----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:51:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.939201476777081 0.000000000000000 0.000000000000000 b -3.969600738388540 6.875550164651883 0.000000000000000 c 0.000000000000000 0.000000000000000 7.272432630000000 Atomic positions (fractional): *1 H 0.97331011827629 0.82014994983081 0.75000000000000 1.008 2 H 0.15316016844548 0.97331011827629 0.25000000000000 1.008 3 H 0.82014994983081 0.84683983155452 0.25000000000000 1.008 4 H 0.17985005016919 0.15316016844548 0.75000000000000 1.008 5 H 0.84683983155452 0.02668988172371 0.75000000000000 1.008 6 H 0.02668988172371 0.17985005016919 0.25000000000000 1.008 *7 O 0.61012286409475 0.12931479213455 0.75000000000000 15.999 8 O 0.48080807196019 0.61012286409475 0.25000000000000 15.999 9 O 0.12931479213455 0.51919192803981 0.25000000000000 15.999 10 O 0.87068520786545 0.48080807196019 0.75000000000000 15.999 *11 O 0.43069305093044 0.16495390678069 0.07315481437831 15.999 12 O 0.26573914414975 0.43069305093044 0.57315481437831 15.999 13 O 0.16495390678069 0.73426085585025 0.57315481437831 15.999 14 O 0.83504609321931 0.26573914414975 0.07315481437831 15.999 15 O 0.73426085585025 0.56930694906956 0.07315481437831 15.999 16 O 0.56930694906956 0.83504609321931 0.57315481437831 15.999 17 O 0.56930694906956 0.83504609321931 0.92684518562169 15.999 18 O 0.73426085585025 0.56930694906956 0.42684518562169 15.999 19 O 0.83504609321931 0.26573914414975 0.42684518562169 15.999 20 O 0.16495390678069 0.73426085585025 0.92684518562169 15.999 21 O 0.26573914414975 0.43069305093044 0.92684518562169 15.999 22 O 0.43069305093044 0.16495390678069 0.42684518562169 15.999 23 O 0.38987713590526 0.87068520786545 0.25000000000000 15.999 24 O 0.51919192803981 0.38987713590526 0.75000000000000 15.999 *25 P 0.64436876665734 0.95210446300321 0.75000000000000 30.974 26 P 0.69226430365413 0.64436876665734 0.25000000000000 30.974 27 P 0.95210446300321 0.30773569634587 0.25000000000000 30.974 28 P 0.04789553699679 0.69226430365413 0.75000000000000 30.974 29 P 0.30773569634587 0.35563123334266 0.75000000000000 30.974 30 P 0.35563123334266 0.04789553699679 0.25000000000000 30.974 *31 Ga 0.66666666666667 0.33333333333333 0.54987207155300 69.723 32 Ga 0.33333333333333 0.66666666666667 0.04987207155300 69.723 33 Ga 0.33333333333333 0.66666666666667 0.45012792844700 69.723 34 Ga 0.66666666666667 0.33333333333333 0.95012792844700 69.723 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.939201476777081 0.000000000000000 0.000000000000000 b -3.969600738388540 6.875550164651883 0.000000000000000 c 0.000000000000000 0.000000000000000 7.272432630000000 Atomic positions (fractional): *1 H 0.97331011827629 0.82014994983081 0.75000000000000 1.008 > 1 2 H 0.15316016844548 0.97331011827629 0.25000000000000 1.008 > 2 3 H 0.82014994983081 0.84683983155452 0.25000000000000 1.008 > 3 4 H 0.17985005016919 0.15316016844548 0.75000000000000 1.008 > 4 5 H 0.84683983155452 0.02668988172371 0.75000000000000 1.008 > 5 6 H 0.02668988172371 0.17985005016919 0.25000000000000 1.008 > 6 *7 O 0.61012286409475 0.12931479213455 0.75000000000000 15.999 > 7 8 O 0.48080807196019 0.61012286409475 0.25000000000000 15.999 > 8 9 O 0.12931479213455 0.51919192803981 0.25000000000000 15.999 > 9 10 O 0.87068520786545 0.48080807196019 0.75000000000000 15.999 > 10 *11 O 0.43069305093044 0.16495390678069 0.07315481437831 15.999 > 11 12 O 0.26573914414975 0.43069305093044 0.57315481437831 15.999 > 12 13 O 0.16495390678069 0.73426085585025 0.57315481437831 15.999 > 13 14 O 0.83504609321931 0.26573914414975 0.07315481437831 15.999 > 14 15 O 0.73426085585025 0.56930694906956 0.07315481437831 15.999 > 15 16 O 0.56930694906956 0.83504609321931 0.57315481437831 15.999 > 16 17 O 0.56930694906956 0.83504609321931 0.92684518562169 15.999 > 17 18 O 0.73426085585025 0.56930694906956 0.42684518562169 15.999 > 18 19 O 0.83504609321931 0.26573914414975 0.42684518562169 15.999 > 19 20 O 0.16495390678069 0.73426085585025 0.92684518562169 15.999 > 20 21 O 0.26573914414975 0.43069305093044 0.92684518562169 15.999 > 21 22 O 0.43069305093044 0.16495390678069 0.42684518562169 15.999 > 22 23 O 0.38987713590526 0.87068520786545 0.25000000000000 15.999 > 23 24 O 0.51919192803981 0.38987713590526 0.75000000000000 15.999 > 24 *25 P 0.64436876665734 0.95210446300321 0.75000000000000 30.974 > 25 26 P 0.69226430365413 0.64436876665734 0.25000000000000 30.974 > 26 27 P 0.95210446300321 0.30773569634587 0.25000000000000 30.974 > 27 28 P 0.04789553699679 0.69226430365413 0.75000000000000 30.974 > 28 29 P 0.30773569634587 0.35563123334266 0.75000000000000 30.974 > 29 30 P 0.35563123334266 0.04789553699679 0.25000000000000 30.974 > 30 *31 Ga 0.66666666666667 0.33333333333333 0.54987207155300 69.723 > 31 32 Ga 0.33333333333333 0.66666666666667 0.04987207155300 69.723 > 32 33 Ga 0.33333333333333 0.66666666666667 0.45012792844700 69.723 > 33 34 Ga 0.66666666666667 0.33333333333333 0.95012792844700 69.723 > 34 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.939201476777081 0.000000000000000 0.000000000000000 b -3.969600738388540 6.875550164651883 0.000000000000000 c 0.000000000000000 0.000000000000000 14.544865260000000 Atomic positions (fractional): *1 H 0.97331011827629 0.82014994983081 0.37500000000000 1.008 > 1 2 H 0.97331011827629 0.82014994983081 0.87500000000000 1.008 > 1 3 H 0.15316016844548 0.97331011827629 0.12500000000000 1.008 > 2 4 H 0.15316016844548 0.97331011827629 0.62500000000000 1.008 > 2 5 H 0.82014994983081 0.84683983155452 0.12500000000000 1.008 > 3 6 H 0.82014994983081 0.84683983155452 0.62500000000000 1.008 > 3 7 H 0.17985005016919 0.15316016844548 0.37500000000000 1.008 > 4 8 H 0.17985005016919 0.15316016844548 0.87500000000000 1.008 > 4 9 H 0.84683983155452 0.02668988172371 0.37500000000000 1.008 > 5 10 H 0.84683983155452 0.02668988172371 0.87500000000000 1.008 > 5 11 H 0.02668988172371 0.17985005016919 0.12500000000000 1.008 > 6 12 H 0.02668988172371 0.17985005016919 0.62500000000000 1.008 > 6 *13 O 0.61012286409475 0.12931479213455 0.37500000000000 15.999 > 7 14 O 0.61012286409475 0.12931479213455 0.87500000000000 15.999 > 7 15 O 0.48080807196019 0.61012286409475 0.12500000000000 15.999 > 8 16 O 0.48080807196019 0.61012286409475 0.62500000000000 15.999 > 8 17 O 0.12931479213455 0.51919192803981 0.12500000000000 15.999 > 9 18 O 0.12931479213455 0.51919192803981 0.62500000000000 15.999 > 9 19 O 0.87068520786545 0.48080807196019 0.37500000000000 15.999 > 10 20 O 0.87068520786545 0.48080807196019 0.87500000000000 15.999 > 10 *21 O 0.43069305093044 0.16495390678069 0.03657740718915 15.999 > 11 22 O 0.43069305093044 0.16495390678069 0.53657740718915 15.999 > 11 23 O 0.26573914414975 0.43069305093044 0.28657740718915 15.999 > 12 24 O 0.26573914414975 0.43069305093044 0.78657740718915 15.999 > 12 25 O 0.16495390678069 0.73426085585025 0.28657740718915 15.999 > 13 26 O 0.16495390678069 0.73426085585025 0.78657740718915 15.999 > 13 27 O 0.83504609321931 0.26573914414975 0.03657740718915 15.999 > 14 28 O 0.83504609321931 0.26573914414975 0.53657740718915 15.999 > 14 29 O 0.73426085585025 0.56930694906956 0.03657740718915 15.999 > 15 30 O 0.73426085585025 0.56930694906956 0.53657740718915 15.999 > 15 31 O 0.56930694906956 0.83504609321931 0.28657740718915 15.999 > 16 32 O 0.56930694906956 0.83504609321931 0.78657740718915 15.999 > 16 33 O 0.56930694906956 0.83504609321931 0.46342259281085 15.999 > 17 34 O 0.56930694906956 0.83504609321931 0.96342259281085 15.999 > 17 35 O 0.73426085585025 0.56930694906956 0.21342259281085 15.999 > 18 36 O 0.73426085585025 0.56930694906956 0.71342259281085 15.999 > 18 37 O 0.83504609321931 0.26573914414975 0.21342259281085 15.999 > 19 38 O 0.83504609321931 0.26573914414975 0.71342259281085 15.999 > 19 39 O 0.16495390678069 0.73426085585025 0.46342259281085 15.999 > 20 40 O 0.16495390678069 0.73426085585025 0.96342259281085 15.999 > 20 41 O 0.26573914414975 0.43069305093044 0.46342259281085 15.999 > 21 42 O 0.26573914414975 0.43069305093044 0.96342259281085 15.999 > 21 43 O 0.43069305093044 0.16495390678069 0.21342259281085 15.999 > 22 44 O 0.43069305093044 0.16495390678069 0.71342259281085 15.999 > 22 45 O 0.38987713590526 0.87068520786545 0.12500000000000 15.999 > 23 46 O 0.38987713590526 0.87068520786545 0.62500000000000 15.999 > 23 47 O 0.51919192803981 0.38987713590526 0.37500000000000 15.999 > 24 48 O 0.51919192803981 0.38987713590526 0.87500000000000 15.999 > 24 *49 P 0.64436876665734 0.95210446300321 0.37500000000000 30.974 > 25 50 P 0.64436876665734 0.95210446300321 0.87500000000000 30.974 > 25 51 P 0.69226430365413 0.64436876665734 0.12500000000000 30.974 > 26 52 P 0.69226430365413 0.64436876665734 0.62500000000000 30.974 > 26 53 P 0.95210446300321 0.30773569634587 0.12500000000000 30.974 > 27 54 P 0.95210446300321 0.30773569634587 0.62500000000000 30.974 > 27 55 P 0.04789553699679 0.69226430365413 0.37500000000000 30.974 > 28 56 P 0.04789553699679 0.69226430365413 0.87500000000000 30.974 > 28 57 P 0.30773569634587 0.35563123334266 0.37500000000000 30.974 > 29 58 P 0.30773569634587 0.35563123334266 0.87500000000000 30.974 > 29 59 P 0.35563123334266 0.04789553699679 0.12500000000000 30.974 > 30 60 P 0.35563123334266 0.04789553699679 0.62500000000000 30.974 > 30 *61 Ga 0.66666666666667 0.33333333333333 0.27493603577650 69.723 > 31 62 Ga 0.66666666666667 0.33333333333333 0.77493603577650 69.723 > 31 63 Ga 0.33333333333333 0.66666666666667 0.02493603577650 69.723 > 32 64 Ga 0.33333333333333 0.66666666666667 0.52493603577650 69.723 > 32 65 Ga 0.33333333333333 0.66666666666667 0.22506396422350 69.723 > 33 66 Ga 0.33333333333333 0.66666666666667 0.72506396422350 69.723 > 33 67 Ga 0.66666666666667 0.33333333333333 0.47506396422350 69.723 > 34 68 Ga 0.66666666666667 0.33333333333333 0.97506396422350 69.723 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8090083 -0.0000001 0.0000000 0.0000001 2.8090083 0.0000000 0.0000000 0.0000000 2.8883700 -------------------------- Born effective charges -------------------------- 1 H -0.2074644 -0.0190985 0.0000000 0.0591799 -0.2274611 0.0000000 -0.0000000 -0.0000000 -0.1930828 2 H -0.2398177 -0.0405007 0.0000000 0.0377777 -0.1951078 0.0000000 -0.0000000 -0.0000000 -0.1930828 3 H -0.2051062 -0.0578184 0.0000000 0.0204600 -0.2298194 0.0000000 -0.0000000 -0.0000000 -0.1930828 4 H -0.2051062 -0.0578184 0.0000000 0.0204600 -0.2298194 0.0000000 -0.0000000 -0.0000000 -0.1930828 5 H -0.2398177 -0.0405007 0.0000000 0.0377777 -0.1951078 0.0000000 -0.0000000 -0.0000000 -0.1930828 6 H -0.2074644 -0.0190985 0.0000000 0.0591799 -0.2274611 0.0000000 -0.0000000 -0.0000000 -0.1930828 7 O -1.3743408 0.6747828 0.0000000 0.9273882 -2.5567836 0.0000000 -0.0000000 -0.0000000 -1.5686499 8 O -2.9549333 -0.0148327 0.0000000 0.2377727 -0.9761911 0.0000000 -0.0000000 -0.0000000 -1.5686499 9 O -1.5674125 -1.0388582 0.0000000 -0.7862528 -2.3637119 0.0000000 -0.0000000 -0.0000000 -1.5686499 10 O -1.5674125 -1.0388582 0.0000000 -0.7862528 -2.3637119 0.0000000 -0.0000000 -0.0000000 -1.5686499 11 O -1.0825875 -0.2386392 0.2722494 -0.2668487 -1.7538987 0.8330869 0.2725258 0.7160941 -2.0227528 12 O -1.3671882 0.4311630 -0.5853497 0.4029535 -1.4692980 0.6523183 -0.4838928 0.5940613 -2.0227528 13 O -1.8049536 -0.1502096 0.8575991 -0.1784190 -1.0315326 0.1807685 0.7564186 0.1220328 -2.0227528 14 O -1.8049536 -0.1502096 -0.8575991 -0.1784190 -1.0315326 -0.1807685 -0.7564186 -0.1220328 -2.0227528 15 O -1.3671882 0.4311630 0.5853497 0.4029535 -1.4692980 -0.6523183 0.4838928 -0.5940613 -2.0227528 16 O -1.0825875 -0.2386392 -0.2722494 -0.2668487 -1.7538987 -0.8330869 -0.2725258 -0.7160941 -2.0227528 17 O -1.0825875 -0.2386392 0.2722494 -0.2668487 -1.7538987 0.8330869 0.2725258 0.7160941 -2.0227528 18 O -1.3671882 0.4311630 -0.5853497 0.4029535 -1.4692980 0.6523183 -0.4838928 0.5940613 -2.0227528 19 O -1.8049536 -0.1502096 0.8575991 -0.1784190 -1.0315326 0.1807685 0.7564186 0.1220328 -2.0227528 20 O -1.8049536 -0.1502096 -0.8575991 -0.1784190 -1.0315326 -0.1807685 -0.7564186 -0.1220328 -2.0227528 21 O -1.3671882 0.4311630 0.5853497 0.4029535 -1.4692980 -0.6523183 0.4838928 -0.5940613 -2.0227528 22 O -1.0825875 -0.2386392 -0.2722494 -0.2668487 -1.7538987 -0.8330869 -0.2725258 -0.7160941 -2.0227528 23 O -1.3743408 0.6747828 0.0000000 0.9273882 -2.5567836 0.0000000 -0.0000000 -0.0000000 -1.5686499 24 O -2.9549333 -0.0148327 0.0000000 0.2377727 -0.9761911 0.0000000 -0.0000000 -0.0000000 -1.5686499 25 P 2.0355171 -0.0685102 0.0000000 -0.7276413 3.6677103 0.0000000 -0.0000000 -0.0000000 3.3120918 26 P 3.6044057 -0.1781569 0.0000000 -0.8372881 2.0988217 0.0000000 -0.0000000 -0.0000000 3.3120918 27 P 2.9149183 1.2353639 0.0000000 0.5762327 2.7883091 0.0000000 -0.0000000 -0.0000000 3.3120918 28 P 2.9149183 1.2353639 0.0000000 0.5762327 2.7883091 0.0000000 -0.0000000 -0.0000000 3.3120918 29 P 3.6044057 -0.1781569 0.0000000 -0.8372881 2.0988217 0.0000000 -0.0000000 -0.0000000 3.3120918 30 P 2.0355171 -0.0685102 0.0000000 -0.7276413 3.6677103 0.0000000 -0.0000000 -0.0000000 3.3120918 31 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 32 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 33 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 34 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 ---------------------------------------------------------------------------- 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: 204/204 Permutation basis: 10506/10506 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 906 Number of blocks in projector: 417 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 457 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 326 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 123 Use standard eigh solver. Tree of FC basis block matrices: - (906, 880), data: False |-- (123, 118), data: True |-- (326, 322), data: True |-- (457, 440), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 0.555 Solver_block: 200 / 400 - Time: 0.559 Solver_block: 300 / 400 - Time: 0.886 Solver_block: 400 / 400 - Time: 0.580 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.621 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yx) -0.00000000 (yx) Permutation basis: 204/204 Permutation basis: 10506/10506 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 906 Number of blocks in projector: 417 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 457 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 326 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 123 Use standard eigh solver. Tree of FC basis block matrices: - (906, 880), data: False |-- (123, 118), data: True |-- (326, 322), data: True |-- (457, 440), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yx) -0.00000000 (yx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:52:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:52:05]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.939201476777081 0.000000000000000 0.000000000000000 b -3.969600738388540 6.875550164651883 0.000000000000000 c 0.000000000000000 0.000000000000000 7.272432630000000 Atomic positions (fractional): 1 H 0.97331011827629 0.82014994983081 0.75000000000000 1.008 2 H 0.15316016844548 0.97331011827629 0.25000000000000 1.008 3 H 0.82014994983081 0.84683983155452 0.25000000000000 1.008 4 H 0.17985005016919 0.15316016844548 0.75000000000000 1.008 5 H 0.84683983155452 0.02668988172371 0.75000000000000 1.008 6 H 0.02668988172371 0.17985005016919 0.25000000000000 1.008 7 O 0.61012286409475 0.12931479213455 0.75000000000000 15.999 8 O 0.48080807196019 0.61012286409475 0.25000000000000 15.999 9 O 0.12931479213455 0.51919192803981 0.25000000000000 15.999 10 O 0.87068520786545 0.48080807196019 0.75000000000000 15.999 11 O 0.43069305093044 0.16495390678069 0.07315481437831 15.999 12 O 0.26573914414975 0.43069305093044 0.57315481437831 15.999 13 O 0.16495390678069 0.73426085585025 0.57315481437831 15.999 14 O 0.83504609321931 0.26573914414975 0.07315481437831 15.999 15 O 0.73426085585025 0.56930694906956 0.07315481437831 15.999 16 O 0.56930694906956 0.83504609321931 0.57315481437831 15.999 17 O 0.56930694906956 0.83504609321931 0.92684518562169 15.999 18 O 0.73426085585025 0.56930694906956 0.42684518562169 15.999 19 O 0.83504609321931 0.26573914414975 0.42684518562169 15.999 20 O 0.16495390678069 0.73426085585025 0.92684518562169 15.999 21 O 0.26573914414975 0.43069305093044 0.92684518562169 15.999 22 O 0.43069305093044 0.16495390678069 0.42684518562169 15.999 23 O 0.38987713590526 0.87068520786545 0.25000000000000 15.999 24 O 0.51919192803981 0.38987713590526 0.75000000000000 15.999 25 P 0.64436876665734 0.95210446300321 0.75000000000000 30.974 26 P 0.69226430365413 0.64436876665734 0.25000000000000 30.974 27 P 0.95210446300321 0.30773569634587 0.25000000000000 30.974 28 P 0.04789553699679 0.69226430365413 0.75000000000000 30.974 29 P 0.30773569634587 0.35563123334266 0.75000000000000 30.974 30 P 0.35563123334266 0.04789553699679 0.25000000000000 30.974 31 Ga 0.66666666666667 0.33333333333333 0.54987207155300 69.723 32 Ga 0.33333333333333 0.66666666666667 0.04987207155300 69.723 33 Ga 0.33333333333333 0.66666666666667 0.45012792844700 69.723 34 Ga 0.66666666666667 0.33333333333333 0.95012792844700 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.939201476777081 0.000000000000000 0.000000000000000 b -3.969600738388540 6.875550164651883 0.000000000000000 c 0.000000000000000 0.000000000000000 14.544865260000000 Atomic positions (fractional): 1 H 0.97331011827629 0.82014994983081 0.37500000000000 1.008 > 1 2 H 0.97331011827629 0.82014994983081 0.87500000000000 1.008 > 1 3 H 0.15316016844548 0.97331011827629 0.12500000000000 1.008 > 3 4 H 0.15316016844548 0.97331011827629 0.62500000000000 1.008 > 3 5 H 0.82014994983081 0.84683983155452 0.12500000000000 1.008 > 5 6 H 0.82014994983081 0.84683983155452 0.62500000000000 1.008 > 5 7 H 0.17985005016919 0.15316016844548 0.37500000000000 1.008 > 7 8 H 0.17985005016919 0.15316016844548 0.87500000000000 1.008 > 7 9 H 0.84683983155452 0.02668988172371 0.37500000000000 1.008 > 9 10 H 0.84683983155452 0.02668988172371 0.87500000000000 1.008 > 9 11 H 0.02668988172371 0.17985005016919 0.12500000000000 1.008 > 11 12 H 0.02668988172371 0.17985005016919 0.62500000000000 1.008 > 11 13 O 0.61012286409475 0.12931479213455 0.37500000000000 15.999 > 13 14 O 0.61012286409475 0.12931479213455 0.87500000000000 15.999 > 13 15 O 0.48080807196019 0.61012286409475 0.12500000000000 15.999 > 15 16 O 0.48080807196019 0.61012286409475 0.62500000000000 15.999 > 15 17 O 0.12931479213455 0.51919192803981 0.12500000000000 15.999 > 17 18 O 0.12931479213455 0.51919192803981 0.62500000000000 15.999 > 17 19 O 0.87068520786545 0.48080807196019 0.37500000000000 15.999 > 19 20 O 0.87068520786545 0.48080807196019 0.87500000000000 15.999 > 19 21 O 0.43069305093044 0.16495390678069 0.03657740718915 15.999 > 21 22 O 0.43069305093044 0.16495390678069 0.53657740718915 15.999 > 21 23 O 0.26573914414975 0.43069305093044 0.28657740718915 15.999 > 23 24 O 0.26573914414975 0.43069305093044 0.78657740718915 15.999 > 23 25 O 0.16495390678069 0.73426085585025 0.28657740718915 15.999 > 25 26 O 0.16495390678069 0.73426085585025 0.78657740718915 15.999 > 25 27 O 0.83504609321931 0.26573914414975 0.03657740718915 15.999 > 27 28 O 0.83504609321931 0.26573914414975 0.53657740718915 15.999 > 27 29 O 0.73426085585025 0.56930694906956 0.03657740718915 15.999 > 29 30 O 0.73426085585025 0.56930694906956 0.53657740718915 15.999 > 29 31 O 0.56930694906956 0.83504609321931 0.28657740718915 15.999 > 31 32 O 0.56930694906956 0.83504609321931 0.78657740718915 15.999 > 31 33 O 0.56930694906956 0.83504609321931 0.46342259281085 15.999 > 33 34 O 0.56930694906956 0.83504609321931 0.96342259281085 15.999 > 33 35 O 0.73426085585025 0.56930694906956 0.21342259281085 15.999 > 35 36 O 0.73426085585025 0.56930694906956 0.71342259281085 15.999 > 35 37 O 0.83504609321931 0.26573914414975 0.21342259281085 15.999 > 37 38 O 0.83504609321931 0.26573914414975 0.71342259281085 15.999 > 37 39 O 0.16495390678069 0.73426085585025 0.46342259281085 15.999 > 39 40 O 0.16495390678069 0.73426085585025 0.96342259281085 15.999 > 39 41 O 0.26573914414975 0.43069305093044 0.46342259281085 15.999 > 41 42 O 0.26573914414975 0.43069305093044 0.96342259281085 15.999 > 41 43 O 0.43069305093044 0.16495390678069 0.21342259281085 15.999 > 43 44 O 0.43069305093044 0.16495390678069 0.71342259281085 15.999 > 43 45 O 0.38987713590526 0.87068520786545 0.12500000000000 15.999 > 45 46 O 0.38987713590526 0.87068520786545 0.62500000000000 15.999 > 45 47 O 0.51919192803981 0.38987713590526 0.37500000000000 15.999 > 47 48 O 0.51919192803981 0.38987713590526 0.87500000000000 15.999 > 47 49 P 0.64436876665734 0.95210446300321 0.37500000000000 30.974 > 49 50 P 0.64436876665734 0.95210446300321 0.87500000000000 30.974 > 49 51 P 0.69226430365413 0.64436876665734 0.12500000000000 30.974 > 51 52 P 0.69226430365413 0.64436876665734 0.62500000000000 30.974 > 51 53 P 0.95210446300321 0.30773569634587 0.12500000000000 30.974 > 53 54 P 0.95210446300321 0.30773569634587 0.62500000000000 30.974 > 53 55 P 0.04789553699679 0.69226430365413 0.37500000000000 30.974 > 55 56 P 0.04789553699679 0.69226430365413 0.87500000000000 30.974 > 55 57 P 0.30773569634587 0.35563123334266 0.37500000000000 30.974 > 57 58 P 0.30773569634587 0.35563123334266 0.87500000000000 30.974 > 57 59 P 0.35563123334266 0.04789553699679 0.12500000000000 30.974 > 59 60 P 0.35563123334266 0.04789553699679 0.62500000000000 30.974 > 59 61 Ga 0.66666666666667 0.33333333333333 0.27493603577650 69.723 > 61 62 Ga 0.66666666666667 0.33333333333333 0.77493603577650 69.723 > 61 63 Ga 0.33333333333333 0.66666666666667 0.02493603577650 69.723 > 63 64 Ga 0.33333333333333 0.66666666666667 0.52493603577650 