----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:25:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.775851085020697 -2.445332695000000 0.000000000000000 b 4.775851085020697 2.445332695000000 0.000000000000000 c -4.140919933344790 0.000000000000000 8.292632539259207 Atomic positions (fractional): *1 Se 0.46589238694931 0.22598746079513 0.47357067028684 78.960 2 Se 0.77401253920487 0.53410761305069 0.02642932971316 78.960 3 Se 0.22598746079513 0.46589238694931 0.97357067028684 78.960 4 Se 0.53410761305069 0.77401253920487 0.52642932971316 78.960 *5 Ba 0.12073737435620 0.87926262564380 0.75000000000000 137.327 6 Ba 0.87926262564380 0.12073737435620 0.25000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.551702170041393 0.000000000000000 0.000000000000000 b 0.000000000000000 4.890665390000000 0.000000000000000 c -4.140919933344790 0.000000000000000 8.292632539259207 Atomic positions (fractional): *1 Se 0.84593992387222 0.38004753692291 0.47357067028684 78.960 > 1 2 Se 0.65406007612778 0.88004753692291 0.02642932971316 78.960 > 2 3 Se 0.34593992387222 0.11995246307709 0.97357067028684 78.960 > 3 4 Se 0.15406007612778 0.61995246307709 0.52642932971316 78.960 > 4 5 Se 0.34593992387222 0.88004753692291 0.47357067028684 78.960 > 1 6 Se 0.15406007612778 0.38004753692291 0.02642932971316 78.960 > 2 7 Se 0.84593992387222 0.61995246307709 0.97357067028684 78.960 > 3 8 Se 0.65406007612778 0.11995246307709 0.52642932971316 78.960 > 4 *9 Ba 0.00000000000000 0.87926262564380 0.75000000000000 137.327 > 5 10 Ba 0.00000000000000 0.12073737435620 0.25000000000000 137.327 > 6 11 Ba 0.50000000000000 0.37926262564380 0.75000000000000 137.327 > 5 12 Ba 0.50000000000000 0.62073737435620 0.25000000000000 137.327 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.103404340082786 0.000000000000000 0.000000000000000 b 0.000000000000000 14.671996170000000 0.000000000000000 c -8.281839866689580 0.000000000000000 16.585265078518415 Atomic positions (fractional): *1 Se 0.42296996193611 0.12668251230764 0.23678533514342 78.960 > 1 2 Se 0.92296996193611 0.12668251230764 0.23678533514342 78.960 > 1 3 Se 0.42296996193611 0.46001584564097 0.23678533514342 78.960 > 1 4 Se 0.92296996193611 0.46001584564097 0.23678533514342 78.960 > 1 5 Se 0.42296996193611 0.79334917897430 0.23678533514342 78.960 > 1 6 Se 0.92296996193611 0.79334917897430 0.23678533514342 78.960 > 1 7 Se 0.42296996193611 0.12668251230764 0.73678533514342 78.960 > 1 8 Se 0.92296996193611 0.12668251230764 0.73678533514342 78.960 > 1 9 Se 0.42296996193611 0.46001584564097 0.73678533514342 78.960 > 1 10 Se 0.92296996193611 0.46001584564097 0.73678533514342 78.960 > 1 11 Se 0.42296996193611 0.79334917897430 0.73678533514342 78.960 > 1 12 Se 0.92296996193611 0.79334917897430 0.73678533514342 78.960 > 1 13 Se 0.32703003806389 0.29334917897430 0.01321466485658 78.960 > 2 14 Se 0.82703003806389 0.29334917897430 0.01321466485658 78.960 > 2 15 Se 0.32703003806389 0.62668251230764 0.01321466485658 78.960 > 2 16 Se 0.82703003806389 0.62668251230764 0.01321466485658 78.960 > 2 17 Se 0.32703003806389 0.96001584564097 0.01321466485658 78.960 > 2 18 Se 0.82703003806389 0.96001584564097 0.01321466485658 78.960 > 2 19 Se 0.32703003806389 0.29334917897430 0.51321466485658 78.960 > 2 20 Se 0.82703003806389 0.29334917897430 0.51321466485658 78.960 > 2 21 Se 0.32703003806389 0.62668251230764 0.51321466485658 78.960 > 2 22 Se 0.82703003806389 0.62668251230764 0.51321466485658 78.960 > 2 23 Se 0.32703003806389 0.96001584564097 0.51321466485658 78.960 > 2 24 Se 0.82703003806389 0.96001584564097 0.51321466485658 78.960 > 2 25 Se 0.17296996193611 0.03998415435903 0.48678533514342 78.960 > 3 26 Se 0.67296996193611 0.03998415435903 0.48678533514342 78.960 > 3 27 Se 0.17296996193611 0.37331748769236 0.48678533514342 78.960 > 3 28 Se 0.67296996193611 0.37331748769236 0.48678533514342 78.960 > 3 29 Se 0.17296996193611 0.70665082102570 0.48678533514342 78.960 > 3 30 Se 0.67296996193611 0.70665082102570 0.48678533514342 78.960 > 3 31 Se 0.17296996193611 0.03998415435903 0.98678533514342 78.960 > 3 32 Se 0.67296996193611 0.03998415435903 0.98678533514342 78.960 > 3 33 Se 0.17296996193611 0.37331748769236 0.98678533514342 78.960 > 3 34 Se 0.67296996193611 0.37331748769236 0.98678533514342 78.960 > 3 35 Se 0.17296996193611 0.70665082102570 0.98678533514342 78.960 > 3 36 Se 0.67296996193611 0.70665082102570 0.98678533514342 78.960 > 3 37 Se 0.07703003806389 0.20665082102570 0.26321466485658 78.960 > 4 38 Se 0.57703003806389 0.20665082102570 0.26321466485658 78.960 > 4 39 Se 0.07703003806389 0.53998415435903 0.26321466485658 78.960 > 4 40 Se 0.57703003806389 0.53998415435903 0.26321466485658 78.960 > 4 41 Se 0.07703003806389 0.87331748769236 0.26321466485658 78.960 > 4 42 Se 0.57703003806389 0.87331748769236 0.26321466485658 78.960 > 4 43 Se 0.07703003806389 0.20665082102570 0.76321466485658 78.960 > 4 44 Se 0.57703003806389 0.20665082102570 0.76321466485658 78.960 > 4 45 Se 0.07703003806389 0.53998415435903 0.76321466485658 78.960 > 4 46 Se 0.57703003806389 0.53998415435903 0.76321466485658 78.960 > 4 47 Se 0.07703003806389 0.87331748769236 0.76321466485658 78.960 > 4 48 Se 0.57703003806389 0.87331748769236 0.76321466485658 78.960 > 4 49 Se 0.17296996193611 0.29334917897430 0.23678533514342 78.960 > 1 50 Se 0.67296996193611 0.29334917897430 0.23678533514342 78.960 > 1 51 Se 0.17296996193611 0.62668251230764 0.23678533514342 78.960 > 1 52 Se 0.67296996193611 0.62668251230764 0.23678533514342 78.960 > 1 53 Se 0.17296996193611 0.96001584564097 0.23678533514342 78.960 > 1 54 Se 0.67296996193611 0.96001584564097 0.23678533514342 78.960 > 1 55 Se 0.17296996193611 0.29334917897430 0.73678533514342 78.960 > 1 56 Se 0.67296996193611 0.29334917897430 0.73678533514342 78.960 > 1 57 Se 0.17296996193611 0.62668251230764 0.73678533514342 78.960 > 1 58 Se 0.67296996193611 0.62668251230764 0.73678533514342 78.960 > 1 59 Se 0.17296996193611 0.96001584564097 0.73678533514342 78.960 > 1 60 Se 0.67296996193611 0.96001584564097 0.73678533514342 78.960 > 1 61 Se 0.07703003806389 0.12668251230764 0.01321466485658 78.960 > 2 62 Se 0.57703003806389 0.12668251230764 0.01321466485658 78.960 > 2 63 Se 0.07703003806389 0.46001584564097 0.01321466485658 78.960 > 2 64 Se 0.57703003806389 0.46001584564097 0.01321466485658 78.960 > 2 65 Se 0.07703003806389 0.79334917897430 0.01321466485658 78.960 > 2 66 Se 0.57703003806389 0.79334917897430 0.01321466485658 78.960 > 2 67 Se 0.07703003806389 0.12668251230764 0.51321466485658 78.960 > 2 68 Se 0.57703003806389 0.12668251230764 0.51321466485658 78.960 > 2 69 Se 0.07703003806389 0.46001584564097 0.51321466485658 78.960 > 2 70 Se 0.57703003806389 0.46001584564097 0.51321466485658 78.960 > 2 71 Se 0.07703003806389 0.79334917897430 0.51321466485658 78.960 > 2 72 Se 0.57703003806389 0.79334917897430 0.51321466485658 78.960 > 2 73 Se 0.42296996193611 0.20665082102570 0.48678533514342 78.960 > 3 74 Se 0.92296996193611 0.20665082102570 0.48678533514342 78.960 > 3 75 Se 0.42296996193611 0.53998415435903 0.48678533514342 78.960 > 3 76 Se 0.92296996193611 0.53998415435903 0.48678533514342 78.960 > 3 77 Se 0.42296996193611 0.87331748769236 0.48678533514342 78.960 > 3 78 Se 0.92296996193611 0.87331748769236 0.48678533514342 78.960 > 3 79 Se 0.42296996193611 0.20665082102570 0.98678533514342 78.960 > 3 80 Se 0.92296996193611 0.20665082102570 0.98678533514342 78.960 > 3 81 Se 0.42296996193611 0.53998415435903 0.98678533514342 78.960 > 3 82 Se 0.92296996193611 0.53998415435903 0.98678533514342 78.960 > 3 83 Se 0.42296996193611 0.87331748769236 0.98678533514342 78.960 > 3 84 Se 0.92296996193611 0.87331748769236 0.98678533514342 78.960 > 3 85 Se 0.32703003806389 0.03998415435903 0.26321466485658 78.960 > 4 86 Se 0.82703003806389 0.03998415435903 0.26321466485658 78.960 > 4 87 Se 0.32703003806389 0.37331748769236 0.26321466485658 78.960 > 4 88 Se 0.82703003806389 0.37331748769236 0.26321466485658 78.960 > 4 89 Se 0.32703003806389 0.70665082102570 0.26321466485658 78.960 > 4 90 Se 0.82703003806389 0.70665082102570 0.26321466485658 78.960 > 4 91 Se 0.32703003806389 0.03998415435903 0.76321466485658 78.960 > 4 92 Se 0.82703003806389 0.03998415435903 0.76321466485658 78.960 > 4 93 Se 0.32703003806389 0.37331748769236 0.76321466485658 78.960 > 4 94 Se 0.82703003806389 0.37331748769236 0.76321466485658 78.960 > 4 95 Se 0.32703003806389 0.70665082102570 0.76321466485658 78.960 > 4 96 Se 0.82703003806389 0.70665082102570 0.76321466485658 78.960 > 4 *97 Ba 0.00000000000000 0.29308754188127 0.37500000000000 137.327 > 5 98 Ba 0.50000000000000 