.437 2.566 ( 0.000 8.437 0.000) 8.437 2.605 ( 0.000 6.312 -0.000) 6.312 2.605 ( 0.000 6.312 0.000) 6.312 2.908 ( 0.000 5.631 0.000) 5.631 2.908 ( 0.000 5.631 0.000) 5.631 3.073 ( 0.000 1.369 -0.000) 1.369 3.073 ( 0.000 1.369 0.000) 1.369 3.493 ( 0.000 6.734 -0.000) 6.734 3.493 ( 0.000 6.734 0.000) 6.734 3.544 ( -0.000 10.742 -0.000) 10.742 3.544 ( -0.000 10.742 0.000) 10.742 3.773 ( -0.000 4.631 0.000) 4.631 3.773 ( -0.000 4.631 0.000) 4.631 3.905 ( 0.000 11.430 -0.000) 11.430 3.905 ( 0.000 11.430 0.000) 11.430 4.047 ( 0.000 11.839 -0.000) 11.839 4.047 ( 0.000 11.839 0.000) 11.839 4.179 ( 0.000 8.820 0.000) 8.820 4.179 ( 0.000 8.820 0.000) 8.820 4.279 ( 0.000 5.973 -0.000) 5.973 4.279 ( 0.000 5.973 0.000) 5.973 4.418 ( 0.000 4.624 -0.000) 4.624 4.418 ( 0.000 4.624 0.000) 4.624 4.500 ( 0.000 4.689 -0.000) 4.689 4.500 ( 0.000 4.689 0.000) 4.689 4.665 ( 0.000 -0.217 -0.000) 0.217 4.665 ( 0.000 -0.217 0.000) 0.217 4.877 ( 0.000 5.078 -0.000) 5.078 4.877 ( 0.000 5.078 0.000) 5.078 4.990 ( 0.000 5.559 -0.000) 5.559 4.990 ( 0.000 5.559 0.000) 5.559 5.363 ( 0.000 10.434 0.000) 10.434 5.363 ( 0.000 10.434 0.000) 10.434 5.554 ( 0.000 1.975 0.000) 1.975 5.554 ( 0.000 1.975 0.000) 1.975 6.115 ( 0.000 0.175 0.000) 0.175 6.115 ( -0.000 0.175 0.000) 0.175 6.188 ( 0.000 -7.530 -0.000) 7.530 6.188 ( 0.000 -7.530 0.000) 7.530 6.429 ( 0.000 -7.815 -0.000) 7.815 6.429 ( 0.000 -7.815 0.000) 7.815 6.432 ( -0.000 -5.181 -0.000) 5.181 6.432 ( -0.000 -5.181 0.000) 5.181 6.709 ( 0.000 -1.459 -0.000) 1.459 6.709 ( 0.000 -1.459 0.000) 1.459 6.911 ( 0.000 0.694 -0.000) 0.694 6.911 ( -0.000 0.694 0.000) 0.694 6.963 ( 0.000 1.789 0.000) 1.789 6.963 ( 0.000 1.789 0.000) 1.789 7.121 ( 0.000 3.077 -0.000) 3.077 7.121 ( 0.000 3.077 0.000) 3.077 7.341 ( 0.000 -0.472 -0.000) 0.472 7.341 ( 0.000 -0.472 0.000) 0.472 7.434 ( 0.000 3.310 -0.000) 3.310 7.434 ( 0.000 3.310 0.000) 3.310 7.636 ( -0.000 8.315 -0.000) 8.315 7.636 ( -0.000 8.315 0.000) 8.315 7.669 ( 0.000 -2.502 -0.000) 2.502 7.669 ( 0.000 -2.502 0.000) 2.502 8.154 ( 0.000 -5.361 -0.000) 5.361 8.154 ( 0.000 -5.361 0.000) 5.361 8.164 ( -0.000 -4.728 -0.000) 4.728 8.164 ( -0.000 -4.728 0.000) 4.728 8.634 ( 0.000 5.255 -0.000) 5.255 8.634 ( 0.000 5.255 0.000) 5.255 8.708 ( 0.000 7.234 -0.000) 7.234 8.708 ( 0.000 7.234 0.000) 7.234 8.831 ( 0.000 -0.773 0.000) 0.773 8.831 ( 0.000 -0.773 0.000) 0.773 9.078 ( 0.000 -4.699 0.000) 4.699 9.078 ( 0.000 -4.699 0.000) 4.699 9.473 ( 0.000 -8.197 -0.000) 8.197 9.473 ( 0.000 -8.197 0.000) 8.197 9.541 ( -0.000 -3.136 -0.000) 3.136 9.541 ( 0.000 -3.136 0.000) 3.136 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 0.000 18.225 -0.478) 18.232 1.711 ( 0.000 18.225 0.478) 18.232 1.988 ( 0.000 18.880 -5.433) 19.646 1.988 ( 0.000 18.880 5.433) 19.646 2.120 ( 0.000 6.915 -0.900) 6.973 2.120 ( 0.000 6.915 0.900) 6.973 2.400 ( 0.000 1.854 -3.115) 3.625 2.400 ( 0.000 1.854 3.115) 3.625 2.603 ( 0.000 3.545 -1.173) 3.734 2.603 ( 0.000 3.545 1.173) 3.734 2.677 ( 0.000 1.171 -6.355) 6.462 2.677 ( 0.000 1.171 6.355) 6.462 2.860 ( 0.000 7.290 -2.421) 7.682 2.860 ( 0.000 7.290 2.421) 7.682 3.313 ( 0.000 9.791 -11.888) 15.401 3.313 ( 0.000 9.791 11.888) 15.401 3.448 ( 0.000 5.991 -0.105) 5.992 3.448 ( 0.000 5.991 0.105) 5.992 3.650 ( 0.000 14.458 -6.823) 15.987 3.650 ( 0.000 14.458 6.823) 15.987 3.913 ( 0.000 3.400 -8.238) 8.912 3.913 ( 0.000 3.400 8.238) 8.912 4.126 ( 0.000 9.809 -6.993) 12.047 4.126 ( 0.000 9.809 6.993) 12.047 4.246 ( 0.000 -0.677 -3.661) 3.723 4.246 ( 0.000 -0.677 3.661) 3.723 4.359 ( 0.000 5.666 -2.528) 6.204 4.359 ( 0.000 5.666 2.528) 6.204 4.389 ( 0.000 3.921 -1.679) 4.266 4.389 ( 0.000 3.921 1.679) 4.266 4.515 ( 0.000 7.537 -10.520) 12.942 4.515 ( 0.000 7.537 10.520) 12.942 4.684 ( 0.000 16.167 -5.870) 17.199 4.684 ( 0.000 16.167 5.870) 17.199 4.852 ( 0.000 3.785 -4.512) 5.890 4.852 ( 0.000 3.785 4.512) 5.890 4.969 ( 0.000 5.472 -0.311) 5.481 4.969 ( 0.000 5.472 0.311) 5.481 5.291 ( 0.000 8.817 -8.141) 12.001 5.291 ( 0.000 8.817 8.141) 12.001 5.578 ( 0.000 6.297 -0.813) 6.349 5.578 ( 0.000 6.297 0.813) 6.349 5.803 ( 0.000 2.422 -9.601) 9.902 5.803 ( 0.000 2.422 9.601) 9.902 5.919 ( 0.000 0.329 -0.048) 0.333 5.919 ( 0.000 0.329 0.048) 0.333 6.054 ( 0.000 -1.734 -0.611) 1.838 6.054 ( 0.000 -1.734 0.611) 1.838 6.178 ( 0.000 -4.962 -1.532) 5.193 6.178 ( 0.000 -4.962 1.532) 5.193 6.334 ( 0.000 -8.612 -3.320) 9.230 6.334 ( 0.000 -8.612 3.320) 9.230 6.545 ( 0.000 1.029 -0.896) 1.364 6.545 ( 0.000 1.029 0.896) 1.364 6.876 ( 0.000 -4.051 -1.265) 4.244 6.876 ( 0.000 -4.051 1.265) 4.244 7.030 ( 0.000 -7.315 -1.384) 7.445 7.030 ( 0.000 -7.315 1.384) 7.445 7.193 ( 0.000 -3.657 -3.761) 5.246 7.193 ( 0.000 -3.657 3.761) 5.246 7.331 ( 0.000 9.224 -0.785) 9.257 7.331 ( 0.000 9.224 0.785) 9.257 7.458 ( 0.000 7.052 -3.036) 7.678 7.458 ( 0.000 7.052 3.036) 7.678 7.573 ( 0.000 3.962 -3.297) 5.154 7.573 ( 0.000 3.962 3.297) 5.154 7.802 ( 0.000 -0.686 -0.511) 0.855 7.802 ( 0.000 -0.686 0.511) 0.855 8.033 ( 0.000 -3.367 -4.679) 5.765 8.033 ( 0.000 -3.367 4.679) 5.765 8.085 ( 0.000 -2.913 -4.835) 5.644 8.085 ( 0.000 -2.913 4.835) 5.644 8.654 ( 0.000 0.761 -3.072) 3.165 8.654 ( 0.000 0.761 3.072) 3.165 8.814 ( 0.000 2.842 -1.085) 3.042 8.814 ( 0.000 2.842 1.085) 3.042 9.018 ( 0.000 -5.053 -1.003) 5.152 9.018 ( 0.000 -5.053 1.003) 5.152 9.053 ( 0.000 -0.571 -1.022) 1.171 9.053 ( 0.000 -0.571 1.022) 1.171 9.167 ( 