69.723 > 63 65 Ga 0.33333333333333 0.66666666666667 0.22506396422350 69.723 > 65 66 Ga 0.33333333333333 0.66666666666667 0.72506396422350 69.723 > 65 67 Ga 0.66666666666667 0.33333333333333 0.47506396422350 69.723 > 67 68 Ga 0.66666666666667 0.33333333333333 0.97506396422350 69.723 > 67 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8090083 -0.0000001 0.0000000 0.0000001 2.8090083 0.0000000 0.0000000 0.0000000 2.8883700 -------------------------- Born effective charges -------------------------- 1 H -0.2074644 -0.0190985 0.0000000 0.0591799 -0.2274611 0.0000000 -0.0000000 -0.0000000 -0.1930828 2 H -0.2398177 -0.0405007 0.0000000 0.0377777 -0.1951078 0.0000000 -0.0000000 -0.0000000 -0.1930828 3 H -0.2051062 -0.0578184 0.0000000 0.0204600 -0.2298194 0.0000000 -0.0000000 -0.0000000 -0.1930828 4 H -0.2051062 -0.0578184 0.0000000 0.0204600 -0.2298194 0.0000000 -0.0000000 -0.0000000 -0.1930828 5 H -0.2398177 -0.0405007 0.0000000 0.0377777 -0.1951078 0.0000000 -0.0000000 -0.0000000 -0.1930828 6 H -0.2074644 -0.0190985 0.0000000 0.0591799 -0.2274611 0.0000000 -0.0000000 -0.0000000 -0.1930828 7 O -1.3743408 0.6747828 0.0000000 0.9273882 -2.5567836 0.0000000 -0.0000000 -0.0000000 -1.5686499 8 O -2.9549333 -0.0148327 0.0000000 0.2377727 -0.9761911 0.0000000 -0.0000000 -0.0000000 -1.5686499 9 O -1.5674125 -1.0388582 0.0000000 -0.7862528 -2.3637119 0.0000000 -0.0000000 -0.0000000 -1.5686499 10 O -1.5674125 -1.0388582 0.0000000 -0.7862528 -2.3637119 0.0000000 -0.0000000 -0.0000000 -1.5686499 11 O -1.0825875 -0.2386392 0.2722494 -0.2668487 -1.7538987 0.8330869 0.2725258 0.7160941 -2.0227528 12 O -1.3671882 0.4311630 -0.5853497 0.4029535 -1.4692980 0.6523183 -0.4838928 0.5940613 -2.0227528 13 O -1.8049536 -0.1502096 0.8575991 -0.1784190 -1.0315326 0.1807685 0.7564186 0.1220328 -2.0227528 14 O -1.8049536 -0.1502096 -0.8575991 -0.1784190 -1.0315326 -0.1807685 -0.7564186 -0.1220328 -2.0227528 15 O -1.3671882 0.4311630 0.5853497 0.4029535 -1.4692980 -0.6523183 0.4838928 -0.5940613 -2.0227528 16 O -1.0825875 -0.2386392 -0.2722494 -0.2668487 -1.7538987 -0.8330869 -0.2725258 -0.7160941 -2.0227528 17 O -1.0825875 -0.2386392 0.2722494 -0.2668487 -1.7538987 0.8330869 0.2725258 0.7160941 -2.0227528 18 O -1.3671882 0.4311630 -0.5853497 0.4029535 -1.4692980 0.6523183 -0.4838928 0.5940613 -2.0227528 19 O -1.8049536 -0.1502096 0.8575991 -0.1784190 -1.0315326 0.1807685 0.7564186 0.1220328 -2.0227528 20 O -1.8049536 -0.1502096 -0.8575991 -0.1784190 -1.0315326 -0.1807685 -0.7564186 -0.1220328 -2.0227528 21 O -1.3671882 0.4311630 0.5853497 0.4029535 -1.4692980 -0.6523183 0.4838928 -0.5940613 -2.0227528 22 O -1.0825875 -0.2386392 -0.2722494 -0.2668487 -1.7538987 -0.8330869 -0.2725258 -0.7160941 -2.0227528 23 O -1.3743408 0.6747828 0.0000000 0.9273882 -2.5567836 0.0000000 -0.0000000 -0.0000000 -1.5686499 24 O -2.9549333 -0.0148327 0.0000000 0.2377727 -0.9761911 0.0000000 -0.0000000 -0.0000000 -1.5686499 25 P 2.0355171 -0.0685102 0.0000000 -0.7276413 3.6677103 0.0000000 -0.0000000 -0.0000000 3.3120918 26 P 3.6044057 -0.1781569 0.0000000 -0.8372881 2.0988217 0.0000000 -0.0000000 -0.0000000 3.3120918 27 P 2.9149183 1.2353639 0.0000000 0.5762327 2.7883091 0.0000000 -0.0000000 -0.0000000 3.3120918 28 P 2.9149183 1.2353639 0.0000000 0.5762327 2.7883091 0.0000000 -0.0000000 -0.0000000 3.3120918 29 P 3.6044057 -0.1781569 0.0000000 -0.8372881 2.0988217 0.0000000 -0.0000000 -0.0000000 3.3120918 30 P 2.0355171 -0.0685102 0.0000000 -0.7276413 3.6677103 0.0000000 -0.0000000 -0.0000000 3.3120918 31 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 32 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 33 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 34 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 0.0000 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: 0.00000003 (yzy) 0.00000003 (yzy) 0.00000003 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:52:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:52:16]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.939201476777081 0.000000000000000 0.000000000000000 b -3.969600738388540 6.875550164651883 0.000000000000000 c 0.000000000000000 0.000000000000000 7.272432630000000 Atomic positions (fractional): 1 H 0.97331011827629 0.82014994983081 0.75000000000000 1.008 2 H 0.15316016844548 0.97331011827629 0.25000000000000 1.008 3 H 0.82014994983081 0.84683983155452 0.25000000000000 1.008 4 H 0.17985005016919 0.15316016844548 0.75000000000000 1.008 5 H 0.84683983155452 0.02668988172371 0.75000000000000 1.008 6 H 0.02668988172371 0.17985005016919 0.25000000000000 1.008 7 O 0.61012286409475 0.12931479213455 0.75000000000000 15.999 8 O 0.48080807196019 0.61012286409475 0.25000000000000 15.999 9 O 0.12931479213455 0.51919192803981 0.25000000000000 15.999 10 O 0.87068520786545 0.48080807196019 0.75000000000000 15.999 11 O 0.43069305093044 0.16495390678069 0.07315481437831 15.999 12 O 0.26573914414975 0.43069305093044 0.57315481437831 15.999 13 O 0.16495390678069 0.73426085585025 0.57315481437831 15.999 14 O 0.83504609321931 0.26573914414975 0.07315481437831 15.999 15 O 0.73426085585025 0.56930694906956 0.07315481437831 15.999 16 O 0.56930694906956 0.83504609321931 0.57315481437831 15.999 17 O 0.56930694906956 0.83504609321931 0.92684518562169 15.999 18 O 0.73426085585025 0.56930694906956 0.42684518562169 15.999 19 O 0.83504609321931 0.26573914414975 0.42684518562169 15.999 20 O 0.16495390678069 0.73426085585025 0.92684518562169 15.999 21 O 0.26573914414975 0.43069305093044 0.92684518562169 15.999 22 O 0.43069305093044 0.16495390678069 0.42684518562169 15.999 23 O 0.38987713590526 0.87068520786545 0.25000000000000 15.999 24 O 0.51919192803981 0.38987713590526 0.75000000000000 15.999 25 P 0.64436876665734 0.95210446300321 0.75000000000000 30.974 26 P 0.69226430365413 0.64436876665734 0.25000000000000 30.974 27 P 0.95210446300321 0.30773569634587 0.25000000000000 30.974 28 P 0.04789553699679 0.69226430365413 0.75000000000000 30.974 29 P 0.30773569634587 0.35563123334266 0.75000000000000 30.974 30 P 0.35563123334266 0.04789553699679 0.25000000000000 30.974 31 Ga 0.66666666666667 0.33333333333333 0.54987207155300 69.723 32 Ga 0.33333333333333 0.66666666666667 0.04987207155300 69.723 33 Ga 0.33333333333333 0.66666666666667 0.45012792844700 69.723 34 Ga 0.66666666666667 0.33333333333333 0.95012792844700 69.723 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.939201476777081 0.000000000000000 0.000000000000000 b -3.969600738388540 6.875550164651883 0.000000000000000 c 0.000000000000000 0.000000000000000 14.544865260000000 Atomic positions (fractional): 1 H 0.97331011827629 0.82014994983081 0.37500000000000 1.008 > 1 2 H 0.97331011827629 0.82014994983081 0.87500000000000 1.008 > 1 3 H 0.15316016844548 0.97331011827629 0.12500000000000 1.008 > 3 4 H 0.15316016844548 0.97331011827629 0.62500000000000 1.008 > 3 5 H 0.82014994983081 0.84683983155452 0.12500000000000 1.008 > 5 6 H 0.82014994983081 0.84683983155452 0.62500000000000 1.008 > 5 7 H 0.17985005016919 0.15316016844548 0.37500000000000 1.008 > 7 8 H 0.17985005016919 0.15316016844548 0.87500000000000 1.008 > 7 9 H 0.84683983155452 0.02668988172371 0.37500000000000 1.008 > 9 10 H 0.84683983155452 0.02668988172371 0.87500000000000 1.008 > 9 11 H 0.02668988172371 0.17985005016919 0.12500000000000 1.008 > 11 12 H 0.02668988172371 0.17985005016919 0.62500000000000 1.008 > 11 13 O 0.61012286409475 0.12931479213455 0.37500000000000 15.999 > 13 14 O 0.61012286409475 0.12931479213455 0.87500000000000 15.999 > 13 15 O 0.48080807196019 0.61012286409475 0.12500000000000 15.999 > 15 16 O 0.48080807196019 0.61012286409475 0.62500000000000 15.999 > 15 17 O 0.12931479213455 0.51919192803981 0.12500000000000 15.999 > 17 18 O 0.12931479213455 0.51919192803981 0.62500000000000 15.999 > 17 19 O 0.87068520786545 0.48080807196019 0.37500000000000 15.999 > 19 20 O 0.87068520786545 0.48080807196019 0.87500000000000 15.999 > 19 21 O 0.43069305093044 0.16495390678069 0.03657740718915 15.999 > 21 22 O 0.43069305093044 0.16495390678069 0.53657740718915 15.999 > 21 23 O 0.26573914414975 0.43069305093044 0.28657740718915 15.999 > 23 24 O 0.26573914414975 0.43069305093044 0.78657740718915 15.999 > 23 25 O 0.16495390678069 0.73426085585025 0.28657740718915 15.999 > 25 26 O 0.16495390678069 0.73426085585025 0.78657740718915 15.999 > 25 27 O 0.83504609321931 0.26573914414975 0.03657740718915 15.999 > 27 28 O 0.83504609321931 0.26573914414975 0.53657740718915 15.999 > 27 29 O 0.73426085585025 0.56930694906956 0.03657740718915 15.999 > 29 30 O 0.73426085585025 0.56930694906956 0.53657740718915 15.999 > 29 31 O 0.56930694906956 0.83504609321931 0.28657740718915 15.999 > 31 32 O 0.56930694906956 0.83504609321931 0.78657740718915 15.999 > 31 33 O 0.56930694906956 0.83504609321931 0.46342259281085 15.999 > 33 34 O 0.56930694906956 0.83504609321931 0.96342259281085 15.999 > 33 35 O 0.73426085585025 0.56930694906956 0.21342259281085 15.999 > 35 36 O 0.73426085585025 0.56930694906956 0.71342259281085 15.999 > 35 37 O 0.83504609321931 0.26573914414975 0.21342259281085 15.999 > 37 38 O 0.83504609321931 0.26573914414975 0.71342259281085 15.999 > 37 39 O 0.16495390678069 0.73426085585025 0.46342259281085 15.999 > 39 40 O 0.16495390678069 0.73426085585025 0.96342259281085 15.999 > 39 41 O 0.26573914414975 0.43069305093044 0.46342259281085 15.999 > 41 42 O 0.26573914414975 0.43069305093044 0.96342259281085 15.999 > 41 43 O 0.43069305093044 0.16495390678069 0.21342259281085 15.999 > 43 44 O 0.43069305093044 0.16495390678069 0.71342259281085 15.999 > 43 45 O 0.38987713590526 0.87068520786545 0.12500000000000 15.999 > 45 46 O 0.38987713590526 0.87068520786545 0.62500000000000 15.999 > 45 47 O 0.51919192803981 0.38987713590526 0.37500000000000 15.999 > 47 48 O 0.51919192803981 0.38987713590526 0.87500000000000 15.999 > 47 49 P 0.64436876665734 0.95210446300321 0.37500000000000 30.974 > 49 50 P 0.64436876665734 0.95210446300321 0.87500000000000 30.974 > 49 51 P 0.69226430365413 0.64436876665734 0.12500000000000 30.974 > 51 52 P 0.69226430365413 0.64436876665734 0.62500000000000 30.974 > 51 53 P 0.95210446300321 0.30773569634587 0.12500000000000 30.974 > 53 54 P 0.95210446300321 0.30773569634587 0.62500000000000 30.974 > 53 55 P 0.04789553699679 0.69226430365413 0.37500000000000 30.974 > 55 56 P 0.04789553699679 0.69226430365413 0.87500000000000 30.974 > 55 57 P 0.30773569634587 0.35563123334266 0.37500000000000 30.974 > 57 58 P 0.30773569634587 0.35563123334266 0.87500000000000 30.974 > 57 59 P 0.35563123334266 0.04789553699679 0.12500000000000 30.974 > 59 60 P 0.35563123334266 0.04789553699679 0.62500000000000 30.974 > 59 61 Ga 0.66666666666667 0.33333333333333 0.27493603577650 69.723 > 61 62 Ga 0.66666666666667 0.33333333333333 0.77493603577650 69.723 > 61 63 Ga 0.33333333333333 0.66666666666667 0.02493603577650 69.723 > 63 64 Ga 0.33333333333333 0.66666666666667 0.52493603577650 69.723 > 63 65 Ga 0.33333333333333 0.66666666666667 0.22506396422350 69.723 > 65 66 Ga 0.33333333333333 0.66666666666667 0.72506396422350 69.723 > 65 67 Ga 0.66666666666667 0.33333333333333 0.47506396422350 69.723 > 67 68 Ga 0.66666666666667 0.33333333333333 0.97506396422350 69.723 > 67 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8090083 -0.0000001 0.0000000 0.0000001 2.8090083 0.0000000 0.0000000 0.0000000 2.8883700 -------------------------- Born effective charges -------------------------- 1 H -0.2074644 -0.0190985 0.0000000 0.0591799 -0.2274611 0.0000000 -0.0000000 -0.0000000 -0.1930828 2 H -0.2398177 -0.0405007 0.0000000 0.0377777 -0.1951078 0.0000000 -0.0000000 -0.0000000 -0.1930828 3 H -0.2051062 -0.0578184 0.0000000 0.0204600 -0.2298194 0.0000000 -0.0000000 -0.0000000 -0.1930828 4 H -0.2051062 -0.0578184 0.0000000 0.0204600 -0.2298194 0.0000000 -0.0000000 -0.0000000 -0.1930828 5 H -0.2398177 -0.0405007 0.0000000 0.0377777 -0.1951078 0.0000000 -0.0000000 -0.0000000 -0.1930828 6 H -0.2074644 -0.0190985 0.0000000 0.0591799 -0.2274611 0.0000000 -0.0000000 -0.0000000 -0.1930828 7 O -1.3743408 0.6747828 0.0000000 0.9273882 -2.5567836 0.0000000 -0.0000000 -0.0000000 -1.5686499 8 O -2.9549333 -0.0148327 0.0000000 0.2377727 -0.9761911 0.0000000 -0.0000000 -0.0000000 -1.5686499 9 O -1.5674125 -1.0388582 0.0000000 -0.7862528 -2.3637119 0.0000000 -0.0000000 -0.0000000 -1.5686499 10 O -1.5674125 -1.0388582 0.0000000 -0.7862528 -2.3637119 0.0000000 -0.0000000 -0.0000000 -1.5686499 11 O -1.0825875 -0.2386392 0.2722494 -0.2668487 -1.7538987 0.8330869 0.2725258 0.7160941 -2.0227528 12 O -1.3671882 0.4311630 -0.5853497 0.4029535 -1.4692980 0.6523183 -0.4838928 0.5940613 -2.0227528 13 O -1.8049536 -0.1502096 0.8575991 -0.1784190 -1.0315326 0.1807685 0.7564186 0.1220328 -2.0227528 14 O -1.8049536 -0.1502096 -0.8575991 -0.1784190 -1.0315326 -0.1807685 -0.7564186 -0.1220328 -2.0227528 15 O -1.3671882 0.4311630 0.5853497 0.4029535 -1.4692980 -0.6523183 0.4838928 -0.5940613 -2.0227528 16 O -1.0825875 -0.2386392 -0.2722494 -0.2668487 -1.7538987 -0.8330869 -0.2725258 -0.7160941 -2.0227528 17 O -1.0825875 -0.2386392 0.2722494 -0.2668487 -1.7538987 0.8330869 0.2725258 0.7160941 -2.0227528 18 O -1.3671882 0.4311630 -0.5853497 0.4029535 -1.4692980 0.6523183 -0.4838928 0.5940613 -2.0227528 19 O -1.8049536 -0.1502096 0.8575991 -0.1784190 -1.0315326 0.1807685 0.7564186 0.1220328 -2.0227528 20 O -1.8049536 -0.1502096 -0.8575991 -0.1784190 -1.0315326 -0.1807685 -0.7564186 -0.1220328 -2.0227528 21 O -1.3671882 0.4311630 0.5853497 0.4029535 -1.4692980 -0.6523183 0.4838928 -0.5940613 -2.0227528 22 O -1.0825875 -0.2386392 -0.2722494 -0.2668487 -1.7538987 -0.8330869 -0.2725258 -0.7160941 -2.0227528 23 O -1.3743408 0.6747828 0.0000000 0.9273882 -2.5567836 0.0000000 -0.0000000 -0.0000000 -1.5686499 24 O -2.9549333 -0.0148327 0.0000000 0.2377727 -0.9761911 0.0000000 -0.0000000 -0.0000000 -1.5686499 25 P 2.0355171 -0.0685102 0.0000000 -0.7276413 3.6677103 0.0000000 -0.0000000 -0.0000000 3.3120918 26 P 3.6044057 -0.1781569 0.0000000 -0.8372881 2.0988217 0.0000000 -0.0000000 -0.0000000 3.3120918 27 P 2.9149183 1.2353639 0.0000000 0.5762327 2.7883091 0.0000000 -0.0000000 -0.0000000 3.3120918 28 P 2.9149183 1.2353639 0.0000000 0.5762327 2.7883091 0.0000000 -0.0000000 -0.0000000 3.3120918 29 P 3.6044057 -0.1781569 0.0000000 -0.8372881 2.0988217 0.0000000 -0.0000000 -0.0000000 3.3120918 30 P 2.0355171 -0.0685102 0.0000000 -0.7276413 3.6677103 0.0000000 -0.0000000 -0.0000000 3.3120918 31 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 32 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 33 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 34 Ga 3.2518463 -0.2884998 0.0000000 0.2884998 3.2518463 0.0000000 -0.0000000 -0.0000000 3.7427196 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (yzy) 0.00000003 (yzy) 0.00000003 (yyz) Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) --------------------------- 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 ... [ 7 7 7 ] 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: 0.57, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 36 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 2.269 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 5.559 ( 0.000 0.000 0.000) 0.000 5.559 ( 0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.630 ( 0.000 0.000 0.000) 0.000 6.939 ( 0.000 0.000 0.000) 0.000 7.191 ( 0.000 0.000 0.000) 0.000 7.470 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 7.905 ( 0.000 0.000 0.000) 0.000 7.905 ( 0.000 0.000 0.000) 0.000 8.128 ( 0.000 0.000 0.000) 0.000 8.128 ( 0.000 0.000 0.000) 0.000 8.138 ( 0.000 0.000 0.000) 0.000 10.261 ( 0.000 0.000 0.000) 0.000 10.261 ( 0.000 0.000 0.000) 0.000 10.849 ( 0.000 0.000 0.000) 0.000 10.935 ( 0.000 0.000 0.000) 0.000 10.935 ( 0.000 0.000 0.000) 0.000 10.988 ( 0.000 0.000 0.000) 0.000 10.988 ( 0.000 0.000 0.000) 0.000 11.174 ( 0.000 0.000 0.000) 0.000 11.301 ( 0.000 0.000 0.000) 0.000 11.301 ( 0.000 0.000 0.000) 0.000 11.358 ( 0.000 0.000 0.000) 0.000 12.423 ( 0.000 0.000 0.000) 0.000 12.850 ( 0.000 0.000 0.000) 0.000 12.850 ( 0.000 0.000 0.000) 0.000 12.966 ( 0.000 0.000 0.000) 0.000 12.966 ( 0.000 0.000 0.000) 0.000 13.514 ( 0.000 0.000 0.000) 0.000 13.663 ( 0.000 0.000 0.000) 0.000 14.915 ( 0.000 0.000 0.000) 0.000 14.915 ( 0.000 0.000 0.000) 0.000 15.356 ( 0.000 0.000 0.000) 0.000 15.356 ( 0.000 0.000 0.000) 0.000 15.431 ( 0.000 0.000 0.000) 0.000 15.460 ( 0.000 0.000 0.000) 0.000 15.869 ( 0.000 0.000 0.000) 0.000 15.869 ( 0.000 0.000 0.000) 0.000 16.020 ( 0.000 0.000 0.000) 0.000 16.020 ( 0.000 0.000 0.000) 0.000 16.361 ( 0.000 0.000 0.000) 0.000 16.740 ( 0.000 0.000 0.000) 0.000 27.549 ( 0.000 0.000 0.000) 0.000 27.549 ( 0.000 0.000 0.000) 0.000 28.060 ( 0.000 0.000 0.000) 0.000 28.060 ( 0.000 0.000 0.000) 0.000 28.594 ( 0.000 0.000 0.000) 0.000 28.594 ( 0.000 0.000 0.000) 0.000 28.642 ( 0.000 0.000 0.000) 0.000 28.648 ( 0.000 0.000 0.000) 0.000 28.648 ( 0.000 0.000 0.000) 0.000 28.774 ( 0.000 0.000 0.000) 0.000 28.774 ( 0.000 0.000 0.000) 0.000 28.853 ( 0.000 0.000 0.000) 0.000 28.892 ( 0.000 0.000 0.000) 0.000 28.892 ( 0.000 0.000 0.000) 0.000 29.074 ( 0.000 0.000 0.000) 0.000 29.369 ( 0.000 0.000 0.000) 0.000 30.235 ( 0.000 0.000 0.000) 0.000 30.545 ( 0.000 0.000 0.000) 0.000 31.414 ( 0.000 0.000 0.000) 0.000 31.414 ( 0.000 0.000 0.000) 0.000 31.574 ( 0.000 0.000 0.000) 0.000 31.574 ( 0.000 0.000 0.000) 0.000 31.898 ( 0.000 0.000 0.000) 0.000 32.930 ( 0.000 0.000 0.000) 0.000 32.930 ( 0.000 0.000 0.000) 0.000 33.084 ( 0.000 0.000 0.000) 0.000 33.084 ( 0.000 0.000 0.000) 0.000 34.304 ( 0.000 0.000 0.000) 0.000 34.824 ( 0.000 0.000 0.000) 0.000 35.390 ( 0.000 0.000 0.000) 0.000 72.932 ( 0.000 0.000 0.000) 0.000 73.015 ( 0.000 0.000 0.000) 0.000 73.229 ( 0.000 0.000 0.000) 0.000 73.229 ( 0.000 0.000 0.000) 0.000 73.240 ( 0.000 0.000 0.000) 0.000 73.240 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 16.017 9.279 0.000) 18.511 0.629 ( 25.238 14.604 0.000) 29.159 0.895 ( 35.771 20.661 0.000) 41.309 2.096 ( -10.827 -6.247 0.000) 12.500 2.744 ( 0.382 0.857 0.000) 0.938 2.842 ( 5.752 0.821 0.000) 5.810 2.951 ( 1.729 4.719 0.000) 5.026 3.017 ( 9.167 3.375 0.000) 9.769 3.532 ( -6.820 -2.917 0.000) 7.417 3.620 ( 0.611 -0.779 0.000) 0.990 3.641 ( -7.010 -4.270 0.000) 8.209 3.699 ( -3.281 -1.616 0.000) 3.658 3.847 ( 3.441 1.886 0.000) 3.924 4.108 ( -0.549 0.266 0.000) 0.610 4.141 ( 1.580 0.494 0.000) 1.655 4.720 ( -4.290 -2.483 0.000) 4.956 5.511 ( -3.569 -1.830 0.000) 4.011 5.515 ( -2.948 -1.906 0.000) 3.511 5.607 ( -0.611 -0.360 0.000) 0.710 5.893 ( -6.736 -3.838 0.000) 7.752 5.900 ( -2.116 -1.224 0.000) 2.445 6.372 ( 1.126 0.710 0.000) 1.331 6.387 ( -4.415 -2.176 0.000) 4.922 6.391 ( 2.233 1.233 0.000) 2.551 6.738 ( 0.767 0.867 0.000) 1.157 6.975 ( 2.493 1.188 0.000) 2.762 7.256 ( 5.036 2.875 0.000) 5.799 7.360 ( -7.103 -4.046 0.000) 8.175 7.364 ( 2.978 -0.285 0.000) 2.991 7.661 ( 0.776 0.377 0.000) 0.863 7.718 ( 3.480 2.058 0.000) 4.043 7.910 ( 2.746 -4.006 0.000) 4.857 7.926 ( -1.680 8.100 0.000) 8.272 8.127 ( 0.675 -1.531 0.000) 1.673 8.204 ( 5.000 2.698 0.000) 5.681 8.451 ( -0.236 -0.087 0.000) 0.252 10.287 ( 2.067 1.367 0.000) 2.478 10.842 ( -0.944 -0.518 0.000) 1.077 10.862 ( -3.304 -2.914 0.000) 4.405 10.940 ( -2.922 -2.222 0.000) 3.671 10.950 ( -1.789 -0.390 0.000) 1.831 10.950 ( 0.268 1.088 0.000) 1.121 11.152 ( 1.800 -0.580 0.000) 1.891 11.157 ( -0.798 0.999 0.000) 1.279 11.288 ( -2.769 -1.705 0.000) 3.252 11.375 ( 4.932 2.878 0.000) 5.711 11.411 ( 5.394 3.160 0.000) 6.252 12.364 ( -4.707 -2.720 0.000) 5.436 12.805 ( -3.058 -1.941 0.000) 3.622 12.857 ( -1.012 -0.522 0.000) 1.139 12.965 ( 0.080 -0.329 0.000) 0.338 13.004 ( 2.577 1.907 0.000) 3.206 13.475 ( -2.888 -1.520 0.000) 3.263 13.627 ( -2.785 -1.710 0.000) 3.268 14.869 ( -3.083 -2.060 0.000) 3.707 14.913 ( -0.563 0.044 0.000) 0.565 15.238 ( -5.157 -3.290 0.000) 6.117 15.376 ( 0.904 0.885 0.000) 1.265 15.493 ( 2.943 1.517 0.000) 3.310 15.547 ( 5.355 3.134 0.000) 6.204 15.909 ( 3.122 1.873 0.000) 3.641 16.014 ( -0.319 -0.437 0.000) 0.541 16.050 ( 2.186 1.460 0.000) 2.629 16.379 ( 1.387 0.665 0.000) 1.538 16.600 ( -2.285 -1.200 0.000) 2.581 16.734 ( -0.688 -0.403 0.000) 0.798 27.562 ( 1.009 0.651 0.000) 1.201 27.619 ( 5.500 3.110 0.000) 6.319 28.014 ( -2.934 -1.916 0.000) 3.504 28.399 ( -2.717 -1.844 0.000) 3.284 28.564 ( -3.187 0.659 0.000) 3.254 28.617 ( 2.290 -1.103 0.000) 2.542 28.639 ( 0.910 0.812 0.000) 1.220 28.708 ( 3.148 2.897 0.000) 4.278 28.758 ( -1.121 -0.639 0.000) 1.290 28.767 ( -0.430 -0.258 0.000) 0.501 28.901 ( 0.619 0.364 0.000) 0.718 28.917 ( 1.893 1.087 0.000) 2.183 28.932 ( 6.034 2.608 0.000) 6.574 29.083 ( 0.691 0.399 0.000) 0.797 29.248 ( -3.003 -1.782 0.000) 3.492 29.357 ( -0.957 -0.553 0.000) 1.106 30.198 ( -2.843 -1.647 0.000) 3.285 30.485 ( -4.727 -2.722 0.000) 5.455 31.400 ( 0.180 -1.907 0.000) 1.916 31.432 ( 0.812 2.436 0.000) 2.568 31.609 ( 2.157 1.232 0.000) 2.484 31.871 ( -2.022 -1.161 0.000) 2.332 32.854 ( -5.328 -3.059 0.000) 6.143 32.918 ( -0.866 -0.531 0.000) 1.016 33.097 ( 0.344 1.159 0.000) 1.209 33.099 ( 1.318 -0.185 0.000) 1.331 33.568 ( 5.075 2.951 0.000) 5.871 34.382 ( 5.968 3.445 0.000) 6.891 34.781 ( -3.529 -2.029 0.000) 4.070 35.347 ( -3.459 -1.997 0.000) 3.995 72.932 ( -0.029 -0.017 0.000) 0.033 73.015 ( 0.044 0.025 0.000) 0.051 73.229 ( 0.053 0.030 0.000) 0.060 73.240 ( 0.004 -0.028 0.000) 0.029 73.242 ( 0.136 0.110 0.000) 0.175 73.300 ( -0.163 -0.094 0.000) 0.188 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 16.389 9.795 0.000) 19.093 1.180 ( 19.924 11.314 0.000) 22.912 1.682 ( 28.868 17.291 0.000) 33.650 1.837 ( -10.206 -6.083 0.000) 11.881 2.765 ( 0.104 1.886 0.000) 1.889 2.885 ( 1.894 -5.041 0.000) 5.385 3.073 ( 2.954 8.761 0.000) 9.245 3.231 ( 9.893 1.048 0.000) 9.949 3.362 ( -8.811 -0.058 0.000) 8.811 3.380 ( -14.111 -8.809 0.000) 16.635 3.614 ( -3.793 -1.579 0.000) 4.109 3.622 ( 1.852 -3.202 0.000) 3.699 3.954 ( 5.908 2.632 0.000) 6.468 4.118 ( 0.113 2.639 0.000) 2.641 4.153 ( 0.078 -1.283 0.000) 1.285 4.576 ( -7.557 -4.140 0.000) 8.617 5.424 ( -4.027 -0.526 0.000) 4.061 5.445 ( -1.939 -2.407 0.000) 3.091 5.596 ( -0.064 -0.140 0.000) 0.154 5.691 ( -8.266 -4.642 0.000) 9.480 5.834 ( -3.121 -1.819 0.000) 3.613 6.382 ( 1.703 2.585 0.000) 3.096 6.427 ( 2.949 2.179 0.000) 3.667 6.458 ( 3.636 1.666 0.000) 3.999 6.668 ( -4.560 -2.976 0.000) 5.445 7.014 ( 0.514 -0.431 0.000) 0.670 7.172 ( -7.981 -4.787 0.000) 9.306 7.405 ( 6.493 4.193 0.000) 7.729 7.418 ( 3.405 -1.818 0.000) 3.860 7.682 ( 1.140 0.079 0.000) 1.143 7.775 ( 0.846 0.805 0.000) 1.168 7.918 ( 2.381 -3.225 0.000) 4.009 8.021 ( -1.066 12.960 0.000) 13.004 8.129 ( 1.742 -2.024 0.000) 2.670 8.316 ( 5.721 -1.969 0.000) 6.050 8.445 ( -0.706 1.856 0.000) 1.986 10.354 ( 2.736 2.475 0.000) 3.689 10.762 ( -2.616 -3.033 0.000) 4.005 10.850 ( 0.804 0.115 0.000) 0.812 10.867 ( -2.197 -2.230 0.000) 3.130 10.924 ( -0.413 1.071 0.000) 1.148 10.991 ( 1.660 1.936 0.000) 2.551 11.106 ( -2.339 -1.419 0.000) 2.736 11.176 ( -0.907 -0.294 0.000) 0.953 11.188 ( -4.809 -3.248 0.000) 5.803 11.506 ( 5.764 2.758 0.000) 6.390 11.558 ( 5.610 3.998 0.000) 6.888 12.218 ( -6.814 -4.004 0.000) 7.903 12.723 ( -3.184 -2.047 0.000) 3.786 12.826 ( -1.488 -0.746 0.000) 1.664 12.960 ( 0.100 -1.002 0.000) 1.007 13.086 ( 3.844 2.355 0.000) 4.508 13.403 ( -3.880 0.482 0.000) 3.910 13.538 ( -3.488 -3.847 0.000) 5.193 14.790 ( -2.493 -2.495 0.000) 3.527 14.881 ( -3.086 0.049 0.000) 3.086 15.151 ( -1.208 -2.094 0.000) 2.417 15.392 ( -0.085 0.773 0.000) 0.778 15.582 ( 3.970 2.170 0.000) 4.524 15.652 ( 3.206 1.777 0.000) 3.665 15.992 ( 0.800 2.269 0.000) 2.406 16.010 ( 2.651 -0.582 0.000) 2.714 16.119 ( 3.151 2.312 0.000) 3.908 16.406 ( 0.673 -0.842 0.000) 1.078 16.550 ( -1.554 0.244 0.000) 1.574 16.703 ( -1.845 -1.185 0.000) 2.192 27.595 ( 1.533 0.917 0.000) 1.786 27.778 ( 6.306 3.929 0.000) 7.430 27.959 ( 0.210 -1.406 0.000) 1.421 28.318 ( -3.889 -1.810 0.000) 4.290 28.510 ( -3.937 1.621 0.000) 4.257 28.653 ( 2.664 -0.369 0.000) 2.689 28.674 ( 1.940 0.162 0.000) 1.947 28.730 ( -1.012 -0.565 0.000) 1.159 28.758 ( -0.291 -0.194 0.000) 0.350 28.793 ( 1.894 3.725 0.000) 4.178 28.915 ( 0.415 0.256 0.000) 0.488 28.971 ( 2.409 1.382 0.000) 2.777 29.079 ( 7.848 -0.527 0.000) 7.866 29.103 ( 0.829 0.476 0.000) 0.956 29.149 ( -5.629 -1.010 0.000) 5.719 29.327 ( -1.451 -0.837 0.000) 1.675 30.118 ( -3.300 -1.988 0.000) 3.853 30.339 ( -6.808 -3.811 0.000) 7.803 31.392 ( 1.015 -1.852 0.000) 2.112 31.498 ( 2.553 3.832 0.000) 4.605 31.646 ( 0.815 0.165 0.000) 0.831 31.817 ( -2.251 -1.127 0.000) 2.517 32.718 ( -5.348 -3.058 0.000) 6.160 32.895 ( -0.820 -0.565 0.000) 0.996 33.109 ( -0.022 0.630 0.000) 0.630 33.124 ( 1.246 0.138 0.000) 1.253 33.727 ( 7.501 4.412 0.000) 8.702 34.559 ( 8.091 4.673 0.000) 9.344 34.664 ( -5.878 -3.358 0.000) 6.770 35.233 ( -5.693 -3.288 0.000) 6.574 72.931 ( -0.032 -0.019 0.000) 0.037 73.017 ( 0.055 0.032 0.000) 0.064 73.231 ( 0.106 0.061 0.000) 0.122 73.239 ( -0.030 -0.059 0.000) 0.066 73.247 ( 0.191 0.155 0.000) 0.246 73.295 ( -0.236 -0.138 0.000) 0.273 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 11.417 7.235 0.000) 13.516 1.529 ( 8.172 4.366 0.000) 9.265 1.606 ( -7.979 -5.204 0.000) 9.526 2.259 ( 16.589 11.101 0.000) 19.960 2.781 ( -0.038 0.884 0.000) 0.885 2.845 ( -0.752 -2.234 0.000) 2.357 3.014 ( -12.896 -8.717 0.000) 15.566 3.192 ( 4.605 -1.216 0.000) 4.763 3.233 ( -5.862 4.222 0.000) 7.224 3.377 ( 3.423 0.856 0.000) 3.528 3.545 ( -1.944 -0.878 0.000) 2.133 3.620 ( 0.936 -1.873 0.000) 2.094 4.110 ( 7.377 2.838 0.000) 7.904 4.130 ( -0.846 -0.548 0.000) 1.008 4.152 ( 0.682 1.305 0.000) 1.473 4.382 ( -8.180 -3.575 0.000) 8.927 5.358 ( -2.671 0.346 0.000) 2.693 5.429 ( 2.064 -0.148 0.000) 2.069 5.538 ( -4.698 -2.819 0.000) 5.479 5.603 ( 0.528 0.178 0.000) 0.557 5.768 ( -1.854 -1.064 0.000) 2.138 6.420 ( -0.872 1.619 0.000) 1.839 6.484 ( 1.146 0.904 0.000) 1.460 6.555 ( 3.620 1.898 0.000) 4.088 6.610 ( 1.120 -1.324 0.000) 1.734 6.985 ( -1.695 -0.963 0.000) 1.950 7.003 ( -4.875 -2.904 0.000) 5.674 7.445 ( 1.195 -0.739 0.000) 1.405 7.542 ( 3.449 2.619 0.000) 4.331 7.707 ( 2.033 -0.315 0.000) 2.058 7.762 ( -2.192 -0.324 0.000) 2.216 7.930 ( 1.125 -0.800 0.000) 1.381 8.094 ( -0.776 3.984 0.000) 4.059 8.138 ( 0.321 -0.853 0.000) 0.911 8.389 ( 4.450 -0.064 0.000) 4.450 8.452 ( -1.525 0.901 0.000) 1.771 10.417 ( 1.252 1.547 0.000) 1.990 10.706 ( -0.820 -1.519 0.000) 1.726 10.823 ( -0.700 -0.913 0.000) 1.151 10.874 ( 1.096 0.324 0.000) 1.143 10.958 ( 1.820 2.478 0.000) 3.075 11.045 ( 1.690 0.011 0.000) 1.690 11.060 ( -0.394 0.812 0.000) 0.903 11.070 ( -3.885 -3.231 0.000) 5.054 11.125 ( -3.254 -1.315 0.000) 3.510 11.615 ( 3.312 0.903 0.000) 3.433 11.668 ( 2.239 2.541 0.000) 3.387 12.074 ( -4.014 -2.492 0.000) 4.725 12.665 ( -1.289 -0.812 0.000) 1.524 12.798 ( -0.721 -0.374 0.000) 0.812 12.951 ( 0.029 -0.695 0.000) 0.696 13.175 ( 3.424 0.455 0.000) 3.454 13.359 ( -3.884 4.668 0.000) 6.073 13.443 ( -0.894 -5.282 0.000) 5.357 14.742 ( -0.618 -1.220 0.000) 1.367 14.826 ( -2.177 0.105 0.000) 2.180 15.135 ( 0.339 -0.675 0.000) 0.755 15.394 ( -0.182 0.329 0.000) 0.376 15.659 ( 2.097 1.326 0.000) 2.481 15.696 ( 0.607 0.178 0.000) 0.633 15.990 ( -0.281 0.032 0.000) 0.283 16.068 ( 1.504 0.532 0.000) 1.595 16.207 ( 3.189 2.469 0.000) 4.033 16.363 ( -2.273 -2.554 0.000) 3.419 16.575 ( 1.936 2.378 0.000) 3.066 16.646 ( -2.455 -1.935 0.000) 3.126 27.626 ( 0.799 0.458 0.000) 0.921 27.846 ( 0.006 0.464 0.000) 0.464 28.046 ( 7.027 1.106 0.000) 7.113 28.223 ( -5.151 -0.516 0.000) 5.177 28.465 ( -1.928 0.584 0.000) 2.014 28.698 ( 1.861 0.092 0.000) 1.863 28.703 ( 0.718 0.566 0.000) 0.914 28.713 ( -0.374 -0.206 0.000) 0.427 28.753 ( -0.085 -0.064 0.000) 0.107 28.842 ( 0.529 1.331 0.000) 1.432 28.921 ( 0.123 0.080 0.000) 0.147 29.018 ( 1.219 0.702 0.000) 1.407 29.035 ( -2.222 -3.358 0.000) 4.027 29.118 ( 0.355 0.200 0.000) 0.408 29.194 ( 2.517 1.703 0.000) 3.040 29.297 ( -0.826 -0.475 0.000) 0.953 30.061 ( -1.050 -0.753 0.000) 1.292 30.202 ( -3.772 -1.985 0.000) 4.262 31.395 ( 0.635 -0.749 0.000) 0.983 31.578 ( 1.508 2.836 0.000) 3.212 31.647 ( 0.442 -1.180 0.000) 1.260 31.774 ( -1.438 -0.395 0.000) 1.491 32.624 ( -2.142 -1.223 0.000) 2.466 32.880 ( -0.311 -0.233 0.000) 0.388 33.112 ( -0.066 0.214 0.000) 0.224 33.141 ( 0.486 0.067 0.000) 0.491 33.888 ( 4.567 2.691 0.000) 5.301 34.532 ( -3.932 -2.245 0.000) 4.528 34.734 ( 5.391 3.114 0.000) 6.226 35.098 ( -4.500 -2.599 0.000) 5.196 72.931 ( -0.013 -0.008 0.000) 0.015 73.018 ( 0.025 0.014 0.000) 0.029 73.234 ( 0.104 0.066 0.000) 0.123 73.238 ( -0.069 -0.066 0.000) 0.095 73.251 ( 0.103 0.081 0.000) 0.131 73.291 ( -0.125 -0.074 0.000) 0.146 ======================= Grid point 8 (5/36) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 9.713 16.447 0.000) 19.101 1.016 ( 11.498 20.015 0.000) 23.082 1.506 ( 18.850 32.090 0.000) 37.217 1.903 ( -6.220 -10.618 0.000) 12.306 2.770 ( 1.752 -0.691 0.000) 1.883 2.882 ( -3.484 6.663 0.000) 7.519 3.035 ( 7.490 -2.473 0.000) 7.888 3.154 ( 1.800 10.664 0.000) 10.815 3.425 ( -0.085 -5.943 0.000) 5.944 3.458 ( -8.202 -13.399 0.000) 15.710 3.639 ( -2.019 3.058 0.000) 3.664 3.647 ( -1.095 -2.854 0.000) 3.057 3.919 ( 2.376 5.060 0.000) 5.590 4.068 ( -0.546 -3.301 0.000) 3.346 4.180 ( 0.716 1.695 0.000) 1.840 4.627 ( -3.490 -6.168 0.000) 7.087 5.435 ( -2.078 -4.540 0.000) 4.993 5.474 ( -1.212 -1.698 0.000) 2.086 5.598 ( -0.173 -0.185 0.000) 0.253 5.749 ( -4.901 -8.814 0.000) 10.085 5.854 ( -1.772 -3.043 0.000) 3.521 6.367 ( 1.376 0.211 0.000) 1.392 6.407 ( 1.959 2.873 0.000) 3.477 6.440 ( 1.650 3.327 0.000) 3.713 6.665 ( -4.069 -7.006 0.000) 8.102 6.993 ( -0.585 0.214 0.000) 0.623 7.220 ( -4.991 -8.293 0.000) 9.678 7.365 ( 4.186 6.611 0.000) 7.825 7.478 ( 1.270 10.045 0.000) 10.125 7.677 ( 0.237 1.062 0.000) 1.088 7.767 ( 1.263 1.818 0.000) 2.214 7.847 ( 0.346 -0.952 0.000) 1.013 8.017 ( 6.292 -0.029 0.000) 6.292 8.179 ( 2.753 1.388 0.000) 3.083 8.251 ( -2.977 6.278 0.000) 6.948 8.452 ( 0.816 -0.659 0.000) 1.048 10.341 ( 2.682 3.422 0.000) 4.347 10.826 ( -2.215 -1.087 0.000) 2.467 10.849 ( -1.976 0.631 0.000) 2.074 10.893 ( -2.643 -1.749 0.000) 3.169 10.907 ( 2.139 -2.099 0.000) 2.997 10.917 ( 0.724 -1.956 0.000) 2.086 11.115 ( -1.526 -2.448 0.000) 2.885 11.197 ( 0.367 0.430 0.000) 0.565 11.223 ( -2.814 -4.281 0.000) 5.123 11.461 ( 2.713 5.124 0.000) 5.798 11.523 ( 4.050 6.318 0.000) 7.504 12.263 ( -3.788 -6.495 0.000) 7.519 12.735 ( -2.494 -3.993 0.000) 4.708 12.857 ( 0.105 -0.013 0.000) 0.105 12.945 ( -1.260 -0.794 0.000) 1.490 13.075 ( 2.730 4.308 0.000) 5.100 13.407 ( -1.591 -5.255 0.000) 5.490 13.575 ( -2.460 -2.692 0.000) 3.647 14.807 ( -2.434 -2.964 0.000) 3.835 14.912 ( 0.915 -0.958 0.000) 1.325 15.129 ( -4.199 -5.284 0.000) 6.750 15.434 ( 2.441 2.813 0.000) 3.724 15.529 ( 1.240 2.808 0.000) 3.070 15.634 ( 2.259 3.964 0.000) 4.563 15.971 ( 2.053 2.465 0.000) 3.208 16.014 ( 0.023 1.689 0.000) 1.689 16.095 ( 1.958 2.636 0.000) 3.284 16.415 ( 0.663 2.824 0.000) 2.901 16.547 ( -1.260 -3.745 0.000) 3.951 16.713 ( -0.999 -1.616 0.000) 1.900 27.588 ( 0.943 1.550 0.000) 1.814 27.732 ( 4.205 7.152 0.000) 8.297 27.969 ( -1.803 -1.383 0.000) 2.272 28.324 ( -2.278 -4.329 0.000) 4.892 28.570 ( 4.533 -2.666 0.000) 5.259 28.641 ( -3.385 4.375 0.000) 5.532 28.658 ( 0.839 1.179 0.000) 1.447 28.740 ( -0.532 -0.971 0.000) 1.107 28.754 ( -0.434 -0.692 0.000) 0.817 28.768 ( 4.119 1.334 0.000) 4.330 28.922 ( 0.739 1.239 0.000) 1.442 28.947 ( 1.083 1.906 0.000) 2.192 28.981 ( -1.835 2.030 0.000) 2.736 29.097 ( 0.485 0.842 0.000) 0.972 29.216 ( -0.249 -0.532 0.000) 0.588 29.336 ( -0.806 -1.397 0.000) 1.613 30.137 ( -2.204 -3.730 0.000) 4.333 30.381 ( -3.870 -6.830 0.000) 7.851 31.407 ( -2.095 2.696 0.000) 3.414 31.461 ( 3.785 0.515 0.000) 3.819 31.649 ( 0.983 1.885 0.000) 2.126 31.832 ( -1.216 -2.272 0.000) 2.577 32.748 ( -3.526 -6.153 0.000) 7.092 32.912 ( -0.117 -0.056 0.000) 0.130 33.090 ( -0.088 -0.562 0.000) 0.569 33.128 ( 0.666 1.462 0.000) 1.607 33.684 ( 4.521 7.713 0.000) 8.940 34.508 ( 4.614 7.990 0.000) 9.226 34.695 ( -3.473 -6.067 0.000) 6.991 35.269 ( -3.074 -5.323 0.000) 6.147 72.932 ( -0.018 -0.030 0.000) 0.035 73.016 ( 0.034 0.059 0.000) 0.068 73.230 ( 0.041 0.074 0.000) 0.085 73.240 ( -0.048 -0.025 0.000) 0.054 73.246 ( 0.194 0.273 0.000) 0.335 73.296 ( -0.170 -0.292 0.000) 0.338 ======================= Grid point 9 (6/36) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 11.755 13.271 0.000) 17.729 1.386 ( 11.598 8.366 0.000) 14.300 1.681 ( -7.465 -8.070 0.000) 10.993 2.119 ( 16.909 20.937 0.000) 26.912 2.743 ( -0.548 -5.843 0.000) 5.869 2.893 ( -2.891 6.104 0.000) 6.754 3.088 ( 4.316 -4.914 0.000) 6.540 3.104 ( -12.143 -16.133 0.000) 20.192 3.318 ( 4.469 8.195 0.000) 9.334 3.419 ( -0.874 2.226 0.000) 2.391 3.607 ( -2.334 1.090 0.000) 2.576 3.610 ( -3.443 3.080 0.000) 4.620 4.036 ( 2.615 -6.715 0.000) 7.206 4.037 ( 4.656 5.639 0.000) 7.312 4.192 ( -0.587 0.788 0.000) 0.982 4.478 ( -6.176 -5.316 0.000) 8.149 5.389 ( 1.347 -1.262 0.000) 1.846 5.432 ( -3.198 0.211 0.000) 3.205 5.581 ( -4.884 -5.390 0.000) 7.273 5.605 ( 0.339 1.231 0.000) 1.276 5.784 ( -2.148 -2.870 0.000) 3.585 6.357 ( 0.555 -10.090 0.000) 10.105 6.484 ( 1.614 2.822 0.000) 3.251 6.522 ( 3.545 4.701 0.000) 5.888 6.571 ( 1.279 0.912 0.000) 1.571 6.948 ( -1.436 -5.023 0.000) 5.224 7.034 ( -5.329 -8.091 0.000) 9.689 7.519 ( 4.622 6.147 0.000) 7.691 7.593 ( -3.289 15.294 0.000) 15.643 7.685 ( -0.043 0.399 0.000) 0.401 7.783 ( -0.472 -0.513 0.000) 0.697 7.892 ( 3.689 0.767 0.000) 3.767 8.089 ( 2.160 -1.220 0.000) 2.481 8.204 ( -4.504 -0.256 0.000) 4.512 8.291 ( 5.594 4.147 0.000) 6.964 8.457 ( 0.282 -1.936 0.000) 1.957 10.433 ( 1.918 4.467 0.000) 4.861 10.745 ( -4.317 1.514 0.000) 4.575 10.840 ( -1.785 -0.106 0.000) 1.788 10.858 ( 1.200 0.696 0.000) 1.387 10.933 ( 2.243 -0.447 0.000) 2.287 10.959 ( 5.308 -2.637 0.000) 5.927 11.057 ( -1.422 -3.003 0.000) 3.323 11.115 ( -4.242 -3.083 0.000) 5.244 11.159 ( -2.731 -3.057 0.000) 4.099 11.563 ( 3.629 2.857 0.000) 4.619 11.645 ( 3.084 2.949 0.000) 4.267 12.123 ( -4.450 -4.298 0.000) 6.186 12.658 ( -1.321 -3.377 0.000) 3.626 12.850 ( -2.359 2.668 0.000) 3.561 12.932 ( 1.096 -0.808 0.000) 1.362 13.142 ( 0.528 1.287 0.000) 1.391 13.361 ( 2.921 -4.135 0.000) 5.063 13.485 ( -5.256 -0.589 0.000) 5.289 14.752 ( -1.266 -0.348 0.000) 1.313 14.893 ( -3.640 0.497 0.000) 3.674 15.035 ( 2.235 -7.242 0.000) 7.579 15.474 ( -2.345 5.299 0.000) 5.794 15.608 ( 4.381 0.837 0.000) 4.461 15.689 ( 0.738 1.120 0.000) 1.341 15.982 ( 0.103 -1.074 0.000) 1.079 16.083 ( 1.063 5.205 0.000) 5.313 16.170 ( 3.531 2.256 0.000) 4.190 16.403 ( -3.957 0.074 0.000) 3.958 16.537 ( 3.300 -0.997 0.000) 3.447 16.664 ( -2.095 -2.421 0.000) 3.202 27.616 ( 0.686 0.643 0.000) 0.940 27.880 ( 2.121 5.748 0.000) 6.127 27.954 ( 2.165 1.572 0.000) 2.676 28.252 ( -1.208 -3.964 0.000) 4.144 28.592 ( -7.004 4.427 0.000) 8.285 28.638 ( 4.631 -1.507 0.000) 4.870 28.693 ( 1.555 1.778 0.000) 2.361 28.721 ( -0.698 -0.290 0.000) 0.756 28.744 ( 0.196 -0.922 0.000) 0.942 28.841 ( 2.693 -0.522 0.000) 2.743 28.913 ( -0.273 -8.120 0.000) 8.124 28.940 ( -0.569 1.950 0.000) 2.031 28.993 ( 2.113 0.737 0.000) 2.238 29.113 ( 0.399 0.305 0.000) 0.502 29.243 ( -0.077 4.780 0.000) 4.781 29.305 ( -0.939 -1.111 0.000) 1.454 30.066 ( -1.446 -2.275 0.000) 2.696 30.234 ( -4.153 -5.882 0.000) 7.201 31.412 ( -1.055 3.670 0.000) 3.819 31.546 ( 4.481 0.877 0.000) 4.566 31.653 ( -1.738 -0.222 0.000) 1.752 31.799 ( -0.891 -0.271 0.000) 0.932 32.634 ( -2.443 -4.290 0.000) 4.937 32.911 ( -1.067 1.858 0.000) 2.143 33.082 ( 0.806 -2.114 0.000) 2.263 33.150 ( 0.160 1.216 0.000) 1.227 33.866 ( 5.153 8.714 0.000) 10.123 34.545 ( -4.200 -7.950 0.000) 8.991 34.686 ( 5.632 7.119 0.000) 9.077 35.139 ( -4.491 -5.637 0.000) 7.207 72.931 ( -0.019 -0.008 0.000) 0.021 73.018 ( 0.030 0.046 0.000) 0.055 73.232 ( 0.104 0.060 0.000) 0.121 73.238 ( -0.058 -0.066 0.000) 0.088 73.253 ( 0.095 0.435 0.000) 0.445 73.289 ( -0.124 -0.425 0.000) 0.443 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -3.143 3.301 0.000) 4.558 1.526 ( 2.071 -1.475 0.000) 2.542 1.549 ( 1.283 -1.609 0.000) 2.058 2.431 ( -4.784 3.548 0.000) 5.957 2.693 ( 3.685 -6.504 0.000) 7.475 2.845 ( 5.456 -5.296 0.000) 7.604 2.901 ( -2.564 5.506 0.000) 6.074 3.109 ( 2.427 -3.798 0.000) 4.507 3.365 ( -7.702 4.786 0.000) 9.067 3.436 ( -0.800 3.752 0.000) 3.837 3.590 ( -2.658 4.280 0.000) 5.038 3.630 ( 1.903 3.457 0.000) 3.946 4.017 ( 3.892 -8.238 0.000) 9.111 4.177 ( 1.384 2.841 0.000) 3.160 4.184 ( -0.584 0.252 0.000) 0.636 4.328 ( -1.994 -1.238 0.000) 2.347 5.368 ( -3.298 0.703 0.000) 3.372 5.453 ( 1.901 1.983 0.000) 2.747 5.480 ( 0.620 -2.117 0.000) 2.206 5.623 ( -0.758 1.591 0.000) 1.762 5.741 ( 0.811 -1.460 0.000) 1.670 6.275 ( 5.578 -11.823 0.000) 13.073 6.511 ( -1.048 1.436 0.000) 1.778 6.608 ( -1.530 2.917 0.000) 3.294 6.639 ( -0.178 2.843 0.000) 2.849 6.883 ( 2.929 -5.547 0.000) 6.272 6.920 ( 2.751 -4.604 0.000) 5.363 7.599 ( -2.598 2.410 0.000) 3.543 7.662 ( -7.595 15.727 0.000) 17.465 7.713 ( 3.160 1.179 0.000) 3.373 7.746 ( -1.855 -1.477 0.000) 2.371 7.953 ( 0.455 1.674 0.000) 1.734 8.086 ( -2.214 -0.279 0.000) 2.231 8.142 ( 0.044 -1.121 0.000) 1.121 8.405 ( 2.826 0.671 0.000) 2.905 8.412 ( -0.298 -4.582 0.000) 4.591 10.465 ( -2.792 2.917 0.000) 4.038 10.730 ( -0.572 3.624 0.000) 3.669 10.831 ( -0.153 1.546 0.000) 1.553 10.889 ( 0.152 1.190 0.000) 1.199 10.949 ( -0.047 -3.257 0.000) 3.257 11.001 ( 1.635 -4.255 0.000) 4.558 11.051 ( 2.597 -1.740 0.000) 3.126 11.055 ( 0.248 1.763 0.000) 1.780 11.062 ( -0.044 -3.609 0.000) 3.609 11.636 ( 1.611 1.139 0.000) 1.973 11.666 ( -1.119 -2.501 0.000) 2.740 12.055 ( -0.123 0.594 0.000) 0.607 12.628 ( 1.185 -1.968 0.000) 2.298 12.838 ( -2.273 3.666 0.000) 4.313 12.955 ( 0.546 0.821 0.000) 0.986 13.150 ( 3.737 -4.099 0.000) 5.547 13.336 ( -4.700 -1.544 0.000) 4.947 13.453 ( 2.090 2.320 0.000) 3.123 14.757 ( -0.016 2.713 0.000) 2.713 14.825 ( -2.286 -0.198 0.000) 2.294 15.037 ( 4.926 -6.710 0.000) 8.324 15.476 ( -3.494 5.571 0.000) 6.576 15.664 ( 0.276 -0.855 0.000) 0.898 15.692 ( 0.557 -0.466 0.000) 0.726 15.976 ( 0.418 -0.880 0.000) 0.975 16.122 ( -1.905 3.886 0.000) 4.328 16.229 ( -0.769 -0.674 0.000) 1.022 16.357 ( 0.926 1.726 0.000) 1.958 16.574 ( -0.942 -2.780 0.000) 2.935 16.615 ( 1.586 -0.066 0.000) 1.587 27.625 ( 0.273 -0.450 0.000) 0.527 27.897 ( -3.319 4.009 0.000) 5.205 28.083 ( 6.344 2.658 0.000) 6.878 28.166 ( -4.195 -4.613 0.000) 6.235 28.510 ( -4.558 2.978 0.000) 5.445 28.686 ( 1.945 -0.976 0.000) 2.176 28.713 ( -0.113 0.170 0.000) 0.204 28.733 ( -0.629 2.004 0.000) 2.100 28.741 ( 0.515 -0.858 0.000) 1.001 28.834 ( -0.438 -3.034 0.000) 3.066 28.890 ( 6.607 -6.382 0.000) 9.186 28.945 ( -1.119 1.921 0.000) 2.224 29.020 ( 0.321 -0.553 0.000) 0.639 29.117 ( 0.160 -0.265 0.000) 0.309 29.275 ( -1.905 3.544 0.000) 4.024 29.289 ( 0.121 -0.214 0.000) 0.246 30.048 ( 0.362 -0.218 0.000) 0.423 30.151 ( 1.217 -2.609 0.000) 2.879 31.438 ( -0.998 4.375 0.000) 4.487 31.588 ( -2.635 -2.318 0.000) 3.509 31.632 ( 3.169 -0.123 0.000) 3.171 31.785 ( -1.287 1.367 0.000) 1.878 32.587 ( 1.043 -1.826 0.000) 2.103 32.912 ( -1.550 2.803 0.000) 3.203 33.077 ( 1.396 -2.658 0.000) 3.002 33.158 ( -0.364 0.772 0.000) 0.853 33.981 ( -3.445 5.865 0.000) 6.802 34.443 ( 3.416 -5.958 0.000) 6.868 34.801 ( -1.711 2.958 0.000) 3.417 35.041 ( 1.494 -2.583 0.000) 2.984 72.931 ( -0.005 0.010 0.000) 0.011 73.018 ( -0.011 0.018 0.000) 0.021 73.234 ( 0.004 -0.022 0.000) 0.022 73.237 ( 0.038 -0.027 0.000) 0.047 73.257 ( -0.262 0.422 0.000) 0.497 73.285 ( 0.228 -0.388 0.000) 0.450 ======================= Grid point 12 (8/36) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -17.020 -3.021 0.000) 17.286 1.391 ( -13.134 -6.193 0.000) 14.521 1.689 ( 10.279 1.959 0.000) 10.464 2.099 ( -25.682 -2.939 0.000) 25.850 2.736 ( 4.052 -1.759 0.000) 4.417 2.942 ( 0.977 6.487 0.000) 6.560 3.047 ( -3.142 -8.181 0.000) 8.764 3.121 ( 19.344 1.445 0.000) 19.398 3.298 ( -3.930 3.151 0.000) 5.037 3.387 ( -5.304 1.393 0.000) 5.484 3.601 ( -0.031 2.813 0.000) 2.813 3.686 ( -0.986 2.172 0.000) 2.385 4.013 ( 4.446 -5.531 0.000) 7.096 4.057 ( -7.913 -2.317 0.000) 8.245 4.188 ( -0.101 1.227 0.000) 1.231 4.466 ( 8.562 3.521 0.000) 9.258 5.360 ( 1.796 0.776 0.000) 1.956 5.446 ( 0.414 0.864 0.000) 0.958 5.586 ( 6.567 1.413 0.000) 6.717 5.607 ( -1.263 0.202 0.000) 1.279 5.784 ( 3.591 0.428 0.000) 3.617 6.325 ( 7.259 -3.541 0.000) 8.077 6.477 ( -3.556 0.229 0.000) 3.563 6.528 ( -5.529 -0.888 0.000) 5.600 6.599 ( -0.955 -2.402 0.000) 2.585 6.951 ( 5.654 -1.372 0.000) 5.818 7.036 ( 9.713 0.480 0.000) 9.724 7.509 ( -7.238 -0.374 0.000) 7.248 7.637 ( -10.211 9.960 0.000) 14.264 7.704 ( -1.322 -0.871 0.000) 1.583 7.773 ( 1.226 0.788 0.000) 1.457 7.914 ( -2.373 -7.092 0.000) 7.479 8.020 ( -3.797 3.381 0.000) 5.084 8.162 ( 0.535 1.827 0.000) 1.903 8.381 ( -0.522 -5.580 0.000) 5.605 8.417 ( 0.134 2.194 0.000) 2.198 10.415 ( -4.654 1.336 0.000) 4.842 10.777 ( 0.806 4.233 0.000) 4.309 10.859 ( 1.183 1.540 0.000) 1.941 10.873 ( -1.820 0.162 0.000) 1.827 10.904 ( -0.584 -1.578 0.000) 1.683 10.935 ( -0.021 -7.700 0.000) 7.700 11.057 ( 3.252 -0.132 0.000) 3.255 11.127 ( 4.469 1.430 0.000) 4.692 11.153 ( 4.168 1.238 0.000) 4.348 11.575 ( -4.701 -2.735 0.000) 5.439 11.629 ( -3.618 0.032 0.000) 3.618 12.125 ( 5.854 1.561 0.000) 6.058 12.660 ( 3.653 -0.615 0.000) 3.704 12.846 ( -0.944 3.154 0.000) 3.292 12.950 ( -0.041 -1.822 0.000) 1.822 13.165 ( -2.952 -0.945 0.000) 3.100 13.290 ( 4.139 0.257 0.000) 4.147 13.520 ( 2.646 1.185 0.000) 2.899 14.769 ( 0.692 -0.091 0.000) 0.698 14.856 ( 1.955 4.098 0.000) 4.540 15.060 ( 5.031 -5.567 0.000) 7.503 15.467 ( -3.715 4.951 0.000) 6.190 15.609 ( -2.764 -3.185 0.000) 4.217 15.691 ( -1.390 -0.210 0.000) 1.406 15.979 ( 0.589 -0.420 0.000) 0.723 16.092 ( -4.850 1.514 0.000) 5.081 16.158 ( -3.324 -1.606 0.000) 3.691 16.444 ( 2.318 4.565 0.000) 5.120 16.498 ( -1.169 -4.515 0.000) 4.664 16.669 ( 2.834 0.285 0.000) 2.848 27.616 ( -0.924 -0.273 0.000) 0.964 27.859 ( -4.705 1.212 0.000) 4.858 28.010 ( -5.452 -3.204 0.000) 6.324 28.221 ( 6.051 0.896 0.000) 6.117 28.513 ( -0.485 5.166 0.000) 5.189 28.684 ( -1.100 -0.375 0.000) 1.162 28.718 ( -2.383 0.033 0.000) 2.383 28.721 ( 0.598 0.460 0.000) 0.754 28.744 ( 0.705 -0.636 0.000) 0.949 28.786 ( -0.527 -2.591 0.000) 2.644 28.940 ( -1.409 1.471 0.000) 2.037 28.969 ( 7.054 -5.561 0.000) 8.982 28.994 ( -1.690 -1.457 0.000) 2.231 29.113 ( -0.466 -0.198 0.000) 0.506 29.244 ( -4.390 2.570 0.000) 5.087 29.305 ( 1.432 0.260 0.000) 1.456 30.069 ( 2.608 -0.016 0.000) 2.608 30.231 ( 7.264 0.829 0.000) 7.311 31.458 ( -2.103 4.244 0.000) 4.736 31.497 ( -2.834 -4.414 0.000) 5.245 31.667 ( 0.177 0.360 0.000) 0.401 31.792 ( 0.896 0.996 0.000) 1.340 32.633 ( 4.927 -0.014 0.000) 4.927 32.912 ( -1.067 1.811 0.000) 2.102 33.079 ( 1.340 -1.585 0.000) 2.076 33.152 ( -1.044 0.327 0.000) 1.094 33.864 ( -10.140 -0.052 0.000) 10.140 34.545 ( 8.975 -0.312 0.000) 8.981 34.686 ( -8.980 -1.317 0.000) 9.076 35.139 ( 7.126 1.069 0.000) 7.206 72.931 ( 0.017 0.012 0.000) 0.021 73.018 ( -0.055 -0.003 0.000) 0.055 73.232 ( -0.102 -0.057 0.000) 0.116 73.238 ( 0.097 -0.007 0.000) 0.097 73.253 ( -0.437 0.157 0.000) 0.464 73.289 ( 0.429 -0.107 0.000) 0.442 ======================= Grid point 17 (9/36) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 7.045 11.057 0.000) 13.111 1.517 ( 1.949 3.607 0.000) 4.100 1.517 ( -5.175 -7.815 0.000) 9.373 2.466 ( 8.715 12.619 0.000) 15.336 2.611 ( -2.693 -4.713 0.000) 5.428 2.784 ( -8.988 -13.363 0.000) 16.104 3.003 ( 0.465 1.815 0.000) 1.874 3.035 ( 0.766 0.756 0.000) 1.077 3.438 ( 2.647 0.819 0.000) 2.771 3.467 ( 2.560 4.785 0.000) 5.426 3.650 ( 1.304 2.109 0.000) 2.480 3.707 ( -1.056 4.331 0.000) 4.458 3.875 ( -2.501 -7.373 