0.29308754188127 0.37500000000000 137.327 > 5 99 Ba 0.00000000000000 0.62642087521460 0.37500000000000 137.327 > 5 100 Ba 0.50000000000000 0.62642087521460 0.37500000000000 137.327 > 5 101 Ba 0.00000000000000 0.95975420854793 0.37500000000000 137.327 > 5 102 Ba 0.50000000000000 0.95975420854793 0.37500000000000 137.327 > 5 103 Ba 0.00000000000000 0.29308754188127 0.87500000000000 137.327 > 5 104 Ba 0.50000000000000 0.29308754188127 0.87500000000000 137.327 > 5 105 Ba 0.00000000000000 0.62642087521460 0.87500000000000 137.327 > 5 106 Ba 0.50000000000000 0.62642087521460 0.87500000000000 137.327 > 5 107 Ba 0.00000000000000 0.95975420854793 0.87500000000000 137.327 > 5 108 Ba 0.50000000000000 0.95975420854793 0.87500000000000 137.327 > 5 109 Ba 0.00000000000000 0.04024579145207 0.12500000000000 137.327 > 6 110 Ba 0.50000000000000 0.04024579145207 0.12500000000000 137.327 > 6 111 Ba 0.00000000000000 0.37357912478540 0.12500000000000 137.327 > 6 112 Ba 0.50000000000000 0.37357912478540 0.12500000000000 137.327 > 6 113 Ba 0.00000000000000 0.70691245811873 0.12500000000000 137.327 > 6 114 Ba 0.50000000000000 0.70691245811873 0.12500000000000 137.327 > 6 115 Ba 0.00000000000000 0.04024579145207 0.62500000000000 137.327 > 6 116 Ba 0.50000000000000 0.04024579145207 0.62500000000000 137.327 > 6 117 Ba 0.00000000000000 0.37357912478540 0.62500000000000 137.327 > 6 118 Ba 0.50000000000000 0.37357912478540 0.62500000000000 137.327 > 6 119 Ba 0.00000000000000 0.70691245811873 0.62500000000000 137.327 > 6 120 Ba 0.50000000000000 0.70691245811873 0.62500000000000 137.327 > 6 121 Ba 0.25000000000000 0.12642087521460 0.37500000000000 137.327 > 5 122 Ba 0.75000000000000 0.12642087521460 0.37500000000000 137.327 > 5 123 Ba 0.25000000000000 0.45975420854793 0.37500000000000 137.327 > 5 124 Ba 0.75000000000000 0.45975420854793 0.37500000000000 137.327 > 5 125 Ba 0.25000000000000 0.79308754188127 0.37500000000000 137.327 > 5 126 Ba 0.75000000000000 0.79308754188127 0.37500000000000 137.327 > 5 127 Ba 0.25000000000000 0.12642087521460 0.87500000000000 137.327 > 5 128 Ba 0.75000000000000 0.12642087521460 0.87500000000000 137.327 > 5 129 Ba 0.25000000000000 0.45975420854793 0.87500000000000 137.327 > 5 130 Ba 0.75000000000000 0.45975420854793 0.87500000000000 137.327 > 5 131 Ba 0.25000000000000 0.79308754188127 0.87500000000000 137.327 > 5 132 Ba 0.75000000000000 0.79308754188127 0.87500000000000 137.327 > 5 133 Ba 0.25000000000000 0.20691245811873 0.12500000000000 137.327 > 6 134 Ba 0.75000000000000 0.20691245811873 0.12500000000000 137.327 > 6 135 Ba 0.25000000000000 0.54024579145207 0.12500000000000 137.327 > 6 136 Ba 0.75000000000000 0.54024579145207 0.12500000000000 137.327 > 6 137 Ba 0.25000000000000 0.87357912478540 0.12500000000000 137.327 > 6 138 Ba 0.75000000000000 0.87357912478540 0.12500000000000 137.327 > 6 139 Ba 0.25000000000000 0.20691245811873 0.62500000000000 137.327 > 6 140 Ba 0.75000000000000 0.20691245811873 0.62500000000000 137.327 > 6 141 Ba 0.25000000000000 0.54024579145207 0.62500000000000 137.327 > 6 142 Ba 0.75000000000000 0.54024579145207 0.62500000000000 137.327 > 6 143 Ba 0.25000000000000 0.87357912478540 0.62500000000000 137.327 > 6 144 Ba 0.75000000000000 0.87357912478540 0.62500000000000 137.327 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.0149464 0.0000000 0.0367410 0.0000000 8.8411834 0.0000000 0.0367404 0.0000000 5.2054502 -------------------------- Born effective charges -------------------------- 1 Se -1.2475818 0.2062488 0.0278461 0.1072324 -1.2829726 0.0637603 -0.0884783 0.0058591 -1.4107678 2 Se -1.2475818 -0.2062488 0.0278461 -0.1072324 -1.2829726 -0.0637603 -0.0884783 -0.0058591 -1.4107678 3 Se -1.2475818 -0.2062488 0.0278461 -0.1072324 -1.2829726 -0.0637603 -0.0884783 -0.0058591 -1.4107678 4 Se -1.2475818 0.2062488 0.0278461 0.1072324 -1.2829726 0.0637603 -0.0884783 0.0058591 -1.4107678 5 Ba 2.4951635 0.0000000 -0.0556921 0.0000000 2.5659452 0.0000000 0.1769566 0.0000000 2.8215356 6 Ba 2.4951635 0.0000000 -0.0556921 0.0000000 2.5659452 0.0000000 0.1769566 0.0000000 2.8215356 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 5256/5256 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1056 Number of blocks in projector: 1056 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 222 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (1056, 1043), data: False |-- (138, 136), data: True |-- (138, 136), data: True |-- (138, 136), data: True |-- (210, 208), data: True |-- (210, 208), data: True |-- (222, 219), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.743 Solver_block: 200 / 240 - Time: 1.646 Solver_block: 240 / 240 - Time: 0.715 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.129 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5256/5256 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1056 Number of blocks in projector: 1056 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 222 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (1056, 1043), data: False |-- (138, 136), data: True |-- (138, 136), data: True |-- (138, 136), data: True |-- (210, 208), data: True |-- (210, 208), data: True |-- (222, 219), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:25:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:25:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.775851085020697 -2.445332695000000 0.000000000000000 b 4.775851085020697 2.445332695000000 0.000000000000000 c -4.140919933344790 0.000000000000000 8.292632539259207 Atomic positions (fractional): 1 Se 0.46589238694931 0.22598746079513 0.47357067028684 78.960 2 Se 0.77401253920487 0.53410761305069 0.02642932971316 78.960 3 Se 0.22598746079513 0.46589238694931 0.97357067028684 78.960 4 Se 0.53410761305069 0.77401253920487 0.52642932971316 78.960 5 Ba 0.12073737435620 0.87926262564380 0.75000000000000 137.327 6 Ba 0.87926262564380 0.12073737435620 0.25000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.103404340082786 0.000000000000000 0.000000000000000 b 0.000000000000000 14.671996170000000 0.000000000000000 c -8.281839866689580 0.000000000000000 16.585265078518415 Atomic positions (fractional): 1 Se 0.42296996193611 0.12668251230764 0.23678533514342 78.960 > 1 2 Se 0.92296996193611 0.12668251230764 0.23678533514342 78.960 > 1 3 Se 0.42296996193611 0.46001584564097 0.23678533514342 78.960 > 1 4 Se 0.92296996193611 0.46001584564097 0.23678533514342 78.960 > 1 5 Se 0.42296996193611 0.79334917897430 0.23678533514342 78.960 > 1 6 Se 0.92296996193611 0.79334917897430 0.23678533514342 78.960 > 1 7 Se 0.42296996193611 0.12668251230764 0.73678533514342 78.960 > 1 8 Se 0.92296996193611 0.12668251230764 0.73678533514342 78.960 > 1 9 Se 0.42296996193611 0.46001584564097 0.73678533514342 78.960 > 1 10 Se 0.92296996193611 0.46001584564097 0.73678533514342 78.960 > 1 11 Se 0.42296996193611 0.79334917897430 0.73678533514342 78.960 > 1 12 Se 0.92296996193611 0.79334917897430 0.73678533514342 78.960 > 1 13 Se 0.32703003806389 0.29334917897430 0.01321466485658 78.960 > 13 14 Se 0.82703003806389 0.29334917897430 0.01321466485658 78.960 > 13 15 Se 0.32703003806389 0.62668251230764 0.01321466485658 78.960 > 13 16 Se 0.82703003806389 0.62668251230764 0.01321466485658 78.960 > 13 17 Se 0.32703003806389 0.96001584564097 0.01321466485658 78.960 > 13 18 Se 0.82703003806389 0.96001584564097 0.01321466485658 78.960 > 13 19 Se 0.32703003806389 0.29334917897430 0.51321466485658 78.960 > 13 20 Se 0.82703003806389 0.29334917897430 0.51321466485658 78.960 > 13 21 Se 0.32703003806389 0.62668251230764 0.51321466485658 78.960 > 13 22 Se 0.82703003806389 0.62668251230764 0.51321466485658 78.960 > 13 23 Se 0.32703003806389 0.96001584564097 0.51321466485658 78.960 > 13 24 Se 0.82703003806389 0.96001584564097 0.51321466485658 78.960 > 13 25 Se 0.17296996193611 0.03998415435903 0.48678533514342 78.960 > 25 26 Se 0.67296996193611 0.03998415435903 0.48678533514342 78.960 > 25 27 Se 0.17296996193611 0.37331748769236 0.48678533514342 78.960 > 25 28 Se 0.67296996193611 0.37331748769236 0.48678533514342 78.960 > 25 29 Se 0.17296996193611 0.70665082102570 0.48678533514342 78.960 > 25 30 Se 0.67296996193611 0.70665082102570 0.48678533514342 78.960 > 25 31 Se 0.17296996193611 0.03998415435903 0.98678533514342 78.960 > 25 32 Se 0.67296996193611 0.03998415435903 0.98678533514342 78.960 > 25 33 Se 0.17296996193611 0.37331748769236 0.98678533514342 78.960 > 25 34 Se 0.67296996193611 0.37331748769236 0.98678533514342 78.960 > 25 35 Se 0.17296996193611 0.70665082102570 0.98678533514342 78.960 > 25 36 Se 0.67296996193611 0.70665082102570 0.98678533514342 78.960 > 25 37 Se 