0.000 -3.272 -0.482) 3.307 9.167 ( 0.000 -3.272 0.482) 3.307 9.551 ( 0.000 -1.550 -7.880) 8.031 9.551 ( 0.000 -1.550 7.880) 8.031 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 3.169 15.595 -1.951) 16.033 1.746 ( 3.169 15.595 1.951) 16.033 1.931 ( -4.331 17.100 -5.147) 18.375 1.931 ( -4.331 17.100 5.147) 18.375 2.120 ( 0.020 9.390 -2.431) 9.700 2.120 ( 0.020 9.390 2.431) 9.700 2.287 ( -7.758 5.760 -1.595) 9.793 2.287 ( -7.758 5.760 1.595) 9.793 2.606 ( 0.312 0.983 -1.986) 2.238 2.606 ( 0.312 0.983 1.986) 2.238 2.688 ( 0.703 1.288 -5.481) 5.674 2.688 ( 0.703 1.288 5.481) 5.674 2.978 ( 8.127 8.619 -1.543) 11.946 2.978 ( 8.127 8.619 1.543) 11.946 3.270 ( -4.478 10.637 -8.772) 14.497 3.270 ( -4.478 10.637 8.772) 14.497 3.506 ( 5.760 5.167 -4.111) 8.762 3.506 ( 5.760 5.167 4.111) 8.762 3.709 ( 4.931 11.778 -6.473) 14.315 3.709 ( 4.931 11.778 6.473) 14.315 3.866 ( -3.266 3.334 -7.925) 9.197 3.866 ( -3.266 3.334 7.925) 9.197 4.145 ( -0.989 6.902 -5.895) 9.130 4.145 ( -0.989 6.902 5.895) 9.130 4.229 ( 0.109 2.412 -3.797) 4.500 4.229 ( 0.109 2.412 3.797) 4.500 4.306 ( -4.215 5.219 -3.864) 7.741 4.306 ( -4.215 5.219 3.864) 7.741 4.386 ( 0.101 4.612 -4.075) 6.155 4.386 ( 0.101 4.612 4.075) 6.155 4.533 ( 1.604 6.640 -6.930) 9.731 4.533 ( 1.604 6.640 6.930) 9.731 4.701 ( -1.109 6.907 -3.455) 7.802 4.701 ( -1.109 6.907 3.455) 7.802 4.763 ( -4.020 11.758 -3.192) 12.830 4.763 ( -4.020 11.758 3.192) 12.830 5.006 ( 3.570 8.736 -3.625) 10.109 5.006 ( 3.570 8.736 3.625) 10.109 5.305 ( -3.444 10.156 -6.403) 12.491 5.305 ( -3.444 10.156 6.403) 12.491 5.530 ( -0.446 9.791 -5.433) 11.206 5.530 ( -0.446 9.791 5.433) 11.206 5.692 ( -5.305 4.772 -2.551) 7.578 5.692 ( -5.305 4.772 2.551) 7.578 5.996 ( 3.068 -6.460 -2.298) 7.512 5.996 ( 3.068 -6.460 2.298) 7.512 6.090 ( 1.255 -1.161 -2.834) 3.309 6.090 ( 1.255 -1.161 2.834) 3.309 6.209 ( 2.973 -6.984 -1.555) 7.748 6.209 ( 2.973 -6.984 1.555) 7.748 6.319 ( -1.058 -8.019 -1.814) 8.289 6.319 ( -1.058 -8.019 1.814) 8.289 6.595 ( 3.923 0.234 -0.960) 4.046 6.595 ( 3.923 0.234 0.960) 4.046 6.858 ( -1.463 -4.045 -0.788) 4.373 6.858 ( -1.463 -4.045 0.788) 4.373 7.028 ( -0.806 -5.202 -1.204) 5.400 7.028 ( -0.806 -5.202 1.204) 5.400 7.185 ( -0.266 -3.028 -3.127) 4.361 7.185 ( -0.266 -3.028 3.127) 4.361 7.323 ( 1.176 8.167 -1.736) 8.432 7.323 ( 1.176 8.167 1.736) 8.432 7.478 ( -0.717 3.936 -4.423) 5.964 7.478 ( -0.717 3.936 4.423) 5.964 7.635 ( 5.441 5.493 -2.137) 8.021 7.635 ( 5.441 5.493 2.137) 8.021 7.792 ( -0.955 0.757 -0.554) 1.338 7.792 ( -0.955 0.757 0.554) 1.338 8.036 ( 0.519 -3.626 -3.930) 5.372 8.036 ( 0.519 -3.626 3.930) 5.372 8.089 ( 0.095 -3.355 -3.585) 4.911 8.089 ( 0.095 -3.355 3.585) 4.911 8.658 ( 0.648 0.668 -2.141) 2.334 8.658 ( 0.648 0.668 2.141) 2.334 8.811 ( -0.371 2.757 -1.697) 3.259 8.811 ( -0.371 2.757 1.697) 3.259 8.920 ( -6.488 -2.782 -2.803) 7.595 8.920 ( -6.488 -2.782 2.803) 7.595 9.024 ( -1.258 -1.348 -0.869) 2.039 9.024 ( -1.258 -1.348 0.869) 2.039 9.267 ( 5.762 -3.863 -1.850) 7.180 9.267 ( 5.762 -3.863 1.850) 7.180 9.524 ( -2.278 -1.917 -6.637) 7.274 9.524 ( -2.278 -1.917 6.637) 7.274 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -0.000 11.375 -0.000) 11.375 1.822 ( -0.000 11.375 0.000) 11.375 1.845 ( 0.000 15.317 -0.000) 15.317 1.845 ( 0.000 15.317 0.000) 15.317 2.149 ( 0.000 15.044 -0.000) 15.044 2.149 ( 0.000 15.044 0.000) 15.044 2.158 ( -0.000 7.331 -0.000) 7.331 2.158 ( -0.000 7.331 0.000) 7.331 2.611 ( 0.000 -0.920 0.000) 0.920 2.611 ( 0.000 -0.920 0.000) 0.920 2.697 ( 0.000 1.462 -0.000) 1.462 2.697 ( 0.000 1.462 0.000) 1.462 3.132 ( -0.000 14.177 -0.000) 14.177 3.132 ( -0.000 14.177 0.000) 14.177 3.149 ( 0.000 6.445 -0.000) 6.445 3.149 ( 0.000 6.445 0.000) 6.445 3.607 ( 0.000 4.741 -0.000) 4.741 3.607 ( 0.000 4.741 0.000) 4.741 3.766 ( 0.000 8.092 0.000) 8.092 3.766 ( 0.000 8.092 0.000) 8.092 3.840 ( -0.000 4.628 -0.000) 4.628 3.840 ( -0.000 4.628 0.000) 4.628 4.093 ( 0.000 5.004 -0.000) 5.004 4.093 ( 0.000 5.004 0.000) 5.004 4.246 ( -0.000 3.390 -0.000) 3.390 4.246 ( -0.000 3.390 0.000) 3.390 4.255 ( 0.000 1.479 -0.000) 1.479 4.255 ( 0.000 1.479 0.000) 1.479 4.391 ( 0.000 10.484 0.000) 10.484 4.391 ( 0.000 10.484 0.000) 10.484 4.524 ( 0.000 2.451 -0.000) 2.451 4.524 ( 0.000 2.451 0.000) 2.451 4.702 ( 0.000 11.411 -0.000) 11.411 4.702 ( 0.000 11.411 0.000) 11.411 4.718 ( -0.000 5.913 -0.000) 5.913 4.718 ( -0.000 5.913 0.000) 5.913 5.133 ( -0.000 19.745 -0.000) 19.745 5.133 ( -0.000 19.745 0.000) 19.745 5.143 ( 0.000 9.116 -0.000) 9.116 5.143 ( 0.000 9.116 0.000) 9.116 5.592 ( 0.000 11.884 -0.000) 11.884 5.592 ( 0.000 11.884 0.000) 11.884 5.601 ( -0.000 2.259 -0.000) 2.259 5.601 ( -0.000 2.259 0.000) 2.259 6.030 ( 0.000 -7.468 -0.000) 7.468 6.030 ( 0.000 -7.468 0.000) 7.468 6.095 ( 0.000 -2.800 -0.000) 2.800 6.095 ( 0.000 -2.800 0.000) 2.800 6.251 ( 0.000 -9.008 -0.000) 9.008 6.251 ( 0.000 -9.008 0.000) 9.008 6.305 ( 0.000 -7.376 -0.000) 7.376 6.305 ( 0.000 -7.376 0.000) 7.376 6.646 ( 0.000 -1.672 0.000) 1.672 6.646 ( 0.000 -1.672 0.000) 1.672 6.848 ( 0.000 -4.100 0.000) 4.100 6.848 ( 0.000 -4.100 0.000) 4.100 7.000 ( 0.000 -0.953 -0.000) 0.953 7.000 ( 0.000 -0.953 0.000) 0.953 7.186 ( 0.000 -2.522 -0.000) 2.522 7.186 ( 0.000 -2.522 0.000) 2.522 7.367 ( 0.000 4.885 -0.000) 4.885 7.367 ( 0.000 4.885 0.000) 4.885 7.441 ( 0.000 3.660 -0.000) 3.660 7.441 ( 0.000 3.660 0.000) 3.660 7.722 ( -0.000 