0.000) 7.785 4.181 ( 2.900 7.430 0.000) 7.976 4.186 ( -0.179 -0.572 0.000) 0.600 4.346 ( -2.850 -7.030 0.000) 7.586 5.399 ( 3.829 1.588 0.000) 4.146 5.432 ( -1.857 0.652 0.000) 1.968 5.492 ( -2.476 -3.426 0.000) 4.227 5.646 ( 1.333 2.464 0.000) 2.801 5.720 ( -1.696 -2.998 0.000) 3.444 6.122 ( -4.139 -7.837 0.000) 8.863 6.530 ( 0.843 1.304 0.000) 1.553 6.649 ( 3.981 6.992 0.000) 8.046 6.667 ( 2.713 5.725 0.000) 6.335 6.823 ( -3.405 -6.305 0.000) 7.166 6.856 ( -4.850 -8.325 0.000) 9.634 7.637 ( 3.829 4.635 0.000) 6.012 7.702 ( -1.681 1.287 0.000) 2.117 7.743 ( -0.617 -3.321 0.000) 3.378 7.900 ( 2.370 11.381 0.000) 11.626 7.916 ( 3.563 0.625 0.000) 3.617 8.098 ( -1.676 -2.138 0.000) 2.717 8.155 ( 2.511 2.283 0.000) 3.393 8.327 ( -1.503 -4.226 0.000) 4.486 8.402 ( -1.057 -0.523 0.000) 1.180 10.514 ( 2.231 2.750 0.000) 3.541 10.804 ( -0.000 2.514 0.000) 2.514 10.859 ( -0.145 1.437 0.000) 1.444 10.872 ( -0.893 0.513 0.000) 1.030 10.904 ( 0.348 -1.704 0.000) 1.739 10.941 ( 3.497 1.148 0.000) 3.680 10.992 ( -2.236 -1.966 0.000) 2.977 11.052 ( -3.192 -6.065 0.000) 6.854 11.076 ( -0.874 -0.829 0.000) 1.205 11.620 ( 0.707 2.469 0.000) 2.568 11.658 ( 0.139 -1.221 0.000) 1.229 12.066 ( -0.739 -1.125 0.000) 1.346 12.605 ( -0.848 -1.437 0.000) 1.669 12.921 ( 4.137 2.276 0.000) 4.722 12.936 ( -2.030 2.542 0.000) 3.253 13.073 ( -3.581 -6.308 0.000) 7.254 13.358 ( 4.004 3.384 0.000) 5.242 13.459 ( -2.882 -2.444 0.000) 3.778 14.787 ( 0.904 3.648 0.000) 3.758 14.877 ( 3.528 -3.849 0.000) 5.221 14.908 ( -6.143 -2.657 0.000) 6.693 15.560 ( 1.391 2.174 0.000) 2.580 15.635 ( 1.253 2.122 0.000) 2.464 15.686 ( -0.899 -1.385 0.000) 1.651 15.966 ( -0.212 -0.413 0.000) 0.464 16.192 ( -0.245 4.579 0.000) 4.586 16.202 ( 3.686 0.647 0.000) 3.742 16.374 ( -2.750 -2.836 0.000) 3.951 16.545 ( 2.320 1.993 0.000) 3.058 16.611 ( -1.993 -2.563 0.000) 3.247 27.619 ( -0.094 -0.148 0.000) 0.176 27.979 ( 5.038 3.047 0.000) 5.888 28.038 ( -3.431 5.054 0.000) 6.109 28.159 ( 0.451 -4.484 0.000) 4.507 28.592 ( 5.082 -1.404 0.000) 5.272 28.650 ( -5.527 0.375 0.000) 5.539 28.718 ( 0.015 -0.008 0.000) 0.017 28.728 ( -0.316 -0.511 0.000) 0.601 28.732 ( -0.953 -0.076 0.000) 0.956 28.775 ( 1.820 0.135 0.000) 1.825 28.837 ( -2.239 -2.396 0.000) 3.279 28.979 ( 0.768 1.314 0.000) 1.522 29.003 ( 0.102 0.186 0.000) 0.212 29.113 ( -0.105 -0.177 0.000) 0.206 29.287 ( -0.287 -0.498 0.000) 0.575 29.311 ( 0.868 1.637 0.000) 1.853 30.048 ( 0.287 0.774 0.000) 0.826 30.119 ( -2.405 -4.486 0.000) 5.090 31.515 ( -1.515 5.322 0.000) 5.534 31.543 ( 5.187 -0.881 0.000) 5.262 31.619 ( -3.032 -2.900 0.000) 4.195 31.808 ( 0.596 0.716 0.000) 0.932 32.566 ( -1.048 -1.823 0.000) 2.103 32.959 ( 1.324 2.410 0.000) 2.750 33.033 ( -1.282 -2.372 0.000) 2.696 33.166 ( 0.187 0.368 0.000) 0.413 34.072 ( 5.908 10.183 0.000) 11.773 34.350 ( -5.707 -9.898 0.000) 11.425 34.837 ( 4.013 6.947 0.000) 8.022 35.009 ( -3.672 -6.358 0.000) 7.342 72.931 ( -0.001 -0.001 0.000) 0.001 73.018 ( 0.013 0.022 0.000) 0.026 73.234 ( 0.056 0.092 0.000) 0.107 73.236 ( -0.063 -0.096 0.000) 0.115 73.264 ( 0.314 0.527 0.000) 0.613 73.279 ( -0.308 -0.526 0.000) 0.610 ======================= Grid point 55 (10/36) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 -0.000 27.230) 27.230 0.533 ( 0.000 0.000 27.230) 27.230 1.344 ( 0.000 0.000 67.360) 67.360 2.525 ( 0.000 -0.000 24.293) 24.293 2.645 ( -0.000 0.000 -9.003) 9.003 2.645 ( 0.000 0.000 -9.003) 9.003 2.975 ( 0.000 -0.000 5.987) 5.987 2.975 ( 0.000 -0.000 5.987) 5.987 3.572 ( 0.000 0.000 -4.026) 4.026 3.572 ( 0.000 0.000 -4.026) 4.026 3.735 ( 0.000 -0.000 -0.910) 0.910 3.735 ( 0.000 -0.000 -0.910) 0.910 3.853 ( 0.000 -0.000 6.200) 6.200 4.059 ( 0.000 -0.000 -5.436) 5.436 4.059 ( 0.000 -0.000 -5.436) 5.436 4.727 ( 0.000 0.000 -4.666) 4.666 5.586 ( 0.000 0.000 2.687) 2.687 5.586 ( 0.000 0.000 2.687) 2.687 5.627 ( 0.000 -0.000 0.245) 0.245 5.974 ( -0.000 0.000 -0.330) 0.330 6.176 ( -0.000 0.000 -25.664) 25.664 6.185 ( 0.000 0.000 -11.758) 11.758 6.185 ( 0.000 0.000 -11.758) 11.758 6.695 ( 0.000 -0.000 -20.885) 20.885 6.715 ( -0.000 0.000 11.430) 11.430 6.715 ( 0.000 0.000 11.430) 11.430 7.003 ( -0.000 -0.000 14.451) 14.451 7.511 ( 0.000 0.000 1.534) 1.534 7.545 ( -0.000 -0.000 -8.019) 8.019 7.545 ( -0.000 0.000 -8.019) 8.019 8.018 ( -0.000 0.000 8.562) 8.562 8.018 ( -0.000 0.000 8.562) 8.562 8.174 ( -0.000 0.000 4.230) 4.230 8.174 ( -0.000 0.000 4.230) 4.230 8.210 ( 0.000 0.000 6.778) 6.778 8.407 ( -0.000 0.000 3.194) 3.194 10.292 ( 0.000 0.000 3.245) 3.245 10.292 ( 0.000 -0.000 3.245) 3.245 10.812 ( 0.000 -0.000 -3.199) 3.199 10.902 ( 0.000 0.000 -2.738) 2.738 10.902 ( 0.000 0.000 -2.738) 2.738 11.022 ( -0.000 -0.000 2.614) 2.614 11.022 ( 0.000 -0.000 2.614) 2.614 11.118 ( -0.000 -0.000 -5.424) 5.424 11.276 ( -0.000 0.000 -2.446) 2.446 11.276 ( 0.000 -0.000 -2.446) 2.446 11.747 ( 0.000 -0.000 5.907) 5.907 12.398 ( -0.000 0.000 -2.570) 2.570 12.857 ( 0.000 0.000 0.621) 0.621 12.857 ( -0.000 0.000 0.621) 0.621 12.943 ( 0.000 0.000 -2.143) 2.143 12.943 ( -0.000 0.000 -2.143) 2.143 13.527 ( 0.000 0.000 1.295) 1.295 13.659 ( 0.000 0.000 -0.375) 0.375 14.918 ( 0.000 -0.000 0.483) 0.483 14.918 ( 0.000 0.000 0.483) 0.483 15.310 ( 0.000 0.000 -4.354) 4.354 15.310 ( 0.000 -0.000 -4.354) 4.354 15.513 ( -0.000 -0.000 5.330) 5.330 15.892 ( 0.000 0.000 2.150) 2.150 15.892 ( 0.000 0.000 2.150) 2.150 16.023 ( 0.000 0.000 0.199) 0.199 16.023 ( -0.000 0.000 0.199) 0.199 16.380 ( -0.000 0.000 1.911) 1.911 16.498 ( 0.000 0.000 -5.726) 5.726 16.722 ( 0.000 0.000 -1.848) 1.848 27.556 ( 0.000 -0.000 0.712) 0.712 27.556 ( 0.000 0.000 0.712) 0.712 28.018 ( -0.000 0.000 -4.154) 4.154 28.018 ( 0.000 -0.000 -4.154) 4.154 28.583 ( 0.000 -0.000 -0.994) 0.994 28.583 ( 0.000 -0.000 -0.994) 0.994 28.600 ( 0.000 -0.000 -3.261) 3.261 28.600 ( 0.000 0.000 -3.261) 3.261 28.656 ( 0.000 0.000 1.438) 1.438 28.825 ( 0.000 -0.000 3.655) 3.655 28.825 ( 0.000 0.000 3.655) 3.655 28.845 ( 0.000 0.000 -0.757) 0.757 28.902 ( 0.000 0.000 0.954) 0.954 28.902 ( 0.000 0.000 0.954) 0.954 29.353 ( -0.000 0.000 -0.468) 0.468 29.364 ( 0.000 0.000 -0.468) 0.468 30.267 ( 0.000 -0.000 3.196) 3.196 30.563 ( 0.000 -0.000 1.544) 1.544 31.406 ( 0.000 0.000 -0.771) 0.771 31.406 ( 0.000 0.000 -0.771) 0.771 31.545 ( 0.000 -0.000 -2.668) 2.668 31.545 ( 0.000 0.000 -2.668) 2.668 31.942 ( 0.000 -0.000 4.816) 4.816 32.970 ( 0.000 0.000 3.801) 3.801 32.970 ( 0.000 -0.000 3.801) 3.801 33.105 ( 0.000 0.000 1.892) 1.892 33.105 ( 0.000 0.000 1.892) 1.892 34.358 ( 0.000 -0.000 -33.670) 33.670 35.774 ( 0.000 0.000 25.643) 25.643 37.140 ( 0.000 0.000 -2.871) 2.871 72.935 ( 0.000 0.000 0.306) 0.306 73.010 ( 0.000 -0.000 -0.514) 0.514 73.228 ( 0.000 0.000 -0.014) 0.014 73.228 ( 0.000 0.000 -0.014) 0.014 73.239 ( -0.000 0.000 -0.130) 0.130 73.239 ( 0.000 0.000 -0.130) 0.130 ======================= Grid point 56 (11/36) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 17.449 9.662 17.620) 26.613 0.925 ( 21.966 13.053 18.252) 31.401 1.462 ( 10.983 6.366 57.525) 58.909 2.318 ( -10.088 -5.770 18.258) 21.643 2.670 ( 1.762 0.883 -7.344) 7.604 2.798 ( 6.015 3.263 -3.214) 7.560 3.003 ( 1.708 1.541 5.388) 5.859 3.057 ( 6.418 3.436 4.244) 8.427 3.500 ( -6.092 -2.816 -2.692) 7.231 3.575 ( -0.266 -0.706 -3.706) 3.782 3.660 ( -5.543 -3.175 1.015) 6.468 3.694 ( -2.810 -1.999 -1.112) 3.623 3.891 ( 2.886 1.678 4.588) 5.674 4.051 ( -0.648 0.220 -5.420) 5.463 4.084 ( 1.631 0.496 -5.412) 5.674 4.685 ( -3.379 -1.953 -3.717) 5.390 5.514 ( -3.484 -2.231 0.247) 4.144 5.536 ( -3.892 -1.886 2.599) 5.046 5.653 ( 0.419 0.165 3.406) 3.436 5.798 ( -10.804 -6.410 -4.321) 13.285 5.979 ( -2.304 -1.230 -6.542) 7.044 6.186 ( -0.527 -0.236 -9.390) 9.408 6.267 ( 1.222 0.783 -9.847) 9.954 6.648 ( -3.329 -1.531 10.761) 11.367 6.688 ( -0.933 -0.697 -19.508) 19.543 6.996 ( 6.971 4.329 13.243) 15.580 7.048 ( 7.259 3.569 0.905) 8.139 7.446 ( -1.871 -1.734 2.354) 3.471 7.568 ( 0.533 2.197 -6.354) 6.745 7.635 ( 3.360 -0.464 -1.840) 3.859 7.756 ( -11.138 -6.198 16.718) 21.023 8.011 ( -0.343 -2.581 8.210) 8.613 8.022 ( -1.839 3.967 7.560) 8.734 8.171 ( -0.069 -1.549 4.068) 4.353 8.234 ( 2.742 1.223 2.927) 4.193 8.435 ( 0.677 0.529 -0.789) 1.167 10.312 ( 1.557 1.063 2.569) 3.186 10.599 ( 8.657 4.707 -14.043) 17.156 10.810 ( -0.753 -0.650 -3.758) 3.887 10.896 ( 1.393 -2.341 -4.286) 5.078 10.905 ( -0.688 3.231 -3.863) 5.082 10.992 ( -0.876 -1.888 2.637) 3.359 11.007 ( -0.359 1.742 1.460) 2.301 11.115 ( 0.092 -0.827 -2.951) 3.066 11.351 ( 4.876 3.440 -2.440) 6.447 11.408 ( 7.490 3.969 -0.763) 8.511 11.575 ( -9.656 -5.654 11.035) 15.716 12.331 ( -5.221 -3.038 -3.235) 6.852 12.803 ( -3.735 -2.013 -0.129) 4.245 12.853 ( -0.505 -0.505 -0.264) 0.761 12.948 ( 0.195 -0.076 -1.635) 1.648 12.986 ( 2.818 1.873 -1.683) 3.779 13.480 ( -3.525 -1.918 0.528) 4.048 13.574 ( -4.687 -2.802 -2.454) 5.987 14.880 ( -2.729 -1.669 1.007) 3.354 14.920 ( -0.166 0.012 0.801) 0.818 15.249 ( -5.060 -2.793 -2.550) 6.317 15.336 ( 1.625 0.701 -4.377) 4.721 15.543 ( 2.376 1.487 4.990) 5.724 15.704 ( -3.204 -1.850 10.112) 10.767 15.926 ( 2.665 1.642 1.562) 3.498 16.020 ( -0.043 -0.375 0.467) 0.601 16.060 ( 2.553 1.721 0.957) 3.224 16.395 ( 1.196 0.565 1.623) 2.094 16.571 ( 0.190 0.219 -3.623) 3.635 16.712 ( -0.371 -0.219 -2.070) 2.114 27.569 ( 1.090 0.651 0.788) 1.494 27.627 ( 5.633 3.241 0.917) 6.563 27.982 ( -2.372 -1.576 -3.297) 4.357 28.291 ( 5.207 3.174 -10.221) 11.902 28.557 ( -2.578 0.034 -0.700) 2.671 28.601 ( 0.980 0.189 -2.105) 2.329 28.608 ( 1.489 0.102 -2.107) 2.582 28.676 ( 2.167 2.320 -1.145) 3.374 28.706 ( 5.020 1.512 -7.902) 9.482 28.820 ( -0.256 0.040 3.779) 3.788 28.874 ( 4.005 2.377 -1.685) 4.952 28.890 ( 3.046 1.109 -1.255) 3.476 28.920 ( 1.642 0.699 0.667) 1.905 28.948 ( 3.994 2.925 0.725) 5.003 29.308 ( -3.193 -1.849 1.452) 3.965 29.354 ( -0.815 -0.480 -0.319) 0.999 30.228 ( -3.048 -1.761 2.963) 4.601 30.498 ( -5.026 -2.893 1.197) 5.922 31.394 ( 0.277 -1.771 -0.565) 1.880 31.419 ( 0.790 2.427 -0.988) 2.737 31.578 ( 2.044 1.130 -2.939) 3.754 31.814 ( 2.364 1.373 -7.549) 8.028 32.249 ( 30.168 17.409 -27.696) 44.500 32.923 ( -3.354 -1.935 4.413) 5.871 32.960 ( -0.701 -0.408 3.909) 3.993 33.117 ( 0.554 0.906 1.712) 2.015 33.119 ( 1.072 0.036 1.791) 2.087 34.314 ( -3.647 -2.108 -33.608) 33.871 35.730 ( -3.590 -2.073 25.396) 25.732 36.129 ( -45.844 -26.463 56.828) 77.662 72.935 ( -0.033 -0.019 0.301) 0.303 73.009 ( 0.018 0.010 -0.558) 0.559 73.229 ( 0.052 0.030 -0.014) 0.062 73.239 ( 0.017 -0.025 -0.119) 0.122 73.241 ( 0.135 0.115 -0.127) 0.218 73.266 ( 1.396 0.804 -1.847) 2.451 ======================= Grid point 57 (12/36) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 16.162 7.467 16.264) 24.114 1.358 ( 13.812 9.365 24.611) 29.735 1.881 ( 20.547 12.727 25.598) 35.205 2.099 ( -8.290 -4.754 22.734) 24.661 2.703 ( 0.865 0.676 -5.663) 5.769 2.909 ( 5.596 -2.106 -0.750) 6.026 3.064 ( 0.984 6.542 1.218) 6.727 3.206 ( 3.385 2.032 -0.949) 4.061 3.316 ( -8.928 -3.863 -1.499) 9.843 3.436 ( -9.712 -5.355 1.412) 11.180 3.571 ( -1.261 -1.772 -1.638) 2.723 3.628 ( -0.599 -3.776 -0.573) 3.865 3.977 ( 2.054 3.513 0.418) 4.091 4.069 ( 3.590 -0.380 -3.748) 5.204 4.103 ( -0.142 1.081 -3.447) 3.616 4.575 ( -5.612 -2.997 -0.800) 6.413 5.428 ( -5.023 0.027 0.698) 5.071 5.457 ( -0.795 -2.867 1.655) 3.405 5.628 ( -4.374 -2.725 -3.305) 6.123 5.648 ( -0.030 -0.624 3.974) 4.023 5.902 ( -4.215 -1.473 -0.685) 4.517 6.184 ( 1.237 0.597 -10.660) 10.748 6.308 ( 1.193 1.270 -8.663) 8.837 6.587 ( -3.878 -2.276 -11.246) 12.111 6.665 ( 0.505 0.990 -1.551) 1.908 6.949 ( -3.522 -2.544 20.269) 20.730 7.275 ( 7.401 2.265 -3.076) 8.329 7.422 ( 0.521 -1.155 8.903) 8.993 7.575 ( -1.469 2.613 5.958) 6.669 7.641 ( 3.860 -2.584 -1.168) 4.790 7.760 ( 1.635 3.050 -0.430) 3.488 7.973 ( 0.360 -3.407 3.648) 5.005 8.045 ( -2.664 8.567 2.974) 9.452 8.157 ( 0.580 -2.121 2.575) 3.387 8.306 ( 4.428 -1.324 -0.880) 4.705 8.449 ( -0.059 1.519 0.422) 1.578 10.364 ( 2.135 2.087 1.124) 3.190 10.653 ( -0.415 -1.496 -7.517) 7.676 10.789 ( -0.029 -0.871 -4.117) 4.208 10.889 ( 0.666 -0.884 -3.917) 4.070 10.918 ( -0.238 -0.519 -2.229) 2.301 10.984 ( 0.674 0.172 -0.422) 0.814 11.026 ( -2.902 4.655 -4.681) 7.212 11.128 ( 2.497 -1.734 1.922) 3.597 11.317 ( -7.536 -4.210 9.127) 12.562 11.508 ( 5.219 4.450 -1.773) 7.084 11.579 ( 5.160 1.434 1.816) 5.655 12.173 ( -7.190 -4.233 -4.206) 9.344 12.708 ( -3.956 -1.892 -1.339) 4.585 12.831 ( -0.869 -0.908 0.292) 1.290 12.940 ( -0.272 -1.239 -2.040) 2.402 13.068 ( 3.600 2.587 -1.727) 4.758 13.389 ( -4.893 0.161 -1.192) 5.039 13.468 ( -3.071 -4.172 -5.209) 7.347 14.811 ( -2.240 -1.968 1.924) 3.549 14.894 ( -2.601 -0.457 1.351) 2.966 15.152 ( -1.947 -1.500 -1.057) 2.675 15.364 ( 0.902 0.226 -3.634) 3.751 15.618 ( 3.104 2.393 4.119) 5.686 15.721 ( 2.317 1.128 6.519) 7.010 15.999 ( 0.981 2.163 0.638) 2.460 16.025 ( 2.780 -0.514 1.295) 3.110 16.130 ( 2.754 2.257 1.125) 3.734 16.415 ( 0.063 -1.320 0.785) 1.537 16.542 ( -1.112 0.571 -0.977) 1.587 16.695 ( -1.304 -0.845 -0.943) 1.818 27.604 ( 1.606 0.903 0.912) 2.056 27.788 ( 5.967 3.904 1.034) 7.205 27.940 ( 0.964 -0.962 -1.846) 2.294 28.296 ( -2.634 -0.742 -2.494) 3.703 28.507 ( -3.282 0.996 -0.238) 3.438 28.625 ( 1.370 0.399 -2.614) 2.978 28.646 ( 1.790 0.704 -2.147) 2.882 28.703 ( 0.278 0.101 -0.990) 1.033 28.779 ( 1.895 0.705 -0.804) 2.176 28.826 ( 0.508 1.282 2.694) 3.027 28.913 ( 0.613 0.444 -0.376) 0.845 28.969 ( 2.053 1.876 -1.079) 2.983 28.975 ( 3.730 -2.766 -4.493) 6.462 29.072 ( 4.175 4.166 -1.459) 6.076 29.228 ( -2.873 -1.604 3.649) 4.914 29.330 ( -0.973 -0.634 0.252) 1.189 30.141 ( -3.641 -2.157 2.298) 4.816 30.346 ( -7.042 -3.946 0.566) 8.092 31.387 ( 0.932 -1.723 -0.418) 2.003 31.485 ( 2.535 3.848 -0.966) 4.708 31.618 ( 1.366 0.389 -2.783) 3.124 31.794 ( -2.166 -1.098 -1.553) 2.883 32.779 ( 1.095 0.624 -0.031) 1.261 32.917 ( 4.996 2.262 -9.551) 11.014 32.980 ( 11.062 7.191 -19.433) 23.489 33.129 ( -0.088 0.645 1.351) 1.499 33.142 ( 1.469 0.036 1.222) 1.911 34.188 ( -6.659 -3.878 -33.677) 34.547 35.445 ( -14.068 -8.085 48.415) 51.061 35.625 ( -5.110 -2.950 26.027) 26.688 72.934 ( -0.036 -0.021 0.292) 0.295 73.010 ( 0.047 0.027 -0.608) 0.610 73.231 ( 0.102 0.060 -0.016) 0.120 73.239 ( -0.012 -0.050 -0.083) 0.098 73.245 ( 0.183 0.152 -0.130) 0.271 73.282 ( 0.215 0.121 -1.080) 1.107 ======================= Grid point 58 (13/36) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 11.340 4.870 16.767) 20.820 1.612 ( 4.796 3.911 21.580) 22.450 1.911 ( -6.772 -4.111 26.346) 27.512 2.305 ( 10.872 7.967 6.586) 15.001 2.744 ( 3.331 2.170 -2.848) 4.890 2.947 ( 1.739 -2.235 8.540) 8.997 3.010 ( -11.911 -5.831 -0.069) 13.262 3.177 ( 4.102 3.753 -2.652) 6.160 3.239 ( -3.737 -1.245 0.243) 3.947 3.296 ( -2.486 -0.490 -4.946) 5.557 3.554 ( 0.274 0.374 -3.046) 3.081 3.592 ( 0.656 -3.326 1.624) 3.759 4.023 ( -0.035 2.812 -6.873) 7.426 4.075 ( -0.066 -1.944 -4.991) 5.356 4.180 ( 3.902 1.405 3.104) 5.180 4.448 ( -4.488 -1.626 3.523) 5.933 5.361 ( -2.467 0.723 0.725) 2.671 5.453 ( 2.961 -1.433 2.628) 4.210 5.534 ( -4.249 -1.222 0.231) 4.427 5.652 ( 0.597 -0.176 3.475) 3.530 5.832 ( -1.972 -0.268 2.637) 3.304 6.242 ( 3.004 2.028 -14.316) 14.768 6.309 ( -1.425 -0.788 -9.792) 9.927 6.479 ( -3.241 -2.205 -16.523) 16.981 6.694 ( 0.256 0.706 3.413) 3.495 6.923 ( 1.385 0.370 17.864) 17.921 7.350 ( 1.794 -3.658 10.105) 10.896 7.401 ( -2.010 1.926 3.947) 4.830 7.591 ( 0.169 1.757 0.281) 1.787 7.693 ( 3.015 -0.277 -0.716) 3.111 7.789 ( -0.486 0.584 3.429) 3.512 7.962 ( 0.799 -1.347 2.201) 2.701 8.093 ( -0.549 4.966 -1.410) 5.191 8.135 ( -0.418 -2.226 1.324) 2.623 8.363 ( 2.828 -0.416 -2.903) 4.074 8.458 ( -0.571 0.832 1.105) 1.497 10.415 ( 0.988 1.389 0.082) 1.706 10.624 ( -0.433 -1.265 -5.650) 5.806 10.787 ( 0.268 -0.373 -3.959) 3.986 10.906 ( 1.356 -0.048 -4.310) 4.519 10.916 ( 0.442 -0.085 -1.581) 1.644 10.971 ( -0.973 -1.024 -7.258) 7.394 11.039 ( -0.529 3.039 -0.163) 3.089 11.102 ( -2.693 -1.299 6.015) 6.717 11.214 ( -0.663 -1.379 7.917) 8.063 11.627 ( 3.133 1.878 -1.000) 3.787 11.650 ( 1.674 0.695 0.054) 1.813 12.024 ( -4.120 -2.413 -4.534) 6.584 12.641 ( -1.588 -0.694 -2.126) 2.743 12.810 ( -0.471 -0.473 1.009) 1.210 12.921 ( -0.220 -0.896 -3.016) 3.153 13.155 ( 3.282 0.886 -1.999) 3.943 13.320 ( -4.839 3.637 -3.303) 6.896 13.387 ( -0.021 -4.727 -4.640) 6.623 14.770 ( -0.507 -0.972 2.588) 2.811 14.841 ( -1.995 -0.186 1.437) 2.466 15.135 ( 0.161 -0.260 -0.575) 0.651 15.376 ( 0.245 0.062 -3.012) 3.022 15.680 ( 1.284 1.155 3.211) 3.646 15.764 ( 1.116 0.439 6.619) 6.727 16.006 ( -0.137 0.192 1.346) 1.367 16.082 ( 1.630 0.323 1.192) 2.045 16.211 ( 3.078 2.719 0.248) 4.114 16.351 ( -2.973 -3.073 -1.102) 4.415 16.579 ( 2.233 2.434 0.309) 3.317 16.647 ( -2.301 -1.776 0.046) 2.908 27.635 ( 0.822 0.441 0.963) 1.340 27.842 ( -0.180 0.298 -0.463) 0.580 28.046 ( 7.022 1.518 0.156) 7.186 28.220 ( -4.576 -0.419 -0.353) 4.609 28.467 ( -1.609 0.404 0.260) 1.679 28.650 ( 0.884 0.045 -2.804) 2.941 28.676 ( 0.167 1.046 -3.200) 3.371 28.712 ( 0.770 0.133 0.731) 1.070 28.795 ( 0.330 -0.386 2.181) 2.240 28.862 ( 0.859 2.129 1.389) 2.683 28.921 ( 0.113 -0.385 -0.282) 0.490 28.951 ( -0.945 -3.236 -4.826) 5.887 29.019 ( 1.320 0.758 0.070) 1.524 29.155 ( 1.370 1.413 -3.367) 3.900 29.193 ( -0.324 -0.193 4.635) 4.650 29.316 ( -0.029 -0.112 1.387) 1.392 30.077 ( -1.251 -0.848 1.590) 2.194 30.204 ( -3.858 -2.036 0.196) 4.367 31.389 ( 0.544 -0.696 -0.492) 1.011 31.560 ( 1.121 2.260 -1.598) 2.987 31.648 ( 2.288 0.098 -0.184) 2.297 31.736 ( -2.715 -1.054 -2.489) 3.831 32.727 ( -1.701 -0.983 9.095) 9.305 32.923 ( -0.172 -0.231 3.646) 3.658 33.130 ( -0.164 0.263 1.427) 1.460 33.152 ( 0.530 0.133 0.549) 0.775 33.340 ( 9.748 5.648 -35.260) 37.016 34.025 ( -5.435 -3.189 -34.750) 35.317 35.282 ( -2.012 -1.123 35.607) 35.682 35.522 ( -2.770 -1.606 26.844) 27.035 72.933 ( -0.014 -0.009 0.286) 0.286 73.011 ( 0.023 0.013 -0.625) 0.625 73.233 ( 0.090 0.060 -0.034) 0.113 73.237 ( -0.049 -0.055 -0.037) 0.082 73.249 ( 0.094 0.076 -0.149) 0.192 73.284 ( -0.018 -0.013 -0.641) 0.641 ======================= Grid point 63 (14/36) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 7.875 15.970 14.392) 22.895 1.263 ( 9.707 14.984 26.425) 31.891 1.755 ( 12.501 20.850 32.337) 40.456 2.152 ( -4.889 -8.588 21.474) 23.639 2.717 ( 1.368 1.795 -5.518) 5.962 2.858 ( -0.453 4.885 -3.021) 5.761 3.085 ( 6.691 -1.200 4.959) 8.414 3.125 ( -0.623 6.483 -0.711) 6.551 3.384 ( -2.456 -7.714 -2.566) 8.492 3.493 ( -5.173 -8.811 0.286) 10.221 3.598 ( -1.073 -0.757 -0.974) 1.635 3.654 ( -3.257 -0.314 -0.682) 3.343 3.942 ( 2.691 1.912 0.362) 3.321 4.035 ( -0.375 0.151 -1.203) 1.269 4.117 ( 0.920 1.613 -5.784) 6.075 4.613 ( -2.648 -4.744 -1.856) 5.741 5.436 ( -2.035 -4.808 0.424) 5.238 5.495 ( -0.912 -1.321 2.550) 3.013 5.636 ( -1.911 -2.612 -1.421) 3.535 5.675 ( -2.040 -2.727 0.522) 3.445 5.926 ( -1.595 -4.052 -1.951) 4.772 6.177 ( -0.119 -0.040 -9.533) 9.534 6.288 ( 0.953 0.806 -9.231) 9.315 6.621 ( 0.044 -0.579 11.692) 11.706 6.638 ( -2.161 -4.015 -23.986) 24.415 6.956 ( -3.363 -5.276 21.798) 22.678 7.261 ( 5.701 11.894 -3.638) 13.682 7.420 ( -2.193 -0.657 7.707) 8.039 7.559 ( 2.449 0.343 -0.160) 2.478 7.671 ( -3.219 4.930 1.426) 6.058 7.742 ( 4.642 1.017 1.492) 4.981 7.921 ( -1.021 -3.049 5.666) 6.515 8.072 ( 3.616 -1.404 4.866) 6.223 8.210 ( 2.960 -0.379 2.617) 3.970 8.244 ( -4.193 5.680 -0.129) 7.061 8.448 ( 0.971 -0.042 -0.223) 0.997 10.355 ( 2.255 2.728 1.460) 3.829 10.669 ( -0.246 1.555 -10.073) 10.195 10.802 ( -1.908 0.047 -3.953) 4.390 10.842 ( -0.258 -1.793 -4.137) 4.516 10.911 ( -0.427 -1.244 -1.737) 2.179 10.976 ( 0.229 -0.456 0.578) 0.771 11.052 ( 3.261 -1.547 -2.818) 4.579 11.126 ( -1.232 3.970 0.128) 4.158 11.367 ( -3.866 -7.318 8.370) 11.770 11.458 ( 2.949 3.236 -0.773) 4.446 11.553 ( 2.450 6.281 1.607) 6.931 12.223 ( -3.997 -6.785 -3.840) 8.762 12.723 ( -2.474 -4.789 -1.062) 5.494 12.858 ( -0.142 0.321 0.233) 0.421 12.924 ( -1.250 -0.930 -2.174) 2.675 13.059 ( 2.869 4.228 -1.607) 5.356 13.391 ( -2.560 -6.606 -1.243) 7.193 13.510 ( -2.313 -2.416 -4.287) 5.438 14.822 ( -2.027 -2.844 1.492) 3.798 14.928 ( 0.681 -0.033 1.541) 1.685 15.132 ( -3.885 -6.244 -1.030) 7.426 15.386 ( 1.343 2.940 -5.050) 5.996 15.591 ( 2.187 2.851 5.552) 6.613 15.706 ( 0.983 1.959 6.722) 7.070 15.981 ( 2.122 2.233 0.926) 3.217 16.022 ( -0.232 1.830 0.609) 1.943 16.111 ( 2.062 2.662 1.547) 3.706 16.428 ( 0.463 2.708 1.288) 3.034 16.537 ( -1.028 -3.523 -1.520) 3.972 16.701 ( -0.641 -1.021 -1.320) 1.788 27.597 ( 0.971 1.699 0.950) 2.176 27.742 ( 4.365 7.217 1.164) 8.514 27.946 ( -1.507 -0.908 -2.341) 2.929 28.294 ( -0.886 -2.477 -3.253) 4.184 28.566 ( 4.103 -1.961 -0.743) 4.608 28.614 ( -1.137 1.372 -2.464) 3.040 28.623 ( -0.394 2.005 -1.820) 2.737 28.717 ( 3.257 0.321 -2.781) 4.295 28.731 ( -2.105 2.263 -2.576) 4.023 28.818 ( 0.456 -0.206 3.294) 3.332 28.914 ( 0.864 1.277 -1.541) 2.180 28.922 ( -0.304 2.232 -0.671) 2.350 28.965 ( -0.010 2.274 -0.235) 2.286 29.051 ( 4.227 5.424 -2.258) 7.238 29.253 ( -1.536 -2.682 2.275) 3.838 29.338 ( -0.584 -0.918 0.097) 1.092 30.163 ( -2.354 -4.027 2.552) 5.317 30.389 ( -4.011 -7.076 0.725) 8.166 31.402 ( -2.024 2.726 -0.433) 3.423 31.450 ( 3.940 0.568 -0.821) 4.064 31.617 ( 1.013 2.090 -3.105) 3.878 31.806 ( -0.959 -1.821 -2.092) 2.935 32.723 ( 9.912 17.228 -25.938) 32.678 32.874 ( 1.216 2.289 -6.764) 7.243 32.962 ( 0.906 1.200 2.323) 2.767 33.113 ( -0.040 -0.409 1.591) 1.643 33.145 ( 0.596 1.435 1.421) 2.105 34.227 ( -3.612 -6.220 -33.556) 34.318 35.561 ( -11.709 -20.323 53.688) 58.587 35.651 ( -2.992 -5.186 25.167) 25.869 72.934 ( -0.020 -0.035 0.293) 0.296 73.010 ( 0.028 0.048 -0.599) 0.602 73.230 ( 0.042 0.074 -0.014) 0.086 73.239 ( -0.038 -0.004 -0.084) 0.092 73.245 ( 0.189 0.260 -0.137) 0.349 73.280 ( 0.193 0.340 -1.285) 1.343 ======================= Grid point 64 (15/36) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 10.092 8.432 12.960) 18.464 1.546 ( 7.927 7.786 27.079) 29.270 1.974 ( -5.530 -6.060 