0.07703003806389 0.20665082102570 0.26321466485658 78.960 > 37 38 Se 0.57703003806389 0.20665082102570 0.26321466485658 78.960 > 37 39 Se 0.07703003806389 0.53998415435903 0.26321466485658 78.960 > 37 40 Se 0.57703003806389 0.53998415435903 0.26321466485658 78.960 > 37 41 Se 0.07703003806389 0.87331748769236 0.26321466485658 78.960 > 37 42 Se 0.57703003806389 0.87331748769236 0.26321466485658 78.960 > 37 43 Se 0.07703003806389 0.20665082102570 0.76321466485658 78.960 > 37 44 Se 0.57703003806389 0.20665082102570 0.76321466485658 78.960 > 37 45 Se 0.07703003806389 0.53998415435903 0.76321466485658 78.960 > 37 46 Se 0.57703003806389 0.53998415435903 0.76321466485658 78.960 > 37 47 Se 0.07703003806389 0.87331748769236 0.76321466485658 78.960 > 37 48 Se 0.57703003806389 0.87331748769236 0.76321466485658 78.960 > 37 49 Se 0.17296996193611 0.29334917897430 0.23678533514342 78.960 > 1 50 Se 0.67296996193611 0.29334917897430 0.23678533514342 78.960 > 1 51 Se 0.17296996193611 0.62668251230764 0.23678533514342 78.960 > 1 52 Se 0.67296996193611 0.62668251230764 0.23678533514342 78.960 > 1 53 Se 0.17296996193611 0.96001584564097 0.23678533514342 78.960 > 1 54 Se 0.67296996193611 0.96001584564097 0.23678533514342 78.960 > 1 55 Se 0.17296996193611 0.29334917897430 0.73678533514342 78.960 > 1 56 Se 0.67296996193611 0.29334917897430 0.73678533514342 78.960 > 1 57 Se 0.17296996193611 0.62668251230764 0.73678533514342 78.960 > 1 58 Se 0.67296996193611 0.62668251230764 0.73678533514342 78.960 > 1 59 Se 0.17296996193611 0.96001584564097 0.73678533514342 78.960 > 1 60 Se 0.67296996193611 0.96001584564097 0.73678533514342 78.960 > 1 61 Se 0.07703003806389 0.12668251230764 0.01321466485658 78.960 > 13 62 Se 0.57703003806389 0.12668251230764 0.01321466485658 78.960 > 13 63 Se 0.07703003806389 0.46001584564097 0.01321466485658 78.960 > 13 64 Se 0.57703003806389 0.46001584564097 0.01321466485658 78.960 > 13 65 Se 0.07703003806389 0.79334917897430 0.01321466485658 78.960 > 13 66 Se 0.57703003806389 0.79334917897430 0.01321466485658 78.960 > 13 67 Se 0.07703003806389 0.12668251230764 0.51321466485658 78.960 > 13 68 Se 0.57703003806389 0.12668251230764 0.51321466485658 78.960 > 13 69 Se 0.07703003806389 0.46001584564097 0.51321466485658 78.960 > 13 70 Se 0.57703003806389 0.46001584564097 0.51321466485658 78.960 > 13 71 Se 0.07703003806389 0.79334917897430 0.51321466485658 78.960 > 13 72 Se 0.57703003806389 0.79334917897430 0.51321466485658 78.960 > 13 73 Se 0.42296996193611 0.20665082102570 0.48678533514342 78.960 > 25 74 Se 0.92296996193611 0.20665082102570 0.48678533514342 78.960 > 25 75 Se 0.42296996193611 0.53998415435903 0.48678533514342 78.960 > 25 76 Se 0.92296996193611 0.53998415435903 0.48678533514342 78.960 > 25 77 Se 0.42296996193611 0.87331748769236 0.48678533514342 78.960 > 25 78 Se 0.92296996193611 0.87331748769236 0.48678533514342 78.960 > 25 79 Se 0.42296996193611 0.20665082102570 0.98678533514342 78.960 > 25 80 Se 0.92296996193611 0.20665082102570 0.98678533514342 78.960 > 25 81 Se 0.42296996193611 0.53998415435903 0.98678533514342 78.960 > 25 82 Se 0.92296996193611 0.53998415435903 0.98678533514342 78.960 > 25 83 Se 0.42296996193611 0.87331748769236 0.98678533514342 78.960 > 25 84 Se 0.92296996193611 0.87331748769236 0.98678533514342 78.960 > 25 85 Se 0.32703003806389 0.03998415435903 0.26321466485658 78.960 > 37 86 Se 0.82703003806389 0.03998415435903 0.26321466485658 78.960 > 37 87 Se 0.32703003806389 0.37331748769236 0.26321466485658 78.960 > 37 88 Se 0.82703003806389 0.37331748769236 0.26321466485658 78.960 > 37 89 Se 0.32703003806389 0.70665082102570 0.26321466485658 78.960 > 37 90 Se 0.82703003806389 0.70665082102570 0.26321466485658 78.960 > 37 91 Se 0.32703003806389 0.03998415435903 0.76321466485658 78.960 > 37 92 Se 0.82703003806389 0.03998415435903 0.76321466485658 78.960 > 37 93 Se 0.32703003806389 0.37331748769236 0.76321466485658 78.960 > 37 94 Se 0.82703003806389 0.37331748769236 0.76321466485658 78.960 > 37 95 Se 0.32703003806389 0.70665082102570 0.76321466485658 78.960 > 37 96 Se 0.82703003806389 0.70665082102570 0.76321466485658 78.960 > 37 97 Ba 0.00000000000000 0.29308754188127 0.37500000000000 137.327 > 97 98 Ba 0.50000000000000 0.29308754188127 0.37500000000000 137.327 > 97 99 Ba 0.00000000000000 0.62642087521460 0.37500000000000 137.327 > 97 100 Ba 0.50000000000000 0.62642087521460 0.37500000000000 137.327 > 97 101 Ba 0.00000000000000 0.95975420854793 0.37500000000000 137.327 > 97 102 Ba 0.50000000000000 0.95975420854793 0.37500000000000 137.327 > 97 103 Ba 0.00000000000000 0.29308754188127 0.87500000000000 137.327 > 97 104 Ba 0.50000000000000 0.29308754188127 0.87500000000000 137.327 > 97 105 Ba 0.00000000000000 0.62642087521460 0.87500000000000 137.327 > 97 106 Ba 0.50000000000000 0.62642087521460 0.87500000000000 137.327 > 97 107 Ba 0.00000000000000 0.95975420854793 0.87500000000000 137.327 > 97 108 Ba 0.50000000000000 0.95975420854793 0.87500000000000 137.327 > 97 109 Ba 0.00000000000000 0.04024579145207 0.12500000000000 137.327 > 109 110 Ba 0.50000000000000 0.04024579145207 0.12500000000000 137.327 > 109 111 Ba 0.00000000000000 0.37357912478540 0.12500000000000 137.327 > 109 112 Ba 0.50000000000000 0.37357912478540 0.12500000000000 137.327 > 109 113 Ba 0.00000000000000 0.70691245811873 0.12500000000000 137.327 > 109 114 Ba 0.50000000000000 0.70691245811873 0.12500000000000 137.327 > 109 115 Ba 0.00000000000000 0.04024579145207 0.62500000000000 137.327 > 109 116 Ba 0.50000000000000 0.04024579145207 0.62500000000000 137.327 > 109 117 Ba 0.00000000000000 0.37357912478540 0.62500000000000 137.327 > 109 118 Ba 0.50000000000000 0.37357912478540 0.62500000000000 137.327 > 109 119 Ba 0.00000000000000 0.70691245811873 0.62500000000000 137.327 > 109 120 Ba 0.50000000000000 0.70691245811873 0.62500000000000 137.327 > 109 121 Ba 0.25000000000000 0.12642087521460 0.37500000000000 137.327 > 97 122 Ba 0.75000000000000 0.12642087521460 0.37500000000000 137.327 > 97 123 Ba 0.25000000000000 0.45975420854793 0.37500000000000 137.327 > 97 124 Ba 0.75000000000000 0.45975420854793 0.37500000000000 137.327 > 97 125 Ba 0.25000000000000 0.79308754188127 0.37500000000000 137.327 > 97 126 Ba 0.75000000000000 0.79308754188127 0.37500000000000 137.327 > 97 127 Ba 0.25000000000000 0.12642087521460 0.87500000000000 137.327 > 97 128 Ba 0.75000000000000 0.12642087521460 0.87500000000000 137.327 > 97 129 Ba 0.25000000000000 0.45975420854793 0.87500000000000 137.327 > 97 130 Ba 0.75000000000000 0.45975420854793 0.87500000000000 137.327 > 97 131 Ba 0.25000000000000 0.79308754188127 0.87500000000000 137.327 > 97 132 Ba 0.75000000000000 0.79308754188127 0.87500000000000 137.327 > 97 133 Ba 0.25000000000000 0.20691245811873 0.12500000000000 137.327 > 109 134 Ba 0.75000000000000 0.20691245811873 0.12500000000000 137.327 > 109 135 Ba 0.25000000000000 0.54024579145207 0.12500000000000 137.327 > 109 136 Ba 0.75000000000000 0.54024579145207 0.12500000000000 137.327 > 109 137 Ba 0.25000000000000 0.87357912478540 0.12500000000000 137.327 > 109 138 Ba 0.75000000000000 0.87357912478540 0.12500000000000 137.327 > 109 139 Ba 0.25000000000000 0.20691245811873 0.62500000000000 137.327 > 109 140 Ba 0.75000000000000 0.20691245811873 0.62500000000000 137.327 > 109 141 Ba 0.25000000000000 0.54024579145207 0.62500000000000 137.327 > 109 142 Ba 0.75000000000000 0.54024579145207 0.62500000000000 137.327 > 109 143 Ba 0.25000000000000 0.87357912478540 0.62500000000000 137.327 > 109 144 Ba 0.75000000000000 0.87357912478540 0.62500000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 19.0149464 0.0000000 0.0367410 0.0000000 8.8411834 0.0000000 0.0367404 0.0000000 5.2054502 -------------------------- Born effective charges -------------------------- 1 Se -1.2475818 0.2062488 0.0278461 0.1072324 -1.2829726 0.0637603 -0.0884783 0.0058591 -1.4107678 2 Se -1.2475818 -0.2062488 0.0278461 -0.1072324 -1.2829726 -0.0637603 -0.0884783 -0.0058591 -1.4107678 3 Se -1.2475818 -0.2062488 0.0278461 -0.1072324 -1.2829726 -0.0637603 -0.0884783 -0.0058591 -1.4107678 4 Se -1.2475818 0.2062488 0.0278461 0.1072324 -1.2829726 0.0637603 -0.0884783 0.0058591 -1.4107678 5 Ba 2.4951635 0.0000000 -0.0556921 0.0000000 2.5659452 0.0000000 0.1769566 0.0000000 2.8215356 6 Ba 2.4951635 0.0000000 -0.0556921 0.0000000 2.5659452 0.0000000 0.1769566 0.0000000 2.8215356 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000005 (yyy) -0.00000005 (yyy) -0.00000005 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000011 (xz) -0.00000011 (xz) 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 2026-01-07 