4.074 -0.000) 4.074 7.722 ( -0.000 4.074 0.000) 4.074 7.766 ( 0.000 3.641 -0.000) 3.641 7.766 ( 0.000 3.641 0.000) 3.641 8.049 ( 0.000 -4.490 -0.000) 4.490 8.049 ( 0.000 -4.490 0.000) 4.490 8.084 ( 0.000 -3.137 -0.000) 3.137 8.084 ( 0.000 -3.137 0.000) 3.137 8.678 ( 0.000 0.213 -0.000) 0.213 8.678 ( 0.000 0.213 0.000) 0.213 8.794 ( 0.000 0.332 -0.000) 0.332 8.794 ( -0.000 0.332 0.000) 0.332 8.843 ( 0.000 1.104 0.000) 1.104 8.843 ( 0.000 1.104 0.000) 1.104 9.008 ( 0.000 -1.641 -0.000) 1.641 9.008 ( 0.000 -1.641 0.000) 1.641 9.344 ( 0.000 -3.949 -0.000) 3.949 9.344 ( 0.000 -3.949 0.000) 3.949 9.485 ( 0.000 -2.321 -0.000) 2.321 9.485 ( 0.000 -2.321 0.000) 2.321 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 0.000 13.457 -3.171) 13.826 2.042 ( 0.000 13.457 3.171) 13.826 2.237 ( 0.000 7.552 -5.368) 9.265 2.237 ( 0.000 7.552 5.368) 9.265 2.332 ( 0.000 9.859 -0.216) 9.862 2.332 ( 0.000 9.859 0.216) 9.862 2.479 ( 0.000 6.099 -0.767) 6.147 2.479 ( 0.000 6.099 0.767) 6.147 2.614 ( 0.000 -1.240 -8.400) 8.491 2.614 ( 0.000 -1.240 8.400) 8.491 2.678 ( 0.000 -0.022 -2.819) 2.819 2.678 ( 0.000 -0.022 2.819) 2.819 2.976 ( 0.000 4.483 -8.485) 9.596 2.976 ( 0.000 4.483 8.485) 9.596 3.540 ( 0.000 11.535 -10.933) 15.892 3.540 ( 0.000 11.535 10.933) 15.892 3.580 ( 0.000 7.103 -2.637) 7.577 3.580 ( 0.000 7.103 2.637) 7.577 3.858 ( 0.000 4.790 -0.493) 4.816 3.858 ( 0.000 4.790 0.493) 4.816 3.987 ( 0.000 5.558 -4.350) 7.058 3.987 ( 0.000 5.558 4.350) 7.058 4.203 ( 0.000 1.286 -4.872) 5.039 4.203 ( 0.000 1.286 4.872) 5.039 4.262 ( 0.000 -2.321 -4.357) 4.937 4.262 ( 0.000 -2.321 4.357) 4.937 4.419 ( 0.000 7.859 -0.957) 7.917 4.419 ( 0.000 7.859 0.957) 7.917 4.527 ( 0.000 6.143 -5.716) 8.392 4.527 ( 0.000 6.143 5.716) 8.392 4.675 ( 0.000 7.595 -7.906) 10.963 4.675 ( 0.000 7.595 7.906) 10.963 4.821 ( 0.000 0.306 -4.067) 4.079 4.821 ( 0.000 0.306 4.067) 4.079 5.050 ( 0.000 5.966 -2.983) 6.670 5.050 ( 0.000 5.966 2.983) 6.670 5.132 ( 0.000 10.445 -1.408) 10.540 5.132 ( 0.000 10.445 1.408) 10.540 5.410 ( 0.000 -0.242 -5.584) 5.589 5.410 ( 0.000 -0.242 5.584) 5.589 5.609 ( 0.000 -2.907 -0.835) 3.024 5.609 ( 0.000 -2.907 0.835) 3.024 5.853 ( 0.000 3.095 -10.104) 10.567 5.853 ( 0.000 3.095 10.104) 10.567 5.916 ( 0.000 2.600 -1.277) 2.897 5.916 ( 0.000 2.600 1.277) 2.897 6.004 ( 0.000 -2.642 -0.999) 2.825 6.004 ( 0.000 -2.642 0.999) 2.825 6.138 ( 0.000 -4.302 -0.821) 4.379 6.138 ( 0.000 -4.302 0.821) 4.379 6.235 ( 0.000 5.954 -1.128) 6.060 6.235 ( 0.000 5.954 1.128) 6.060 6.676 ( 0.000 8.387 -1.833) 8.585 6.676 ( 0.000 8.387 1.833) 8.585 6.791 ( 0.000 -2.825 -1.530) 3.213 6.791 ( 0.000 -2.825 1.530) 3.213 6.878 ( 0.000 -6.382 -0.167) 6.384 6.878 ( 0.000 -6.382 0.167) 6.384 7.084 ( 0.000 -5.301 -2.743) 5.968 7.084 ( 0.000 -5.301 2.743) 5.968 7.518 ( 0.000 7.962 -0.362) 7.971 7.518 ( 0.000 7.962 0.362) 7.971 7.591 ( 0.000 5.617 -2.037) 5.975 7.591 ( 0.000 5.617 2.037) 5.975 7.648 ( 0.000 2.908 -2.842) 4.066 7.648 ( 0.000 2.908 2.842) 4.066 7.784 ( 0.000 -0.836 -0.346) 0.904 7.784 ( 0.000 -0.836 0.346) 0.904 7.947 ( 0.000 -4.354 -5.366) 6.910 7.947 ( 0.000 -4.354 5.366) 6.910 8.062 ( 0.000 -0.533 -1.382) 1.481 8.062 ( 0.000 -0.533 1.382) 1.481 8.661 ( 0.000 -0.103 -2.484) 2.486 8.661 ( 0.000 -0.103 2.484) 2.486 8.815 ( 0.000 -3.359 -1.389) 3.635 8.815 ( 0.000 -3.359 1.389) 3.635 8.893 ( 0.000 -2.992 -0.301) 3.007 8.893 ( 0.000 -2.992 0.301) 3.007 8.991 ( 0.000 -4.618 -1.327) 4.804 8.991 ( 0.000 -4.618 1.327) 4.804 9.225 ( 0.000 4.528 -1.161) 4.675 9.225 ( 0.000 4.528 1.161) 4.675 9.518 ( 0.000 -1.523 -5.787) 5.984 9.518 ( 0.000 -1.523 5.787) 5.984 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 0.329 13.115 -4.306) 13.808 2.044 ( 0.329 13.115 4.306) 13.808 2.204 ( -4.873 8.936 -2.855) 10.572 2.204 ( -4.873 8.936 2.855) 10.572 2.291 ( 0.098 7.917 -6.124) 10.010 2.291 ( 0.098 7.917 6.124) 10.010 2.432 ( -3.248 6.772 -2.510) 7.919 2.432 ( -3.248 6.772 2.510) 7.919 2.614 ( -0.354 0.637 -3.532) 3.606 2.614 ( -0.354 0.637 3.532) 3.606 2.669 ( -0.231 -1.749 -4.547) 4.878 2.669 ( -0.231 -1.749 4.547) 4.878 3.138 ( 11.631 7.013 -2.880) 13.884 3.138 ( 11.631 7.013 2.880) 13.884 3.516 ( -3.090 12.123 -6.725) 14.203 3.516 ( -3.090 12.123 6.725) 14.203 3.620 ( 3.986 6.544 -1.575) 7.823 3.620 ( 3.986 6.544 1.575) 7.823 3.877 ( 0.705 3.074 -3.421) 4.654 3.877 ( 0.705 3.074 3.421) 4.654 3.934 ( -2.314 5.646 -3.522) 7.046 3.934 ( -2.314 5.646 3.522) 7.046 4.158 ( -3.128 -1.615 -2.451) 4.289 4.158 ( -3.128 -1.615 2.451) 4.289 4.284 ( 0.298 -0.087 -6.100) 6.108 4.284 ( 0.298 -0.087 6.100) 6.108 4.378 ( -4.832 4.676 -1.475) 6.884 4.378 ( -4.832 4.676 1.475) 6.884 4.529 ( 1.318 8.215 -4.037) 9.248 4.529 ( 1.318 8.215 4.037) 9.248 4.652 ( -1.535 5.578 -8.739) 10.481 4.652 ( -1.535 5.578 8.739) 10.481 4.815 ( 0.238 3.710 -2.226) 4.334 4.815 ( 0.238 3.710 2.226) 4.334 4.964 ( -5.306 6.511 -2.232) 8.691 4.964 ( -5.306 6.511 2.232) 8.691 5.229 ( 5.707 7.987 -3.688) 10.486 5.229 ( 5.707 7.987 3.688) 10.486 5.454 ( 3.380 2.024 -4.905) 6.291 5.454 ( 3.380 2.024 4.905) 6.291 5.607 ( 0.147 -2.490 -0.999) 2.687 5.607 ( 0.147 -2.490 0.999) 2.687 5.796 ( -3.636 1.638 -5.880) 7.105 5.796 ( -3.636 1.638 5.880) 7.105 5.942 ( 1.620 4.475 -1.112) 4.888 5.942 ( 1.620 4.475 1.112) 4.888 6.038 ( 0.982 -4.079 -3.666) 5.571 6.038 ( 0.982 -4.079 3.666) 5.571 6.136 ( 0.151 -0.090 -1.231) 1.244 6.136 ( 0.151 -0.090 1.231) 