25.556) 26.840 2.223 ( 12.893 16.586 13.039) 24.725 2.730 ( 0.399 -0.450 -3.200) 3.256 2.892 ( -0.274 2.887 0.097) 2.902 3.096 ( -3.928 -10.676 2.932) 11.748 3.134 ( -2.124 -6.599 0.252) 6.937 3.274 ( 1.549 5.288 -2.856) 6.206 3.393 ( -1.990 0.529 -2.404) 3.165 3.576 ( -3.620 3.183 -1.018) 4.926 3.587 ( -1.354 0.019 -2.820) 3.128 3.991 ( 2.561 -5.598 -3.566) 7.115 4.049 ( 1.330 3.051 -2.000) 3.883 4.159 ( 1.216 2.999 0.055) 3.237 4.504 ( -4.038 -4.102 1.281) 5.897 5.389 ( 1.596 -2.354 0.409) 2.873 5.448 ( -4.554 1.084 1.376) 4.879 5.570 ( -1.514 -2.178 0.357) 2.677 5.657 ( -0.330 1.394 3.899) 4.154 5.856 ( -1.673 -3.018 2.392) 4.198 6.204 ( 2.399 1.377 -14.246) 14.512 6.280 ( 0.033 -5.087 -7.575) 9.124 6.515 ( -4.571 -4.686 -19.994) 21.039 6.629 ( 1.856 -3.899 5.624) 7.090 6.902 ( 1.572 1.707 19.428) 19.566 7.336 ( -3.481 -2.973 11.633) 12.502 7.459 ( 2.721 8.212 -0.929) 8.701 7.633 ( 3.026 1.009 -2.748) 4.210 7.676 ( -2.804 5.997 2.588) 7.108 7.811 ( 0.697 2.910 3.337) 4.482 7.924 ( 2.730 0.052 2.007) 3.389 8.099 ( 1.085 -2.099 0.832) 2.505 8.196 ( -3.988 0.872 -0.284) 4.092 8.292 ( 3.866 3.019 -0.041) 4.905 8.454 ( 0.384 -2.037 -0.117) 2.076 10.433 ( 1.649 3.946 0.136) 4.279 10.642 ( -2.615 0.783 -7.082) 7.590 10.776 ( 0.369 -0.532 -4.774) 4.818 10.863 ( 2.906 -0.906 -6.267) 6.967 10.890 ( -0.151 -0.895 -0.174) 0.924 10.973 ( -0.652 -1.247 -4.369) 4.590 11.057 ( 0.884 -1.952 3.761) 4.329 11.126 ( -2.242 -1.597 0.681) 2.836 11.233 ( -2.976 -1.617 9.058) 9.670 11.562 ( 4.516 1.401 -0.680) 4.777 11.645 ( 1.376 3.410 -0.086) 3.678 12.078 ( -4.648 -4.246 -4.204) 7.570 12.636 ( -1.480 -4.173 -1.960) 4.842 12.852 ( -2.080 2.606 0.236) 3.343 12.907 ( 0.691 -0.943 -2.609) 2.860 13.134 ( 0.645 2.058 -0.810) 2.304 13.311 ( 1.969 -5.674 -4.509) 7.510 13.433 ( -4.597 -0.044 -4.135) 6.184 14.775 ( -0.847 -0.505 2.138) 2.355 14.909 ( -4.178 1.021 1.366) 4.512 15.043 ( 2.687 -7.145 0.299) 7.639 15.426 ( -0.903 3.999 -5.231) 6.646 15.665 ( 2.427 2.068 5.381) 6.255 15.745 ( 1.154 0.934 6.001) 6.182 15.997 ( 0.272 -0.951 1.272) 1.611 16.087 ( 1.365 4.949 0.341) 5.145 16.181 ( 3.077 2.169 0.996) 3.895 16.398 ( -4.594 -0.653 -0.559) 4.674 16.540 ( 3.515 -0.387 0.190) 3.541 16.662 ( -1.801 -2.156 -0.194) 2.816 27.627 ( 0.659 0.862 1.136) 1.570 27.888 ( 0.490 5.791 0.630) 5.846 27.944 ( 4.065 1.749 -0.757) 4.489 28.245 ( -0.929 -3.653 -0.816) 3.856 28.567 ( -5.196 2.848 -2.347) 6.373 28.630 ( 2.704 -0.610 -0.970) 2.937 28.666 ( 2.987 1.300 -0.848) 3.366 28.702 ( -1.649 0.014 -2.459) 2.961 28.765 ( 2.065 -1.552 -0.339) 2.606 28.835 ( 2.359 -1.900 0.136) 3.033 28.894 ( -1.562 -2.402 0.424) 2.897 28.939 ( -0.477 2.029 -0.091) 2.086 28.997 ( 1.798 0.819 0.176) 1.983 29.143 ( 1.745 1.799 0.061) 2.507 29.219 ( -1.084 0.409 0.088) 1.162 29.325 ( -0.319 0.504 1.192) 1.333 30.085 ( -1.697 -2.546 1.852) 3.576 30.238 ( -4.260 -5.924 0.343) 7.304 31.408 ( -1.082 3.557 -0.387) 3.738 31.537 ( 4.326 1.131 -0.640) 4.517 31.637 ( -0.751 0.935 -1.808) 2.169 31.763 ( -1.481 -1.620 -2.275) 3.161 32.732 ( -1.799 -3.439 8.600) 9.435 32.946 ( -0.664 1.873 2.425) 3.135 33.105 ( 0.697 -1.979 1.959) 2.871 33.161 ( 0.401 1.480 0.371) 1.577 33.253 ( 11.120 14.659 -36.170) 40.581 34.064 ( -5.618 -7.997 -33.846) 35.229 35.320 ( -3.620 -2.955 39.312) 39.588 35.536 ( -3.045 -5.239 25.921) 26.620 72.934 ( -0.021 -0.012 0.285) 0.286 73.011 ( 0.027 0.041 -0.622) 0.624 73.232 ( 0.099 0.063 -0.014) 0.118 73.238 ( -0.048 -0.046 -0.044) 0.079 73.251 ( 0.087 0.399 -0.172) 0.443 73.281 ( 0.029 -0.228 -0.722) 0.758 ======================= Grid point 65 (16/36) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 2.984 -2.088 3.010) 4.724 1.666 ( -2.573 2.048 33.583) 33.744 1.851 ( 0.884 -0.893 27.338) 27.367 2.439 ( -4.519 4.251 2.785) 6.801 2.785 ( -2.090 -4.351 5.656) 7.436 2.846 ( 6.922 -3.475 0.736) 7.780 2.920 ( 0.942 2.169 3.113) 3.909 3.129 ( 2.017 -4.532 1.209) 5.106 3.327 ( -6.785 2.965 -5.359) 9.140 3.346 ( -1.470 5.443 -5.151) 7.636 3.552 ( -0.576 1.212 -4.489) 4.686 3.639 ( 1.678 5.438 2.030) 6.042 3.949 ( 1.724 -7.435 -5.070) 9.163 4.091 ( -0.442 1.199 -6.072) 6.205 4.219 ( 0.673 2.758 3.310) 4.361 4.410 ( -0.598 -2.243 4.433) 5.004 5.371 ( -3.392 0.168 0.461) 3.427 5.451 ( 4.474 1.267 -0.124) 4.651 5.524 ( -2.190 0.177 4.890) 5.361 5.676 ( -0.475 2.330 3.354) 4.112 5.809 ( -0.338 -1.942 3.659) 4.156 6.221 ( 2.646 -6.903 -6.133) 9.606 6.269 ( 1.099 0.526 -16.768) 16.813 6.434 ( 1.784 -2.683 -20.549) 20.800 6.620 ( 1.932 -3.857 6.588) 7.875 6.964 ( -1.625 3.049 16.625) 16.980 7.269 ( 3.654 -4.276 15.687) 16.665 7.533 ( -4.248 7.346 -2.623) 8.882 7.643 ( -2.793 2.186 -3.492) 4.977 7.708 ( 1.159 0.963 -0.669) 1.649 7.831 ( -3.181 4.963 6.926) 9.095 7.978 ( 1.121 1.658 1.838) 2.718 8.075 ( -1.911 -1.279 -1.533) 2.764 8.149 ( -0.861 0.021 1.276) 1.540 8.372 ( 2.054 0.684 -3.091) 3.774 8.424 ( 0.637 -3.979 1.301) 4.234 10.459 ( -2.719 2.603 -0.469) 3.794 10.637 ( 0.185 2.362 -6.206) 6.643 10.793 ( 0.876 0.618 -4.958) 5.073 10.888 ( 0.982 -2.432 -2.818) 3.850 10.914 ( 2.847 0.011 -7.294) 7.830 10.925 ( -0.649 -2.984 -5.172) 6.006 11.038 ( -1.930 -1.694 2.367) 3.492 11.070 ( 0.690 -1.260 7.484) 7.620 11.217 ( 0.420 1.212 8.727) 8.821 11.640 ( 1.327 -1.201 -0.606) 1.889 11.652 ( -0.471 -0.043 -0.576) 0.745 12.007 ( -0.348 0.686 -4.450) 4.516 12.598 ( 1.298 -2.528 -2.661) 3.893 12.845 ( -1.829 3.149 0.471) 3.672 12.923 ( 0.521 0.976 -3.014) 3.211 13.145 ( 3.419 -3.753 -0.435) 5.095 13.279 ( -4.028 -1.163 -5.192) 6.673 13.404 ( 1.514 1.852 -4.315) 4.934 14.781 ( -0.087 1.963 2.034) 2.828 14.845 ( -1.872 0.556 1.892) 2.719 15.045 ( 4.235 -6.389 0.457) 7.679 15.440 ( -2.189 4.018 -4.796) 6.629 15.696 ( -0.843 0.499 4.463) 4.569 15.763 ( 0.611 -0.508 6.678) 6.725 15.992 ( 0.376 -0.856 1.459) 1.733 16.132 ( -1.468 3.730 0.830) 4.094 16.234 ( -1.236 -1.022 0.352) 1.642 16.341 ( 1.099 1.953 -1.625) 2.768 16.583 ( -1.030 -2.682 0.785) 2.978 16.616 ( 1.631 0.077 0.107) 1.636 27.637 ( 0.168 -0.220 1.263) 1.293 27.894 ( -3.380 4.363 -0.336) 5.529 28.084 ( 5.660 2.457 0.126) 6.172 28.163 ( -3.500 -4.892 -0.231) 6.020 28.504 ( -3.497 2.518 -0.555) 4.345 28.658 ( 0.992 -0.844 -2.852) 3.135 28.674 ( -1.202 0.130 -2.657) 2.919 28.712 ( 0.498 -0.156 0.305) 0.605 28.792 ( 1.974 -0.053 1.653) 2.575 28.832 ( 1.126 -5.002 -1.280) 5.284 28.878 ( 2.848 -1.209 0.915) 3.226 28.947 ( -1.013 2.148 0.155) 2.380 29.022 ( 0.287 -0.515 0.202) 0.623 29.163 ( -0.114 -0.220 1.857) 1.873 29.210 ( -0.576 0.839 -2.359) 2.569 29.331 ( -0.568 1.192 1.710) 2.160 30.062 ( 0.405 -0.336 1.371) 1.468 30.154 ( 1.147 -2.477 0.279) 2.744 31.431 ( -1.053 4.200 -0.678) 4.383 31.573 ( -2.053 -1.230 -1.177) 2.667 31.646 ( 2.704 -0.605 1.746) 3.275 31.728 ( -1.238 0.669 -4.807) 5.008 32.694 ( 0.968 -1.668 9.462) 9.656 32.951 ( -1.296 2.517 3.385) 4.412 33.098 ( 1.182 -2.442 1.718) 3.211 33.171 ( -0.425 0.818 0.890) 1.281 33.469 ( -3.656 6.188 -34.601) 35.340 33.935 ( 2.972 -5.010 -34.832) 35.315 35.288 ( -0.993 1.633 32.564) 32.621 35.471 ( 1.761 -3.022 27.327) 27.550 72.934 ( -0.004 0.008 0.282) 0.283 73.012 ( -0.010 0.017 -0.629) 0.629 73.234 ( -0.003 -0.010 -0.029) 0.031 73.237 ( 0.036 -0.023 -0.012) 0.045 73.254 ( -0.238 0.380 -0.207) 0.494 73.280 ( 0.195 -0.331 -0.531) 0.655 ======================= Grid point 67 (17/36) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -12.110 -6.034 13.739) 19.283 1.529 ( -10.898 -1.991 27.307) 29.469 1.976 ( 7.794 1.584 24.618) 25.871 2.198 ( -20.014 -1.343 12.579) 23.676 2.726 ( 0.077 -0.375 -1.910) 1.948 2.991 ( 2.012 2.307 3.941) 4.990 3.015 ( -0.319 -5.735 -0.629) 5.778 3.104 ( 8.471 2.414 -3.608) 9.519 3.285 ( 0.401 0.244 -1.498) 1.570 3.362 ( -0.307 3.759 -0.645) 3.826 3.569 ( 0.670 1.626 -3.372) 3.803 3.681 ( -1.530 1.081 0.279) 1.894 3.932 ( 2.445 -2.675 -4.943) 6.129 4.081 ( -0.218 -1.753 -2.613) 3.154 4.166 ( -5.339 0.009 0.989) 5.429 4.491 ( 6.458 2.233 1.449) 6.985 5.355 ( 1.850 0.531 0.146) 1.931 5.487 ( -0.817 0.938 3.767) 3.967 5.562 ( 4.118 0.948 -1.415) 4.457 5.668 ( -1.322 0.495 4.511) 4.726 5.834 ( 3.855 0.702 0.864) 4.013 6.200 ( -1.382 -1.275 -12.596) 12.735 6.280 ( 2.927 -2.305 -8.053) 8.873 6.522 ( 6.318 1.390 -21.921) 22.855 6.621 ( 2.049 -3.135 7.638) 8.507 6.909 ( -1.774 -0.942 18.813) 18.920 7.366 ( 6.543 -1.083 15.067) 16.462 7.458 ( -9.225 2.436 -2.480) 9.858 7.603 ( -3.699 1.776 -3.230) 5.221 7.725 ( -0.511 2.011 -1.969) 2.861 7.789 ( -5.342 1.309 4.892) 7.361 7.953 ( -2.501 -6.344 1.810) 7.055 8.032 ( -0.727 4.401 1.946) 4.867 8.174 ( 1.262 1.855 1.106) 2.502 8.364 ( -2.528 -3.209 -2.064) 4.577 8.423 ( 1.918 0.184 1.086) 2.211 10.414 ( -3.932 1.281 0.063) 4.136 10.669 ( 0.294 1.929 -6.831) 7.105 10.805 ( -0.184 0.461 -4.644) 4.670 10.847 ( 0.765 -5.494 -5.164) 7.579 10.905 ( 0.217 -1.346 -2.128) 2.527 10.963 ( 1.103 0.215 -2.849) 3.063 11.010 ( 0.180 1.764 0.007) 1.774 11.128 ( 4.439 0.953 4.006) 6.055 11.249 ( 2.034 0.938 8.825) 9.105 11.554 ( -4.254 -2.901 -2.696) 5.812 11.654 ( -2.888 -0.019 1.941) 3.480 12.079 ( 6.026 1.871 -4.339) 7.658 12.632 ( 4.218 -0.584 -2.406) 4.891 12.853 ( -0.793 2.582 0.367) 2.725 12.926 ( 0.212 -1.544 -2.311) 2.787 13.150 ( -4.477 -0.018 -1.769) 4.814 13.250 ( 6.351 -0.680 -3.046) 7.077 13.462 ( 2.231 1.326 -4.789) 5.447 14.785 ( 0.719 -0.208 1.580) 1.749 14.886 ( 1.638 4.478 2.684) 5.472 15.056 ( 4.550 -5.613 -0.755) 7.265 15.430 ( -2.923 2.712 -4.886) 6.307 15.655 ( -3.031 -0.685 5.416) 6.244 15.749 ( -1.465 -0.730 5.810) 6.036 15.992 ( 0.290 -0.427 1.167) 1.276 16.102 ( -4.863 0.787 0.809) 4.992 16.164 ( -2.723 -0.954 0.642) 2.956 16.437 ( 3.608 4.062 -0.956) 5.517 16.505 ( -2.259 -3.849 0.758) 4.527 16.666 ( 2.479 0.213 -0.275) 2.503 27.628 ( -1.081 -0.171 1.201) 1.625 27.863 ( -4.325 1.795 0.361) 4.697 27.999 ( -5.937 -3.627 -0.950) 7.022 28.216 ( 5.271 0.673 -0.675) 5.356 28.513 ( -0.291 4.902 -0.073) 4.911 28.640 ( -0.610 -1.536 -3.343) 3.729 28.661 ( -1.306 0.077 -3.162) 3.422 28.715 ( -0.094 0.709 -0.629) 0.953 28.782 ( -1.094 -3.126 0.735) 3.393 28.814 ( 0.703 -0.849 2.320) 2.569 28.925 ( 1.584 -1.306 -1.421) 2.497 28.954 ( 0.736 -0.543 -0.091) 0.919 28.997 ( -1.314 -1.215 0.068) 1.791 29.136 ( -2.906 -0.081 -0.316) 2.925 29.217 ( 0.202 1.223 0.041) 1.240 29.327 ( -0.310 0.442 1.214) 1.329 30.087 ( 2.967 0.088 1.808) 3.476 30.235 ( 7.348 0.899 0.356) 7.411 31.449 ( -1.832 4.070 -1.053) 4.586 31.489 ( -3.255 -3.943 -0.155) 5.116 31.652 ( -1.414 0.069 -1.840) 2.321 31.756 ( 2.544 0.824 -2.134) 3.421 32.732 ( 3.874 -0.162 8.616) 9.448 32.950 ( -1.142 1.409 2.876) 3.400 33.099 ( 0.930 -1.368 1.446) 2.197 33.161 ( -1.902 0.317 -1.453) 2.414 33.255 ( -17.523 -2.282 -34.281) 38.568 34.065 ( 9.711 0.821 -33.849) 35.224 35.319 ( 4.374 1.694 39.355) 39.634 35.536 ( 6.049 0.013 25.907) 26.603 72.934 ( 0.021 0.011 0.285) 0.286 73.011 ( -0.049 -0.003 -0.622) 0.624 73.232 ( -0.101 -0.050 -0.017) 0.114 73.238 ( 0.075 -0.007 -0.041) 0.086 73.251 ( -0.402 0.147 -0.174) 0.462 73.281 ( 0.182 -0.142 -0.721) 0.757 ======================= Grid point 72 (18/36) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 1.498 3.531 3.170) 4.976 1.691 ( 4.224 6.597 31.837) 32.786 1.851 ( -3.551 -5.843 28.558) 29.365 2.505 ( 7.143 10.779 5.305) 13.977 2.685 ( 0.127 -1.912 4.045) 4.476 2.818 ( -8.569 -11.976 5.193) 15.615 3.000 ( -1.103 2.888 -0.681) 3.166 3.043 ( 1.923 -1.038 0.094) 2.187 3.378 ( 2.389 1.386 -6.950) 7.479 3.397 ( 0.564 1.684 -4.747) 5.068 3.607 ( 3.390 1.613 -4.050) 5.522 3.683 ( -3.351 5.541 -1.360) 6.616 3.842 ( -1.483 -7.915 -1.997) 8.296 4.102 ( 1.326 2.091 -5.044) 5.618 4.248 ( 1.291 5.143 3.924) 6.596 4.390 ( -2.330 -6.379 3.197) 7.506 5.385 ( 2.869 1.997 -0.919) 3.614 5.456 ( -3.168 -1.170 -0.512) 3.416 5.535 ( 0.249 -0.963 7.392) 7.459 5.710 ( 0.948 3.291 4.120) 5.357 5.787 ( -0.362 -3.073 3.482) 4.658 6.121 ( -3.407 -6.036 -1.104) 7.018 6.268 ( 1.734 3.691 -19.117) 19.547 6.395 ( -3.421 -5.957 -22.933) 23.940 6.590 ( -0.033 -0.196 6.856) 6.859 7.007 ( 3.930 6.778 16.246) 18.036 7.207 ( -4.757 -7.580 15.711) 18.081 7.617 ( 3.637 5.275 -1.397) 6.558 7.656 ( 0.053 1.344 -4.182) 4.393 7.715 ( -0.957 -1.879 -1.782) 2.761 7.947 ( 2.209 0.723 2.357) 3.311 7.955 ( 1.985 7.745 3.929) 8.908 8.086 ( -0.496 -0.620 -1.224) 1.459 8.170 ( 2.327 1.237 1.621) 3.094 8.333 ( -3.219 -3.702 0.737) 4.961 8.387 ( 0.046 -0.781 -1.429) 1.629 10.506 ( 2.312 2.558 -0.703) 3.519 10.680 ( -0.186 2.096 -7.675) 7.958 10.757 ( -1.629 -1.550 -6.945) 7.300 10.861 ( 2.425 0.481 -5.633) 6.152 10.886 ( -1.503 0.416 -2.785) 3.192 10.918 ( -1.519 -3.223 -6.365) 7.294 11.032 ( 1.134 -0.222 6.330) 6.435 11.057 ( -1.495 -2.290 6.026) 6.618 11.231 ( -0.514 -0.028 10.049) 10.062 11.604 ( 1.514 2.583 -1.624) 3.406 11.661 ( -1.009 -1.681 0.080) 1.962 12.021 ( -0.657 -1.100 -4.311) 4.497 12.569 ( -1.002 -1.832 -3.163) 3.790 12.902 ( 1.083 0.197 -3.073) 3.265 12.927 ( 0.712 4.150 0.184) 4.214 13.069 ( -3.424 -6.174 -0.194) 7.063 13.304 ( 3.797 3.709 -4.947) 7.256 13.408 ( -2.631 -2.550 -4.650) 5.920 14.803 ( 1.112 3.042 1.355) 3.511 14.903 ( 1.574 -5.633 0.885) 5.916 14.921 ( -4.170 0.043 2.655) 4.943 15.486 ( 0.762 1.459 -6.884) 7.078 15.708 ( 1.528 1.947 6.671) 7.116 15.750 ( -0.612 -0.569 6.242) 6.298 15.983 ( -0.150 -0.314 1.479) 1.520 16.194 ( -0.103 4.639 0.055) 4.641 16.209 ( 3.540 0.387 0.581) 3.609 16.361 ( -2.854 -2.916 -1.435) 4.325 16.553 ( 2.147 1.892 0.863) 2.989 16.614 ( -1.848 -2.371 0.295) 3.021 27.633 ( -0.036 -0.028 1.555) 1.556 27.989 ( 6.092 2.680 0.868) 6.712 28.033 ( -3.911 6.466 -0.621) 7.582 28.147 ( -0.116 -5.635 -0.916) 5.710 28.575 ( 3.111 -1.610 -1.956) 4.012 28.608 ( -2.561 0.111 -3.074) 4.002 28.693 ( 1.344 0.680 -1.638) 2.225 28.710 ( -1.503 0.368 -1.458) 2.126 28.732 ( -1.467 -1.356 0.614) 2.090 28.814 ( 0.755 0.765 2.374) 2.606 28.857 ( -1.341 -1.846 1.731) 2.864 28.981 ( 0.696 1.447 0.274) 1.629 29.006 ( 0.118 0.107 0.278) 0.320 29.160 ( 0.176 0.188 3.289) 3.299 29.219 ( -0.099 -0.237 -4.238) 4.245 29.345 ( 0.421 0.823 1.426) 1.700 30.061 ( 0.123 0.463 1.190) 1.283 30.124 ( -2.314 -4.313 0.500) 4.919 31.498 ( -0.331 3.355 -1.921) 3.880 31.547 ( 3.835 1.035 1.021) 4.102 31.626 ( -2.613 -2.285 1.058) 3.629 31.745 ( 0.299 0.039 -5.318) 5.326 32.675 ( -0.916 -1.581 9.594) 9.766 32.992 ( 1.145 2.235 2.749) 3.723 33.059 ( -1.105 -2.203 2.203) 3.306 33.179 ( 0.212 0.392 1.071) 1.160 33.552 ( 7.572 13.014 -35.066) 38.161 33.864 ( -6.155 -10.569 -34.060) 36.190 35.320 ( 1.341 2.268 31.755) 31.864 35.425 ( -2.802 -4.822 27.289) 27.853 72.934 ( -0.001 -0.002 0.280) 0.280 73.012 ( 0.012 0.021 -0.631) 0.631 73.234 ( 0.057 0.093 -0.009) 0.109 73.236 ( -0.059 -0.087 -0.013) 0.106 73.261 ( 0.281 0.470 -0.269) 0.610 73.274 ( -0.248 -0.422 -0.460) 0.672 ======================= Grid point 110 (19/36) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.000 -0.000 26.979) 26.979 1.067 ( -0.000 0.000 26.979) 26.979 2.399 ( 0.000 0.000 -15.737) 15.737 2.399 ( -0.000 0.000 -15.737) 15.737 2.623 ( 0.000 -0.000 62.177) 62.177 3.121 ( 0.000 -0.000 8.143) 8.143 3.121 ( -0.000 -0.000 8.143) 8.143 3.129 ( 0.000 -0.000 34.812) 34.812 3.486 ( 0.000 -0.000 -4.367) 4.367 3.486 ( 0.000 0.000 -4.367) 4.367 3.699 ( 0.000 0.000 -2.327) 2.327 3.699 ( -0.000 0.000 -2.327) 2.327 3.921 ( 0.000 -0.000 -8.061) 8.061 3.921 ( 0.000 -0.000 -8.061) 8.061 4.023 ( -0.000 0.000 10.666) 10.666 4.584 ( 0.000 -0.000 -10.119) 10.119 5.529 ( 0.000 0.000 -14.423) 14.423 5.585 ( 0.000 0.000 -30.096) 30.096 5.657 ( 0.000 0.000 4.202) 4.202 5.657 ( 0.000 -0.000 4.202) 4.202 5.971 ( 0.000 0.000 -9.288) 9.288 5.971 ( 0.000 -0.000 -9.288) 9.288 6.027 ( 0.000 0.000 1.899) 1.899 6.278 ( 0.000 0.000 -16.797) 16.797 6.928 ( 0.000 0.000 9.856) 9.856 6.928 ( -0.000 0.000 9.856) 9.856 7.224 ( 0.000 0.000 8.307) 8.307 7.384 ( 0.000 -0.000 -7.992) 7.992 7.384 ( -0.000 -0.000 -7.992) 7.992 7.496 ( -0.000 0.000 -2.607) 2.607 8.183 ( -0.000 0.000 7.547) 7.547 8.183 ( 0.000 0.000 7.547) 7.547 8.267 ( 0.000 0.000 4.460) 4.460 8.267 ( 0.000 0.000 4.460) 4.460 8.364 ( 0.000 0.000 7.877) 7.877 8.481 ( 0.000 -0.000 3.733) 3.733 10.390 ( 0.000 0.000 6.639) 6.639 10.390 ( 0.000 0.000 6.639) 6.639 10.752 ( 0.000 -0.000 -2.211) 2.211 10.830 ( 0.000 0.000 -4.775) 4.775 10.830 ( 0.000 0.000 -4.775) 4.775 10.980 ( 0.000 -0.000 -7.964) 7.964 11.073 ( 0.000 -0.000 2.344) 2.344 11.073 ( -0.000 0.000 2.344) 2.344 11.216 ( 0.000 0.000 -3.300) 3.300 11.216 ( 0.000 -0.000 -3.300) 3.300 11.892 ( 0.000 0.000 8.324) 8.324 12.324 ( 0.000 0.000 -4.911) 4.911 12.868 ( 0.000 -0.000 0.334) 0.334 12.868 ( -0.000 0.000 0.334) 0.334 12.896 ( 0.000 0.000 -2.152) 2.152 12.896 ( 0.000 0.000 -2.152) 2.152 13.560 ( 0.000 0.000 1.896) 1.896 13.648 ( -0.000 -0.000 -0.802) 0.802 14.939 ( -0.000 0.000 1.776) 1.776 14.939 ( 0.000 0.000 1.776) 1.776 15.203 ( 0.000 0.000 -6.074) 6.074 15.203 ( 0.000 0.000 -6.074) 6.074 15.662 ( 0.000 -0.000 9.533) 9.533 15.941 ( 0.000 0.000 2.514) 2.514 15.941 ( 0.000 0.000 2.514) 2.514 16.024 ( 0.000 -0.000 -0.156) 0.156 16.024 ( 0.000 0.000 -0.156) 0.156 16.339 ( -0.000 0.000 -10.063) 10.063 16.434 ( 0.000 -0.000 3.424) 3.424 16.670 ( 0.000 0.000 -3.353) 3.353 27.584 ( 0.000 -0.000 2.318) 2.318 27.584 ( 0.000 0.000 2.318) 2.318 27.906 ( 0.000 -0.000 -6.851) 6.851 27.906 ( 0.000 0.000 -6.851) 6.851 28.549 ( 0.000 0.000 -1.722) 1.722 28.549 ( -0.000 -0.000 -1.722) 1.722 28.560 ( 0.000 -0.000 -1.242) 1.242 28.560 ( 0.000 0.000 -1.242) 1.242 28.694 ( 0.000 -0.000 2.331) 2.331 28.823 ( 0.000 0.000 -1.465) 1.465 28.889 ( 0.000 0.000 2.681) 2.681 28.889 ( 0.000 0.000 2.681) 2.681 28.923 ( -0.000 0.000 1.001) 1.001 28.923 ( 0.000 0.000 1.001) 1.001 29.343 ( 0.000 -0.000 -0.498) 0.498 29.353 ( -0.000 0.000 -0.676) 0.676 30.353 ( 0.000 0.000 5.330) 5.330 30.585 ( 0.000 0.000 0.120) 0.120 31.391 ( 0.000 0.000 -0.482) 0.482 31.391 ( -0.000 0.000 -0.482) 0.482 31.483 ( 0.000 0.000 -3.342) 3.342 31.483 ( 0.000 0.000 -3.342) 3.342 32.110 ( 0.000 0.000 12.919) 12.919 33.059 ( 0.000 0.000 4.691) 4.691 33.059 ( -0.000 -0.000 4.691) 4.691 33.146 ( 0.000 0.000 1.905) 1.905 33.146 ( 0.000 0.000 1.905) 1.905 33.668 ( 0.000 -0.000 -35.352) 35.352 36.246 ( -0.000 0.000 21.705) 21.705 37.051 ( -0.000 0.000 -6.399) 6.399 72.944 ( 0.000 -0.000 0.607) 0.607 72.996 ( -0.000 -0.000 -0.865) 0.865 73.228 ( 0.000 0.000 0.014) 0.014 73.228 ( 0.000 -0.000 0.014) 0.014 73.235 ( -0.000 0.000 -0.194) 0.194 73.235 ( 0.000 0.000 -0.194) 0.194 ======================= Grid point 111 (20/36) ======================= q-point: ( 0.14 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 10.215 5.598 22.721) 25.533 1.307 ( 16.916 10.036 21.188) 28.910 2.383 ( -1.170 -0.219 -12.130) 12.188 2.470 ( 5.686 2.789 -12.503) 14.015 2.636 ( 1.564 0.835 56.384) 56.412 3.029 ( -6.603 -3.437 23.850) 24.985 3.140 ( 2.069 -0.916 8.408) 8.707 3.169 ( 2.317 3.387 7.078) 8.182 3.450 ( -3.402 -2.048 -1.944) 4.422 3.501 ( -1.739 -0.913 -3.173) 3.731 3.653 ( -2.450 -2.373 -1.712) 3.816 3.675 ( -1.289 0.080 1.363) 1.878 3.918 ( 1.107 -1.176 -7.451) 7.624 3.936 ( -0.382 1.608 -6.077) 6.298 4.051 ( 2.647 1.427 8.819) 9.318 4.565 ( -1.455 -0.845 -8.713) 8.874 5.470 ( -2.797 -1.477 -9.559) 10.069 5.495 ( -6.089 -3.600 -22.748) 23.822 5.617 ( -2.430 -1.243 3.170) 4.183 5.690 ( 1.191 0.360 0.404) 1.308 5.893 ( -3.165 -1.691 -3.232) 4.830 6.014 ( 3.143 2.112 -9.573) 10.295 6.058 ( -0.077 -0.329 -5.482) 5.493 6.255 ( -2.027 -1.160 -16.602) 16.765 6.899 ( -1.843 -0.868 11.319) 11.500 7.070 ( 9.369 5.096 5.484) 11.993 7.290 ( 4.440 2.705 9.413) 10.754 7.396 ( 1.967 0.526 -5.684) 6.038 7.429 ( 3.239 2.421 -6.952) 8.042 7.581 ( 5.726 3.288 -3.172) 7.326 8.064 ( -13.152 -8.750 12.944) 20.423 8.169 ( -4.102 2.491 7.036) 8.517 8.187 ( -0.234 -2.968 8.507) 9.013 8.261 ( -1.438 -1.018 4.386) 4.727 8.303 ( -2.533 -2.345 3.530) 4.937 8.433 ( -0.374 0.020 0.227) 0.438 10.390 ( 0.087 0.210 5.392) 5.397 10.481 ( 4.776 2.523 0.445) 5.420 10.737 ( -1.242 -0.727 -2.940) 3.274 10.800 ( -1.464 -1.836 -5.584) 6.058 10.821 ( -1.011 0.436 -5.299) 5.413 10.937 ( -2.290 -1.380 -6.612) 7.133 11.065 ( -1.129 2.187 3.377) 4.178 11.125 ( 5.310 -0.904 3.344) 6.340 11.288 ( 4.235 4.713 -3.601) 7.288 11.368 ( 10.047 4.791 -3.147) 11.568 11.771 ( -8.720 -5.050 9.655) 13.956 12.243 ( -6.069 -3.536 -5.539) 8.945 12.802 ( -4.559 -2.118 0.134) 5.028 12.844 ( -0.990 -0.990 -0.697) 1.564 12.912 ( 0.529 -0.276 -1.670) 1.774 12.946 ( 2.705 2.067 -2.168) 4.036 13.496 ( -4.812 -2.699 0.985) 5.604 13.546 ( -6.848 -4.024 -0.806) 7.983 14.910 ( -2.156 -1.096 2.189) 3.262 14.948 ( 0.520 0.075 2.142) 2.205 15.163 ( -3.296 -1.569 -5.389) 6.510 15.225 ( 1.549 0.621 -6.350) 6.566 15.676 ( 1.625 0.923 7.975) 8.191 15.842 ( -3.009 -1.698 4.317) 5.529 15.962 ( 1.675 1.234 1.914) 2.827 16.027 ( 0.491 -0.139 0.147) 0.531 16.086 ( 3.926 2.418 1.860) 4.972 16.436 ( 0.962 0.111 0.447) 1.066 16.459 ( 4.047 2.778 -5.333) 7.248 16.658 ( -0.452 -0.263 -3.278) 3.320 27.598 ( 1.206 0.646 2.336) 2.707 27.661 ( 6.039 3.573 2.789) 7.551 27.890 ( -0.950 -0.732 -5.713) 5.838 28.073 ( 9.370 5.603 -10.709) 15.293 28.539 ( -1.324 -0.672 -0.917) 1.745 28.557 ( 0.309 1.095 -1.660) 2.012 28.564 ( 0.959 0.203 -2.231) 2.437 28.596 ( 3.545 1.281 -2.573) 4.564 28.700 ( 0.511 0.320 2.021) 2.109 28.849 ( 1.681 1.000 -2.119) 2.884 28.885 ( -0.408 0.197 2.667) 2.705 28.911 ( 2.016 0.339 2.191) 2.997 28.936 ( 0.857 0.841 0.749) 1.414 28.962 ( 2.945 1.748 0.551) 3.468 29.322 ( -1.552 -0.885 0.371) 1.825 29.346 ( -0.508 -0.304 -0.488) 0.768 30.308 ( -3.582 -2.067 4.922) 6.428 30.516 ( -5.377 -3.097 0.141) 6.207 31.385 ( 0.236 -1.001 -0.157) 1.041 31.408 ( 1.240 1.995 0.035) 2.349 31.507 ( 1.685 0.828 -3.827) 4.263 31.624 ( 8.941 5.163 -8.542) 13.400 32.158 ( 4.978 2.872 8.303) 10.098 33.031 ( -2.111 -1.175 5.699) 6.190 33.053 ( -0.393 -0.302 4.991) 5.016 33.150 ( -0.013 0.468 1.104) 1.199 33.156 ( 0.843 0.043 1.629) 1.835 33.631 ( -3.053 -1.763 -34.427) 34.607 36.189 ( -4.401 -2.541 20.679) 21.294 36.686 ( -24.349 -14.056 9.986) 