22:26:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:26:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.775851085020697 -2.445332695000000 0.000000000000000 b 4.775851085020697 2.445332695000000 0.000000000000000 c -4.140919933344790 0.000000000000000 8.292632539259207 Atomic positions (fractional): 1 Se 0.46589238694931 0.22598746079513 0.47357067028684 78.960 2 Se 0.77401253920487 0.53410761305069 0.02642932971316 78.960 3 Se 0.22598746079513 0.46589238694931 0.97357067028684 78.960 4 Se 0.53410761305069 0.77401253920487 0.52642932971316 78.960 5 Ba 0.12073737435620 0.87926262564380 0.75000000000000 137.327 6 Ba 0.87926262564380 0.12073737435620 0.25000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.103404340082786 0.000000000000000 0.000000000000000 b 0.000000000000000 14.671996170000000 0.000000000000000 c -8.281839866689580 0.000000000000000 16.585265078518415 Atomic positions (fractional): 1 Se 0.42296996193611 0.12668251230764 0.23678533514342 78.960 > 1 2 Se 0.92296996193611 0.12668251230764 0.23678533514342 78.960 > 1 3 Se 0.42296996193611 0.46001584564097 0.23678533514342 78.960 > 1 4 Se 0.92296996193611 0.46001584564097 0.23678533514342 78.960 > 1 5 Se 0.42296996193611 0.79334917897430 0.23678533514342 78.960 > 1 6 Se 0.92296996193611 0.79334917897430 0.23678533514342 78.960 > 1 7 Se 0.42296996193611 0.12668251230764 0.73678533514342 78.960 > 1 8 Se 0.92296996193611 0.12668251230764 0.73678533514342 78.960 > 1 9 Se 0.42296996193611 0.46001584564097 0.73678533514342 78.960 > 1 10 Se 0.92296996193611 0.46001584564097 0.73678533514342 78.960 > 1 11 Se 0.42296996193611 0.79334917897430 0.73678533514342 78.960 > 1 12 Se 0.92296996193611 0.79334917897430 0.73678533514342 78.960 > 1 13 Se 0.32703003806389 0.29334917897430 0.01321466485658 78.960 > 13 14 Se 0.82703003806389 0.29334917897430 0.01321466485658 78.960 > 13 15 Se 0.32703003806389 0.62668251230764 0.01321466485658 78.960 > 13 16 Se 0.82703003806389 0.62668251230764 0.01321466485658 78.960 > 13 17 Se 0.32703003806389 0.96001584564097 0.01321466485658 78.960 > 13 18 Se 0.82703003806389 0.96001584564097 0.01321466485658 78.960 > 13 19 Se 0.32703003806389 0.29334917897430 0.51321466485658 78.960 > 13 20 Se 0.82703003806389 0.29334917897430 0.51321466485658 78.960 > 13 21 Se 0.32703003806389 0.62668251230764 0.51321466485658 78.960 > 13 22 Se 0.82703003806389 0.62668251230764 0.51321466485658 78.960 > 13 23 Se 0.32703003806389 0.96001584564097 0.51321466485658 78.960 > 13 24 Se 0.82703003806389 0.96001584564097 0.51321466485658 78.960 > 13 25 Se 0.17296996193611 0.03998415435903 0.48678533514342 78.960 > 25 26 Se 0.67296996193611 0.03998415435903 0.48678533514342 78.960 > 25 27 Se 0.17296996193611 0.37331748769236 0.48678533514342 78.960 > 25 28 Se 0.67296996193611 0.37331748769236 0.48678533514342 78.960 > 25 29 Se 0.17296996193611 0.70665082102570 0.48678533514342 78.960 > 25 30 Se 0.67296996193611 0.70665082102570 0.48678533514342 78.960 > 25 31 Se 0.17296996193611 0.03998415435903 0.98678533514342 78.960 > 25 32 Se 0.67296996193611 0.03998415435903 0.98678533514342 78.960 > 25 33 Se 0.17296996193611 0.37331748769236 0.98678533514342 78.960 > 25 34 Se 0.67296996193611 0.37331748769236 0.98678533514342 78.960 > 25 35 Se 0.17296996193611 0.70665082102570 0.98678533514342 78.960 > 25 36 Se 0.67296996193611 0.70665082102570 0.98678533514342 78.960 > 25 37 Se 0.07703003806389 0.20665082102570 0.26321466485658 78.960 > 37 38 Se 0.57703003806389 0.20665082102570 0.26321466485658 78.960 > 37 39 Se 0.07703003806389 0.53998415435903 0.26321466485658 78.960 > 37 40 Se 0.57703003806389 0.53998415435903 0.26321466485658 78.960 > 37 41 Se 0.07703003806389 0.87331748769236 0.26321466485658 78.960 > 37 42 Se 0.57703003806389 0.87331748769236 0.26321466485658 78.960 > 37 43 Se 0.07703003806389 0.20665082102570 0.76321466485658 78.960 > 37 44 Se 0.57703003806389 0.20665082102570 0.76321466485658 78.960 > 37 45 Se 0.07703003806389 0.53998415435903 0.76321466485658 78.960 > 37 46 Se 0.57703003806389 0.53998415435903 0.76321466485658 78.960 > 37 47 Se 0.07703003806389 0.87331748769236 0.76321466485658 78.960 > 37 48 Se 0.57703003806389 0.87331748769236 0.76321466485658 78.960 > 37 49 Se 0.17296996193611 0.29334917897430 0.23678533514342 78.960 > 1 50 Se 0.67296996193611 0.29334917897430 0.23678533514342 78.960 > 1 51 Se 0.17296996193611 0.62668251230764 0.23678533514342 78.960 > 1 52 Se 0.67296996193611 0.62668251230764 0.23678533514342 78.960 > 1 53 Se 0.17296996193611 0.96001584564097 0.23678533514342 78.960 > 1 54 Se 0.67296996193611 0.96001584564097 0.23678533514342 78.960 > 1 55 Se 0.17296996193611 0.29334917897430 0.73678533514342 78.960 > 1 56 Se 0.67296996193611 0.29334917897430 0.73678533514342 78.960 > 1 57 Se 0.17296996193611 0.62668251230764 0.73678533514342 78.960 > 1 58 Se 0.67296996193611 0.62668251230764 0.73678533514342 78.960 > 1 59 Se 0.17296996193611 0.96001584564097 0.73678533514342 78.960 > 1 60 Se 0.67296996193611 0.96001584564097 0.73678533514342 78.960 > 1 61 Se 0.07703003806389 0.12668251230764 0.01321466485658 78.960 > 13 62 Se 0.57703003806389 0.12668251230764 0.01321466485658 78.960 > 13 63 Se 0.07703003806389 0.46001584564097 0.01321466485658 78.960 > 13 64 Se 0.57703003806389 0.46001584564097 0.01321466485658 78.960 > 13 65 Se 0.07703003806389 0.79334917897430 0.01321466485658 78.960 > 13 66 Se 0.57703003806389 0.79334917897430 0.01321466485658 78.960 > 13 67 Se 0.07703003806389 0.12668251230764 0.51321466485658 78.960 > 13 68 Se 0.57703003806389 0.12668251230764 0.51321466485658 78.960 > 13 69 Se 0.07703003806389 0.46001584564097 0.51321466485658 78.960 > 13 70 Se 0.57703003806389 0.46001584564097 0.51321466485658 78.960 > 13 71 Se 0.07703003806389 0.79334917897430 0.51321466485658 78.960 > 13 72 Se 0.57703003806389 0.79334917897430 0.51321466485658 78.960 > 13 73 Se 0.42296996193611 0.20665082102570 0.48678533514342 78.960 > 25 74 Se 0.92296996193611 0.20665082102570 0.48678533514342 78.960 > 25 75 Se 0.42296996193611 0.53998415435903 0.48678533514342 78.960 > 25 76 Se 0.92296996193611 0.53998415435903 0.48678533514342 78.960 > 25 77 Se 0.42296996193611 0.87331748769236 0.48678533514342 78.960 > 25 78 Se 0.92296996193611 0.87331748769236 0.48678533514342 78.960 > 25 79 Se 0.42296996193611 0.20665082102570 0.98678533514342 78.960 > 25 80 Se 0.92296996193611 0.20665082102570 0.98678533514342 78.960 > 25 81 Se 0.42296996193611 0.53998415435903 0.98678533514342 78.960 > 25 82 Se 0.92296996193611 0.53998415435903 0.98678533514342 78.960 > 25 83 Se 0.42296996193611 0.87331748769236 0.98678533514342 78.960 > 25 84 Se 0.92296996193611 0.87331748769236 0.98678533514342 78.960 > 25 85 Se 0.32703003806389 0.03998415435903 0.26321466485658 78.960 > 37 86 Se 0.82703003806389 0.03998415435903 0.26321466485658 78.960 > 37 87 Se 0.32703003806389 0.37331748769236 0.26321466485658 78.960 > 37 88 Se 0.82703003806389 0.37331748769236 0.26321466485658 78.960 > 37 89 Se 0.32703003806389 0.70665082102570 0.26321466485658 78.960 > 37 90 Se 0.82703003806389 0.70665082102570 0.26321466485658 78.960 > 37 91 Se 0.32703003806389 0.03998415435903 0.76321466485658 78.960 > 37 92 Se 0.82703003806389 0.03998415435903 0.76321466485658 78.960 > 37 93 Se 0.32703003806389 0.37331748769236 0.76321466485658 78.960 > 37 94 Se 0.82703003806389 0.37331748769236 0.76321466485658 78.960 > 37 95 Se 0.32703003806389 0.70665082102570 0.76321466485658 78.960 > 37 96 Se 0.82703003806389 0.70665082102570 0.76321466485658 78.960 > 37 97 Ba 0.00000000000000 0.29308754188127 0.37500000000000 137.327 > 97 98 Ba 0.50000000000000 0.29308754188127 0.37500000000000 137.327 > 97 99 Ba 0.00000000000000 0.62642087521460 0.37500000000000 137.327 > 97 100 Ba 0.50000000000000 0.62642087521460 0.37500000000000 137.327 > 97 101 Ba 0.00000000000000 0.95975420854793 0.37500000000000 137.327 > 97 102 Ba 0.50000000000000 0.95975420854793 0.37500000000000 137.327 > 97 103 Ba 0.00000000000000 0.29308754188127 0.87500000000000 137.327 > 97 104 Ba 0.50000000000000 0.29308754188127 0.87500000000000 137.327 > 97 105 Ba 0.00000000000000 0.62642087521460 0.87500000000000 137.327 > 97 106 Ba 0.50000000000000 0.62642087521460 0.87500000000000 137.327 > 97 107 Ba 0.00000000000000 0.95975420854793 0.87500000000000 137.327 > 97 108 Ba 0.50000000000000 0.95975420854793 0.87500000000000 137.327 > 97 109 Ba 0.00000000000000 0.04024579145207 0.12500000000000 137.327 > 109 110 Ba 0.50000000000000 0.04024579145207 0.12500000000000 137.327 > 109 111 Ba 0.00000000000000 0.37357912478540 0.12500000000000 137.327 > 109 112 Ba 0.50000000000000 0.37357912478540 