1.244 6.214 ( -1.446 3.392 -1.895) 4.146 6.214 ( -1.446 3.392 1.895) 4.146 6.668 ( -0.691 4.369 -1.519) 4.677 6.668 ( -0.691 4.369 1.519) 4.677 6.781 ( -0.057 -1.529 -1.023) 1.840 6.781 ( -0.057 -1.529 1.023) 1.840 6.920 ( 2.755 -4.542 -1.231) 5.454 6.920 ( 2.755 -4.542 1.231) 5.454 7.072 ( -0.872 -5.686 -2.502) 6.273 7.072 ( -0.872 -5.686 2.502) 6.273 7.498 ( -0.195 7.797 -1.007) 7.864 7.498 ( -0.195 7.797 1.007) 7.864 7.590 ( -1.078 5.877 -1.744) 6.224 7.590 ( -1.078 5.877 1.744) 6.224 7.713 ( 4.514 1.839 -1.929) 5.242 7.713 ( 4.514 1.839 1.929) 5.242 7.789 ( 0.315 -0.663 -0.974) 1.219 7.789 ( 0.315 -0.663 0.974) 1.219 7.958 ( 1.141 -3.828 -4.478) 6.001 7.958 ( 1.141 -3.828 4.478) 6.001 8.049 ( -1.177 -1.379 -1.432) 2.310 8.049 ( -1.177 -1.379 1.432) 2.310 8.664 ( 0.323 -0.129 -1.847) 1.879 8.664 ( 0.323 -0.129 1.847) 1.879 8.790 ( -2.454 -4.294 -1.515) 5.172 8.790 ( -2.454 -4.294 1.515) 5.172 8.866 ( -1.256 -0.465 -1.783) 2.230 8.866 ( -1.256 -0.465 1.783) 2.230 8.987 ( -0.527 -3.350 -0.914) 3.512 8.987 ( -0.527 -3.350 0.914) 3.512 9.268 ( 3.465 2.596 -1.798) 4.688 9.268 ( 3.465 2.596 1.798) 4.688 9.489 ( -2.486 -1.498 -5.052) 5.827 9.489 ( -2.486 -1.498 5.052) 5.827 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 0.000 11.118 -0.000) 11.118 2.057 ( 0.000 11.118 0.000) 11.118 2.122 ( 0.000 11.385 -0.000) 11.385 2.122 ( 0.000 11.385 0.000) 11.385 2.321 ( 0.000 8.488 -0.000) 8.488 2.321 ( 0.000 8.488 0.000) 8.488 2.375 ( 0.000 6.142 -0.000) 6.142 2.375 ( 0.000 6.142 0.000) 6.142 2.609 ( 0.000 1.826 -0.000) 1.826 2.609 ( 0.000 1.826 0.000) 1.826 2.667 ( 0.000 -3.365 -0.000) 3.365 2.667 ( 0.000 -3.365 0.000) 3.365 3.321 ( -0.000 9.800 -0.000) 9.800 3.321 ( -0.000 9.800 0.000) 9.800 3.431 ( 0.000 14.442 -0.000) 14.442 3.431 ( 0.000 14.442 0.000) 14.442 3.694 ( 0.000 4.167 -0.000) 4.167 3.694 ( 0.000 4.167 0.000) 4.167 3.841 ( -0.000 1.967 -0.000) 1.967 3.841 ( -0.000 1.967 0.000) 1.967 3.965 ( 0.000 4.716 0.000) 4.716 3.965 ( 0.000 4.716 0.000) 4.716 4.103 ( 0.000 -1.658 0.000) 1.658 4.103 ( 0.000 -1.658 0.000) 1.658 4.274 ( 0.000 -0.986 -0.000) 0.986 4.274 ( 0.000 -0.986 0.000) 0.986 4.296 ( 0.000 3.597 -0.000) 3.597 4.296 ( 0.000 3.597 0.000) 3.597 4.573 ( 0.000 3.945 -0.000) 3.945 4.573 ( 0.000 3.945 0.000) 3.945 4.613 ( 0.000 9.599 -0.000) 9.599 4.613 ( 0.000 9.599 0.000) 9.599 4.857 ( 0.000 7.197 -0.000) 7.197 4.857 ( 0.000 7.197 0.000) 7.197 4.868 ( -0.000 4.848 -0.000) 4.848 4.868 ( -0.000 4.848 0.000) 4.848 5.298 ( 0.000 3.701 -0.000) 3.701 5.298 ( 0.000 3.701 0.000) 3.701 5.498 ( 0.000 9.693 -0.000) 9.693 5.498 ( 0.000 9.693 0.000) 9.693 5.621 ( 0.000 -1.431 0.000) 1.431 5.621 ( 0.000 -1.431 0.000) 1.431 5.745 ( 0.000 -2.416 -0.000) 2.416 5.745 ( 0.000 -2.416 0.000) 2.416 5.964 ( 0.000 2.842 -0.000) 2.842 5.964 ( 0.000 2.842 0.000) 2.842 6.028 ( 0.000 -0.778 -0.000) 0.778 6.028 ( 0.000 -0.778 0.000) 0.778 6.147 ( 0.000 3.536 -0.000) 3.536 6.147 ( 0.000 3.536 0.000) 3.536 6.196 ( 0.000 -0.790 -0.000) 0.790 6.196 ( 0.000 -0.790 0.000) 0.790 6.658 ( 0.000 2.006 -0.000) 2.006 6.658 ( 0.000 2.006 0.000) 2.006 6.786 ( 0.000 -1.789 -0.000) 1.789 6.786 ( 0.000 -1.789 0.000) 1.789 6.954 ( 0.000 -1.777 -0.000) 1.777 6.954 ( 0.000 -1.777 0.000) 1.777 7.060 ( 0.000 -6.916 -0.000) 6.916 7.060 ( 0.000 -6.916 0.000) 6.916 7.506 ( 0.000 7.464 -0.000) 7.464 7.506 ( 0.000 7.464 0.000) 7.464 7.569 ( 0.000 6.360 -0.000) 6.360 7.569 ( 0.000 6.360 0.000) 6.360 7.768 ( 0.000 0.328 -0.000) 0.328 7.768 ( 0.000 0.328 0.000) 0.328 7.791 ( 0.000 -0.522 -0.000) 0.522 7.791 ( 0.000 -0.522 0.000) 0.522 7.984 ( 0.000 -2.094 -0.000) 2.094 7.984 ( 0.000 -2.094 0.000) 2.094 8.026 ( 0.000 -3.058 -0.000) 3.058 8.026 ( 0.000 -3.058 0.000) 3.058 8.672 ( 0.000 -0.544 -0.000) 0.544 8.672 ( 0.000 -0.544 0.000) 0.544 8.748 ( 0.000 -3.312 -0.000) 3.312 8.748 ( 0.000 -3.312 0.000) 3.312 8.856 ( 0.000 0.217 0.000) 0.217 8.856 ( 0.000 0.217 0.000) 0.217 8.978 ( 0.000 -2.335 -0.000) 2.335 8.978 ( 0.000 -2.335 0.000) 2.335 9.323 ( 0.000 1.336 -0.000) 1.336 9.323 ( 0.000 1.336 0.000) 1.336 9.446 ( 0.000 -1.555 -0.000) 1.555 9.446 ( 0.000 -1.555 0.000) 1.555 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 0.000 5.869 -0.964) 5.948 2.236 ( 0.000 5.869 0.964) 5.948 2.376 ( 0.000 5.701 -11.552) 12.883 2.376 ( 0.000 5.701 11.552) 12.883 2.416 ( 0.000 0.506 -5.187) 5.211 2.416 ( 0.000 0.506 5.187) 5.211 2.567 ( 0.000 1.094 -2.663) 2.879 2.567 ( 0.000 1.094 2.663) 2.879 2.601 ( 0.000 -0.214 -9.218) 9.221 2.601 ( 0.000 -0.214 9.218) 9.221 2.716 ( 0.000 3.514 -1.279) 3.740 2.716 ( 0.000 3.514 1.279) 3.740 3.065 ( 0.000 4.381 -7.876) 9.012 3.065 ( 0.000 4.381 7.876) 9.012 3.701 ( 0.000 5.675 -3.480) 6.657 3.701 ( 0.000 5.675 3.480) 6.657 3.754 ( 0.000 7.246 -7.433) 10.380 3.754 ( 0.000 7.246 7.433) 10.380 3.873 ( 0.000 -1.675 -0.771) 1.843 3.873 ( 0.000 -1.675 0.771) 1.843 4.068 ( 0.000 1.208 -1.558) 1.971 4.068 ( 0.000 1.208 1.558) 1.971 4.200 ( 0.000 -1.214 -3.635) 3.832 4.200 ( 0.000 -1.214 3.635) 3.832 4.336 ( 0.000 10.158 -5.077) 11.355 4.336 ( 0.000 10.158 5.077) 11.355 4.584 ( 0.000 6.897 -1.929) 7.161 4.584 ( 0.000 6.897 1.929) 7.161 4.643 ( 0.000 5.602 -7.517) 9.375 4.643 ( 0.000 5.602 7.517) 9.375 4.749 ( 0.000 -2.307 -4.473) 5.033 4.749 ( 0.000 -2.307 4.473) 5.033 4.842 ( 0.000 3.825 -4.346) 5.789 4.842 ( 0.000 3.825 4.346) 5.789 5.116 ( 0.000 -3.195 -0.498) 3.234 5.116 ( 0.000 -3.195 0.498) 3.234 5.164 ( 0.000 -1.708 -3.956) 4.309 5.164 ( 0.000 -1.708 3.956) 4.309 5.345 ( 0.000 -0.694 -7.196) 7.230 5.345 ( 0.000 -0.694 7.196) 7.230 5.459 ( 0.000 -10.243 -2.004) 10.437 5.459 ( 0.000 -10.243 2.004) 10.437 5.767 ( 0.000 -9.643 -3.488) 10.254 5.767 ( 0.000 -9.643 3.488) 10.254 6.027 ( 0.000 5.427 -3.545) 6.482 6.027 ( 0.000 5.427 3.545) 6.482 6.075 ( 0.000 1.051 -0.998) 1.449 6.075 ( 0.000 1.051 0.998) 1.449 6.193 ( 0.000 13.415 -0.495) 13.424 6.193 ( 0.000 13.415 0.495) 13.424 6.393 ( 0.000 7.163 -1.240) 7.269 6.393 ( 0.000 7.163 1.240) 7.269 6.645 ( 0.000 -6.953 -0.044) 6.953 6.645 ( 0.000 -6.953 0.044) 6.953 6.827 ( 0.000 1.098 -0.432) 1.180 6.827 ( 0.000 1.098 0.432) 1.180 6.899 ( 0.000 7.219 -2.112) 7.522 6.899 ( 0.000 7.219 2.112) 7.522 7.022 ( 0.000 -0.337 -0.900) 0.961 7.022 ( 0.000 -0.337 0.900) 0.961 7.621 ( 0.000 2.258 -1.780) 2.876 7.621 ( 0.000 2.258 1.780) 2.876 7.679 ( 0.000 2.751 -0.923) 2.901 7.679 ( 0.000 2.751 0.923) 2.901 7.704 ( 0.000 2.719 -1.496) 3.103 7.704 ( 0.000 2.719 1.496) 3.103 7.771 ( 0.000 -0.397 -1.287) 1.347 7.771 ( 0.000 -0.397 1.287) 1.347 7.869 ( 0.000 -2.893 -3.886) 4.845 7.869 ( 0.000 -2.893 3.886) 4.845 8.035 ( 0.000 -2.301 -0.452) 2.345 8.035 ( 0.000 -2.301 0.452) 2.345 8.654 ( 0.000 -0.374 -1.034) 1.099 8.654 ( 0.000 -0.374 1.034) 1.099 8.735 ( 0.000 -3.212 -0.759) 3.301 8.735 ( 0.000 -3.212 0.759) 3.301 8.865 ( 0.000 -0.583 -0.526) 0.785 8.865 ( 0.000 -0.583 0.526) 0.785 8.912 ( 0.000 -3.035 -1.671) 3.465 8.912 ( 0.000 -3.035 1.671) 3.465 9.293 ( 0.000 2.112 -0.951) 2.317 9.293 ( 0.000 2.112 0.951) 2.317 9.494 ( 0.000 -0.752 -2.962) 3.056 9.494 ( 0.000 -0.752 2.962) 3.056 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 1.052 7.628 -4.642) 8.991 2.257 ( 1.052 7.628 4.642) 8.991 2.325 ( -3.168 3.997 -3.779) 6.348 2.325 ( -3.168 3.997 3.779) 6.348 2.411 ( -0.985 3.557 -7.189) 8.081 2.411 ( -0.985 3.557 7.189) 8.081 2.485 ( -2.781 -1.445 -4.400) 5.402 2.485 ( -2.781 -1.445 4.400) 5.402 2.609 ( 0.181 -0.274 -8.079) 8.085 2.609 ( 0.181 -0.274 8.079) 8.085 2.709 ( -2.111 4.156 -2.746) 5.410 2.709 ( -2.111 4.156 2.746) 5.410 3.260 ( 15.233 4.886 -4.166) 16.531 3.260 ( 15.233 4.886 4.166) 16.531 3.701 ( -0.771 6.280 -2.429) 6.777 3.701 ( -0.771 6.280 2.429) 6.777 3.761 ( 1.101 5.521 -6.699) 8.751 3.761 ( 1.101 5.521 6.699) 8.751 3.883 ( 0.359 -1.333 -3.698) 3.947 3.883 ( 0.359 -1.333 3.698) 3.947 4.036 ( -2.612 1.645 -2.326) 3.865 4.036 ( -2.612 1.645 2.326) 3.865 4.152 ( -3.440 3.449 -4.938) 6.936 4.152 ( -3.440 3.449 4.938) 6.936 4.303 ( -3.904 2.263 -6.211) 7.677 4.303 ( -3.904 2.263 6.211) 7.677 4.473 ( -7.375 4.147 -2.903) 8.945 4.473 ( -7.375 4.147 2.903) 8.945 4.673 ( 1.107 5.408 -2.369) 6.007 4.673 ( 1.107 5.408 2.369) 6.007 4.744 ( 0.399 2.456 -3.417) 4.227 4.744 ( 0.399 2.456 3.417) 4.227 4.870 ( 3.173 3.722 -6.201) 7.897 4.870 ( 3.173 3.722 6.201) 7.897 5.068 ( -3.201 2.723 -3.704) 5.601 5.068 ( -3.201 2.723 3.704) 5.601 5.235 ( 3.328 -3.567 -5.751) 7.541 5.235 ( 3.328 -3.567 5.751) 7.541 5.385 ( 4.218 -4.989 -4.476) 7.919 5.385 ( 4.218 -4.989 4.476) 7.919 5.468 ( 1.094 -8.994 -1.494) 9.183 5.468 ( 1.094 -8.994 1.494) 9.183 5.707 ( -5.330 -9.194 -4.257) 11.448 5.707 ( -5.330 -9.194 4.257) 11.448 6.011 ( -0.764 2.887 -2.017) 3.603 6.011 ( -0.764 2.887 2.017) 3.603 6.062 ( -1.166 1.134 -1.860) 2.471 6.062 ( -1.166 1.134 1.860) 2.471 6.276 ( 5.480 13.976 -0.826) 15.035 6.276 ( 5.480 13.976 0.826) 15.035 6.385 ( -0.540 8.082 -1.936) 8.328 6.385 ( -0.540 8.082 1.936) 8.328 6.657 ( 1.665 -4.171 -1.516) 4.740 6.657 ( 1.665 -4.171 1.516) 4.740 6.831 ( -1.560 2.091 -1.097) 2.830 6.831 ( -1.560 2.091 1.097) 2.830 6.905 ( 1.927 4.874 -0.608) 5.277 6.905 ( 1.927 4.874 0.608) 5.277 7.005 ( -1.409 -0.727 -0.462) 1.651 7.005 ( -1.409 -0.727 0.462) 1.651 7.617 ( 0.544 3.802 -0.979) 3.963 7.617 ( 0.544 3.802 0.979) 3.963 7.685 ( -1.017 2.777 -1.712) 3.417 7.685 ( -1.017 2.777 1.712) 3.417 7.725 ( 2.250 0.170 -0.975) 2.458 7.725 ( 2.250 0.170 0.975) 2.458 7.768 ( -0.434 -1.407 -1.347) 1.996 7.768 ( -0.434 -1.407 1.347) 1.996 7.891 ( 2.191 -2.349 -2.993) 4.390 7.891 ( 2.191 -2.349 2.993) 4.390 8.011 ( -2.116 -2.448 -0.077) 3.237 8.011 ( -2.116 -2.448 0.077) 3.237 8.656 ( 0.182 -0.469 -0.925) 1.053 8.656 ( 0.182 -0.469 0.925) 1.053 8.715 ( -1.625 -2.683 -0.448) 3.168 8.715 ( -1.625 -2.683 0.448) 3.168 8.861 ( -0.218 -0.052 -0.642) 0.680 8.861 ( -0.218 -0.052 0.642) 0.680 8.917 ( 0.250 -3.065 -0.952) 3.220 8.917 ( 0.250 -3.065 0.952) 3.220 9.318 ( 2.289 1.840 -1.322) 3.220 9.318 ( 2.289 1.840 1.322) 3.220 9.467 ( -2.445 -0.701 -2.757) 3.751 9.467 ( -2.445 -0.701 2.757) 3.751 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 0.000 7.492 -0.000) 7.492 2.249 ( 0.000 7.492 0.000) 7.492 2.299 ( 0.000 6.184 -0.000) 6.184 2.299 ( 0.000 6.184 0.000) 6.184 2.423 ( -0.000 0.297 -0.000) 0.297 2.423 ( -0.000 0.297 0.000) 0.297 2.443 ( 0.000 1.303 0.000) 1.303 2.443 ( 0.000 1.303 0.000) 1.303 2.622 ( -0.000 0.776 -0.000) 0.776 2.622 ( -0.000 0.776 0.000) 0.776 2.664 ( 0.000 2.060 -0.000) 2.060 2.664 ( 0.000 2.060 0.000) 2.060 3.517 ( -0.000 8.893 0.000) 8.893 3.517 ( 0.000 8.893 0.000) 8.893 3.652 ( 0.000 5.702 -0.000) 5.702 3.652 ( 0.000 5.702 0.000) 5.702 3.783 ( 0.000 4.275 -0.000) 4.275 3.783 ( 0.000 4.275 0.000) 4.275 3.873 ( -0.000 0.959 -0.000) 0.959 3.873 ( -0.000 0.959 0.000) 0.959 4.005 ( 0.000 