29.835 72.944 ( -0.042 -0.024 0.599) 0.601 72.995 ( -0.036 -0.021 -0.878) 0.879 73.229 ( 0.053 0.031 0.015) 0.063 73.236 ( 0.047 -0.010 -0.182) 0.188 73.238 ( 0.157 0.137 -0.158) 0.261 73.243 ( 0.940 0.532 -0.618) 1.245 ======================= Grid point 112 (21/36) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 12.384 5.529 15.736) 20.774 1.741 ( 16.541 10.720 15.687) 25.191 2.365 ( -1.513 1.429 -4.478) 4.938 2.615 ( 5.890 0.943 7.688) 9.731 2.711 ( 4.774 1.539 32.728) 33.110 2.891 ( -3.147 -1.395 10.601) 11.146 3.158 ( 0.494 -0.360 5.835) 5.867 3.200 ( -5.435 1.776 -0.166) 5.720 3.317 ( -4.796 -3.330 1.177) 5.956 3.402 ( -5.781 -3.719 -3.552) 7.738 3.602 ( -2.098 0.764 3.579) 4.219 3.629 ( 0.225 -5.030 3.337) 6.040 3.935 ( -1.957 3.167 -1.746) 4.111 3.961 ( 3.810 -1.368 -5.229) 6.613 4.140 ( 4.435 2.602 5.600) 7.603 4.519 ( -2.378 -1.309 -5.125) 5.800 5.369 ( -4.379 -0.588 -13.582) 14.283 5.440 ( 0.761 -1.438 -6.834) 7.025 5.588 ( 0.320 0.001 2.270) 2.293 5.685 ( -0.898 -1.223 -1.058) 1.849 5.822 ( -3.635 -0.161 -3.923) 5.351 6.025 ( -1.011 -1.646 -5.446) 5.778 6.107 ( 2.353 2.021 -11.086) 11.512 6.189 ( -2.550 -1.646 -14.664) 14.974 6.874 ( -0.166 0.276 12.285) 12.289 7.261 ( 6.489 1.625 5.026) 8.367 7.358 ( -0.718 1.188 12.066) 12.145 7.456 ( 3.212 -0.006 -2.231) 3.911 7.539 ( 4.373 3.740 -2.909) 6.447 7.719 ( 4.839 2.523 0.707) 5.503 7.817 ( -2.968 -1.923 7.043) 7.881 8.030 ( -8.475 -3.497 2.979) 9.640 8.140 ( -3.289 0.167 5.304) 6.243 8.219 ( -0.627 -1.487 3.662) 4.002 8.295 ( 1.302 -1.026 0.034) 1.658 8.456 ( 1.164 1.159 -0.190) 1.654 10.403 ( 0.583 1.150 2.804) 3.086 10.541 ( 0.923 -0.729 -2.699) 2.944 10.707 ( -0.557 -0.954 -3.955) 4.106 10.759 ( -0.599 -1.975 -7.638) 7.912 10.808 ( -1.393 1.387 -6.312) 6.611 10.884 ( -2.119 -1.189 -6.744) 7.168 11.083 ( -0.573 3.892 4.938) 6.313 11.214 ( 5.951 -2.793 5.109) 8.326 11.416 ( 1.168 5.440 -1.526) 5.770 11.559 ( -2.373 -1.188 8.924) 9.311 11.580 ( 4.287 -0.116 -0.857) 4.373 12.071 ( -7.453 -4.368 -5.883) 10.451 12.684 ( -5.259 -2.031 -0.706) 5.682 12.820 ( -0.730 -0.621 -2.192) 2.392 12.896 ( -0.597 -2.227 -1.307) 2.650 13.022 ( 2.790 2.690 -2.898) 4.839 13.367 ( -6.823 -0.540 -0.891) 6.902 13.388 ( -4.027 -5.557 -2.557) 7.324 14.858 ( -1.986 -0.981 2.736) 3.520 14.931 ( -1.952 -1.660 2.160) 3.352 15.104 ( -1.118 0.243 -3.114) 3.318 15.256 ( 1.328 0.112 -6.475) 6.611 15.738 ( 3.024 1.770 7.173) 7.983 15.847 ( 2.183 1.591 5.175) 5.838 16.014 ( 1.184 1.781 0.798) 2.283 16.049 ( 2.827 0.004 0.835) 2.948 16.164 ( 1.897 1.575 2.571) 3.562 16.420 ( -2.270 -2.561 -1.298) 3.661 16.518 ( 1.863 2.193 -0.489) 2.919 16.662 ( 0.166 0.052 -2.420) 2.427 27.634 ( 1.689 0.823 2.301) 2.971 27.814 ( 2.752 2.600 0.834) 3.877 27.898 ( 5.195 1.376 -1.362) 5.544 28.211 ( 1.513 1.879 -6.121) 6.579 28.504 ( -1.865 -0.154 -0.025) 1.872 28.583 ( 0.873 1.588 -1.756) 2.523 28.586 ( 0.765 0.706 -2.758) 2.948 28.697 ( 5.775 -0.395 -4.190) 7.146 28.719 ( 0.671 1.659 1.163) 2.135 28.877 ( -0.294 -0.254 1.930) 1.969 28.891 ( 0.968 1.610 -1.667) 2.512 28.944 ( 1.629 -1.418 0.488) 2.214 28.971 ( 1.540 1.551 0.439) 2.229 29.042 ( 2.761 2.178 -1.369) 3.774 29.284 ( -1.297 -0.624 2.188) 2.618 29.334 ( -0.247 -0.220 0.078) 0.340 30.202 ( -4.579 -2.655 3.774) 6.501 30.354 ( -7.412 -4.181 0.013) 8.509 31.382 ( 0.640 -1.084 0.160) 1.269 31.476 ( 2.467 3.401 0.219) 4.207 31.548 ( 2.201 0.643 -3.724) 4.374 31.764 ( 1.671 1.017 -2.761) 3.384 32.394 ( 13.653 7.887 -11.671) 19.617 32.972 ( -2.529 -1.398 7.755) 8.275 33.044 ( -0.155 -0.344 5.352) 5.366 33.148 ( -1.137 0.952 -1.144) 1.873 33.170 ( 1.037 -0.822 1.153) 1.755 33.525 ( -5.586 -3.228 -31.219) 31.879 36.055 ( -6.624 -3.841 19.357) 20.816 36.159 ( -16.213 -9.332 22.129) 28.977 72.943 ( -0.044 -0.026 0.586) 0.589 72.995 ( 0.008 0.004 -0.938) 0.938 73.231 ( 0.091 0.057 0.009) 0.108 73.236 ( 0.033 -0.020 -0.134) 0.140 73.243 ( 0.188 0.149 -0.103) 0.261 73.262 ( 0.516 0.292 -0.898) 1.076 ======================= Grid point 113 (22/36) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 6.466 2.082 10.969) 12.901 2.053 ( 7.318 5.071 11.163) 14.278 2.351 ( -1.662 1.209 10.268) 10.471 2.605 ( -2.679 -2.736 12.829) 13.388 2.804 ( 3.384 1.074 18.679) 19.013 2.978 ( 7.167 1.989 -1.777) 7.647 3.073 ( -2.956 0.477 1.240) 3.241 3.154 ( -2.847 1.768 3.014) 4.508 3.232 ( -5.550 -1.631 -3.116) 6.571 3.239 ( -3.086 -4.796 0.950) 5.781 3.553 ( -2.179 0.419 6.903) 7.251 3.653 ( 3.651 -2.283 3.896) 5.807 3.939 ( -0.789 2.172 0.383) 2.342 3.985 ( 0.614 -1.225 -2.444) 2.802 4.235 ( 2.756 1.216 2.427) 3.868 4.463 ( -1.901 -0.708 -1.888) 2.771 5.324 ( -1.198 0.694 -8.354) 8.468 5.458 ( 2.548 -1.642 -6.871) 7.510 5.589 ( -2.338 1.799 5.898) 6.594 5.661 ( 0.688 -1.801 -3.928) 4.376 5.785 ( -0.967 1.285 -4.202) 4.499 6.005 ( 0.761 -1.028 -9.519) 9.605 6.067 ( -3.698 -0.973 -10.061) 10.763 6.196 ( 1.153 0.376 -9.066) 9.147 6.887 ( 0.578 0.292 12.285) 12.302 7.274 ( -1.926 -0.667 16.416) 16.542 7.409 ( 4.737 0.871 3.974) 6.245 7.508 ( 2.335 0.343 -3.731) 4.415 7.606 ( -1.572 0.555 2.422) 2.940 7.713 ( -3.284 -1.052 4.860) 5.959 7.870 ( 3.465 2.577 3.092) 5.311 7.956 ( 2.273 -0.765 -3.543) 4.279 8.071 ( -3.792 0.055 0.546) 3.831 8.190 ( -1.057 -0.574 3.129) 3.353 8.306 ( 0.745 -0.616 -1.267) 1.594 8.480 ( 0.454 0.469 0.377) 0.754 10.430 ( 0.584 1.321 1.481) 2.068 10.525 ( -0.485 -1.511 -3.915) 4.224 10.703 ( 0.682 -0.615 -4.321) 4.418 10.737 ( -0.486 -0.583 -9.560) 9.590 10.805 ( -0.365 1.210 -6.857) 6.972 10.840 ( -1.251 -0.989 -7.161) 7.336 11.111 ( -0.135 1.982 5.692) 6.029 11.270 ( 2.621 -1.220 8.601) 9.074 11.359 ( -3.701 -0.849 5.619) 6.782 11.594 ( 2.412 2.625 0.188) 3.570 11.665 ( 2.274 -0.529 0.365) 2.363 11.923 ( -4.055 -2.064 -5.190) 6.902 12.600 ( -2.070 -0.661 -1.510) 2.646 12.805 ( -0.414 -0.253 -4.128) 4.156 12.864 ( -0.397 -1.348 0.031) 1.406 13.094 ( 2.212 1.563 -4.266) 5.053 13.259 ( -4.437 0.468 -2.379) 5.056 13.302 ( -0.661 -3.000 -3.498) 4.656 14.829 ( -0.488 -0.332 3.048) 3.105 14.875 ( -1.574 -0.953 1.842) 2.604 15.110 ( 0.318 0.506 -1.478) 1.594 15.273 ( 0.497 -0.036 -6.391) 6.410 15.794 ( 1.213 0.784 7.251) 7.393 15.908 ( 1.753 1.259 6.704) 7.043 16.033 ( 0.185 0.407 1.251) 1.328 16.108 ( 1.946 -0.020 1.239) 2.307 16.212 ( 2.245 2.665 -0.139) 3.487 16.320 ( -4.146 -3.607 -2.067) 5.871 16.587 ( 2.628 2.186 0.658) 3.481 16.644 ( -1.517 -1.101 -0.398) 1.916 27.666 ( 0.830 0.375 2.177) 2.360 27.824 ( -0.309 0.027 -1.561) 1.591 28.059 ( 6.390 2.212 1.300) 6.886 28.204 ( -2.528 0.073 -1.516) 2.949 28.477 ( -0.904 0.042 0.709) 1.149 28.600 ( 0.083 0.547 -3.711) 3.752 28.614 ( 0.782 0.634 -0.969) 1.397 28.743 ( 0.625 1.042 2.227) 2.537 28.785 ( 3.810 0.227 -4.070) 5.580 28.853 ( -2.079 -0.878 0.540) 2.321 28.915 ( 0.476 0.312 -0.990) 1.142 28.933 ( -0.397 -1.280 1.848) 2.283 29.018 ( 1.681 1.100 -0.321) 2.034 29.080 ( 0.044 0.356 -3.725) 3.742 29.272 ( -0.022 0.117 3.281) 3.283 29.338 ( 0.426 0.189 0.669) 0.815 30.119 ( -1.853 -1.140 2.466) 3.288 30.207 ( -3.944 -2.119 -0.041) 4.478 31.383 ( 0.345 -0.451 0.222) 0.609 31.525 ( 0.350 0.994 -2.299) 2.529 31.620 ( 3.596 1.792 -1.160) 4.182 31.745 ( -2.216 -1.198 2.781) 3.753 32.695 ( 8.755 5.059 -23.049) 25.170 32.925 ( -1.191 -0.677 9.508) 9.606 33.046 ( 0.631 0.115 4.736) 4.780 33.127 ( -1.945 0.391 -7.192) 7.460 33.173 ( 0.428 -1.080 0.909) 1.476 33.393 ( -4.157 -2.342 -23.922) 24.393 35.873 ( -4.863 -2.809 23.171) 23.842 35.973 ( -2.805 -1.606 17.984) 18.273 72.942 ( -0.017 -0.010 0.581) 0.581 72.995 ( 0.010 0.006 -0.979) 0.979 73.233 ( 0.060 0.043 -0.022) 0.077 73.236 ( -0.003 -0.026 -0.067) 0.071 73.246 ( 0.084 0.068 -0.091) 0.141 73.269 ( 0.118 0.065 -0.783) 0.794 ======================= Grid point 118 (23/36) ======================= q-point: ( 0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 5.544 11.546 18.261) 22.305 1.636 ( 11.528 18.497 16.355) 27.250 2.368 ( 1.080 -1.116 -5.214) 5.440 2.595 ( 2.809 8.616 -10.031) 13.518 2.671 ( 1.189 2.886 47.814) 47.915 2.928 ( -2.609 -5.310 17.991) 18.939 3.141 ( -1.378 -0.967 1.973) 2.594 3.211 ( 3.301 -0.094 6.194) 7.019 3.355 ( -4.044 -6.508 0.081) 7.663 3.435 ( -2.928 -4.925 -4.664) 7.388 3.581 ( -2.827 -3.300 -0.977) 4.454 3.706 ( -0.536 1.924 7.572) 7.831 3.874 ( 0.225 -1.565 -5.301) 5.532 3.985 ( 0.713 1.829 -5.336) 5.685 4.110 ( 2.553 4.354 6.795) 8.464 4.536 ( -1.058 -1.844 -6.212) 6.566 5.387 ( -1.731 -4.944 -13.312) 14.306 5.460 ( -0.806 -0.049 -12.202) 12.229 5.568 ( -1.213 -1.340 4.663) 5.001 5.701 ( -0.318 0.266 -1.180) 1.251 5.855 ( -0.287 -2.986 -2.330) 3.798 6.031 ( -1.945 -1.685 -6.017) 6.545 6.071 ( 2.191 2.960 -10.927) 11.531 6.207 ( -1.940 -3.348 -15.525) 16.000 6.866 ( -0.532 -1.535 12.662) 12.766 7.236 ( 3.314 8.331 4.118) 9.866 7.362 ( 2.984 2.314 11.354) 11.966 7.433 ( -0.454 4.048 -3.666) 5.480 7.495 ( 3.284 2.487 -3.459) 5.379 7.685 ( 3.268 5.879 -1.018) 6.803 7.863 ( -4.379 -6.102 8.935) 11.672 8.055 ( -2.998 -8.855 7.284) 11.851 8.180 ( -0.129 -2.856 5.426) 6.133 8.244 ( -0.759 -1.193 1.703) 2.213 8.278 ( -1.543 2.254 2.468) 3.681 8.441 ( 0.794 0.430 -0.775) 1.190 10.402 ( 1.107 0.776 3.358) 3.620 10.537 ( 0.215 2.219 -2.475) 3.331 10.721 ( -0.962 -0.700 -3.555) 3.749 10.747 ( -2.216 -2.308 -5.644) 6.488 10.811 ( 0.646 -1.492 -6.832) 7.023 10.895 ( -1.329 -2.351 -6.426) 6.971 11.090 ( 4.416 -0.638 3.946) 5.956 11.193 ( -3.123 7.209 4.976) 9.300 11.378 ( 6.415 3.073 -3.081) 7.752 11.532 ( 3.562 8.627 -1.513) 9.455 11.608 ( -5.444 -8.623 9.929) 14.233 12.124 ( -4.211 -7.113 -5.938) 10.178 12.704 ( -2.661 -5.996 -0.492) 6.579 12.858 ( 0.720 -2.862 -3.209) 4.360 12.872 ( -2.777 1.999 0.145) 3.425 13.014 ( 2.673 3.247 -2.841) 5.076 13.376 ( -4.078 -8.172 -0.053) 9.134 13.448 ( -2.980 -4.227 -2.214) 5.626 14.862 ( -1.403 -2.666 2.555) 3.951 14.970 ( 0.164 1.522 2.690) 3.095 15.079 ( -2.170 -5.429 -3.801) 6.974 15.262 ( 0.874 2.363 -6.829) 7.279 15.722 ( 1.959 3.424 7.167) 8.181 15.833 ( 0.936 1.141 5.086) 5.296 16.003 ( 2.152 1.735 1.187) 3.008 16.033 ( -0.434 1.843 0.390) 1.933 16.154 ( 1.934 2.864 2.836) 4.470 16.458 ( -2.519 1.508 -0.304) 2.952 16.481 ( 2.749 -0.997 -2.069) 3.582 16.659 ( 0.145 0.300 -2.897) 2.916 27.629 ( 0.996 1.971 2.383) 3.249 27.783 ( 4.876 7.153 3.170) 9.219 27.880 ( -0.872 0.531 -4.200) 4.322 28.186 ( 2.456 2.902 -7.590) 8.489 28.530 ( 0.339 -0.407 -1.984) 2.054 28.581 ( 1.091 -0.559 -3.028) 3.267 28.586 ( 2.843 0.502 -0.660) 2.961 28.629 ( -2.015 5.029 -2.840) 6.117 28.723 ( 1.035 1.567 0.995) 2.126 28.865 ( 0.202 0.253 0.358) 0.483 28.894 ( 1.136 0.349 -0.309) 1.228 28.935 ( -0.483 2.198 1.578) 2.749 28.965 ( 1.100 1.458 0.180) 1.835 29.021 ( 2.515 3.503 -0.967) 4.420 29.292 ( -0.935 -1.755 1.622) 2.567 29.338 ( -0.204 -0.260 -0.113) 0.349 30.231 ( -2.802 -4.851 4.163) 6.979 30.400 ( -4.250 -7.469 0.060) 8.593 31.394 ( -0.967 1.908 -0.138) 2.144 31.447 ( 3.471 1.770 0.890) 3.996 31.540 ( 0.740 2.055 -4.312) 4.834 31.744 ( 2.217 3.779 -5.365) 6.927 32.310 ( 7.051 12.218 -5.938) 15.306 32.984 ( -1.628 -2.913 7.338) 8.062 33.053 ( -0.066 0.272 4.975) 4.983 33.143 ( 0.225 -1.101 0.255) 1.152 33.172 ( -0.043 1.125 0.883) 1.431 33.559 ( -3.005 -5.198 -32.398) 32.950 36.097 ( -3.387 -5.854 19.284) 20.435 36.275 ( -11.820 -20.499 20.987) 31.629 72.943 ( -0.026 -0.045 0.588) 0.591 72.995 ( -0.000 -0.000 -0.921) 0.921 73.230 ( 0.046 0.075 0.018) 0.090 73.236 ( -0.007 0.049 -0.131) 0.140 73.242 ( 0.181 0.243 -0.143) 0.335 73.257 ( 0.348 0.615 -0.889) 1.136 ======================= Grid point 119 (24/36) ======================= q-point: ( 0.29 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 6.497 5.135 14.011) 16.275 2.002 ( 9.167 12.477 14.969) 21.536 2.387 ( 0.364 -0.309 4.666) 4.690 2.674 ( -3.634 5.242 3.232) 7.151 2.744 ( 4.285 1.590 30.801) 31.139 2.874 ( 2.092 0.005 3.619) 4.180 3.100 ( -0.762 -7.566 -2.254) 7.931 3.191 ( -1.391 -3.550 4.192) 5.666 3.238 ( -3.601 -2.707 -1.046) 4.625 3.319 ( -4.290 -2.731 -5.130) 7.223 3.543 ( 1.289 -0.746 1.709) 2.267 3.665 ( -3.477 3.682 11.096) 12.197 3.930 ( 4.018 -0.986 -2.770) 4.979 3.975 ( -1.607 0.370 -1.497) 2.227 4.213 ( 2.686 4.338 3.798) 6.361 4.490 ( -1.910 -1.802 -3.002) 3.988 5.346 ( 0.843 -1.524 -11.236) 11.370 5.428 ( -2.578 0.593 -4.306) 5.053 5.596 ( 3.360 1.772 1.122) 3.961 5.681 ( -2.635 0.608 -1.408) 3.049 5.817 ( -1.116 -1.697 -2.952) 3.583 5.982 ( -0.634 -1.542 -8.452) 8.615 6.110 ( -2.549 -1.922 -10.373) 10.853 6.139 ( 1.938 -3.175 -10.530) 11.167 6.852 ( 0.708 -1.982 13.464) 13.628 7.276 ( -0.145 -0.955 16.427) 16.455 7.431 ( -1.739 5.619 2.912) 6.563 7.477 ( 2.837 2.486 -2.424) 4.484 7.575 ( 3.468 0.288 -0.997) 3.620 7.767 ( -1.754 -0.353 5.785) 6.056 7.869 ( 2.861 5.379 1.073) 6.187 7.926 ( -0.327 -1.269 -1.643) 2.101 8.128 ( -2.881 -2.745 2.535) 4.718 8.226 ( -1.002 0.653 3.703) 3.891 8.284 ( -0.149 1.298 -0.848) 1.557 8.452 ( 1.174 -1.952 -0.460) 2.323 10.445 ( 1.437 2.479 0.999) 3.035 10.529 ( -1.853 0.094 -3.279) 3.767 10.677 ( -0.308 -2.123 -5.449) 5.857 10.732 ( 0.457 -0.292 -6.208) 6.231 10.805 ( 0.303 -1.130 -7.020) 7.117 10.842 ( -1.508 -2.810 -7.107) 7.789 11.159 ( 1.671 0.177 6.117) 6.344 11.202 ( -0.283 2.706 4.702) 5.433 11.431 ( -4.444 -2.044 9.831) 10.981 11.537 ( 6.113 0.419 -1.207) 6.245 11.637 ( 0.728 3.273 -0.444) 3.382 11.978 ( -4.582 -4.199 -5.577) 8.350 12.600 ( -1.820 -5.185 -1.139) 5.612 12.818 ( -1.203 -0.806 -5.227) 5.424 12.875 ( -0.533 1.950 1.148) 2.324 13.095 ( 1.674 3.885 -3.737) 5.645 13.236 ( -1.257 -7.968 -1.791) 8.263 13.353 ( -3.939 -1.463 -3.743) 5.627 14.825 ( -0.321 -1.089 2.709) 2.937 14.933 ( -4.569 0.505 0.585) 4.634 15.045 ( 3.310 -4.201 0.497) 5.371 15.295 ( -0.113 2.621 -7.115) 7.583 15.795 ( 1.375 3.318 7.046) 7.908 15.880 ( 2.272 1.156 6.393) 6.883 16.025 ( 0.485 -0.453 1.513) 1.652 16.092 ( 1.976 4.167 0.077) 4.612 16.203 ( 1.570 1.565 1.248) 2.544 16.374 ( -4.910 -2.247 -2.167) 5.818 16.548 ( 3.478 1.078 0.878) 3.745 16.652 ( -0.792 -1.119 -1.014) 1.705 27.663 ( 0.573 1.448 2.566) 3.002 27.875 ( -2.148 3.975 -2.459) 5.144 27.956 ( 7.170 3.642 2.573) 8.444 28.212 ( 0.273 -2.004 -2.830) 3.479 28.518 ( -2.009 0.734 -2.121) 3.012 28.591 ( 1.016 -1.288 -3.473) 3.841 28.639 ( -1.456 3.251 -1.380) 3.820 28.669 ( 5.863 -0.339 -0.267) 5.879 28.752 ( 0.370 0.875 0.448) 1.050 28.858 ( -0.425 -1.358 1.454) 2.034 28.907 ( 0.142 -0.564 -0.481) 0.755 28.947 ( -0.648 2.105 1.120) 2.471 28.998 ( 1.632 0.888 -0.165) 1.865 29.085 ( 0.793 1.347 -3.836) 4.142 29.267 ( -0.088 -0.823 3.031) 3.142 29.341 ( 0.184 0.939 0.404) 1.038 30.134 ( -2.380 -3.343 2.902) 5.026 30.243 ( -4.411 -5.935 -0.014) 7.395 31.403 ( -0.848 2.788 0.084) 2.915 31.539 ( 2.668 2.575 1.013) 3.844 31.572 ( 1.664 1.645 -4.006) 4.639 31.758 ( -1.078 -1.754 1.244) 2.405 32.612 ( 9.787 12.199 -20.996) 26.181 32.926 ( -1.234 -2.576 9.296) 9.724 33.056 ( -0.409 1.320 2.984) 3.288 33.134 ( 0.491 -2.192 -1.304) 2.598 33.175 ( -0.895 1.148 -0.343) 1.495 33.425 ( -4.468 -6.364 -26.972) 28.071 35.941 ( -7.219 -6.427 22.542) 24.527 35.986 ( -2.864 -6.042 18.962) 20.106 72.942 ( -0.023 -0.019 0.580) 0.581 72.995 ( 0.011 0.020 -0.970) 0.970 73.232 ( 0.080 0.073 0.016) 0.110 73.237 ( -0.020 0.016 -0.059) 0.064 73.247 ( 0.087 0.301 -0.171) 0.357 73.266 ( 0.201 0.028 -0.791) 0.816 ======================= Grid point 120 (25/36) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 2.536 -1.704 11.931) 12.316 2.167 ( -3.168 5.103 11.397) 12.883 2.347 ( -1.949 -1.094 17.136) 17.281 2.646 ( -2.846 5.520 10.620) 12.303 2.829 ( 1.960 2.097 8.500) 8.971 2.955 ( -1.757 -7.356 7.617) 10.734 2.999 ( 8.612 -0.124 3.775) 9.404 3.106 ( -4.506 -7.220 -4.341) 9.554 3.213 ( 2.361 0.217 -1.756) 2.950 3.254 ( -0.972 2.637 -5.944) 6.575 3.536 ( -2.198 1.110 5.765) 6.269 3.723 ( 1.987 5.432 7.894) 9.787 3.901 ( -0.467 -4.884 2.141) 5.352 3.999 ( -0.150 1.735 -2.767) 3.270 4.273 ( -0.689 2.631 1.950) 3.346 4.446 ( -0.010 -1.303 -0.779) 1.519 5.337 ( -2.119 0.398 -7.823) 8.115 5.436 ( 3.638 -0.248 -4.687) 5.938 5.619 ( -4.674 1.039 -0.519) 4.816 5.674 ( 1.974 3.002 0.645) 3.651 5.778 ( -1.410 -2.052 -5.148) 5.718 6.000 ( 3.103 0.948 -10.628) 11.112 6.027 ( -1.720 -2.692 -7.450) 8.106 6.153 ( 2.924 -4.164 -7.607) 9.152 6.849 ( 1.675 -2.648 14.398) 14.735 7.270 ( -1.207 0.633 13.842) 13.909 7.486 ( 5.232 1.441 5.055) 7.417 7.528 ( -1.337 3.379 -0.892) 3.742 7.563 ( -3.879 -2.433 -0.754) 4.641 7.704 ( -0.491 -0.103 0.762) 0.912 7.946 ( -3.211 3.338 2.457) 5.243 7.996 ( 2.933 4.681 0.918) 5.600 8.036 ( -3.048 -2.264 -1.274) 4.005 8.202 ( -1.835 0.619 3.488) 3.989 8.308 ( 1.323 1.048 -2.517) 3.030 8.448 ( 1.730 -3.669 0.547) 4.093 10.459 ( -2.635 1.326 0.594) 3.009 10.528 ( 1.240 1.839 -4.352) 4.885 10.678 ( 2.620 -2.292 -6.738) 7.584 10.738 ( -0.222 0.575 -7.794) 7.818 10.781 ( -0.686 -2.591 -5.884) 6.465 10.814 ( 1.362 -1.182 -7.036) 7.263 11.136 ( -2.822 0.636 6.435) 7.056 11.247 ( 3.028 -1.316 8.900) 9.493 11.377 ( -1.808 2.919 6.585) 7.426 11.617 ( -3.002 -2.329 -0.167) 3.803 11.648 ( 4.648 0.326 -0.528) 4.689 11.905 ( -0.550 0.265 -5.423) 5.457 12.550 ( 1.337 -3.060 -1.429) 3.633 12.804 ( -0.022 0.112 -5.760) 5.761 12.892 ( -0.837 3.432 1.211) 3.735 13.135 ( 0.704 0.638 -1.737) 1.979 13.167 ( -0.637 -4.033 -4.313) 5.939 13.310 ( 0.819 0.386 -4.779) 4.864 14.823 ( -0.083 0.276 2.122) 2.141 14.884 ( -0.545 0.988 1.471) 1.853 15.055 ( 2.077 -3.981 1.017) 4.604 15.310 ( -1.073 2.232 -7.166) 7.582 15.824 ( -1.212 1.958 7.396) 7.746 15.910 ( 0.249 -0.914 7.049) 7.112 16.026 ( 0.196 -0.516 1.990) 2.065 16.147 ( -0.392 3.250 0.561) 3.321 16.237 ( -2.525 -1.839 -0.222) 3.131 16.295 ( 1.793 2.094 -2.964) 4.048 16.600 ( -0.737 -1.896 0.860) 2.208 16.620 ( 1.234 0.127 0.239) 1.263 27.677 ( -0.176 0.489 2.751) 2.800 27.876 ( -3.077 4.684 -1.805) 5.888 28.091 ( 3.484 1.005 0.692) 3.691 28.159 ( -1.569 -4.152 -0.306) 4.450 28.492 ( -1.339 1.193 -0.613) 1.896 28.586 ( 0.381 -1.930 -3.937) 4.401 28.642 ( -1.450 1.900 -0.278) 2.406 28.741 ( -0.554 -1.357 2.123) 2.580 28.767 ( 4.355 -1.678 -2.262) 5.186 28.838 ( -0.460 0.534 1.229) 1.417 28.902 ( 0.598 -1.118 0.366) 1.320 28.956 ( -0.763 2.315 0.903) 2.599 29.026 ( 0.106 -0.437 0.151) 0.474 29.086 ( -0.331 0.156 -5.630) 5.642 29.264 ( 0.232 -0.611 3.699) 3.757 29.352 ( -0.438 0.834 0.483) 1.059 30.097 ( 0.541 -0.699 2.011) 2.197 30.160 ( 1.009 -2.152 0.155) 2.382 31.418 ( -1.004 3.089 -0.340) 3.266 31.552 ( -2.038 1.549 -1.728) 3.089 31.642 ( 0.714 -0.028 -1.802) 1.938 31.710 ( 0.711 -1.694 4.184) 4.570 32.800 ( -2.635 4.598 -24.103) 24.679 32.899 ( 0.773 -1.329 10.255) 10.370 33.068 ( 0.981 0.373 -3.288) 3.452 33.099 ( -1.988 -0.901 -3.701) 4.296 33.184 ( 0.687 1.409 -0.378) 1.612 33.328 ( 1.921 -3.723 -19.175) 19.627 35.842 ( 0.032 -0.056 22.306) 22.306 35.928 ( 1.400 -2.446 18.136) 18.353 72.942 ( -0.002 0.003 0.578) 0.578 72.995 ( -0.006 0.011 -0.988) 0.988 73.233 ( -0.023 0.024 -0.004) 0.033 73.236 ( 0.021 0.003 -0.010) 0.023 73.250 ( -0.165 0.255 -0.203) 0.365 73.267 ( 0.127 -0.211 -0.688) 0.731 ======================= Grid point 122 (26/36) ======================= q-point: (-0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -7.584 -4.602 13.983) 16.559 1.988 ( -15.972 -0.883 14.093) 21.319 2.347 ( 0.070 1.609 4.668) 4.937 2.684 ( -0.373 2.778 23.799) 23.964 2.797 ( -4.758 -1.137 16.084) 16.811 2.893 ( -4.827 -4.737 -4.717) 8.246 3.023 ( 9.219 0.552 -0.428) 9.245 3.160 ( 4.856 1.428 6.131) 7.950 3.261 ( 2.596 0.579 -0.519) 2.710 3.326 ( 4.789 1.995 -4.029) 6.569 3.531 ( 1.635 -0.280 2.326) 2.857 3.746 ( -2.949 1.486 7.521) 8.214 3.869 ( 0.168 -1.569 -0.655) 1.708 3.999 ( 0.305 -0.395 -2.615) 2.662 4.219 ( -5.707 -0.451 3.213) 6.565 4.484 ( 2.968 1.076 -2.488) 4.020 5.319 ( 0.790 0.421 -8.470) 8.517 5.475 ( -0.233 -0.609 -10.225) 10.246 5.571 ( -1.020 0.141 4.336) 4.456 5.708 ( -1.239 0.679 -2.314) 2.712 5.771 ( 3.071 2.021 -2.650) 4.532 6.005 ( 1.332 -1.369 -6.906) 7.165 6.086 ( 3.237 1.315 -11.189) 11.722 6.154 ( 1.604 -2.656 -10.466) 10.917 6.852 ( 1.052 -1.606 13.572) 13.707 7.278 ( 2.638 -0.218 16.647) 16.856 7.445 ( -8.138 2.265 -0.048) 8.448 7.509 ( -2.553 -0.320 -1.441) 2.949 7.550 ( -0.427 -3.034 -0.191) 3.069 7.757 ( 3.261 2.359 6.084) 7.295 7.849 ( -5.765 0.661 0.137) 5.804 7.951 ( -2.048 -1.994 -1.226) 3.110 8.098 ( 3.384 3.234 3.767) 6.008 8.212 ( 1.450 0.837 3.101) 3.525 8.323 ( -1.118 0.169 -1.519) 1.894 8.444 ( 1.178 -1.977 0.377) 2.332 10.424 ( -2.132 0.882 0.935) 2.489 10.559 ( 0.032 0.649 -3.478) 3.539 10.705 ( 2.473 -2.024 -5.347) 6.229 10.725 ( 0.197 -1.333 -6.897) 7.027 10.779 ( 0.863 1.050 -7.249) 7.375 10.845 ( 2.685 -0.243 -6.423) 6.966 11.098 ( -2.426 1.580 5.712) 6.404 11.277 ( 1.224 -1.981 9.104) 9.397 11.403 ( -0.330 3.782 2.244) 4.410 11.521 ( -1.528 -3.428 3.606) 5.205 11.666 ( -3.119 -0.902 -0.993) 3.395 11.975 ( 6.246 2.086 -5.820) 8.788 12.590 ( 5.062 -0.474 -1.211) 5.226 12.816 ( 1.033 0.612 -4.962) 5.105 12.900 ( -0.745 0.297 0.771) 1.113 13.084 ( -4.793 0.886 -4.453) 6.603 13.217 ( 7.923 -1.430 -0.119) 8.052 13.367 ( 3.303 1.543 -4.579) 5.853 14.825 ( 1.015 -0.289 2.339) 2.566 14.938 ( 2.250 4.530 1.685) 5.332 15.036 ( 1.486 -5.051 -0.314) 5.275 15.301 ( -1.999 1.099 -7.138) 7.494 15.794 ( -3.537 0.566 7.579) 8.383 15.875 ( -2.179 -1.171 5.750) 6.259 16.020 ( -0.391 -0.326 1.667) 1.743 16.111 ( -4.749 -0.802 -0.146) 4.818 16.186 ( -0.974 0.524 1.715) 2.040 16.396 ( 4.464 2.455 -3.229) 6.032 16.531 ( -3.061 -2.150 1.882) 4.187 16.654 ( 1.202 -0.001 -1.120) 1.643 27.665 ( -1.502 0.128 2.641) 3.041 27.860 ( -2.967 2.986 -1.247) 4.390 27.989 ( -7.018 -4.512 0.676) 8.370 28.188 ( 2.396 -0.003 -2.307) 3.326 28.505 ( 0.236 2.778 -0.781) 2.895 28.572 ( 0.237 -1.406 -3.316) 3.609 28.620 ( -2.401 0.850 -0.705) 2.643 28.710 ( -0.895 -2.624 -0.382) 2.798 28.763 ( -1.882 -1.210 -1.159) 2.520 28.857 ( 1.153 -0.139 1.968) 2.285 28.903 ( -0.057 -0.281 -1.237) 1.270 28.970 ( -0.224 0.884 1.463) 1.724 28.990 ( -1.844 -1.194 -0.958) 2.397 29.079 ( -1.835 0.330 -3.460) 3.930 29.265 ( 0.744 -0.209 3.073) 3.169 29.342 ( -0.877 0.253 0.331) 0.971 30.135 ( 4.016 0.334 2.846) 4.933 30.241 ( 7.415 0.994 0.033) 7.482 31.424 ( -1.459 1.816 -0.958) 2.519 31.505 ( -3.713 -0.470 1.363) 3.983 31.588 ( -2.700 -0.983 -3.503) 4.531 31.756 ( 2.114 0.122 1.402) 2.539 32.612 ( -15.467 -2.369 -21.072) 26.246 32.926 ( 2.820 -0.204 9.210) 9.634 33.063 ( -1.408 0.897 4.760) 5.044 33.111 ( 2.221 -0.174 -3.402) 4.067 33.192 ( -0.702 0.065 0.504) 0.867 33.424 ( 7.849 0.727 -27.323) 28.437 35.941 ( 9.232 3.064 22.611) 24.615 35.985 ( 6.608 -0.555 18.907) 20.036 72.942 ( 0.028 0.010 0.580) 0.581 72.995 ( -0.022 0.000 -0.970) 0.970 73.232 ( -0.101 -0.027 0.014) 0.106 73.237 ( 0.007 0.002 -0.062) 0.063 73.247 ( -0.316 0.095 -0.167) 0.370 73.266 ( -0.124 -0.163 -0.790) 0.816 ======================= Grid point 127 (27/36) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.301 1.562 14.020) 14.110 2.223 ( 4.503 8.184 16.398) 18.872 2.351 ( -0.359 -2.870 14.988) 15.265 2.759 ( 6.429 0.997 11.582) 13.284 2.794 ( -5.709 4.906 13.607) 15.550 2.900 ( -0.599 -4.789 -0.897) 4.909 2.969 ( -1.375 3.764 -0.350) 4.022 3.053 ( 1.929 -6.861 5.484) 8.993 3.184 ( -4.210 -4.038 -10.829) 12.300 3.282 ( -0.817 -0.991 -7.622) 7.729 3.588 ( 3.429 3.386 5.158) 7.059 3.748 ( -1.951 4.051 9.715) 10.705 3.852 ( -0.581 -5.792 4.388) 7.289 4.019 ( 1.302 2.603 -3.524) 4.571 4.311 ( 1.958 4.603 2.088) 5.420 4.426 ( -1.728 -4.086 -0.081) 4.438 5.349 ( 2.120 1.975 -6.786) 7.379 5.422 ( -2.666 -1.925 -5.870) 6.728 5.654 ( 3.917 3.329 -1.322) 5.308 5.712 ( -2.997 2.239 -2.241) 4.361 5.749 ( 1.237 -4.029 -2.774) 5.045 5.982 ( -0.121 1.549 -7.864) 8.016 6.044 ( -0.212 -4.066 -9.181) 10.044 6.067 ( -3.125 -2.588 -5.288) 6.665 6.818 ( -0.609 -0.942 15.281) 15.322 7.293 ( 2.442 3.134 12.569) 13.182 7.433 ( -4.272 -4.406 6.504) 8.943 7.550 ( 0.556 0.057 -6.089) 6.114 7.608 ( 3.023 5.020 0.668) 5.898 7.704 ( -1.136 -2.708 0.647) 3.007 7.976 ( 2.713 4.864 0.176) 5.572 8.009 ( 1.695 2.973 1.471) 3.725 8.072 ( -1.471 -1.989 0.745) 2.583 8.225 ( 3.050 1.823 3.834) 5.227 8.331 ( -2.574 1.785 -2.667) 4.114 8.369 ( -1.209 -5.653 0.846) 5.842 10.494 ( 3.177 2.268 -0.823) 3.989 10.550 ( -1.997 1.343 -4.170) 4.815 10.617 ( -1.763 -3.458 -6.841) 7.865 10.743 ( 0.771 1.271 -6.154) 6.331 10.775 ( 0.874 -1.694 -7.234) 7.481 10.787 ( -2.249 -1.582 -6.037) 6.633 11.164 ( 2.489 0.852 7.265) 7.727 11.213 ( -2.427 -1.066 8.251) 8.667 11.434 ( 0.087 0.867 9.967) 10.005 11.562 ( 2.890 2.779 -2.465) 4.706 11.649 ( -2.623 -2.538 -1.409) 3.912 11.915 ( -0.596 -1.321 -5.968) 6.141 12.515 ( -1.142 -2.255 -1.310) 2.847 12.806 ( -0.134 -0.193 -6.427) 6.431 12.943 ( 1.448 3.804 1.475) 4.330 13.075 ( -2.999 -6.013 0.934) 6.784 13.190 ( 3.139 4.274 -6.056) 8.049 13.302 ( -2.423 -3.345 -5.670) 7.015 14.831 ( 0.855 1.542 1.359) 2.226 14.898 ( -1.914 -3.263 -0.788) 3.864 15.004 ( 0.102 0.000 4.790) 4.791 15.334 ( 0.464 0.938 -7.700) 7.771 15.857 ( 1.218 2.126 7.524) 7.912 15.891 ( 0.128 -0.063 6.953) 6.954 16.021 ( 0.005 -0.014 2.501) 2.501 16.190 ( 0.455 4.783 -0.616) 4.844 16.217 ( 2.842 -0.300 0.091) 2.860 16.315 ( -3.054 -3.326 -3.122) 5.489 16.576 ( 1.543 1.678 1.369) 2.659 16.620 ( -1.266 -1.707 0.288) 2.145 27.682 ( 0.170 0.374 3.405) 3.430 27.971 ( 3.644 3.804 -3.635) 6.400 28.039 ( -0.689 4.643 2.010) 5.106 28.135 ( -0.937 -5.174 -0.315) 5.268 28.524 ( 0.299 -0.235 -2.613) 2.641 28.548 ( -0.422 -1.187 -2.966) 3.223 28.683 ( 3.039 1.061 0.315) 3.234 28.699 ( -1.574 2.112 0.483) 2.678 28.744 ( -1.519 -1.912 1.070) 2.666 28.851 ( 0.290 0.817 1.370) 1.621 28.885 ( -0.578 -1.333 0.670) 1.600 28.992 ( 0.319 1.457 0.880) 1.732 29.009 ( 0.666 0.500 -0.252) 0.870 29.089 ( -0.269 -0.604 -6.394) 6.428 29.257 ( -0.034 -0.143 4.016) 4.019 29.361 ( 0.371 0.671 0.245) 0.805 30.091 ( -0.335 -0.415 1.700) 1.781 30.135 ( -2.054 -3.795 0.451) 4.339 31.458 ( 0.367 1.453 -1.535) 2.145 31.592 ( 4.060 2.467 2.812) 5.520 31.613 ( -0.990 2.454 -4.025) 4.817 31.696 ( -2.066 -3.949 3.241) 5.510 32.857 ( 5.729 9.950 -23.164) 25.854 32.884 ( -0.628 -1.059 9.776) 9.853 33.042 ( -2.364 -3.954 -10.879) 11.815 33.128 ( 2.679 2.881 0.773) 4.009 33.195 ( -0.840 0.767 -0.352) 1.191 33.275 ( -3.769 -7.199 -16.992) 18.835 35.855 ( -0.844 -1.457 21.264) 21.331 35.890 ( -1.767 -3.075 18.806) 19.137 72.942 ( -0.003 -0.005 0.575) 0.575 72.995 ( 0.007 0.012 -0.992) 0.993 73.234 ( 0.061 0.096 0.030) 0.117 73.236 ( -0.045 -0.059 0.012) 0.075 73.254 ( 0.202 0.332 -0.334) 0.512 73.263 ( -0.135 -0.225 -0.586) 0.642 ======================= Grid point 165 (28/36) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 0.000 0.000 25.010) 25.010 1.581 ( -0.000 0.000 25.010) 25.010 2.036 ( 0.000 0.000 -21.013) 21.013 2.036 ( 0.000 -0.000 -21.013) 21.013 3.275 ( 0.000 0.000 7.228) 7.228 3.275 ( 0.000 -0.000 7.228) 7.228 3.397 ( 0.000 -0.000 -5.155) 5.155 3.397 ( 0.000 0.000 -5.155) 5.155 3.680 ( 0.000 0.000 1.444) 1.444 3.680 ( 0.000 0.000 1.444) 1.444 3.739 ( 0.000 -0.000 48.785) 48.785 3.767 ( 0.000 0.000 -6.887) 6.887 3.767 ( 0.000 -0.000 -6.887) 6.887 3.808 ( 0.000 -0.000 32.135) 32.135 4.217 ( -0.000 0.000 4.132) 4.132 4.312 ( -0.000 0.000 -18.640) 18.640 5.025 ( 0.000 0.000 -23.229) 23.229 5.037 ( 0.000 0.000 -27.512) 27.512 5.740 ( 0.000 0.000 4.168) 4.168 5.740 ( -0.000 0.000 4.168) 4.168 5.829 ( 0.000 0.000 -5.391) 5.391 5.829 ( 0.000 -0.000 -5.391) 5.391 6.069 ( -0.000 0.000 2.079) 2.079 6.111 ( -0.000 0.000 -3.017) 3.017 7.097 ( 0.000 0.000 7.495) 7.495 7.097 ( -0.000 -0.000 7.495) 7.495 7.236 ( 0.000 -0.000 -7.096) 7.096 7.236 ( -0.000 -0.000 -7.096) 7.096 7.348 ( -0.000 0.000 4.819) 4.819 7.430 ( 0.000 0.000 -3.813) 3.813 8.297 ( 0.000 0.000 3.772) 3.772 8.297 ( -0.000 0.000 3.772) 3.772 8.324 ( 0.000 0.000 0.992) 0.992 8.324 ( 0.000 0.000 0.992) 0.992 8.490 ( -0.000 0.000 4.409) 4.409 8.528 ( 0.000 -0.000 0.524) 0.524 10.544 ( 0.000 -0.000 8.667) 8.667 10.544 ( 0.000 0.000 8.667) 8.667 10.708 ( 0.000 -0.000 -7.555) 7.555 10.708 ( 0.000 0.000 -7.555) 7.555 10.747 ( 0.000 0.000 2.011) 2.011 10.832 ( 0.000 0.000 -6.441) 6.441 11.113 ( 0.000 0.000 1.912) 1.912 11.113 ( 0.000 -0.000 1.912) 1.912 11.156 ( 0.000 0.000 -2.629) 2.629 11.156 ( 0.000 0.000 -2.629) 2.629 12.058 ( 0.000 0.000 8.226) 8.226 12.207 ( 0.000 0.000 -6.879) 6.879 12.868 ( -0.000 0.000 -0.182) 0.182 12.868 ( 0.000 0.000 -0.182) 0.182 12.869 ( -0.000 -0.000 -0.552) 0.552 12.869 ( 0.000 -0.000 -0.552) 0.552 13.597 ( 0.000 -0.000 1.771) 1.771 13.627 ( -0.000 -0.000 -1.302) 1.302 14.993 ( 0.000 -0.000 3.763) 3.763 14.993 ( 0.000 0.000 3.763) 3.763 15.086 ( -0.000 0.000 -5.557) 5.557 15.086 ( 0.000 0.000 -5.557) 5.557 15.876 ( -0.000 0.000 11.942) 11.942 15.985 ( 0.000 0.000 1.899) 1.899 15.985 ( -0.000 0.000 1.899) 1.899 16.013 ( -0.000 0.000 -0.986) 0.986 16.013 ( 0.000 0.000 -0.986) 0.986 16.117 ( 0.000 0.000 -12.191) 12.191 16.510 ( 0.000 -0.000 4.237) 4.237 16.595 ( 0.000 0.000 -4.208) 4.208 27.652 ( -0.000 0.000 4.741) 4.741 27.652 ( 0.000 0.000 4.741) 4.741 27.768 ( 0.000 -0.000 -6.797) 6.797 27.768 ( 0.000 0.000 -6.797) 6.797 28.532 ( 0.000 -0.000 -0.166) 0.166 28.532 ( -0.000 0.000 -0.166) 0.166 28.539 ( 0.000 0.000 -0.808) 0.808 28.539 ( 0.000 0.000 -0.808) 0.808 28.743 ( -0.000 -0.000 2.477) 2.477 28.788 ( 0.000 -0.000 -2.085) 2.085 28.927 ( 0.000 0.000 1.161) 1.161 28.927 ( 0.000 0.000 1.161) 1.161 28.936 ( -0.000 0.000 0.184) 0.184 28.936 ( 0.000 0.000 0.184) 0.184 29.337 ( 0.000 0.000 -0.065) 0.065 29.341 ( -0.000 0.000 -0.462) 0.462 30.463 ( 0.000 -0.000 5.505) 5.505 30.554 ( 0.000 0.000 -3.307) 3.307 31.393 ( -0.000 0.000 0.803) 0.803 31.393 ( 0.000 -0.000 0.803) 0.803 31.425 ( 0.000 0.000 -2.370) 2.370 31.425 ( 0.000 0.000 -2.370) 2.370 32.464 ( -0.000 0.000 23.127) 23.127 33.005 ( -0.000 0.000 -31.357) 31.357 33.137 ( 0.000 -0.000 2.887) 2.887 33.137 ( 0.000 0.000 2.887) 2.887 33.166 ( 0.000 0.000 -0.100) 0.100 33.166 ( 0.000 0.000 -0.100) 0.100 36.618 ( -0.000 -0.000 16.162) 16.162 36.883 ( 0.000 0.000 -10.879) 10.879 72.959 ( -0.000 0.000 0.858) 0.858 72.977 ( -0.000 0.000 -0.973) 0.973 73.229 ( 0.000 0.000 0.089) 0.089 73.229 ( 0.000 0.000 0.089) 0.089 73.232 ( -0.000 0.000 -0.169) 0.169 73.232 ( 0.000 -0.000 -0.169) 0.169 ======================= Grid point 166 (29/36) ======================= q-point: ( 0.14 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 5.602 3.103 22.537) 23.429 1.736 ( 11.636 6.860 21.887) 25.719 2.065 ( 2.280 1.427 -19.018) 19.207 2.144 ( 8.520 4.762 -19.178) 21.519 3.244 ( -3.194 -1.213 5.877) 6.798 3.275 ( -0.153 -0.855 6.027) 6.089 3.325 ( -5.241 -2.741 -0.811) 5.970 3.387 ( -1.179 -0.693 -5.129) 5.308 3.522 ( -8.439 -5.933 14.600) 17.876 3.550 ( -8.685 -3.144 8.375) 12.468 3.658 ( -0.263 -2.496 2.727) 3.706 3.754 ( -2.064 0.803 -6.122) 6.511 3.914 ( 6.112 2.280 22.867) 23.779 3.957 ( 6.770 4.582 19.350) 21.006 4.244 ( 1.748 1.021 6.539) 6.845 4.332 ( 1.779 1.018 -15.497) 15.632 5.000 ( -1.615 -0.938 -22.017) 22.096 5.033 ( 0.231 0.129 -27.040) 27.041 5.703 ( -2.459 -1.555 4.576) 5.423 5.735 ( -0.502 0.186 4.019) 4.054 5.799 ( -1.814 -1.462 -5.067) 5.577 5.842 ( 1.357 0.885 -6.808) 6.998 6.057 ( -1.261 -0.744 2.043) 2.513 6.098 ( -1.240 -0.707 -2.657) 3.016 7.096 ( 0.015 0.030 8.822) 8.822 7.186 ( 6.208 3.631 5.685) 9.167 7.257 ( 1.859 0.897 -7.316) 7.601 7.302 ( 5.025 2.955 -5.884) 8.283 7.427 ( 6.180 3.604 4.752) 8.588 7.509 ( 6.046 3.498 -3.915) 8.007 8.256 ( -6.616 -5.669 6.434) 10.830 8.279 ( -3.973 0.728 3.889) 5.607 8.305 ( -0.736 -0.817 2.116) 2.384 8.315 ( -0.463 -0.731 0.437) 0.970 8.366 ( -8.699 -5.440 3.442) 10.822 8.423 ( -3.345 -1.819 -1.673) 4.159 10.519 ( -1.891 -0.885 7.530) 7.814 10.559 ( 0.877 0.282 6.303) 6.370 10.670 ( -2.947 -1.489 -7.146) 7.872 10.693 ( -0.891 -0.939 -6.463) 6.592 10.726 ( -1.373 -0.596 0.785) 1.690 10.803 ( -1.923 -1.107 -6.148) 6.536 11.130 ( 0.662 2.416 3.245) 4.099 11.180 ( 5.096 -1.955 -0.106) 5.459 11.236 ( 5.781 7.407 0.467) 9.407 11.296 ( 9.941 4.558 -3.826) 11.586 11.956 ( -7.451 -4.301 8.940) 12.407 12.117 ( -6.639 -3.840 -7.354) 10.625 12.812 ( -4.165 -2.383 0.828) 4.869 12.829 ( -2.884 -1.302 -0.794) 3.262 12.891 ( 1.481 -0.231 -0.265) 1.522 12.906 ( 1.981 1.843 -1.676) 3.183 13.516 ( -6.017 -3.438 0.970) 6.997 13.532 ( -6.861 -3.982 -0.719) 7.965 14.968 ( -2.052 -0.956 3.674) 4.315 15.006 ( 0.712 -0.199 3.655) 3.729 15.058 ( -2.030 -0.555 -4.812) 5.252 15.104 ( 1.393 0.563 -5.635) 5.832 15.823 ( -0.708 -0.422 5.979) 6.035 15.884 ( -2.267 -1.296 -0.203) 2.619 15.997 ( 0.928 0.770 1.575) 1.984 16.021 ( 0.789 0.211 -0.802) 1.144 16.146 ( 6.529 3.770 4.798) 8.937 16.283 ( 6.852 3.959 -8.624) 11.705 16.510 ( 0.257 0.160 3.794) 3.806 16.587 ( -0.272 -0.157 -3.911) 3.924 27.665 ( 1.039 0.525 4.466) 4.615 27.742 ( 6.159 3.943 5.110) 8.921 27.772 ( 1.077 0.215 -5.536) 5.644 27.883 ( 8.118 4.790 -8.514) 12.701 28.527 ( -0.695 -0.179 -0.248) 0.759 28.532 ( -0.049 -0.289 -0.798) 0.850 28.545 ( 0.906 0.949 0.100) 1.316 28.560 ( 1.948 0.711 -1.308) 2.452 28.748 ( 0.521 0.313 2.719) 2.786 28.801 ( 1.041 0.613 -2.616) 2.882 28.924 ( -0.321 0.073 1.306) 1.347 28.937 ( 0.405 -0.322 0.085) 0.524 28.952 ( 1.604 1.308 1.097) 2.343 28.966 ( 2.237 1.195 -0.202) 2.544 29.329 ( -0.595 -0.338 0.333) 0.761 29.336 ( -0.318 -0.187 -0.455) 0.585 30.409 ( -4.327 -2.496 5.010) 7.075 30.490 ( -5.064 -2.919 -2.914) 6.531 31.395 ( 0.334 -0.148 1.293) 1.343 31.425 ( 1.725 1.863 1.038) 2.743 31.442 ( 2.078 0.615 -1.883) 2.870 31.496 ( 5.484 3.221 -4.800) 7.968 32.454 ( -0.776 -0.449 21.085) 21.104 32.955 ( -3.698 -2.135 -28.078) 28.401 33.127 ( -0.650 -0.512 3.544) 3.639 33.139 ( 0.063 0.293 3.332) 3.345 33.169 ( 0.303 -0.060 -0.567) 0.646 33.188 ( 1.254 0.839 -2.628) 3.030 36.529 ( -6.827 -3.942 13.647) 15.760 36.716 ( -12.290 -7.095 -4.972) 15.037 72.958 ( -0.052 -0.030 0.851) 0.853 72.976 ( -0.055 -0.031 -0.971) 0.973 73.230 ( 0.051 0.031 0.089) 0.107 73.232 ( 0.049 0.019 -0.158) 0.166 73.235 ( 0.267 0.178 -0.055) 0.326 73.236 ( 0.502 0.273 -0.173) 0.597 ======================= Grid point 167 (30/36) ======================= q-point: ( 0.29 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 7.327 3.446 17.291) 19.093 2.044 ( 9.211 7.132 11.519) 16.383 2.157 ( 7.598 3.773 -9.461) 12.707 2.394 ( 11.514 5.411 -15.740) 20.238 3.105 ( -8.834 -2.756 5.885) 10.967 3.181 ( -8.348 -1.742 -2.154) 8.796 3.236 ( -1.200 -4.552 2.717) 5.436 3.297 ( -6.037 -3.495 -3.460) 7.786 3.348 ( -4.504 -3.854 14.434) 15.604 3.408 ( -4.051 -0.890 4.463) 6.093 3.656 ( 3.402 -2.433 2.549) 4.898 3.722 ( -2.501 2.175 -2.288) 4.027 4.025 ( 3.925 1.108 17.172) 17.649 4.074 ( 2.244 2.295 14.694) 15.041 4.284 ( 1.512 0.925 8.085) 8.277 4.385 ( 2.073 0.993 -7.355) 7.706 4.980 ( 0.563 0.199 -18.710) 18.720 5.064 ( 2.049 1.208 -25.392) 25.504 5.647 ( -1.512 -1.504 3.508) 4.106 5.704 ( -3.849 0.566 -0.051) 3.891 5.780 ( 1.874 -0.379 1.770) 2.605 5.896 ( 2.427 1.111 -8.069) 8.499 6.014 ( -1.812 -1.288 1.386) 2.620 6.055 ( -1.915 -1.006 -2.559) 3.350 7.104 ( 0.759 0.441 10.739) 10.775 7.287 ( 2.345 1.417 -6.979) 7.497 7.367 ( 6.588 3.060 3.197) 7.936 7.445 ( 5.980 3.589 -3.758) 7.922 7.605 ( 6.958 4.375 5.702) 10.004 7.686 ( 8.021 4.695 -3.122) 9.804 7.970 ( -11.177 -6.937 7.536) 15.161 8.064 ( -12.881 -7.163 -1.188) 14.786 8.221 ( -4.206 -1.086 3.276) 5.440 8.265 ( -2.567 -1.634 -0.622) 3.106 8.337 ( 1.420 0.071 4.871) 5.074 8.424 ( 1.429 0.703 -3.206) 3.579 10.474 ( -1.965 -0.418 4.594) 5.015 10.554 ( -1.863 -1.469 1.720) 2.930 10.606 ( -1.052 -1.140 -4.345) 4.613 10.670 ( -0.394 -0.926 -3.647) 3.784 10.695 ( -1.456 -0.089 -2.155) 2.602 10.753 ( -2.110 -1.291 -5.855) 6.357 11.178 ( 1.173 3.116 4.573) 5.657 11.252 ( 4.514 -0.877 -2.121) 5.064 11.425 ( 5.326 5.806 3.774) 8.736 11.514 ( 7.843 2.851 -4.276) 9.377 11.770 ( -6.434 -3.717 10.117) 12.553 11.943 ( -6.902 -3.881 -7.456) 10.876 12.692 ( -5.309 -2.505 1.689) 6.109 12.750 ( -3.524 -1.788 -3.935) 5.576 12.906 ( 0.835 -0.841 1.933) 2.267 12.960 ( 1.780 1.456 -3.228) 3.964 13.356 ( -7.239 -2.716 -0.195) 7.734 13.360 ( -5.728 -4.564 -0.636) 7.351 14.915 ( -2.260 -0.893 2.910) 3.791 14.957 ( -2.781 -2.499 -0.522) 3.775 15.068 ( 1.256 1.616 0.799) 2.197 15.137 ( 1.455 0.369 -5.276) 5.485 15.862 ( 3.083 1.672 4.640) 5.816 15.904 ( 2.880 2.042 0.425) 3.556 16.031 ( 1.478 1.077 1.036) 2.102 16.051 ( 2.232 0.702 -0.682) 2.438 16.239 ( 0.784 0.557 4.996) 5.088 16.347 ( -1.327 -0.922 -5.396) 5.633 16.544 ( 2.525 1.643 2.617) 3.990 16.604 ( 1.576 0.896 -3.214) 3.690 27.695 ( 1.373 0.599 3.756) 4.044 27.774 ( 0.242 0.236 -3.958) 3.973 27.943 ( 8.394 4.582 5.229) 10.900 28.072 ( 6.021 3.954 -7.402) 10.329 28.509 ( -0.813 -0.238 0.637) 1.060 28.533 ( -0.152 0.526 -1.893) 1.970 28.583 ( 1.902 1.131 1.017) 2.436 28.622 ( 3.636 0.940 -2.917) 4.755 28.770 ( 1.250 0.878 3.214) 3.559 28.836 ( 1.721 1.140 -3.284) 3.879 28.915 ( -0.782 -0.154 1.527) 1.723 28.939 ( 0.241 -0.396 -0.904) 1.016 28.994 ( 1.307 0.785 1.482) 2.126 29.019 ( 1.733 0.975 -1.078) 2.262 29.316 ( -0.252 -0.081 1.164) 1.193 29.331 ( 0.062 0.025 -0.410) 0.415 30.278 ( -5.865 -3.361 3.675) 7.694 30.336 ( -7.027 -3.996 -1.985) 8.324 31.401 ( 0.457 -0.243 1.822) 1.894 31.452 ( 0.512 0.636 -3.068) 3.174 31.540 ( 5.337 3.140 3.745) 7.236 31.654 ( 6.529 3.849 -7.094) 10.381 32.440 ( 0.011 0.000 13.986) 13.986 32.846 ( -5.147 -2.984 -24.965) 25.664 33.106 ( -0.946 -0.666 4.908) 5.042 33.143 ( -0.148 0.444 3.429) 3.461 33.174 ( 0.451 -0.419 -0.711) 0.940 33.214 ( 0.649 0.643 -3.281) 3.406 36.338 ( -8.016 -4.633 9.179) 13.037 36.399 ( -12.059 -6.954 3.577) 14.373 72.957 ( -0.048 -0.027 0.847) 0.849 72.975 ( -0.033 -0.019 -0.994) 0.995 73.231 ( 0.073 0.047 0.074) 0.114 73.234 ( 0.060 0.023 -0.138) 0.152 73.243 ( 0.276 0.172 0.131) 0.351 73.248 ( 0.431 0.244 -0.476) 0.687 ======================= Grid point 168 (31/36) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 4.148 1.389 12.919) 13.639 2.135 ( 0.040 1.820 -3.259) 3.732 2.419 ( 10.396 5.260 4.070) 12.341 2.569 ( 1.716 -0.979 -8.816) 9.035 2.980 ( -1.363 2.718 3.203) 4.416 3.055 ( -3.168 0.914 -3.247) 4.627 3.130 ( -5.683 -4.432 -1.874) 7.447 3.144 ( -4.138 -4.198 -2.594) 6.440 3.277 ( -0.664 -2.078 13.966) 14.135 3.355 ( -1.268 -0.030 5.119) 5.273 3.705 ( 4.119 -3.290 1.818) 5.576 3.718 ( -1.920 3.975 1.766) 4.755 4.078 ( 1.182 0.397 12.507) 12.569 4.103 ( 0.076 0.490 11.367) 11.377 4.311 ( 0.488 0.387 7.080) 7.107 4.411 ( 0.471 0.062 -1.699) 1.765 5.014 ( 1.583 0.688 -16.516) 16.606 5.101 ( 0.633 0.420 -22.801) 22.813 5.625 ( 0.683 -1.357 1.045) 1.844 5.646 ( -2.954 1.267 -0.187) 3.219 5.835 ( 2.795 1.445 6.285) 7.028 5.913 ( -0.279 -1.108 -2.347) 2.610 5.961 ( -2.421 -0.988 -0.900) 2.766 6.045 ( 0.762 0.256 -6.814) 6.861 7.130 ( 1.122 0.522 11.779) 11.843 7.334 ( 1.222 0.598 -8.559) 8.666 7.498 ( 4.705 2.143 4.883) 7.112 7.558 ( 3.032 1.787 0.881) 3.628 7.634 ( -3.842 -1.798 7.964) 9.023 7.791 ( -8.514 -4.027 -2.580) 9.766 7.863 ( 5.541 3.095 -0.967) 6.420 7.890 ( 3.457 1.001 -1.444) 3.878 8.122 ( -4.300 -1.614 4.000) 6.090 8.193 ( -2.773 -1.439 -2.551) 4.034 8.361 ( 0.802 0.093 5.329) 5.390 8.453 ( 0.785 0.337 -3.312) 3.420 10.454 ( -0.214 0.759 0.830) 1.144 10.488 ( -2.184 -1.857 -1.241) 3.123 10.599 ( 0.349 -0.473 -0.963) 1.129 10.657 ( -0.409 -0.250 -1.022) 1.129 10.683 ( 0.033 0.392 -5.395) 5.409 10.708 ( -1.378 -0.951 -5.111) 5.378 11.222 ( 0.624 1.544 5.388) 5.639 11.314 ( 2.419 -0.011 -3.373) 4.151 11.489 ( -1.273 0.526 7.669) 7.792 11.602 ( 1.870 -0.539 -3.009) 3.584 11.711 ( 0.416 0.466 5.775) 5.809 11.825 ( -2.700 -1.122 -5.162) 5.933 12.603 ( -2.104 -0.851 2.199) 3.161 12.688 ( -1.459 -0.745 -6.020) 6.239 12.908 ( 0.281 -0.508 3.612) 3.658 12.997 ( 0.958 0.615 -5.163) 5.287 13.236 ( -3.128 -1.258 -0.026) 3.372 13.253 ( -2.285 -1.622 -1.640) 3.246 14.880 ( -0.776 -0.202 2.032) 2.184 14.900 ( -1.195 -1.071 0.248) 1.624 15.100 ( 0.648 0.673 1.043) 1.400 15.159 ( 0.596 0.127 -4.735) 4.774 15.923 ( 1.514 0.855 5.237) 5.518 15.981 ( 2.026 1.694 -0.071) 2.642 16.068 ( 1.588 0.681 2.789) 3.281 16.114 ( 2.800 0.941 -1.142) 3.167 16.221 ( -1.086 0.021 1.613) 1.944 16.270 ( -3.794 -2.527 -2.900) 5.403 16.606 ( 1.940 1.280 1.194) 2.613 16.630 ( 0.166 0.053 -1.075) 1.089 27.719 ( 0.637 0.247 3.084) 3.159 27.779 ( 0.132 0.063 -2.854) 2.857 28.100 ( 4.244 2.089 2.767) 5.480 28.159 ( 0.893 1.102 -2.915) 3.242 28.497 ( -0.347 -0.012 1.407) 1.449 28.535 ( -0.077 0.319 -2.625) 2.645 28.624 ( 1.190 0.594 1.934) 2.348 28.687 ( 1.944 0.493 -4.259) 4.707 28.815 ( 2.332 1.599 3.873) 4.795 28.878 ( 0.165 -0.117 -0.592) 0.625 28.887 ( -0.701 -0.089 0.206) 0.736 28.934 ( -0.340 -0.494 -2.429) 2.502 29.013 ( 0.563 0.363 0.590) 0.893 29.033 ( -0.422 -0.382 -1.226) 1.352 29.321 ( 0.336 0.252 1.705) 1.756 29.341 ( 0.494 0.294 -0.394) 0.697 30.166 ( -2.757 -1.587 2.153) 3.841 30.198 ( -3.602 -1.993 -1.015) 4.239 31.405 ( 0.207 -0.125 2.040) 2.054 31.462 ( 0.162 0.178 -3.536) 3.544 31.659 ( 3.531 2.138 4.853) 6.371 31.760 ( 1.799 1.078 -3.119) 3.758 32.466 ( 1.741 1.012 2.023) 2.854 32.728 ( -3.743 -2.190 -21.639) 22.070 33.086 ( -0.503 -0.321 6.031) 6.061 33.143 ( -0.140 0.159 2.557) 2.565 33.176 ( 0.206 -0.247 0.123) 0.344 33.225 ( 0.133 0.234 -2.720) 2.733 36.180 ( -4.177 -2.420 8.276) 9.581 36.206 ( -3.687 -2.116 5.478) 6.934 72.956 ( -0.016 -0.009 0.854) 0.854 72.975 ( -0.007 -0.004 -1.024) 1.024 73.233 ( 0.037 0.026 0.047) 0.066 73.235 ( 0.026 0.007 -0.106) 0.110 73.247 ( 0.107 0.067 0.224) 0.257 73.255 ( 0.141 0.079 -0.563) 0.585 ======================= Grid point 173 (32/36) ======================= q-point: ( 0.14 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 3.864 7.682 19.507) 21.318 1.970 ( 8.795 13.585 17.342) 23.720 2.127 ( 2.663 4.530 -15.696) 16.552 2.315 ( 5.460 10.970 -16.700) 20.713 3.173 ( -0.484 -7.969 4.100) 8.975 3.194 ( -4.794 -5.428 4.243) 8.393 3.270 ( -3.337 -4.069 -1.252) 5.409 3.302 ( -4.623 -6.436 0.273) 7.929 3.405 ( -3.179 -4.254 8.020) 9.619 3.430 ( -1.685 -5.532 7.371) 9.369 3.637 ( -2.509 0.626 5.393) 5.980 3.747 ( 2.320 0.033 -5.889) 6.330 4.014 ( 0.472 4.955 19.527) 20.152 4.039 ( 3.603 2.719 15.901) 16.529 4.274 ( 0.981 1.621 8.025) 8.246 4.372 ( 1.312 2.497 -9.774) 10.173 4.978 ( -0.330 -0.448 -19.619) 19.627 5.051 ( 1.069 1.841 -25.993) 26.080 5.670 ( -1.315 -1.288 5.381) 5.687 5.722 ( 1.501 -1.661 3.195) 3.901 5.787 ( -1.298 0.190 -4.007) 4.217 5.856 ( 0.421 1.143 -8.139) 8.230 6.025 ( -1.272 -1.966 1.916) 3.025 6.068 ( -1.224 -2.236 -2.464) 3.545 7.098 ( 0.255 0.394 10.719) 10.730 7.285 ( 1.681 1.855 -8.019) 8.401 7.319 ( 3.397 7.927 3.925) 9.476 7.400 ( 3.507 5.768 -4.025) 7.860 7.557 ( 4.685 7.712 4.968) 10.301 7.635 ( 4.598 7.898 -3.425) 9.760 8.047 ( -7.757 -12.516 8.322) 16.914 8.141 ( -6.758 -12.549 -0.321) 14.256 8.259 ( -0.319 -3.201 3.138) 4.494 8.300 ( -0.852 -1.610 -0.303) 1.846 8.317 ( -0.811 1.039 4.915) 5.088 8.404 ( 0.139 0.346 -3.260) 3.282 10.488 ( -0.518 -1.999 5.616) 5.983 10.566 ( -0.392 0.349 4.425) 4.456 10.619 ( -1.789 -2.997 -7.075) 7.889 10.671 ( -1.369 -0.889 -4.815) 5.084 10.697 ( -0.324 -1.848 -0.521) 1.948 10.766 ( -1.337 -2.241 -5.974) 6.519 11.171 ( 3.619 1.490 4.099) 5.667 11.239 ( -1.366 5.519 -1.922) 6.001 11.369 ( 6.641 5.768 3.642) 9.520 11.462 ( 3.729 8.975 -4.646) 10.772 11.814 ( -4.508 -7.795 10.071) 13.509 11.991 ( -4.130 -7.201 -7.795) 11.387 12.717 ( -2.897 -5.731 1.927) 6.705 12.778 ( -2.107 -4.220 -4.011) 6.192 12.900 ( -0.122 1.800 2.180) 2.830 12.954 ( 1.570 2.077 -3.093) 4.043 13.388 ( -4.339 -7.901 1.070) 9.077 13.413 ( -3.787 -6.409 -1.489) 7.592 14.921 ( -1.378 -2.843 3.406) 4.646 14.994 ( -2.950 -2.767 -3.657) 5.452 15.041 ( 1.937 0.953 3.657) 4.247 15.136 ( 0.849 2.066 -5.731) 6.151 15.844 ( 1.518 2.788 4.566) 5.561 15.887 ( 1.399 1.988 0.287) 2.448 16.025 ( 1.516 1.500 0.915) 2.320 16.035 ( 0.117 1.685 -0.158) 1.696 16.231 ( 1.575 2.659 5.274) 6.113 16.354 ( 0.479 1.011 -6.665) 6.758 16.525 ( 1.074 1.614 3.271) 3.803 16.594 ( 0.654 1.150 -3.578) 3.814 27.692 ( 0.909 1.898 