0.12500000000000 137.327 > 109 113 Ba 0.00000000000000 0.70691245811873 0.12500000000000 137.327 > 109 114 Ba 0.50000000000000 0.70691245811873 0.12500000000000 137.327 > 109 115 Ba 0.00000000000000 0.04024579145207 0.62500000000000 137.327 > 109 116 Ba 0.50000000000000 0.04024579145207 0.62500000000000 137.327 > 109 117 Ba 0.00000000000000 0.37357912478540 0.62500000000000 137.327 > 109 118 Ba 0.50000000000000 0.37357912478540 0.62500000000000 137.327 > 109 119 Ba 0.00000000000000 0.70691245811873 0.62500000000000 137.327 > 109 120 Ba 0.50000000000000 0.70691245811873 0.62500000000000 137.327 > 109 121 Ba 0.25000000000000 0.12642087521460 0.37500000000000 137.327 > 97 122 Ba 0.75000000000000 0.12642087521460 0.37500000000000 137.327 > 97 123 Ba 0.25000000000000 0.45975420854793 0.37500000000000 137.327 > 97 124 Ba 0.75000000000000 0.45975420854793 0.37500000000000 137.327 > 97 125 Ba 0.25000000000000 0.79308754188127 0.37500000000000 137.327 > 97 126 Ba 0.75000000000000 0.79308754188127 0.37500000000000 137.327 > 97 127 Ba 0.25000000000000 0.12642087521460 0.87500000000000 137.327 > 97 128 Ba 0.75000000000000 0.12642087521460 0.87500000000000 137.327 > 97 129 Ba 0.25000000000000 0.45975420854793 0.87500000000000 137.327 > 97 130 Ba 0.75000000000000 0.45975420854793 0.87500000000000 137.327 > 97 131 Ba 0.25000000000000 0.79308754188127 0.87500000000000 137.327 > 97 132 Ba 0.75000000000000 0.79308754188127 0.87500000000000 137.327 > 97 133 Ba 0.25000000000000 0.20691245811873 0.12500000000000 137.327 > 109 134 Ba 0.75000000000000 0.20691245811873 0.12500000000000 137.327 > 109 135 Ba 0.25000000000000 0.54024579145207 0.12500000000000 137.327 > 109 136 Ba 0.75000000000000 0.54024579145207 0.12500000000000 137.327 > 109 137 Ba 0.25000000000000 0.87357912478540 0.12500000000000 137.327 > 109 138 Ba 0.75000000000000 0.87357912478540 0.12500000000000 137.327 > 109 139 Ba 0.25000000000000 0.20691245811873 0.62500000000000 137.327 > 109 140 Ba 0.75000000000000 0.20691245811873 0.62500000000000 137.327 > 109 141 Ba 0.25000000000000 0.54024579145207 0.62500000000000 137.327 > 109 142 Ba 0.75000000000000 0.54024579145207 0.62500000000000 137.327 > 109 143 Ba 0.25000000000000 0.87357912478540 0.62500000000000 137.327 > 109 144 Ba 0.75000000000000 0.87357912478540 0.62500000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 19.0149464 0.0000000 0.0367410 0.0000000 8.8411834 0.0000000 0.0367404 0.0000000 5.2054502 -------------------------- Born effective charges -------------------------- 1 Se -1.2475818 0.2062488 0.0278461 0.1072324 -1.2829726 0.0637603 -0.0884783 0.0058591 -1.4107678 2 Se -1.2475818 -0.2062488 0.0278461 -0.1072324 -1.2829726 -0.0637603 -0.0884783 -0.0058591 -1.4107678 3 Se -1.2475818 -0.2062488 0.0278461 -0.1072324 -1.2829726 -0.0637603 -0.0884783 -0.0058591 -1.4107678 4 Se -1.2475818 0.2062488 0.0278461 0.1072324 -1.2829726 0.0637603 -0.0884783 0.0058591 -1.4107678 5 Ba 2.4951635 0.0000000 -0.0556921 0.0000000 2.5659452 0.0000000 0.1769566 0.0000000 2.8215356 6 Ba 2.4951635 0.0000000 -0.0556921 0.0000000 2.5659452 0.0000000 0.1769566 0.0000000 2.8215356 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (yyy) -0.00000005 (yyy) -0.00000005 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 6 ] 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: 0.72, Number of G-points: 299, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/242) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 3.976 ( 0.000 0.000 0.000) 0.000 6.107 ( 0.000 0.000 0.000) 0.000 6.129 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/242) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 10.634 -13.446 0.512) 17.151 0.344 ( 11.030 -14.724 -2.923) 18.627 0.600 ( 15.248 -23.058 14.728) 31.322 1.694 ( -5.727 -5.378 -10.409) 13.041 1.798 ( -2.123 -1.225 7.239) 7.643 1.926 ( 2.373 -1.008 -4.838) 5.483 2.299 ( 1.736 1.309 2.997) 3.703 2.965 ( -1.464 2.287 -0.283) 2.730 3.134 ( -0.608 -2.119 -5.547) 5.969 3.180 ( -0.873 1.122 1.258) 1.898 3.367 ( 2.461 2.086 -1.665) 3.630 3.612 ( -10.514 -1.585 -1.582) 10.750 3.639 ( -2.530 6.563 6.645) 9.676 3.893 ( -9.091 -2.367 -1.459) 9.506 3.955 ( -2.135 0.954 -0.999) 2.543 4.099 ( 2.614 0.711 10.811) 11.145 6.131 ( 1.727 -0.949 0.061) 1.972 6.195 ( 7.984 -4.181 0.007) 9.012 ======================= Grid point 2 (3/242) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 11.365 -11.138 -0.719) 15.929 0.661 ( 8.648 -13.811 -3.461) 16.659 1.169 ( 13.882 -20.944 14.133) 28.829 1.688 ( -0.456 -2.678 -11.132) 11.458 1.792 ( -4.603 0.386 -1.613) 4.893 1.979 ( 2.551 -2.943 2.912) 4.863 2.284 ( 2.309 4.857 4.670) 7.123 2.893 ( -2.916 3.244 -1.409) 4.584 3.122 ( -3.828 0.980 -3.101) 5.022 3.160 ( -0.144 -0.619 -4.355) 4.401 3.299 ( 0.528 6.751 2.112) 7.093 3.521 ( -8.564 1.984 -0.012) 8.790 3.576 ( 0.887 0.623 5.817) 5.917 3.863 ( -4.690 -1.794 -1.945) 5.385 3.908 ( -3.067 0.560 -1.923) 3.664 4.139 ( 6.822 3.693 4.634) 9.036 6.163 ( 1.696 -0.777 0.097) 1.868 6.389 ( 13.137 -6.900 -0.032) 14.839 ======================= Grid point 3 (4/242) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 5.379 -10.845 -6.442) 13.713 0.931 ( 11.371 -8.839 -0.091) 14.403 1.617 ( 3.155 -8.935 3.779) 10.202 1.682 ( 2.143 -2.984 -7.572) 8.417 1.754 ( 0.436 -5.420 -1.583) 5.663 2.081 ( 2.697 -4.256 8.139) 9.573 2.212 ( 2.586 8.312 4.563) 9.828 2.797 ( -4.502 3.587 -0.920) 5.829 3.000 ( -4.674 6.440 -0.943) 8.013 3.108 ( -1.749 3.056 -2.197) 4.151 3.278 ( 2.031 -1.643 0.502) 2.660 3.415 ( -6.626 2.245 -0.548) 7.017 3.659 ( 7.242 -2.641 2.048) 7.975 3.834 ( -4.828 -0.912 -1.588) 5.163 3.891 ( -0.205 -1.073 -2.077) 2.347 4.130 ( 5.919 5.610 2.096) 8.420 6.180 ( 0.486 0.155 0.050) 0.512 6.631 ( 13.515 -7.091 -0.054) 15.262 ======================= Grid point 4 (5/242) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 1.960 -8.757 -10.161) 13.557 1.172 ( 13.023 -6.517 2.207) 14.728 1.569 ( -4.156 0.583 -8.709) 9.667 1.763 ( 1.654 -4.362 -2.758) 5.420 1.896 ( -0.998 -0.600 5.445) 5.569 2.100 ( 4.665 7.944 2.329) 9.503 2.307 ( 7.190 -10.168 9.224) 15.497 2.696 ( -4.803 2.661 1.753) 5.764 2.871 ( -2.155 4.531 0.643) 5.059 3.039 ( -1.547 2.069 -1.660) 3.070 3.307 ( -3.692 0.957 -2.873) 4.775 3.356 ( 1.092 -1.402 0.984) 2.032 3.760 ( 4.701 -1.378 -2.310) 5.416 3.831 ( -1.558 -3.441 0.603) 3.826 3.900 ( 0.723 -0.294 -1.691) 1.863 4.076 ( 4.686 6.493 0.731) 8.041 6.167 ( -0.781 0.995 -0.013) 1.265 6.844 ( 10.320 -5.388 -0.056) 11.642 ======================= Grid point 5 (6/242) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 6.919 -8.180 -7.340) 12.987 1.392 ( 9.270 -6.566 0.086) 11.360 1.500 ( -5.515 -1.164 -4.150) 7.000 1.760 ( -1.789 7.045 1.984) 7.535 1.831 ( -2.397 4.816 5.104) 7.415 2.117 ( 6.375 -3.667 -3.250) 8.041 2.437 ( -1.856 1.626 0.129) 2.471 2.718 ( 1.219 -2.811 5.726) 6.494 2.831 ( 0.343 -1.344 3.821) 4.065 3.009 ( 0.852 0.067 -0.545) 1.014 3.218 ( -4.365 2.851 -3.446) 6.250 3.406 ( 1.294 -1.421 0.662) 2.033 3.783 ( -2.761 -3.198 -3.026) 5.197 3.868 ( 2.735 2.634 -1.206) 3.984 3.917 ( 1.481 -2.060 0.660) 2.621 4.017 ( 3.282 4.216 0.401) 5.358 6.141 ( -0.940 0.926 -0.033) 1.320 6.984 ( 5.412 -2.811 -0.036) 6.099 ======================= Grid point 6 (7/242) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -0.000 0.000 0.000) 0.000 1.445 ( -0.000 0.001 0.001) 0.002 1.572 ( -0.000 0.000 0.000) 0.000 1.606 ( 0.000 -0.001 -0.000) 0.001 1.782 ( 0.001 -0.000 -0.000) 0.001 2.201 ( -0.001 0.000 0.000) 0.001 2.380 ( -0.000 -0.000 0.000) 0.000 2.738 ( 0.000 -0.000 0.000) 0.000 2.892 ( -0.000 0.000 -0.000) 0.000 3.048 ( 0.000 -0.000 0.000) 0.000 3.132 ( 0.000 -0.000 0.000) 0.001 3.425 ( 0.000 -0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.835 ( -0.000 -0.000 -0.000) 0.000 3.948 ( 0.000 -0.000 0.000) 0.000 3.997 ( -0.000 0.000 0.000) 0.000 6.128 ( -0.000 -0.000 0.000) 0.000 7.032 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 14 (8/242) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 10.783 -0.000 13.438) 17.229 0.343 ( 10.960 -0.000 15.076) 18.639 0.722 ( 35.939 -0.000 9.099) 37.073 1.601 ( 8.905 -0.000 -8.156) 12.076 1.827 ( 1.713 -0.000 8.292) 8.467 1.876 ( -0.693 0.000 -10.268) 10.291 2.346 ( 2.686 -0.000 4.576) 5.306 2.973 ( -2.319 0.000 0.800) 2.453 3.065 ( -1.929 0.000 -11.540) 11.700 3.163 ( -2.814 0.000 -0.166) 2.819 3.405 ( 4.631 -0.000 -2.362) 5.198 3.541 ( -5.312 0.000 5.712) 7.800 3.671 ( -19.147 0.000 4.860) 19.754 3.744 ( 0.684 -0.000 3.711) 3.774 3.926 ( -4.174 0.000 -2.249) 4.741 4.224 ( 7.166 -0.000 10.368) 12.603 6.193 ( 9.433 -0.000 -0.112) 9.433 6.220 ( 9.863 -0.000 0.229) 9.866 ======================= Grid