0.055 -0.000) 0.055 4.005 ( 0.000 0.055 0.000) 0.055 4.087 ( 0.000 -0.552 -0.000) 0.552 4.087 ( 0.000 -0.552 0.000) 0.552 4.240 ( 0.000 0.710 -0.000) 0.710 4.240 ( 0.000 0.710 0.000) 0.710 4.387 ( 0.000 3.529 -0.000) 3.529 4.387 ( 0.000 3.529 0.000) 3.529 4.686 ( 0.000 6.500 0.000) 6.500 4.686 ( 0.000 6.500 0.000) 6.500 4.751 ( 0.000 3.754 -0.000) 3.754 4.751 ( 0.000 3.754 0.000) 3.754 4.954 ( 0.000 5.103 -0.000) 5.103 4.954 ( 0.000 5.103 0.000) 5.103 4.988 ( -0.000 4.970 -0.000) 4.970 4.988 ( -0.000 4.970 0.000) 4.970 5.269 ( 0.000 -4.188 -0.000) 4.188 5.269 ( 0.000 -4.188 0.000) 4.188 5.451 ( 0.000 -9.421 0.000) 9.421 5.451 ( 0.000 -9.421 0.000) 9.421 5.526 ( -0.000 -6.376 -0.000) 6.376 5.526 ( -0.000 -6.376 0.000) 6.376 5.592 ( 0.000 -9.085 -0.000) 9.085 5.592 ( 0.000 -9.085 0.000) 9.085 6.008 ( 0.000 2.057 -0.000) 2.057 6.008 ( 0.000 2.057 0.000) 2.057 6.039 ( 0.000 0.137 -0.000) 0.137 6.039 ( 0.000 0.137 0.000) 0.137 6.349 ( 0.000 11.334 -0.000) 11.334 6.349 ( 0.000 11.334 0.000) 11.334 6.373 ( -0.000 11.128 -0.000) 11.128 6.373 ( -0.000 11.128 0.000) 11.128 6.700 ( 0.000 2.087 -0.000) 2.087 6.700 ( 0.000 2.087 0.000) 2.087 6.783 ( 0.000 0.941 -0.000) 0.941 6.783 ( 0.000 0.941 0.000) 0.941 6.962 ( -0.000 -1.724 -0.000) 1.724 6.962 ( -0.000 -1.724 0.000) 1.724 6.965 ( 0.000 2.538 -0.000) 2.538 6.965 ( 0.000 2.538 0.000) 2.538 7.638 ( -0.000 5.089 -0.000) 5.089 7.638 ( -0.000 5.089 0.000) 5.089 7.661 ( 0.000 2.497 -0.000) 2.497 7.661 ( 0.000 2.497 0.000) 2.497 7.753 ( -0.000 -1.190 -0.000) 1.190 7.753 ( -0.000 -1.190 0.000) 1.190 7.758 ( 0.000 -2.538 -0.000) 2.538 7.758 ( 0.000 -2.538 0.000) 2.538 7.948 ( 0.000 -1.772 -0.000) 1.772 7.948 ( 0.000 -1.772 0.000) 1.772 7.958 ( 0.000 -3.116 -0.000) 3.116 7.958 ( 0.000 -3.116 0.000) 3.116 8.661 ( 0.000 -0.451 -0.000) 0.451 8.661 ( 0.000 -0.451 0.000) 0.451 8.690 ( 0.000 -2.191 -0.000) 2.191 8.690 ( 0.000 -2.191 0.000) 2.191 8.859 ( 0.000 0.279 0.000) 0.279 8.859 ( 0.000 0.279 0.000) 0.279 8.920 ( 0.000 -2.902 -0.000) 2.902 8.920 ( 0.000 -2.902 0.000) 2.902 9.363 ( 0.000 2.050 -0.000) 2.050 9.363 ( 0.000 2.050 0.000) 2.050 9.420 ( 0.000 -1.140 -0.000) 1.140 9.420 ( 0.000 -1.140 0.000) 1.140 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( 0.000 0.000 -0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 -0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.445 ( 0.000 0.000 -0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 -0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 -0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.756 ( 0.000 0.000 -0.000) 0.000 2.756 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 -0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 -0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 -0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 -0.000 -0.000) 0.000 3.827 ( 0.000 -0.000 0.000) 0.000 4.067 ( 0.000 0.000 -0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.213 ( 0.000 0.000 -0.000) 0.000 4.213 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 -0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 0.000 -0.000) 0.000 4.666 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 -0.000 -0.000) 0.000 4.676 ( 0.000 -0.000 0.000) 0.000 4.732 ( 0.000 0.000 -0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 -0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 -0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 -0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 -0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.606 ( 0.000 0.000 -0.000) 0.000 5.606 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 -0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.086 ( 0.000 0.000 -0.000) 0.000 6.086 ( 0.000 0.000 0.000) 0.000 6.381 ( 0.000 0.000 -0.000) 0.000 6.381 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 -0.000) 0.000 6.500 ( 0.000 0.000 -0.000) 0.000 6.508 ( 0.000 0.000 -0.000) 0.000 6.508 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 6.955 ( 0.000 0.000 -0.000) 0.000 6.955 ( 0.000 0.000 0.000) 0.000 7.050 ( 0.000 0.000 -0.000) 0.000 7.050 ( 0.000 0.000 0.000) 0.000 7.640 ( 0.000 0.000 -0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 7.707 ( 0.000 0.000 -0.000) 0.000 7.707 ( 0.000 0.000 0.000) 0.000 7.720 ( 0.000 0.000 -0.000) 0.000 7.720 ( 0.000 0.000 0.000) 0.000 7.774 ( 0.000 0.000 -0.000) 0.000 7.774 ( 0.000 0.000 0.000) 0.000 7.847 ( 0.000 0.000 -0.000) 0.000 7.847 ( 0.000 0.000 0.000) 0.000 7.998 ( 0.000 0.000 -0.000) 0.000 7.998 ( 0.000 0.000 0.000) 0.000 8.650 ( 0.000 0.000 0.000) 0.000 8.650 ( 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 8.869 ( 0.000 0.000 -0.000) 0.000 8.869 ( 0.000 0.000 0.000) 0.000 8.870 ( 0.000 -0.000 -0.000) 0.000 8.870 ( 0.000 -0.000 0.000) 0.000 9.313 ( 0.000 0.000 -0.000) 0.000 9.313 ( 0.000 0.000 0.000) 0.000 9.487 ( 0.000 0.000 -0.000) 0.000 9.487 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 194 (62/63) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( 3.003 0.000 -0.000) 3.003 2.334 ( 3.003 0.000 0.000) 3.003 2.383 ( -1.319 0.000 -0.000) 1.319 2.383 ( -1.319 0.000 0.000) 1.319 2.429 ( -3.710 0.000 -0.000) 3.710 2.429 ( -3.710 0.000 0.000) 3.710 2.459 ( -3.627 0.000 -0.000) 3.627 2.459 ( -3.627 0.000 0.000) 3.627 2.610 ( 1.415 0.000 -0.000) 1.415 2.610 ( 1.415 0.000 0.000) 1.415 2.757 ( -2.865 0.000 -0.000) 2.865 2.757 ( -2.865 0.000 