4.048) 4.562 27.782 ( 0.824 1.006 -4.825) 4.997 27.878 ( 4.260 7.990 5.956) 10.838 28.022 ( 4.303 6.798 -8.356) 11.600 28.512 ( -0.344 -0.801 0.055) 0.873 28.530 ( 0.173 -0.627 -1.774) 1.890 28.581 ( 1.951 2.019 0.213) 2.816 28.595 ( 0.337 3.426 -1.159) 3.632 28.763 ( 0.714 1.062 2.820) 3.097 28.823 ( 0.913 1.414 -3.078) 3.508 28.917 ( -0.090 -0.624 1.489) 1.617 28.941 ( -0.243 0.427 -0.819) 0.955 28.985 ( 1.052 1.631 1.427) 2.409 29.006 ( 1.216 2.154 -0.782) 2.594 29.318 ( -0.279 -0.555 1.016) 1.191 29.332 ( -0.042 -0.058 -0.497) 0.502 30.315 ( -3.452 -6.011 4.100) 8.053 30.380 ( -4.056 -7.093 -2.260) 8.478 31.407 ( 0.101 1.173 1.588) 1.977 31.456 ( 1.260 1.051 -3.075) 3.485 31.498 ( 2.500 4.635 3.534) 6.342 31.606 ( 3.949 6.706 -7.075) 10.517 32.441 ( -0.276 -0.469 16.507) 16.516 32.878 ( -2.883 -4.982 -25.724) 26.360 33.108 ( -0.747 -1.120 4.867) 5.050 33.148 ( 0.744 0.215 3.355) 3.443 33.171 ( -0.516 0.467 -1.152) 1.346 33.207 ( 0.646 0.660 -3.166) 3.298 36.390 ( -4.823 -8.350 10.234) 14.061 36.480 ( -7.714 -13.368 1.755) 15.533 72.957 ( -0.030 -0.052 0.846) 0.848 72.976 ( -0.024 -0.041 -0.985) 0.987 73.231 ( 0.050 0.080 0.096) 0.134 73.234 ( 0.036 0.083 -0.155) 0.180 73.241 ( 0.188 0.301 0.064) 0.360 73.245 ( 0.261 0.463 -0.401) 0.666 ======================= Grid point 174 (33/36) ======================= q-point: ( 0.29 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 3.549 6.231 17.781) 19.173 2.221 ( -0.738 9.427 -4.878) 10.640 2.282 ( 11.633 7.368 3.906) 14.313 2.513 ( 4.990 5.930 -12.372) 14.599 3.046 ( -4.466 -4.741 7.296) 9.780 3.060 ( -1.190 -10.132 -0.160) 10.202 3.109 ( -4.211 -7.887 -4.429) 9.977 3.172 ( -3.810 -3.649 -4.196) 6.741 3.303 ( -4.167 -2.082 10.819) 11.780 3.362 ( -1.050 -3.616 5.395) 6.579 3.658 ( 1.624 3.614 7.932) 8.867 3.799 ( 0.060 5.271 -5.204) 7.407 4.056 ( 1.184 1.035 18.235) 18.303 4.095 ( 0.992 -0.245 11.772) 11.817 4.307 ( 0.862 1.195 6.002) 6.180 4.405 ( 0.324 0.555 -4.252) 4.300 4.997 ( 1.503 1.744 -16.684) 16.842 5.095 ( 1.077 1.392 -23.448) 23.514 5.637 ( -1.789 0.759 5.404) 5.743 5.749 ( -4.358 3.379 -1.799) 5.801 5.766 ( 4.517 -1.248 3.011) 5.571 5.877 ( 1.874 -2.247 -4.671) 5.512 5.983 ( -1.558 -1.430 -1.525) 2.607 6.019 ( -0.365 -2.823 -3.488) 4.502 7.114 ( 0.872 0.591 12.444) 12.489 7.327 ( 1.056 2.063 -9.108) 9.398 7.457 ( 3.544 4.804 4.316) 7.366 7.515 ( 3.394 2.543 -1.224) 4.414 7.650 ( -0.803 -2.284 9.107) 9.423 7.799 ( 2.995 1.854 -5.931) 6.898 7.863 ( -2.555 -1.460 3.775) 4.786 7.919 ( -2.629 0.132 -0.970) 2.806 8.190 ( -4.109 -2.406 3.473) 5.894 8.251 ( -3.515 -0.396 -2.416) 4.283 8.326 ( 1.479 -0.678 5.518) 5.753 8.418 ( 1.628 -1.341 -3.329) 3.941 10.467 ( -0.287 -0.484 2.097) 2.171 10.530 ( -3.854 -0.666 -0.582) 3.954 10.574 ( 0.816 -1.584 -1.128) 2.109 10.653 ( 0.192 -0.596 -3.456) 3.513 10.676 ( -0.134 -1.359 -3.441) 3.702 10.716 ( -1.456 -2.124 -5.234) 5.834 11.260 ( 3.058 1.698 3.213) 4.750 11.272 ( -0.572 4.615 1.893) 5.021 11.512 ( 3.883 1.944 0.924) 4.440 11.544 ( -0.471 -0.153 -1.180) 1.280 11.704 ( -0.723 -1.902 8.120) 8.371 11.859 ( -3.350 -3.863 -6.852) 8.550 12.612 ( -2.123 -4.461 2.643) 5.603 12.701 ( -1.769 -2.589 -5.910) 6.691 12.919 ( -0.121 2.380 3.321) 4.087 13.002 ( 1.053 2.717 -4.914) 5.713 13.241 ( -3.043 -6.260 1.672) 7.159 13.288 ( -3.604 -3.975 -2.930) 6.113 14.876 ( -0.579 -1.883 2.469) 3.159 14.919 ( -2.164 -1.887 -1.755) 3.365 15.083 ( 1.451 0.574 3.309) 3.659 15.169 ( 0.270 2.063 -5.488) 5.869 15.914 ( 1.855 3.114 4.559) 5.824 15.957 ( 2.814 2.379 0.740) 3.758 16.055 ( 0.851 1.280 1.730) 2.314 16.085 ( 2.169 2.907 -0.940) 3.747 16.241 ( -0.936 -0.556 2.970) 3.163 16.313 ( -3.268 -2.376 -3.799) 5.546 16.578 ( 2.303 1.437 2.052) 3.403 16.621 ( 0.756 0.435 -2.060) 2.237 27.727 ( 0.310 2.199 3.859) 4.453 27.807 ( -0.466 2.943 -4.074) 5.048 28.032 ( 5.218 3.523 4.802) 7.918 28.132 ( 2.752 1.221 -4.995) 5.832 28.498 ( -0.331 -0.646 0.258) 0.770 28.526 ( 0.471 -1.244 -2.503) 2.835 28.635 ( 0.307 3.386 0.543) 3.443 28.653 ( 2.738 2.366 -1.152) 3.798 28.794 ( 1.382 1.091 3.345) 3.780 28.861 ( 1.506 0.978 -2.641) 3.194 28.899 ( -0.961 -1.208 1.430) 2.104 28.939 ( -0.469 0.154 -2.097) 2.154 29.007 ( 0.421 0.364 1.278) 1.394 29.033 ( 0.085 0.132 -1.520) 1.528 29.316 ( 0.344 0.134 1.821) 1.858 29.339 ( 0.395 0.734 -0.610) 1.033 30.191 ( -3.314 -4.476 2.657) 6.170 30.231 ( -4.131 -5.488 -1.335) 6.998 31.421 ( -0.406 1.890 1.921) 2.725 31.479 ( -0.231 1.787 -3.953) 4.344 31.614 ( 4.450 3.902 5.504) 8.082 31.734 ( 3.110 3.170 -4.967) 6.663 32.452 ( 1.281 1.534 5.744) 6.082 32.760 ( -3.899 -5.057 -22.714) 23.595 33.084 ( -0.484 -1.214 6.280) 6.414 33.161 ( -0.867 1.059 1.605) 2.109 33.166 ( 0.652 -0.193 0.136) 0.693 33.219 ( 0.423 -0.307 -2.509) 2.562 36.225 ( -4.798 -5.505 7.516) 10.479 36.242 ( -5.198 -7.003 6.084) 10.634 72.956 ( -0.022 -0.021 0.851) 0.851 72.975 ( -0.010 -0.008 -1.016) 1.016 73.233 ( 0.047 0.095 0.085) 0.136 73.235 ( 0.011 0.093 -0.108) 0.143 73.246 ( 0.137 0.181 0.122) 0.257 73.253 ( 0.207 0.125 -0.501) 0.556 ======================= Grid point 175 (34/36) ======================= q-point: ( 0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( -0.698 2.915 16.633) 16.901 2.237 ( -6.770 7.432 -3.918) 10.790 2.508 ( 0.626 1.033 2.524) 2.798 2.569 ( 1.799 2.930 -6.706) 7.536 2.939 ( -1.286 -7.893 -2.137) 8.278 2.962 ( 1.547 -9.079 -4.192) 10.119 3.035 ( 3.515 0.229 2.420) 4.274 3.123 ( 1.378 0.505 -6.300) 6.469 3.255 ( 0.867 -0.306 12.886) 12.918 3.333 ( 1.487 -2.454 5.288) 6.016 3.709 ( -1.341 3.335 8.701) 9.414 3.835 ( -3.529 6.091 -2.604) 7.506 4.068 ( 0.184 -1.206 12.624) 12.683 4.099 ( 0.845 -0.879 12.668) 12.726 4.319 ( -0.624 0.596 4.209) 4.296 4.409 ( 0.578 -0.518 -1.750) 1.915 5.035 ( -0.389 1.287 -16.002) 16.058 5.106 ( -0.094 -0.053 -21.084) 21.084 5.626 ( -0.703 1.838 4.070) 4.521 5.703 ( -4.265 3.089 -2.393) 5.784 5.824 ( 1.772 -2.509 7.599) 8.196 5.897 ( 2.927 0.793 -2.123) 3.702 5.931 ( -0.948 -2.354 -2.219) 3.372 6.014 ( 2.118 -3.094 -7.244) 8.157 7.132 ( 0.315 -0.214 13.434) 13.439 7.352 ( -0.552 1.048 -8.208) 8.293 7.521 ( 1.506 -1.775 5.692) 6.149 7.570 ( 2.553 -2.103 0.256) 3.318 7.599 ( -2.484 1.394 4.787) 5.570 7.703 ( 0.590 -1.807 -2.925) 3.489 7.944 ( -1.600 4.314 0.717) 4.657 7.978 ( -2.402 4.244 -2.048) 5.289 8.099 ( -0.977 0.103 5.050) 5.144 8.192 ( -1.396 1.233 -4.015) 4.426 8.345 ( 1.410 -1.383 4.986) 5.363 8.428 ( 1.700 -2.715 -2.807) 4.259 10.459 ( -1.203 -0.341 -0.219) 1.269 10.486 ( 0.215 1.530 -1.764) 2.345 10.584 ( 1.409 -1.089 0.433) 1.833 10.651 ( 0.014 -0.314 -1.289) 1.327 10.671 ( 0.255 -1.236 -5.978) 6.110 10.684 ( 0.883 -0.949 -4.481) 4.665 11.259 ( -2.833 1.803 5.681) 6.600 11.338 ( 1.296 1.771 -1.159) 2.482 11.487 ( -2.067 -0.044 6.277) 6.609 11.594 ( 2.709 -0.210 -3.779) 4.655 11.692 ( 0.882 -2.399 5.468) 6.036 11.802 ( -0.016 -1.013 -5.284) 5.381 12.565 ( 0.890 -2.098 3.240) 3.961 12.671 ( 0.319 -0.697 -6.879) 6.922 12.941 ( -1.095 3.178 3.605) 4.929 13.033 ( -1.585 2.539 -5.591) 6.342 13.171 ( 1.844 -3.734 1.990) 4.615 13.227 ( 0.997 -1.735 -3.605) 4.123 14.862 ( 0.350 -0.793 1.773) 1.974 14.889 ( 0.557 -0.572 -0.810) 1.137 15.098 ( -0.067 -0.200 3.351) 3.358 15.184 ( -0.743 1.492 -5.450) 5.699 15.950 ( -0.825 1.558 4.772) 5.087 15.994 ( -0.523 -0.296 0.704) 0.926 16.083 ( 0.030 0.498 3.959) 3.991 16.145 ( 0.202 1.903 -1.394) 2.367 16.224 ( -2.574 -1.712 -0.659) 3.161 16.239 ( 1.915 1.309 -2.114) 3.138 16.615 ( -0.018 -0.739 0.613) 0.960 16.622 ( 0.422 -0.186 -0.092) 0.471 27.743 ( -0.869 1.733 3.887) 4.344 27.820 ( -1.976 3.471 -3.661) 5.418 28.115 ( 1.282 -0.534 1.649) 2.156 28.145 ( -0.026 -2.096 -1.204) 2.417 28.489 ( 0.073 -0.388 0.612) 0.728 28.520 ( 0.479 -1.415 -2.552) 2.957 28.659 ( -1.280 2.199 1.747) 3.087 28.705 ( 0.149 0.953 -2.784) 2.946 28.823 ( 0.344 -1.523 4.931) 5.172 28.863 ( 0.383 0.560 1.313) 1.478 28.891 ( -0.291 -0.532 -1.173) 1.320 28.932 ( 0.178 0.266 -4.773) 4.784 29.016 ( -0.065 -0.272 -0.073) 0.289 29.025 ( 0.346 0.008 -0.370) 0.506 29.322 ( -0.030 -0.039 2.155) 2.155 29.350 ( -0.264 0.429 -0.717) 0.876 30.134 ( 0.722 -1.218 1.608) 2.142 30.156 ( 0.876 -1.725 -0.607) 2.028 31.430 ( -0.881 1.973 1.732) 2.769 31.486 ( -1.106 1.777 -3.782) 4.323 31.690 ( -0.609 0.830 5.254) 5.354 31.768 ( 0.097 -0.214 -0.371) 0.439 32.493 ( -0.867 1.460 -3.497) 3.888 32.677 ( 1.460 -2.444 -19.558) 19.765 33.072 ( 0.448 -0.749 6.863) 6.918 33.153 ( -0.722 0.655 0.473) 1.083 33.178 ( 0.317 0.435 0.765) 0.935 33.218 ( 0.254 -0.858 -1.727) 1.945 36.142 ( 0.628 -1.070 8.086) 8.180 36.164 ( 0.996 -1.750 5.638) 5.987 72.956 ( -0.001 0.001 0.855) 0.855 72.975 ( -0.002 0.004 -1.031) 1.031 73.234 ( -0.044 0.067 0.071) 0.107 73.236 ( -0.031 0.070 -0.081) 0.112 73.249 ( -0.039 0.055 0.131) 0.147 73.255 ( 0.056 -0.092 -0.502) 0.514 ======================= Grid point 177 (35/36) ======================= q-point: (-0.43 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( -7.233 -0.831 16.319) 17.870 2.165 ( -7.789 4.222 -1.639) 9.010 2.317 ( -12.447 -4.364 3.781) 13.721 2.552 ( -9.260 -3.173 -14.857) 17.791 2.963 ( 9.454 2.626 3.387) 10.380 3.033 ( 9.071 0.358 -2.544) 9.428 3.143 ( 7.948 -1.541 3.710) 8.905 3.203 ( 5.460 0.147 -3.009) 6.236 3.315 ( 4.401 1.052 7.700) 8.932 3.357 ( 2.457 -0.138 6.218) 6.687 3.676 ( -2.604 -0.829 8.259) 8.699 3.791 ( -5.818 3.221 -3.516) 7.522 4.061 ( 0.059 -0.788 15.652) 15.672 4.088 ( -1.688 -0.544 11.515) 11.651 4.304 ( -1.264 -0.063 6.268) 6.394 4.410 ( -0.685 -0.206 -4.028) 4.091 5.001 ( -2.405 -0.635 -16.251) 16.440 5.094 ( -1.694 -0.186 -23.260) 23.323 5.653 ( 0.551 1.415 3.339) 3.668 5.678 ( -0.663 3.063 0.375) 3.156 5.803 ( -1.039 -0.881 3.287) 3.558 5.888 ( 0.202 -3.136 -5.421) 6.266 5.985 ( 2.837 0.869 -0.999) 3.131 6.019 ( 2.150 -1.368 -3.804) 4.579 7.116 ( -1.072 -0.564 12.558) 12.616 7.329 ( -2.367 0.003 -8.897) 9.206 7.466 ( -5.690 -1.142 3.411) 6.732 7.515 ( -4.213 -1.640 -1.984) 4.937 7.642 ( 2.378 -0.017 10.037) 10.314 7.792 ( -1.859 -1.056 -5.355) 5.766 7.867 ( 1.742 1.406 4.195) 4.755 7.925 ( 0.782 1.565 -1.705) 2.443 8.174 ( 3.759 3.130 4.035) 6.341 8.242 ( 2.619 2.556 -1.999) 4.170 8.341 ( -0.080 -1.516 4.148) 4.417 8.420 ( 0.358 -2.204 -2.906) 3.665 10.453 ( 0.694 0.696 2.660) 2.836 10.534 ( 2.193 2.306 -3.091) 4.436 10.591 ( 1.029 -1.862 -0.455) 2.176 10.657 ( 1.202 -0.876 -1.694) 2.254 10.666 ( 0.658 0.151 -3.409) 3.476 10.718 ( 2.524 0.086 -5.785) 6.312 11.215 ( -3.462 1.135 5.997) 7.017 11.328 ( -3.025 -0.179 -5.139) 5.966 11.463 ( -2.332 -0.542 7.946) 8.299 11.589 ( -1.870 -1.971 -4.029) 4.860 11.701 ( 2.353 -0.119 8.152) 8.486 11.853 ( 5.377 1.346 -6.827) 8.794 12.605 ( 4.759 -0.024 2.925) 5.587 12.699 ( 3.027 0.341 -6.106) 6.824 12.935 ( -1.714 0.611 2.525) 3.112 12.999 ( -2.986 0.526 -3.955) 4.984 13.236 ( 6.916 -0.168 1.899) 7.174 13.288 ( 5.337 1.038 -3.368) 6.395 14.874 ( 1.814 -0.283 2.620) 3.199 14.925 ( 3.007 0.635 -2.299) 3.837 15.077 ( -1.554 -0.685 3.929) 4.280 15.172 ( -1.766 0.600 -5.725) 6.021 15.916 ( -3.660 -0.022 4.204) 5.574 15.947 ( -3.201 -0.826 1.180) 3.509 16.058 ( -1.904 -0.300 2.119) 2.864 16.095 ( -3.769 -0.948 -1.440) 4.145 16.235 ( 1.444 0.932 3.430) 3.836 16.317 ( 3.537 1.433 -4.505) 5.905 16.575 ( -2.407 -1.144 2.427) 3.604 16.621 ( -0.784 -0.459 -2.135) 2.320 27.730 ( -2.013 0.717 3.823) 4.380 27.807 ( -2.387 1.851 -3.751) 4.816 28.037 ( -5.850 -3.024 3.873) 7.639 28.122 ( -2.233 -1.279 -4.248) 4.967 28.496 ( 0.676 0.201 0.219) 0.738 28.518 ( 0.632 -0.704 -2.019) 2.230 28.631 ( -3.143 0.756 1.524) 3.574 28.673 ( -3.050 -1.268 -2.563) 4.180 28.790 ( -1.544 -0.459 3.193) 3.576 28.858 ( -1.735 -0.706 -3.062) 3.590 28.898 ( 1.449 0.299 1.963) 2.458 28.944 ( 0.233 0.186 -2.695) 2.711 29.007 ( -0.480 -0.181 1.621) 1.700 29.035 ( -0.267 -0.102 -1.361) 1.391 29.315 ( -0.301 -0.173 1.879) 1.911 29.339 ( -0.817 0.032 -0.656) 1.048 30.190 ( 5.509 0.642 2.597) 6.124 30.230 ( 6.847 0.912 -1.274) 7.024 31.427 ( -1.259 1.070 1.421) 2.179 31.477 ( -1.586 1.165 -3.327) 3.866 31.612 ( -5.586 -1.810 5.412) 7.986 31.733 ( -4.332 -1.068 -5.039) 6.730 32.452 ( -1.951 -0.340 5.792) 6.122 32.761 ( 6.309 0.824 -22.695) 23.570 33.084 ( 1.335 -0.221 6.253) 6.398 33.150 ( -0.482 0.700 2.056) 2.225 33.181 ( -0.216 -0.163 -0.760) 0.807 33.214 ( 0.070 -0.404 -2.066) 2.106 36.225 ( 7.141 1.396 7.480) 10.435 36.241 ( 8.690 1.010 6.123) 10.678 72.956 ( 0.029 0.008 0.851) 0.851 72.975 ( 0.012 0.005 -1.016) 1.016 73.233 ( -0.105 0.010 0.091) 0.139 73.235 ( -0.085 0.030 -0.126) 0.154 73.246 ( -0.227 -0.023 0.139) 0.267 73.253 ( -0.211 -0.118 -0.506) 0.561 ======================= Grid point 182 (36/36) ======================= q-point: ( 0.29 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 1.97e-04 1.97e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 1.792 3.779 21.890) 22.286 2.402 ( 10.675 5.998 -6.388) 13.811 2.445 ( -1.899 8.736 5.234) 10.360 2.603 ( -2.635 -0.322 -12.347) 12.629 2.843 ( -0.469 -6.439 -1.944) 6.743 2.878 ( -3.008 -7.329 -4.427) 9.075 3.026 ( -2.121 -1.836 2.012) 3.452 3.121 ( -1.377 -1.524 -6.689) 6.997 3.261 ( -0.860 -1.561 10.261) 10.415 3.286 ( -1.836 -2.655 8.504) 9.096 3.760 ( 2.134 4.112 9.722) 10.770 3.912 ( 2.366 4.198 -4.993) 6.939 4.056 ( 0.790 -0.678 16.625) 16.658 4.074 ( -1.811 -1.266 13.386) 13.567 4.336 ( 1.243 1.661 1.105) 2.350 4.393 ( -1.162 -1.607 -2.734) 3.377 5.051 ( 1.415 2.848 -15.775) 16.092 5.103 ( -0.341 -0.794 -19.590) 19.609 5.674 ( 0.388 2.117 5.864) 6.247 5.729 ( 1.829 -1.421 3.700) 4.365 5.818 ( 1.050 1.652 3.201) 3.752 5.858 ( -1.537 2.053 -5.739) 6.286 5.933 ( -0.875 -5.054 -4.026) 6.520 5.955 ( -1.785 -1.262 -5.043) 5.497 7.128 ( 0.201 0.511 14.796) 14.807 7.369 ( 1.051 1.755 -9.556) 9.773 7.485 ( -1.008 -0.807 5.715) 5.859 7.522 ( -1.161 -2.644 0.925) 3.032 7.637 ( 1.322 2.161 2.425) 3.507 7.697 ( -1.720 -3.234 -2.347) 4.350 7.988 ( 2.912 6.691 1.615) 7.474 8.016 ( 3.194 4.282 -0.629) 5.379 8.127 ( -1.846 -3.335 4.406) 5.827 8.226 ( 0.147 -1.312 -4.938) 5.111 8.324 ( -0.560 0.416 3.285) 3.358 8.373 ( -1.396 -2.507 -1.112) 3.077 10.464 ( 0.967 0.602 -0.308) 1.180 10.504 ( -1.568 -1.828 -4.130) 4.781 10.560 ( -0.268 0.075 3.463) 3.474 10.648 ( 0.327 0.122 -3.243) 3.262 10.655 ( -0.259 -0.338 -4.324) 4.345 10.673 ( -1.070 -1.734 -4.627) 5.056 11.299 ( 3.013 1.897 5.742) 6.757 11.341 ( -1.725 1.051 3.059) 3.665 11.519 ( 3.741 0.491 -0.225) 3.780 11.558 ( -3.049 1.169 -1.364) 3.539 11.659 ( -1.229 -2.877 5.961) 6.732 11.794 ( -0.748 -1.785 -6.552) 6.832 12.542 ( -0.887 -1.749 4.174) 4.612 12.664 ( -0.441 -0.821 -7.463) 7.521 12.988 ( 1.621 3.706 3.209) 5.163 13.067 ( 1.602 2.135 -4.312) 5.072 13.124 ( -1.985 -3.393 2.180) 4.495 13.197 ( -2.430 -4.314 -4.748) 6.860 14.856 ( 0.008 -0.071 1.195) 1.197 14.878 ( -1.041 -1.636 -1.132) 2.245 15.098 ( 0.410 0.604 4.843) 4.898 15.201 ( 0.421 0.796 -5.859) 5.928 15.973 ( 0.880 2.008 3.763) 4.355 15.989 ( 0.973 0.710 2.380) 2.667 16.085 ( 0.496 1.121 3.961) 4.147 16.159 ( 1.360 3.664 -2.862) 4.844 16.218 ( 0.391 -1.293 0.540) 1.455 16.252 ( -2.406 -3.181 -2.822) 4.885 16.603 ( 0.677 0.956 1.229) 1.698 16.620 ( -0.309 -0.428 -0.429) 0.680 27.766 ( 0.604 1.156 5.087) 5.252 27.874 ( 1.419 2.480 -5.634) 6.317 28.088 ( 0.695 2.013 2.482) 3.270 28.124 ( -0.257 -1.474 -1.083) 1.847 28.489 ( -0.078 -0.160 -0.677) 0.700 28.500 ( -0.296 -0.814 -1.662) 1.875 28.694 ( 1.531 1.804 0.704) 2.469 28.705 ( 0.269 1.869 -0.276) 1.909 28.801 ( -0.096 -0.460 4.796) 4.819 28.872 ( -0.494 0.295 0.664) 0.879 28.881 ( 0.505 -0.362 -0.845) 1.049 28.935 ( -0.394 -0.455 -6.135) 6.164 29.013 ( 0.233 0.319 0.909) 0.991 29.026 ( -0.480 -0.640 -0.539) 0.965 29.322 ( 0.186 0.287 2.465) 2.489 29.355 ( 0.311 0.525 -0.956) 1.134 30.121 ( -0.977 -1.657 1.286) 2.313 30.137 ( -1.604 -2.891 -0.312) 3.321 31.454 ( 0.407 0.911 1.362) 1.688 31.511 ( 0.557 0.904 -4.230) 4.361 31.699 ( 2.264 3.800 5.941) 7.407 31.763 ( -0.333 -0.584 1.112) 1.299 32.513 ( 2.427 4.169 -6.696) 8.252 32.646 ( -3.219 -5.522 -17.966) 19.069 33.063 ( -0.356 -0.610 7.363) 7.397 33.164 ( 0.349 0.105 -2.402) 2.430 33.183 ( -0.095 0.832 1.678) 1.876 33.204 ( -0.200 -0.852 -0.177) 0.893 36.135 ( -1.439 -2.460 7.191) 7.735 36.141 ( -1.421 -2.497 6.456) 7.066 72.956 ( -0.003 -0.006 0.855) 0.855 72.975 ( 0.001 0.001 -1.035) 1.035 73.235 ( 0.055 0.089 0.088) 0.137 73.236 ( 0.003 0.015 -0.019) 0.024 73.250 ( 0.086 0.139 -0.064) 0.175 73.253 ( -0.036 -0.057 -0.379) 0.385 =================== 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 3/34986 10.0 279.151 279.151 232.491 -0.000 -0.000 -0.000 3/34986 20.0 75.251 75.251 136.688 -0.000 -0.000 -0.000 3/34986 30.0 32.596 32.596 80.656 -0.000 -0.000 -0.000 3/34986 40.0 19.248 19.248 53.017 -0.000 -0.000 -0.000 3/34986 50.0 13.186 13.186 37.956 -0.000 -0.000 -0.000 3/34986 60.0 9.840 9.840 28.955 -0.000 -0.000 -0.000 3/34986 70.0 7.769 7.769 23.157 -0.000 -0.000 -0.000 3/34986 80.0 6.383 6.383 19.185 -0.000 -0.000 -0.000 3/34986 90.0 5.401 5.401 16.325 -0.000 -0.000 -0.000 3/34986 100.0 4.674 4.674 14.182 -0.000 -0.000 -0.000 3/34986 110.0 4.117 4.117 12.525 -0.000 -0.000 -0.000 3/34986 120.0 3.677 3.677 11.210 -0.000 -0.000 -0.000 3/34986 130.0 3.323 3.323 10.142 -0.000 -0.000 -0.000 3/34986 140.0 3.032 3.032 9.261 -0.000 -0.000 -0.000 3/34986 150.0 2.788 2.788 8.521 -0.000 -0.000 -0.000 3/34986 160.0 2.581 2.581 7.894 -0.000 -0.000 -0.000 3/34986 170.0 2.404 2.404 7.355 -0.000 -0.000 -0.000 3/34986 180.0 2.251 2.251 6.888 -0.000 -0.000 -0.000 3/34986 190.0 2.117 2.117 6.480 -0.000 -0.000 -0.000 3/34986 200.0 1.998 1.998 6.120 -0.000 -0.000 -0.000 3/34986 210.0 1.893 1.893 5.802 -0.000 -0.000 -0.000 3/34986 220.0 1.799 1.799 5.519 -0.000 -0.000 -0.000 3/34986 230.0 1.715 1.715 5.265 -0.000 -0.000 -0.000 3/34986 240.0 1.639 1.639 5.037 -0.000 -0.000 -0.000 3/34986 250.0 1.570 1.570 4.831 -0.000 -0.000 -0.000 3/34986 260.0 1.507 1.507 4.644 -0.000 -0.000 -0.000 3/34986 270.0 1.449 1.449 4.473 -0.000 -0.000 -0.000 3/34986 280.0 1.396 1.396 4.317 -0.000 -0.000 -0.000 3/34986 290.0 1.347 1.347 4.174 -0.000 -0.000 -0.000 3/34986 300.0 1.302 1.302 4.042 -0.000 -0.000 -0.000 3/34986 310.0 1.260 1.260 3.920 -0.000 -0.000 -0.000 3/34986 320.0 1.220 1.220 3.807 -0.000 -0.000 -0.000 3/34986 330.0 1.184 1.184 3.702 -0.000 -0.000 -0.000 3/34986 340.0 1.150 1.150 3.604 -0.000 -0.000 -0.000 3/34986 350.0 1.118 1.118 3.512 -0.000 -0.000 -0.000 3/34986 360.0 1.087 1.087 3.425 -0.000 -0.000 -0.000 3/34986 370.0 1.059 1.059 3.344 -0.000 -0.000 -0.000 3/34986 380.0 1.032 1.032 3.268 -0.000 -0.000 -0.000 3/34986 390.0 1.007 1.007 3.196 -0.000 -0.000 -0.000 3/34986 400.0 0.983 0.983 3.127 -0.000 -0.000 -0.000 3/34986 410.0 0.960 0.960 3.062 -0.000 -0.000 -0.000 3/34986 420.0 0.938 0.938 3.000 -0.000 -0.000 -0.000 3/34986 430.0 0.918 0.918 2.941 -0.000 -0.000 -0.000 3/34986 440.0 0.898 0.898 2.885 -0.000 -0.000 -0.000 3/34986 450.0 0.879 0.879 2.831 -0.000 -0.000 -0.000 3/34986 460.0 0.861 0.861 2.780 -0.000 -0.000 -0.000 3/34986 470.0 0.844 0.844 2.731 -0.000 -0.000 -0.000 3/34986 480.0 0.827 0.827 2.683 -0.000 -0.000 -0.000 3/34986 490.0 0.811 0.811 2.637 -0.000 -0.000 -0.000 3/34986 500.0 0.796 0.796 2.594 -0.000 -0.000 -0.000 3/34986 510.0 0.782 0.782 2.551 -0.000 -0.000 -0.000 3/34986 520.0 0.768 0.768 2.510 -0.000 -0.000 -0.000 3/34986 530.0 0.754 0.754 2.471 -0.000 -0.000 -0.000 3/34986 540.0 0.741 0.741 2.433 -0.000 -0.000 -0.000 3/34986 550.0 0.728 0.728 2.396 -0.000 -0.000 -0.000 3/34986 560.0 0.716 0.716 2.360 -0.000 -0.000 -0.000 3/34986 570.0 0.704 0.704 2.326 -0.000 -0.000 -0.000 3/34986 580.0 0.693 0.693 2.292 -0.000 -0.000 -0.000 3/34986 590.0 0.682 0.682 2.260 -0.000 -0.000 -0.000 3/34986 600.0 0.672 0.672 2.228 -0.000 -0.000 -0.000 3/34986 610.0 0.661 0.661 2.197 -0.000 -0.000 -0.000 3/34986 620.0 0.651 0.651 2.167 -0.000 -0.000 -0.000 3/34986 630.0 0.642 0.642 2.138 -0.000 -0.000 -0.000 3/34986 640.0 0.632 0.632 2.110 -0.000 -0.000 -0.000 3/34986 650.0 0.623 0.623 2.083 -0.000 -0.000 -0.000 3/34986 660.0 0.614 0.614 2.056 -0.000 -0.000 -0.000 3/34986 670.0 0.606 0.606 2.030 -0.000 -0.000 -0.000 3/34986 680.0 0.597 0.597 2.004 -0.000 -0.000 -0.000 3/34986 690.0 0.589 0.589 1.980 -0.000 -0.000 -0.000 3/34986 700.0 0.581 0.581 1.955 -0.000 -0.000 -0.000 3/34986 710.0 0.574 0.574 1.932 -0.000 -0.000 -0.000 3/34986 720.0 0.566 0.566 1.909 -0.000 -0.000 -0.000 3/34986 730.0 0.559 0.559 1.886 -0.000 -0.000 -0.000 3/34986 740.0 0.552 0.552 1.864 -0.000 -0.000 -0.000 3/34986 750.0 0.545 0.545 1.843 -0.000 -0.000 -0.000 3/34986 760.0 0.538 0.538 1.822 -0.000 -0.000 -0.000 3/34986 770.0 0.531 0.531 1.801 -0.000 -0.000 -0.000 3/34986 780.0 0.525 0.525 1.781 -0.000 -0.000 -0.000 3/34986 790.0 0.519 0.519 1.761 -0.000 -0.000 -0.000 3/34986 800.0 0.513 0.513 1.742 -0.000 -0.000 -0.000 3/34986 810.0 0.507 0.507 1.723 -0.000 -0.000 -0.000 3/34986 820.0 0.501 0.501 1.705 -0.000 -0.000 -0.000 3/34986 830.0 0.495 0.495 1.687 -0.000 -0.000 -0.000 3/34986 840.0 0.490 0.490 1.669 -0.000 -0.000 -0.000 3/34986 850.0 0.484 0.484 1.652 -0.000 -0.000 -0.000 3/34986 860.0 0.479 0.479 1.635 -0.000 -0.000 -0.000 3/34986 870.0 0.474 0.474 1.618 -0.000 -0.000 -0.000 3/34986 880.0 0.468 0.468 1.602 -0.000 -0.000 -0.000 3/34986 890.0 0.463 0.463 1.586 -0.000 -0.000 -0.000 3/34986 900.0 0.459 0.459 1.570 -0.000 -0.000 -0.000 3/34986 910.0 0.454 0.454 1.555 -0.000 -0.000 -0.000 3/34986 920.0 0.449 0.449 1.540 -0.000 -0.000 -0.000 3/34986 930.0 0.445 0.445 1.525 -0.000 -0.000 -0.000 3/34986 940.0 0.440 0.440 1.510 -0.000 -0.000 -0.000 3/34986 950.0 0.436 0.436 1.496 -0.000 -0.000 -0.000 3/34986 960.0 0.431 0.431 1.482 -0.000 -0.000 -0.000 3/34986 970.0 0.427 0.427 1.468 -0.000 -0.000 -0.000 3/34986 980.0 0.423 0.423 1.455 -0.000 -0.000 -0.000 3/34986 990.0 0.419 0.419 1.441 -0.000 -0.000 -0.000 3/34986 1000.0 0.415 0.415 1.428 -0.000 -0.000 -0.000 3/34986 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:57:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|