point 15 (9/242) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 7.576 -6.981 4.843) 11.383 0.663 ( 12.737 -10.865 9.895) 19.447 1.144 ( 28.941 -9.158 10.642) 32.166 1.647 ( 7.211 -0.221 -9.490) 11.921 1.777 ( -1.547 2.892 -6.116) 6.940 1.946 ( 1.717 -4.605 5.214) 7.165 2.377 ( 2.331 1.651 4.308) 5.169 2.913 ( -2.898 3.118 -3.801) 5.707 3.022 ( -5.151 -2.844 -7.683) 9.677 3.140 ( -2.336 -0.237 -1.822) 2.972 3.404 ( 1.812 4.221 0.676) 4.643 3.478 ( -8.848 1.770 1.478) 9.144 3.591 ( -6.440 -2.321 8.092) 10.599 3.775 ( -0.183 -1.851 -0.956) 2.091 3.872 ( -4.308 0.293 -2.350) 4.916 4.292 ( 6.487 3.184 6.115) 9.466 6.237 ( 9.828 3.114 0.090) 10.310 6.400 ( 14.509 -5.953 0.048) 15.683 ======================= Grid point 16 (10/242) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 2.979 -10.792 -2.550) 11.483 0.975 ( 14.939 -7.480 6.115) 17.791 1.518 ( 7.081 -5.068 -3.993) 9.579 1.689 ( 12.107 -2.368 1.243) 12.398 1.718 ( 3.801 -0.361 -2.801) 4.735 2.061 ( 1.622 -4.589 6.967) 8.498 2.358 ( 2.047 4.617 2.641) 5.700 2.808 ( -4.078 3.017 -5.214) 7.274 2.969 ( -8.909 -0.225 -1.336) 9.011 3.110 ( -1.776 0.735 -3.900) 4.348 3.334 ( 1.526 4.416 2.275) 5.196 3.383 ( -7.872 0.725 1.163) 7.991 3.677 ( 5.424 -3.670 3.693) 7.519 3.763 ( -5.334 -0.542 -3.007) 6.147 3.861 ( 1.696 -1.499 -1.624) 2.786 4.286 ( 4.559 5.336 3.216) 7.720 6.259 ( 8.638 4.027 0.088) 9.531 6.639 ( 14.698 -6.355 -0.001) 16.013 ======================= Grid point 17 (11/242) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 0.163 -9.998 -7.007) 12.210 1.234 ( 15.068 -4.978 4.104) 16.391 1.493 ( -2.599 -0.568 -11.405) 11.711 1.721 ( 4.844 -1.134 -3.144) 5.885 1.909 ( 4.427 -1.185 5.570) 7.213 2.261 ( 7.883 -6.627 11.902) 15.739 2.289 ( 5.201 4.452 0.344) 6.855 2.703 ( -4.627 2.380 -2.233) 5.662 2.881 ( -7.283 1.596 0.905) 7.510 3.045 ( -3.010 2.025 -2.304) 4.298 3.289 ( -2.702 1.613 -1.900) 3.676 3.361 ( 2.313 -0.478 1.513) 2.805 3.707 ( -6.027 -1.158 -3.708) 7.171 3.810 ( 6.301 -3.541 2.156) 7.542 3.900 ( 3.231 -0.715 -1.537) 3.648 4.224 ( 2.427 6.467 1.126) 6.999 6.250 ( 7.273 5.019 0.028) 8.837 6.852 ( 11.279 -4.825 -0.025) 12.268 ======================= Grid point 18 (12/242) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 2.413 -12.189 -8.333) 14.961 1.411 ( -5.356 -0.399 -7.225) 9.002 1.453 ( 13.562 -2.244 2.791) 14.027 1.787 ( 3.400 -1.264 -1.933) 4.111 1.904 ( -2.910 2.755 3.775) 5.506 2.198 ( 5.362 6.169 0.130) 8.174 2.467 ( 2.705 1.055 1.097) 3.104 2.711 ( 3.213 -4.506 9.011) 10.575 2.814 ( -4.138 -0.198 1.472) 4.397 2.997 ( -1.682 -0.271 -1.546) 2.301 3.219 ( -2.606 2.560 -2.812) 4.610 3.407 ( 3.328 -0.723 0.011) 3.406 3.670 ( -6.380 -3.048 -3.519) 7.898 3.901 ( 0.879 -1.123 0.379) 1.475 3.929 ( 5.860 0.250 -0.350) 5.875 4.129 ( 0.696 6.161 -0.111) 6.201 6.223 ( 6.968 5.219 -0.009) 8.706 6.990 ( 6.161 -2.385 -0.032) 6.606 ======================= Grid point 19 (13/242) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 4.307 -14.583 -7.044) 16.758 1.298 ( -10.566 1.270 -3.711) 11.270 1.614 ( 10.624 -1.216 1.209) 10.762 1.734 ( -0.610 6.928 -2.358) 7.344 1.824 ( -3.913 5.234 6.718) 9.372 2.209 ( 4.955 -0.503 0.245) 4.987 2.412 ( 0.362 3.193 -0.917) 3.342 2.745 ( -1.363 0.966 1.214) 2.066 2.894 ( 2.021 -1.754 3.728) 4.589 3.016 ( -2.809 -2.161 0.450) 3.572 3.154 ( 2.285 1.477 -0.939) 2.878 3.429 ( 1.423 0.269 -1.189) 1.874 3.684 ( -4.289 -5.848 -2.021) 7.528 3.886 ( -1.504 1.755 0.645) 2.400 3.967 ( 3.264 0.943 0.181) 3.403 4.035 ( -1.071 4.272 -0.589) 4.444 6.203 ( 7.845 4.480 0.009) 9.035 7.038 ( 0.627 0.317 -0.016) 0.703 ======================= Grid point 20 (14/242) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -13.013 0.956 1.711) 13.159 1.468 ( 3.120 -11.282 -5.952) 13.132 1.536 ( -2.551 8.402 -0.877) 8.824 1.672 ( 4.054 3.929 2.952) 6.371 1.798 ( 1.429 -1.506 1.430) 2.521 2.185 ( -2.966 5.658 3.138) 7.117 2.434 ( 4.861 -2.388 -0.335) 5.426 2.728 ( -0.062 0.652 -1.404) 1.549 2.852 ( -3.451 5.669 -4.315) 7.916 2.988 ( -1.517 -0.966 -0.004) 1.798 3.227 ( 5.025 -2.533 3.633) 6.698 3.418 ( 0.429 1.045 -1.892) 2.204 3.772 ( -2.190 -6.712 1.172) 7.157 3.833 ( -3.515 1.550 1.545) 4.141 3.954 ( 0.735 2.498 0.165) 2.610 3.963 ( -2.583 1.912 -0.978) 3.360 6.209 ( 8.879 3.516 0.046) 9.550 6.991 ( -4.772 3.054 0.018) 5.666 ======================= Grid point 21 (15/242) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -11.845 1.593 2.019) 12.121 1.324 ( -0.020 11.034 5.182) 12.190 1.626 ( 1.243 -0.377 9.135) 9.227 1.749 ( 2.288 -11.054 -8.667) 14.232 1.828 ( 2.581 -0.129 -4.696) 5.359 2.054 ( -4.968 6.168 5.020) 9.377 2.418 ( -1.518 9.871 -4.782) 11.073 2.685 ( 2.229 -1.037 -3.909) 4.618 2.786 ( -2.178 -3.046 -1.112) 3.907 3.018 ( 0.817 -2.124 0.750) 2.396 3.328 ( 4.689 -2.524 3.476) 6.360 3.385 ( 0.311 2.429 -1.322) 2.783 3.740 ( -7.110 2.199 1.602) 7.613 3.895 ( 1.379 -1.112 0.501) 1.841 3.913 ( -1.308 0.476 1.106) 1.778 3.922 ( -3.574 -2.820 -0.731) 4.611 6.231 ( 8.919 3.227 0.046) 9.485 6.853 ( -9.537 5.620 0.050) 11.070 ======================= Grid point 22 (16/242) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -11.282 6.001 -1.234) 12.838 1.180 ( 1.405 12.514 9.244) 15.621 1.705 ( 3.263 1.739 1.983) 4.196 1.743 ( -2.208 2.623 3.377) 4.813 1.888 ( 2.488 3.436 -0.988) 4.356 2.000 ( -3.784 -8.059 -3.354) 9.514 2.145 ( -1.924 11.691 -7.915) 14.249 2.771 ( 3.097 -5.138 -0.165) 6.002 2.855 ( -1.784 -7.785 -1.747) 8.176 3.073 ( 0.864 -2.954 0.823) 3.186 3.333 ( 1.258 3.826 0.070) 4.028 3.428 ( 4.000 -2.741 3.125) 5.769 3.644 ( -4.609 2.536 -0.319) 5.270 3.866 ( -4.129 -0.905 -2.216) 4.773 3.898 ( 1.330 1.122 1.327) 2.188 4.003 ( -1.442 -4.707 1.254) 5.080 6.246 ( 7.821 3.863 0.001) 8.723 6.642 ( -12.509 7.412 0.060) 14.540 ======================= Grid point 23 (17/242) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -8.687 8.955 -1.023) 12.518 0.965 ( -0.725 16.705 6.013) 17.769 1.414 ( -4.345 20.695 -7.665) 22.493 1.812 ( 1.275 2.986 10.489) 10.980 1.855 ( 6.515 1.879 1.938) 7.052 1.977 ( -3.270 2.927 -5.432) 6.983 2.126 ( -1.750 -9.232 -4.517) 10.426 2.870 ( 2.787 -2.879 0.535) 4.043 3.014 ( -1.962 -12.095 -0.854) 12.283 3.143 ( 0.524 -4.790 1.120) 4.947 3.276 ( 1.626 4.630 0.201) 4.912 3.478 ( -2.986 -1.728 -0.680) 3.516 3.634 ( 8.946 0.262 1.645) 9.099 3.840 ( -7.231 -3.008 -2.592) 8.250 3.912 ( 1.328 -0.652 0.863) 1.713 4.059 ( 0.177 -2.217 0.339) 2.249 6.234 ( 6.577 4.770 -0.043) 8.125 6.403 ( -11.833 7.417 0.045) 13.966 ======================= Grid point 24 (18/242) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -0.000 11.660 0.000) 11.660 0.670 ( -0.000 18.732 0.000) 18.732 0.961 ( -0.000 26.420 0.000) 26.420 1.804 ( -0.000 1.895 0.000) 1.895 1.829 ( -0.000 3.466 0.000) 3.466 1.930 ( -0.000 0.555 0.000) 0.555 2.234 ( 0.000 -5.104 -0.000) 5.104 2.929 ( 0.000 -2.713 -0.000) 2.713 3.135 ( 0.000 -3.811 -0.000) 3.811 3.204 ( -0.000 4.214 0.000) 4.214 3.281 ( 0.000 -7.965 -0.000) 7.965 3.511 ( 0.000 -5.386 -0.000) 5.386 3.704 ( -0.000 0.502 0.000) 0.502 3.848 ( 0.000 -4.374 -0.000) 4.374 3.941 ( 0.000 -1.563 -0.000) 1.563 4.087 ( 0.000 -0.770 -0.000) 0.770 6.196 ( -0.000 4.905 0.000) 4.905 6.221 ( -0.000 5.084 0.000) 5.084 ======================= Grid point 27 (19/242) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 11.715 -0.000 13.187) 17.639 0.633 ( 8.053 -0.000 13.089) 15.368 1.391 ( 31.495 -0.000 6.058) 32.072 1.688 ( 8.789 -0.000 -8.239) 12.047 1.767 ( -0.091 0.000 -10.184) 10.185 1.947 ( 2.225 -0.000 8.753) 9.031 2.425 ( 1.591 -0.000 3.606) 3.941 2.870 ( -7.362 0.000 -13.046) 14.980 2.932 ( -3.521 0.000 1.417) 3.795 3.110 ( -1.043 0.000 -3.554) 3.704 3.385 ( -12.642 0.000 -0.405) 12.649 3.507 ( 5.946 -0.000 -0.337) 5.955 3.541 ( -2.764 0.000 11.132) 11.470 3.757 ( -2.105 0.000 -2.981) 3.649 3.837 ( -1.110 0.000 -0.325) 1.157 4.389 ( 3.747 -0.000 4.799) 6.089 6.408 ( 14.427 -0.000 -0.185) 14.428 6.449 ( 14.978 -0.000 0.367) 14.982 ======================= Grid point 28 (20/242) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 7.248 2.483 8.271) 11.274 0.954 ( 9.929 -11.545 11.267) 18.943 1.546 ( 4.877 4.366 -10.720) 12.560 1.751 ( 6.688 -0.217 -6.035) 9.011 1.816 ( 22.369 -2.731 6.717) 23.514 2.024 ( 0.825 -3.491 6.226) 7.185 2.433 ( 0.985 1.816 1.638) 2.636 2.747 ( -8.048 -0.027 -10.307) 13.077 2.901 ( -5.699 0.259 2.031) 6.056 3.086 ( -0.938 0.185 -4.209) 4.316 3.294 ( -9.268 -1.320 -0.256) 9.365 3.468 ( 3.790 6.284 4.448) 8.581 3.667 ( 5.224 -4.923 4.782) 8.625 3.700 ( -5.171 0.272 -4.587) 6.918 3.860 ( 3.588 -0.983 -0.250) 3.729 4.399 ( 1.212 3.074 2.585) 4.195 6.449 ( 13.501 6.168 0.051) 14.843 6.666 ( 14.933 -5.840 