0.000) 2.865 3.315 ( 16.331 0.000 -0.000) 16.331 3.315 ( 16.331 0.000 0.000) 16.331 3.775 ( -1.659 0.000 -0.000) 1.659 3.775 ( -1.659 0.000 0.000) 1.659 3.831 ( 1.135 0.000 -0.000) 1.135 3.831 ( 1.135 0.000 0.000) 1.135 3.835 ( 0.784 0.000 -0.000) 0.784 3.835 ( 0.784 0.000 0.000) 0.784 4.027 ( -2.856 0.000 -0.000) 2.856 4.027 ( -2.856 0.000 0.000) 2.856 4.248 ( 3.406 0.000 -0.000) 3.406 4.248 ( 3.406 0.000 0.000) 3.406 4.322 ( -14.509 0.000 -0.000) 14.509 4.322 ( -14.509 0.000 0.000) 14.509 4.512 ( -8.799 0.000 -0.000) 8.799 4.512 ( -8.799 0.000 0.000) 8.799 4.728 ( 3.774 0.000 -0.000) 3.774 4.728 ( 3.774 0.000 0.000) 3.774 4.770 ( 2.073 0.000 -0.000) 2.073 4.770 ( 2.073 0.000 0.000) 2.073 4.963 ( 3.959 0.000 -0.000) 3.959 4.963 ( 3.959 0.000 0.000) 3.959 5.024 ( 0.713 0.000 -0.000) 0.713 5.024 ( 0.713 0.000 0.000) 0.713 5.216 ( 4.361 0.000 -0.000) 4.361 5.216 ( 4.361 0.000 0.000) 4.361 5.307 ( -0.784 0.000 -0.000) 0.784 5.307 ( -0.784 0.000 0.000) 0.784 5.408 ( 0.144 0.000 -0.000) 0.144 5.408 ( 0.144 0.000 0.000) 0.144 5.554 ( -4.490 0.000 -0.000) 4.490 5.554 ( -4.490 0.000 0.000) 4.490 6.053 ( -1.961 0.000 -0.000) 1.961 6.053 ( -1.961 0.000 0.000) 1.961 6.067 ( -1.525 0.000 -0.000) 1.525 6.067 ( -1.525 0.000 0.000) 1.525 6.456 ( 2.619 0.000 -0.000) 2.619 6.456 ( 2.619 0.000 0.000) 2.619 6.491 ( -0.688 0.000 -0.000) 0.688 6.491 ( -0.688 0.000 0.000) 0.688 6.564 ( 7.656 0.000 -0.000) 7.656 6.564 ( 7.656 0.000 0.000) 7.656 6.854 ( -1.134 0.000 0.000) 1.134 6.854 ( -1.134 0.000 0.000) 1.134 6.973 ( 1.279 0.000 -0.000) 1.279 6.973 ( 1.279 0.000 0.000) 1.279 7.020 ( -2.135 0.000 -0.000) 2.135 7.020 ( -2.135 0.000 0.000) 2.135 7.653 ( 1.224 0.000 -0.000) 1.224 7.653 ( 1.224 0.000 0.000) 1.224 7.710 ( -0.924 0.000 -0.000) 0.924 7.710 ( -0.924 0.000 0.000) 0.924 7.712 ( 0.552 -0.000 -0.000) 0.552 7.712 ( 0.552 -0.000 0.000) 0.552 7.761 ( -1.167 0.000 -0.000) 1.167 7.761 ( -1.167 0.000 0.000) 1.167 7.872 ( 2.129 0.000 -0.000) 2.129 7.872 ( 2.129 0.000 0.000) 2.129 7.975 ( -2.021 0.000 -0.000) 2.021 7.975 ( -2.021 0.000 0.000) 2.021 8.651 ( 0.133 0.000 -0.000) 0.133 8.651 ( 0.133 0.000 0.000) 0.133 8.687 ( -1.194 0.000 -0.000) 1.194 8.687 ( -1.194 0.000 0.000) 1.194 8.871 ( 0.187 0.000 -0.000) 0.187 8.871 ( 0.187 0.000 0.000) 0.187 8.873 ( 0.184 -0.000 -0.000) 0.184 8.873 ( 0.184 -0.000 0.000) 0.184 9.337 ( 2.163 0.000 -0.000) 2.163 9.337 ( 2.163 0.000 0.000) 2.163 9.460 ( -2.436 0.000 -0.000) 2.436 9.460 ( -2.436 0.000 0.000) 2.436 ======================= Grid point 198 (63/63) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( -0.344 -2.028 -0.000) 2.057 2.354 ( -0.344 -2.028 0.000) 2.057 2.354 ( 0.344 2.028 -0.000) 2.057 2.354 ( 0.344 2.028 0.000) 2.057 2.420 ( -2.458 -0.032 -0.000) 2.458 2.420 ( -2.458 -0.032 0.000) 2.458 2.420 ( 2.458 0.032 -0.000) 2.458 2.420 ( 2.458 0.032 0.000) 2.458 2.667 ( -3.286 -1.073 -0.000) 3.457 2.667 ( -3.286 -1.073 0.000) 3.457 2.667 ( 3.286 1.073 -0.000) 3.457 2.667 ( 3.286 1.073 0.000) 3.457 3.657 ( -9.833 -2.474 -0.000) 10.140 3.657 ( -9.833 -2.474 0.000) 10.140 3.657 ( 9.833 2.474 -0.000) 10.140 3.657 ( 9.833 2.474 0.000) 10.140 3.855 ( -0.002 -2.813 -0.000) 2.813 3.855 ( -0.002 -2.813 0.000) 2.813 3.855 ( 0.002 2.813 0.000) 2.813 3.855 ( 0.002 2.813 0.000) 2.813 4.030 ( -5.301 -2.174 -0.000) 5.729 4.030 ( -5.301 -2.174 0.000) 5.729 4.030 ( 5.301 2.174 -0.000) 5.729 4.030 ( 5.301 2.174 0.000) 5.729 4.354 ( -2.846 -5.959 0.000) 6.604 4.354 ( -2.846 -5.959 0.000) 6.604 4.354 ( 2.846 5.960 -0.000) 6.604 4.354 ( 2.846 5.960 0.000) 6.604 4.785 ( -0.344 -1.372 -0.000) 1.414 4.785 ( -0.344 -1.372 0.000) 1.414 4.785 ( 0.344 1.372 0.000) 1.414 4.785 ( 0.344 1.372 0.000) 1.414 5.025 ( -0.688 -0.789 -0.000) 1.047 5.025 ( -0.688 -0.789 0.000) 1.047 5.025 ( 0.688 0.790 -0.000) 1.047 5.025 ( 0.688 0.790 0.000) 1.047 5.278 ( -0.330 -6.321 -0.000) 6.330 5.278 ( -0.330 -6.321 0.000) 6.330 5.278 ( 0.330 6.321 -0.000) 6.330 5.278 ( 0.330 6.321 0.000) 6.330 5.456 ( -2.574 -1.818 -0.000) 3.151 5.456 ( -2.574 -1.818 0.000) 3.151 5.456 ( 2.574 1.818 -0.000) 3.151 5.456 ( 2.574 1.818 0.000) 3.151 6.038 ( -0.342 -0.513 -0.000) 0.617 6.038 ( -0.342 -0.513 0.000) 0.617 6.038 ( 0.342 0.513 -0.000) 0.617 6.038 ( 0.342 0.513 0.000) 0.617 6.478 ( -0.238 -0.509 -0.000) 0.561 6.478 ( -0.238 -0.509 0.000) 0.561 6.478 ( 0.238 0.509 -0.000) 0.561 6.478 ( 0.238 0.509 0.000) 0.561 6.757 ( -6.410 -2.006 0.000) 6.716 6.757 ( -6.410 -2.006 0.000) 6.716 6.757 ( 6.410 2.006 0.000) 6.716 6.757 ( 6.410 2.006 0.000) 6.716 6.993 ( -0.132 -1.481 -0.000) 1.486 6.993 ( -0.132 -1.481 0.000) 1.486 6.993 ( 0.132 1.481 -0.000) 1.487 6.993 ( 0.132 1.481 0.000) 1.487 7.684 ( -1.152 -0.382 -0.000) 1.214 7.684 ( -1.152 -0.382 0.000) 1.214 7.684 ( 1.152 0.382 -0.000) 1.214 7.684 ( 1.152 0.382 0.000) 1.214 7.732 ( -0.756 -0.762 -0.000) 1.073 7.732 ( -0.756 -0.762 0.000) 1.073 7.732 ( 0.756 0.762 -0.000) 1.073 7.732 ( 0.756 0.762 0.000) 1.073 7.924 ( -2.646 -0.000 -0.000) 2.646 7.924 ( -2.646 -0.000 0.000) 2.646 7.924 ( 2.646 0.000 -0.000) 2.646 7.924 ( 2.646 0.000 0.000) 2.646 8.662 ( -0.559 -0.556 -0.000) 0.789 8.662 ( -0.559 -0.556 0.000) 0.789 8.662 ( 0.559 0.556 -0.000) 0.789 8.662 ( 0.559 0.556 0.000) 0.789 8.875 ( -0.002 -1.439 0.000) 1.439 8.875 ( -0.002 -1.439 0.000) 1.439 8.875 ( 0.002 1.439 -0.000) 1.439 8.875 ( 0.002 1.439 0.000) 1.439 9.397 ( -2.549 -0.804 -0.000) 