0.102) 16.035 ======================= Grid point 29 (21/242) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 3.806 -2.283 1.530) 4.695 1.261 ( 10.266 -8.802 8.502) 15.973 1.432 ( -0.590 2.344 -13.148) 13.368 1.774 ( 7.343 1.602 -3.685) 8.371 1.978 ( 3.258 1.683 4.264) 5.624 2.255 ( 16.171 -9.802 10.303) 21.535 2.397 ( 2.093 3.675 -1.697) 4.557 2.648 ( -6.980 -0.466 -6.802) 9.758 2.846 ( -6.327 0.935 2.480) 6.860 3.040 ( -2.949 1.628 -1.429) 3.659 3.262 ( -3.961 -1.259 -1.234) 4.336 3.432 ( 5.868 4.258 2.760) 7.757 3.625 ( -6.372 0.086 -4.028) 7.539 3.813 ( 6.315 -3.597 2.449) 7.669 3.914 ( 4.451 -1.196 -0.720) 4.665 4.335 ( -1.022 5.074 0.543) 5.204 6.446 ( 12.102 7.245 0.035) 14.105 6.873 ( 11.461 -4.429 0.033) 12.287 ======================= Grid point 30 (22/242) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 3.884 -6.593 -3.778) 8.534 1.340 ( -2.959 1.008 -9.682) 10.174 1.513 ( 9.308 -5.965 6.589) 12.870 1.810 ( 7.471 0.058 -2.328) 7.826 1.946 ( -2.013 3.400 1.615) 4.269 2.332 ( 3.206 4.712 -2.450) 6.203 2.519 ( 2.267 1.194 0.699) 2.656 2.663 ( 6.701 -9.455 6.281) 13.181 2.789 ( -5.132 0.943 2.161) 5.648 2.982 ( -2.626 1.659 0.864) 3.224 3.233 ( -0.326 1.483 -2.595) 3.007 3.450 ( 6.006 1.437 0.682) 6.213 3.556 ( -7.016 -1.278 -3.719) 8.043 3.896 ( 1.603 -0.832 0.931) 2.031 3.972 ( 5.334 -0.889 -0.286) 5.415 4.224 ( -2.621 5.783 -0.766) 6.395 6.420 ( 11.700 7.669 -0.003) 13.989 7.007 ( 6.236 -2.076 -0.005) 6.572 ======================= Grid point 31 (23/242) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 4.455 -11.226 -8.043) 14.511 1.228 ( -9.472 2.139 -3.057) 10.181 1.691 ( 9.350 -2.558 3.861) 10.434 1.817 ( 0.491 5.629 -2.885) 6.344 1.887 ( 0.053 1.297 2.784) 3.071 2.284 ( 4.374 3.397 -0.579) 5.568 2.459 ( -1.756 2.850 -1.036) 3.504 2.747 ( -3.056 0.605 1.472) 3.445 2.899 ( 4.259 -4.597 6.391) 8.951 2.958 ( -1.359 -0.490 0.575) 1.555 3.205 ( 4.393 1.558 -1.550) 4.912 3.449 ( 0.442 1.264 -2.915) 3.207 3.553 ( -1.439 -4.084 -0.814) 4.405 3.889 ( -2.794 1.115 0.739) 3.097 4.017 ( 3.683 0.661 -0.082) 3.742 4.096 ( -3.544 5.248 -1.170) 6.440 6.397 ( 12.510 7.181 -0.001) 14.424 7.051 ( 0.587 0.495 -0.019) 0.768 ======================= Grid point 32 (24/242) ======================= q-point: ( 0.58 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -11.461 -0.997 -5.985) 12.968 1.235 ( 1.616 -11.707 -1.802) 11.955 1.654 ( -2.496 8.466 -2.917) 9.296 1.810 ( 4.369 -0.962 1.610) 4.755 1.842 ( 2.953 6.671 4.950) 8.816 2.266 ( 0.223 4.020 2.243) 4.609 2.427 ( 1.144 -1.448 -1.170) 2.185 2.729 ( -0.665 0.013 -0.009) 0.665 2.904 ( -3.880 4.588 -1.060) 6.101 2.968 ( 1.544 -0.551 0.246) 1.658 3.258 ( 5.929 -1.024 2.050) 6.357 3.428 ( 0.977 0.205 -3.011) 3.172 3.641 ( 0.503 -6.436 1.090) 6.547 3.825 ( -5.968 2.103 1.119) 6.425 3.969 ( -4.652 3.402 -1.492) 5.954 4.023 ( 2.168 2.611 0.390) 3.416 6.397 ( 13.589 6.306 0.030) 14.981 7.001 ( -4.882 3.043 -0.006) 5.753 ======================= Grid point 33 (25/242) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -9.970 -1.890 0.639) 10.168 1.455 ( 0.121 -10.442 -2.373) 10.709 1.493 ( -0.062 3.095 -3.050) 4.346 1.743 ( -1.273 6.045 7.347) 9.599 1.870 ( 6.619 1.699 -2.528) 7.286 2.157 ( -3.069 7.292 2.753) 8.377 2.487 ( 1.233 -2.378 -1.021) 2.866 2.698 ( -3.380 6.387 -4.360) 8.440 2.764 ( 0.056 1.841 0.260) 1.860 2.996 ( 1.171 -1.290 -0.012) 1.742 3.340 ( 4.263 -2.175 2.485) 5.393 3.421 ( 2.393 1.272 -1.977) 3.355 3.731 ( -6.065 2.597 1.270) 6.718 3.765 ( -2.924 -6.644 1.711) 7.458 3.884 ( -3.238 0.750 -1.529) 3.659 3.990 ( 1.555 3.226 0.475) 3.612 6.415 ( 13.801 5.886 0.041) 15.004 6.865 ( -9.648 5.404 0.019) 11.058 ======================= Grid point 34 (26/242) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -5.449 3.199 -0.082) 6.319 1.408 ( 2.191 6.930 4.924) 8.779 1.676 ( -3.033 -10.403 4.496) 11.732 1.716 ( 1.467 -4.715 -3.520) 6.064 1.841 ( 3.371 4.850 -5.002) 7.740 2.024 ( -2.315 6.234 2.495) 7.103 2.373 ( 0.868 15.645 -2.302) 15.837 2.623 ( -4.437 -6.867 -1.475) 8.307 2.799 ( 2.489 -2.009 -0.464) 3.232 3.034 ( 0.330 -2.340 0.291) 2.381 3.394 ( 1.764 0.880 -0.965) 2.195 3.432 ( 2.334 -0.639 2.907) 3.782 3.654 ( -1.595 1.408 0.175) 2.134 3.773 ( -6.935 -0.983 -1.385) 7.140 3.926 ( 0.517 -4.652 1.329) 4.866 3.952 ( 1.068 2.376 -0.055) 2.606 6.429 ( 12.888 6.304 0.012) 14.347 6.658 ( -12.526 7.049 0.033) 14.373 ======================= Grid point 35 (27/242) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -0.000 7.612 0.000) 7.612 1.243 ( -0.000 14.120 0.000) 14.120 1.673 ( -0.000 12.308 0.000) 12.308 1.818 ( 0.000 -5.988 -0.000) 5.988 1.912 ( 0.000 -12.198 -0.000) 12.198 1.933 ( -0.000 3.776 0.000) 3.776 2.101 ( -0.000 14.133 0.000) 14.133 2.769 ( 0.000 -12.464 -0.000) 12.464 2.846 ( 0.000 -2.196 -0.000) 2.196 3.083 ( 0.000 -3.122 -0.000) 3.122 3.365 ( -0.000 3.674 0.000) 3.674 3.446 ( 0.000 -0.242 -0.000) 0.242 3.691 ( 0.000 -3.550 -0.000) 3.550 3.723 ( -0.000 0.482 0.000) 0.482 3.923 ( -0.000 1.137 0.000) 1.137 4.011 ( 0.000 -3.952 -0.000) 3.952 6.410 ( -0.000 7.154 0.000) 7.154 6.438 ( -0.000 7.005 0.000) 7.005 ======================= Grid point 40 (28/242) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 5.529 -0.000 11.232) 12.520 0.915 ( 9.902 -0.000 12.317) 15.803 1.572 ( -0.669 0.000 -13.185) 13.202 1.758 ( 5.939 -0.000 -5.626) 8.180 2.024 ( 0.425 -0.000 3.228) 3.256 2.047 ( 26.894 -0.000 7.908) 28.033 2.459 ( 0.263 -0.000 1.186) 1.214 2.623 ( -8.752 0.000 -8.389) 12.123 2.868 ( -5.497 0.000 1.721) 5.760 3.067 ( -0.015 0.000 -3.906) 3.906 3.206 ( -6.472 0.000 -0.489) 6.490 3.632 ( -5.604 0.000 -2.623) 6.188 3.644 ( 9.061 -0.000 -0.071) 9.061 3.647 ( 3.924 -0.000 7.307) 8.294 3.887 ( 4.767 -0.000 -0.480) 4.791 4.428 ( -2.251 0.000 0.810) 2.393 6.659 ( 13.699 -0.000 -0.186) 13.700 6.713 ( 14.047 -0.000 0.344) 14.051 ======================= Grid point 41 (29/242) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 5.986 6.833 8.484) 12.429 1.193 ( 5.869 -11.057 10.504) 16.342 1.449 ( 0.382 5.039 -12.980) 13.929 1.812 ( 4.605 -2.287 -4.949) 7.137 2.024 ( -0.250 1.266 1.291) 1.825 2.343 ( 22.245 -4.271 7.854) 23.974 2.447 ( 1.614 1.745 -2.322) 3.323 2.542 ( -6.385 -1.469 -3.992) 7.672 2.818 ( -5.717 0.762 1.336) 5.920 3.041 ( -1.032 1.287 -0.872) 1.866 3.191 ( -2.071 -2.686 -0.695) 3.462 3.558 ( -5.583 0.683 -4.164) 6.998 3.612 ( 7.438 6.775 3.825) 10.763 3.817 ( 6.925 -4.341 3.113) 8.746 3.933 ( 4.658 -0.687 -0.835) 4.782 4.373 ( -5.004 2.427 -1.136) 5.676 6.681 ( 12.494 7.012 -0.001) 14.327 6.895 ( 10.647 -4.479 0.099) 11.551 ======================= Grid point 42 (30/242) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 6.638 2.718 3.308) 7.899 1.307 ( -2.350 2.257 -9.971) 10.490 1.477 ( 5.904 -8.600 8.238) 13.292 1.862 ( 4.887 -1.150 -3.425) 6.077 1.990 ( -0.058 2.855 0.093) 2.857 2.389 ( 1.248 2.222 -5.894) 6.421 2.508 ( -3.825 -0.348 -0.246) 3.849 2.652 ( 14.385 -6.408 6.712) 17.119 2.765 ( -3.523 0.619 0.680) 3.641 3.009 ( -1.011 1.791 3.614) 4.158 3.228 ( 2.073 -1.637 -1.657) 3.118 3.477 ( -6.395 0.618 -3.872) 7.502 3.584 ( 8.356 5.804 2.502) 10.477 3.911 ( 2.341 -0.107 1.306) 2.683 3.991 ( 4.776 -1.797 -0.520) 5.130 4.260 ( -6.457 3.655 -2.250) 7.753 6.661 ( 12.095 7.679 -0.010) 14.326 7.024 ( 5.513 -2.125 0.030) 5.908 ======================= Grid point 43 (31/242) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 7.070 -2.173 -3.093) 8.017 1.186 ( -6.841 3.279 -4.376) 8.758 1.691 ( 4.052 -6.940 6.779) 10.513 1.910 ( 0.530 0.214 -0.083) 0.577 1.919 ( 4.538 4.767 -2.625) 7.086 2.343 ( 1.325 1.407 -5.379) 5.716 2.472 ( -2.364 1.822 1.369) 3.284 2.718 ( -4.360 -0.698 0.580) 4.453 2.866 ( 4.138 -4.175 2.517) 6.395 3.004 ( 2.505 1.881 5.078) 5.967 3.267 ( 7.005 0.678 -1.307) 7.158 3.402 ( -5.340 -0.603 -3.175) 6.242 3.591 ( 8.158 3.054 1.632) 8.863 3.892 ( -2.915 1.921 0.554) 3.535 4.045 ( 2.385 -0.243 -0.836) 2.539 4.129 ( -5.820 3.826 -1.854) 7.207 6.639 ( 12.836 7.460 -0.015) 14.846 7.061 ( -0.115 0.480 -0.005) 0.494 ======================= Grid point 44 (32/242) ======================= q-point: ( 0.58 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -3.811 0.002 -9.666) 10.390 1.116 ( -1.641 -3.433 3.462) 5.144 1.771 ( -1.814 8.198 -1.709) 8.569 1.832 ( 3.158 -1.759 3.615) 5.112 1.952 ( 4.011 1.077 0.397) 4.172 2.327 ( 1.294 0.197 -1.610) 2.075 2.414 ( -2.763 2.765 1.302) 4.120 2.705 ( -2.403 -1.165 -0.262) 2.683 2.920 ( -0.956 -0.160 1.360) 1.670 3.008 ( 3.063 2.061 0.332) 3.707 3.291 ( 1.150 -0.262 -1.246) 1.715 3.416 ( 4.354 -1.391 -0.323) 4.582 3.633 ( 7.184 0.695 1.531) 7.378 3.815 ( -6.051 2.381 0.801) 6.552 3.969 ( -6.981 3.459 -2.588) 8.210 