2.672 9.397 ( -2.549 -0.804 0.000) 2.672 9.397 ( 2.549 0.804 -0.000) 2.672 9.397 ( 2.549 0.804 0.000) 2.672 =================== 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 3/16128 10.0 543.983 901.124 935.589 0.000 0.000 0.000 3/16128 20.0 95.148 224.654 165.372 0.000 0.000 0.000 3/16128 30.0 32.630 87.356 55.048 0.000 0.000 0.000 3/16128 40.0 16.438 45.586 26.959 0.000 0.000 0.000 3/16128 50.0 10.240 28.607 16.349 0.000 0.000 0.000 3/16128 60.0 7.229 20.174 11.279 0.000 0.000 0.000 3/16128 70.0 5.525 15.369 8.457 0.000 0.000 0.000 3/16128 80.0 4.456 12.351 6.713 0.000 0.000 0.000 3/16128 90.0 3.731 10.310 5.549 0.000 0.000 0.000 3/16128 100.0 3.212 8.852 4.725 0.000 0.000 0.000 3/16128 110.0 2.823 7.762 4.116 0.000 0.000 0.000 3/16128 120.0 2.521 6.919 3.647 0.000 0.000 0.000 3/16128 130.0 2.279 6.247 3.277 0.000 0.000 0.000 3/16128 140.0 2.082 5.699 2.977 0.000 0.000 0.000 3/16128 150.0 1.917 5.244 2.729 0.000 0.000 0.000 3/16128 160.0 1.778 4.859 2.521 0.000 0.000 0.000 3/16128 170.0 1.658 4.529 2.344 0.000 0.000 0.000 3/16128 180.0 1.554 4.242 2.190 0.000 0.000 0.000 3/16128 190.0 1.463 3.992 2.057 0.000 0.000 0.000 3/16128 200.0 1.383 3.770 1.939 0.000 0.000 0.000 3/16128 210.0 1.311 3.572 1.834 0.000 0.000 0.000 3/16128 220.0 1.246 3.395 1.741 0.000 0.000 0.000 3/16128 230.0 1.188 3.236 1.657 0.000 0.000 0.000 3/16128 240.0 1.135 3.091 1.581 0.000 0.000 0.000 3/16128 250.0 1.087 2.958 1.512 0.000 0.000 0.000 3/16128 260.0 1.042 2.837 1.449 0.000 0.000 0.000 3/16128 270.0 1.002 2.726 1.391 0.000 0.000 0.000 3/16128 280.0 0.964 2.624 1.337 0.000 0.000 0.000 3/16128 290.0 0.929 2.529 1.288 0.000 0.000 0.000 3/16128 300.0 0.897 2.440 1.242 0.000 0.000 0.000 3/16128 310.0 0.867 2.358 1.200 0.000 0.000 0.000 3/16128 320.0 0.839 2.282 1.160 0.000 0.000 0.000 3/16128 330.0 0.813 2.210 1.123 0.000 0.000 0.000 3/16128 340.0 0.788 2.143 1.088 0.000 0.000 0.000 3/16128 350.0 0.765 2.079 1.056 0.000 0.000 0.000 3/16128 360.0 0.743 2.020 1.025 0.000 0.000 0.000 3/16128 370.0 0.722 1.964 0.996 0.000 0.000 0.000 3/16128 380.0 0.703 1.910 0.969 0.000 0.000 0.000 3/16128 390.0 0.684 1.860 0.943 0.000 0.000 0.000 3/16128 400.0 0.667 1.812 0.919 0.000 0.000 0.000 3/16128 410.0 0.650 1.767 0.896 0.000 0.000 0.000 3/16128 420.0 0.634 1.724 0.874 0.000 0.000 0.000 3/16128 430.0 0.619 1.683 0.853 0.000 0.000 0.000 3/16128 440.0 0.605 1.644 0.833 0.000 0.000 0.000 3/16128 450.0 0.591 1.607 0.814 0.000 0.000 0.000 3/16128 460.0 0.578 1.571 0.796 0.000 0.000 0.000 3/16128 470.0 0.566 1.537 0.778 0.000 0.000 0.000 3/16128 480.0 0.554 1.505 0.762 0.000 0.000 0.000 3/16128 490.0 0.542 1.474 0.746 0.000 0.000 0.000 3/16128 500.0 0.531 1.444 0.730 0.000 0.000 0.000 3/16128 510.0 0.521 1.415 0.716 0.000 0.000 0.000 3/16128 520.0 0.511 1.388 0.702 0.000 0.000 0.000 3/16128 530.0 0.501 1.361 0.688 0.000 0.000 0.000 3/16128 540.0 0.492 1.335 0.675 0.000 0.000 0.000 3/16128 550.0 0.483 1.311 0.663 0.000 0.000 0.000 3/16128 560.0 0.474 1.287 0.651 0.000 0.000 0.000 3/16128 570.0 0.465 1.264 0.639 0.000 0.000 0.000 3/16128 580.0 0.457 1.242 0.628 0.000 0.000 0.000 3/16128 590.0 0.450 1.221 0.617 0.000 0.000 0.000 3/16128 600.0 0.442 1.201 0.607 0.000 0.000 0.000 3/16128 610.0 0.435 1.181 0.597 0.000 0.000 0.000 3/16128 620.0 0.428 1.161 0.587 0.000 0.000 0.000 3/16128 630.0 0.421 1.143 0.577 0.000 0.000 0.000 3/16128 640.0 0.414 1.125 0.568 0.000 0.000 0.000 3/16128 650.0 0.408 1.107 0.559 0.000 0.000 0.000 3/16128 660.0 0.402 1.091 0.551 0.000 0.000 0.000 3/16128 670.0 0.395 1.074 0.542 0.000 0.000 0.000 3/16128 680.0 0.390 1.058 0.534 0.000 0.000 0.000 3/16128 690.0 0.384 1.043 0.527 0.000 0.000 0.000 3/16128 700.0 0.378 1.028 0.519 0.000 0.000 0.000 3/16128 710.0 0.373 1.013 0.512 0.000 0.000 0.000 3/16128 720.0 0.368 0.999 0.504 0.000 0.000 0.000 3/16128 730.0 0.363 0.985 0.497 0.000 0.000 0.000 3/16128 740.0 0.358 0.972 0.491 0.000 0.000 0.000 3/16128 750.0 0.353 0.959 0.484 0.000 0.000 0.000 3/16128 760.0 0.348 0.946 0.478 0.000 0.000 0.000 3/16128 770.0 0.344 0.934 0.471 0.000 0.000 0.000 3/16128 780.0 0.339 0.922 0.465 0.000 0.000 0.000 3/16128 790.0 0.335 0.910 0.459 0.000 0.000 0.000 3/16128 800.0 0.331 0.899 0.454 0.000 0.000 0.000 3/16128 810.0 0.327 0.887 0.448 0.000 0.000 0.000 3/16128 820.0 0.323 0.877 0.442 0.000 0.000 0.000 3/16128 830.0 0.319 0.866 0.437 0.000 0.000 0.000 3/16128 840.0 0.315 0.856 0.432 0.000 0.000 0.000 3/16128 850.0 0.311 0.846 0.427 0.000 0.000 0.000 3/16128 860.0 0.308 0.836 0.422 0.000 0.000 0.000 3/16128 870.0 0.304 0.826 0.417 0.000 0.000 0.000 3/16128 880.0 0.301 0.817 0.412 0.000 0.000 0.000 3/16128 890.0 0.297 0.807 0.407 0.000 0.000 0.000 3/16128 900.0 0.294 0.798 0.403 0.000 0.000 0.000 3/16128 910.0 0.291 0.790 0.398 0.000 0.000 0.000 3/16128 920.0 0.288 0.781 0.394 0.000 0.000 0.000 3/16128 930.0 0.285 0.773 0.390 0.000 0.000 0.000 3/16128 940.0 0.281 0.764 0.386 0.000 0.000 0.000 3/16128 950.0 0.278 0.756 0.381 0.000 0.000 0.000 3/16128 960.0 0.276 0.748 0.377 0.000 0.000 0.000 3/16128 970.0 0.273 0.741 0.374 0.000 0.000 0.000 3/16128 980.0 0.270 0.733 0.370 0.000 0.000 0.000 3/16128 990.0 0.267 0.726 0.366 0.000 0.000 0.000 3/16128 1000.0 0.265 0.718 0.362 0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m4124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:21:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|