4.078 ( 1.489 1.590 0.327) 2.203 6.634 ( 13.876 6.770 0.007) 15.439 7.007 ( -5.617 2.948 -0.015) 6.344 ======================= Grid point 45 (33/242) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -6.162 -2.112 -2.382) 6.936 1.250 ( 1.088 -9.826 -0.735) 9.914 1.594 ( -1.614 8.642 -1.155) 8.867 1.845 ( 0.083 3.334 1.856) 3.816 1.961 ( 4.160 2.317 0.954) 4.856 2.271 ( -0.976 6.994 1.353) 7.191 2.409 ( -1.272 -4.302 -0.837) 4.563 2.710 ( -0.877 -0.891 -0.886) 1.532 2.859 ( -0.466 6.557 0.171) 6.575 3.002 ( 1.415 0.794 -0.301) 1.650 3.328 ( 1.094 -3.304 -0.306) 3.493 3.459 ( 4.055 0.849 -0.461) 4.168 3.686 ( -0.753 -0.223 1.081) 1.337 3.741 ( -0.443 1.035 1.880) 2.192 3.854 ( -5.845 1.341 -2.171) 6.378 4.053 ( 0.741 2.630 0.248) 2.744 6.647 ( 14.166 6.315 0.023) 15.510 6.866 ( -10.454 5.100 -0.010) 11.631 ======================= Grid point 46 (34/242) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.000 -3.246 -0.000) 3.246 1.444 ( 0.000 -12.664 -0.000) 12.664 1.481 ( -0.000 2.993 0.000) 2.993 1.765 ( -0.000 5.849 0.000) 5.849 1.930 ( -0.000 4.037 0.000) 4.037 2.136 ( -0.000 7.603 0.000) 7.603 2.487 ( 0.000 -5.542 -0.000) 5.542 2.626 ( -0.000 11.762 0.000) 11.762 2.785 ( 0.000 -0.189 -0.000) 0.189 3.008 ( 0.000 -0.924 -0.000) 0.924 3.386 ( 0.000 -2.081 -0.000) 2.081 3.460 ( -0.000 0.953 0.000) 0.953 3.655 ( -0.000 0.559 0.000) 0.559 3.744 ( -0.000 0.979 0.000) 0.979 3.850 ( 0.000 -3.943 -0.000) 3.943 4.007 ( -0.000 3.076 0.000) 3.076 6.654 ( -0.000 6.891 0.000) 6.891 6.665 ( -0.000 6.090 0.000) 6.090 ======================= Grid point 53 (35/242) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 2.805 -0.000 9.697) 10.094 1.145 ( 4.899 -0.000 9.321) 10.530 1.447 ( 0.648 -0.000 -12.172) 12.190 1.776 ( 2.139 -0.000 -7.018) 7.337 2.048 ( 2.253 -0.000 -0.112) 2.256 2.458 ( -4.243 0.000 -3.125) 5.270 2.474 ( 1.522 -0.000 -0.029) 1.523 2.533 ( 18.640 -0.000 6.944) 19.891 2.783 ( -4.329 0.000 0.521) 4.360 3.057 ( 1.278 -0.000 -0.057) 1.279 3.153 ( 0.613 -0.000 1.266) 1.406 3.496 ( -5.513 0.000 -4.297) 6.990 3.803 ( 8.259 -0.000 0.710) 8.289 3.813 ( 6.349 -0.000 5.866) 8.644 3.964 ( 4.441 -0.000 -1.052) 4.564 4.323 ( -8.483 0.000 -3.245) 9.082 6.862 ( 9.441 -0.000 -0.132) 9.442 6.923 ( 9.523 -0.000 0.207) 9.525 ======================= Grid point 54 (36/242) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 4.412 6.396 6.913) 10.400 1.262 ( -2.515 -1.795 -2.359) 3.887 1.434 ( 5.000 -3.963 -0.396) 6.392 1.802 ( 0.604 -4.247 -5.742) 7.168 2.057 ( 4.495 2.190 -0.631) 5.040 2.402 ( -1.235 1.846 -2.988) 3.723 2.494 ( 1.535 -0.252 0.003) 1.556 2.675 ( -0.017 -1.438 3.878) 4.136 2.780 ( 5.439 -0.584 1.229) 5.607 3.060 ( 2.274 1.490 3.843) 4.707 3.223 ( 7.020 -2.573 1.692) 7.666 3.421 ( -5.811 0.849 -4.263) 7.257 3.779 ( 7.432 6.475 2.725) 10.226 3.937 ( 3.340 -1.066 2.066) 4.069 3.997 ( 3.711 -1.012 -1.220) 4.035 4.212 ( -10.020 0.923 -4.383) 10.976 6.871 ( 9.003 5.555 -0.034) 10.579 7.030 ( 4.759 -2.285 0.059) 5.279 ======================= Grid point 55 (37/242) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 6.249 4.040 2.228) 7.768 1.176 ( -4.405 3.452 -5.275) 7.691 1.607 ( 2.118 -8.483 5.313) 10.231 1.866 ( 0.481 -4.653 -2.573) 5.339 2.038 ( 4.745 4.782 -1.265) 6.854 2.346 ( -0.376 2.012 -3.758) 4.279 2.501 ( 1.152 1.219 0.851) 1.881 2.667 ( -4.194 -0.865 0.599) 4.324 2.848 ( 1.333 -1.904 1.261) 2.644 3.082 ( 3.158 1.641 4.537) 5.766 3.326 ( -1.908 1.510 -3.583) 4.331 3.363 ( 8.731 -1.843 2.386) 9.237 3.752 ( 7.748 5.411 2.317) 9.730 3.908 ( -3.716 3.085 -0.296) 4.839 4.042 ( -0.657 -0.351 -2.225) 2.346 4.106 ( -5.059 0.410 -1.942) 5.435 6.854 ( 9.721 5.731 -0.027) 11.285 7.065 ( -0.703 0.398 0.017) 0.808 ======================= Grid point 56 (38/242) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 0.633 5.843 -4.174) 7.208 1.093 ( -1.439 0.327 1.628) 2.197 1.767 ( 0.376 -6.029 2.322) 6.472 1.926 ( 1.060 2.714 3.486) 4.544 1.964 ( 1.953 1.976 -4.334) 5.147 2.307 ( -0.365 0.217 -2.239) 2.279 2.473 ( 0.115 3.322 0.989) 3.468 2.659 ( -2.136 -1.430 -0.110) 2.573 2.892 ( -0.471 -2.579 0.817) 2.746 3.080 ( 2.357 2.962 1.064) 3.932 3.263 ( -3.217 0.079 -1.904) 3.739 3.484 ( 9.519 0.524 1.918) 9.724 3.757 ( 8.438 3.441 2.189) 9.372 3.807 ( -5.932 2.618 -0.246) 6.489 3.944 ( -7.938 3.151 -3.270) 9.145 4.104 ( 0.831 0.150 0.101) 0.851 6.848 ( 10.582 5.307 -0.009) 11.838 7.005 ( -6.017 3.038 -0.001) 6.740 ======================= Grid point 57 (39/242) ======================= q-point: ( 0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -0.000 3.820 0.000) 3.820 1.133 ( 0.000 -4.568 -0.000) 4.568 1.746 ( -0.000 9.149 0.000) 9.149 1.875 ( 0.000 -0.065 -0.000) 0.065 1.993 ( 0.000 -0.845 -0.000) 0.845 2.321 ( 0.000 -2.283 -0.000) 2.283 2.399 ( -0.000 5.271 0.000) 5.271 2.677 ( 0.000 -1.780 -0.000) 1.780 2.920 ( -0.000 0.349 0.000) 0.349 3.040 ( -0.000 2.726 0.000) 2.726 3.267 ( 0.000 -2.743 -0.000) 2.743 3.507 ( -0.000 1.763 0.000) 1.763 3.725 ( -0.000 3.493 0.000) 3.493 3.790 ( -0.000 1.587 0.000) 1.587 3.822 ( -0.000 2.020 0.000) 2.020 4.093 ( -0.000 1.577 0.000) 1.577 6.847 ( -0.000 4.563 0.000) 4.563 6.869 ( -0.000 5.587 0.000) 5.587 ======================= Grid point 67 (40/242) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.813 0.000 4.750) 4.819 1.232 ( -0.698 0.000 3.111) 3.188 1.416 ( 4.560 -0.000 -6.196) 7.693 1.748 ( 1.424 -0.000 -4.131) 4.370 2.119 ( 5.348 -0.000 -0.529) 5.374 2.400 ( -1.248 0.000 -0.638) 1.402 2.515 ( 3.490 -0.000 -0.820) 3.585 2.653 ( -4.226 0.000 1.673) 4.545 2.821 ( 2.517 -0.000 1.650) 3.009 3.111 ( 2.709 -0.000 3.752) 4.628 3.312 ( 14.408 -0.000 5.484) 15.417 3.360 ( -5.556 0.000 -4.743) 7.305 3.919 ( 2.881 -0.000 0.636) 2.950 3.944 ( 3.904 -0.000 2.893) 4.859 4.016 ( 2.386 -0.000 -0.922) 2.558 4.094 ( -11.451 0.000 -6.035) 12.944 6.983 ( 4.476 -0.000 -0.065) 4.477 7.046 ( 4.437 -0.000 0.075) 4.437 ======================= Grid point 68 (41/242) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 1.504 2.172 3.488) 4.375 1.185 ( -1.845 4.034 -3.225) 5.484 1.502 ( 1.854 -6.894 0.416) 7.151 1.781 ( 0.811 -3.803 -1.793) 4.282 2.137 ( 3.671 2.505 -0.515) 4.473 2.372 ( -0.456 2.090 -0.727) 2.259 2.535 ( 2.259 0.713 -0.139) 2.373 2.627 ( -2.916 -0.382 0.461) 2.977 2.837 ( -0.339 -0.501 0.816) 1.016 3.148 ( 2.936 0.811 4.075) 5.088 3.286 ( -4.775 0.726 -4.217) 6.412 3.479 ( 14.559 -0.556 5.110) 15.439 3.871 ( -5.633 2.238 -1.161) 6.172 3.920 ( -0.864 4.132 -1.055) 4.351 4.020 ( -0.781 0.980 -1.572) 2.011 4.057 ( -0.050 -2.837 -0.362) 2.861 6.989 ( 4.216 2.524 -0.030) 4.914 7.069 ( 0.172 0.711 0.027) 0.732 ======================= Grid point 69 (42/242) ======================= q-point: ( 0.58 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -0.000 7.588 0.000) 7.588 1.098 ( -0.000 0.735 0.000) 0.735 1.646 ( 0.000 -8.365 -0.000) 8.365 1.864 ( 0.000 -5.538 -0.000) 5.538 2.081 ( -0.000 6.022 0.000) 6.022 2.325 ( -0.000 2.380 0.000) 2.380 2.522 ( -0.000 1.935 0.000) 1.935 2.627 ( 0.000 -1.015 -0.000) 1.015 2.853 ( 0.000 -1.616 -0.000) 1.616 3.146 ( -0.000 2.566 0.000) 2.566 3.241 ( -0.000 0.199 0.000) 0.199 3.564 ( -0.000 1.150 0.000) 1.150 3.797 ( -0.000 0.877 0.000) 0.877 3.864 ( -0.000 3.175 0.000) 3.175 3.957 ( -0.000 4.139 0.000) 4.139 4.097 ( 0.000 -1.464 -0.000) 1.464 6.973 ( -0.000 2.695 0.000) 2.695 7.024 ( -0.000 3.356 0.000) 3.356 ======================= Grid point 82 (43/242) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.000 0.000 -0.000) 0.000 1.227 ( 0.002 -0.000 0.003) 0.004 1.441 ( -0.001 0.000 0.002) 0.002 1.748 ( -0.000 0.000 -0.000) 0.000 2.174 ( 0.000 -0.000 0.001) 0.001 2.388 ( 0.000 -0.000 0.000) 0.000 2.555 ( 0.000 -0.000 0.000) 0.000 2.610 ( -0.000 0.000 0.000) 0.000 2.832 ( -0.000 0.000 0.000) 0.000 3.188 ( 0.001 -0.000 0.001) 0.001 3.250 ( -0.000 0.000 -0.000) 0.000 3.579 ( -0.000 0.000 0.000) 0.000 3.809 ( -0.000 0.000 0.000) 0.000 3.991 ( 0.000 -0.000 0.000) 0.000 4.005 ( 0.000 -0.000 0.000) 0.000 4.032 ( 0.000 -0.000 -0.000) 0.000 7.021 ( 0.000 -0.000 0.000) 0.000 7.084 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 151 (44/242) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.164 ( 13.521 -0.000 10.431) 17.076 0.382 ( 1.657 -0.000 18.244) 18.319 0.643 ( 2.479 -0.000 31.944) 32.040 1.404 ( 0.544 -0.000 -10.118) 10.132 1.795 ( -5.345 0.000 -10.100) 11.427 1.922 ( -0.924 0.000 10.138) 10.180 2.323 ( 0.575 -0.000 1.771) 1.862 2.906 ( -0.353 0.000 -18.709) 18.713 3.008 ( 0.981 -0.000 1.640) 1.911 3.187 ( 0.507 -0.000 -0.452) 0.679 3.577 ( -14.721 0.000 0.417) 14.727 3.579 ( 0.774 -0.000 -0.714) 1.053 3.834 ( 2.380 -0.000 7.961) 8.309 3.927 ( 1.078 -0.000 -0.330) 1.128 4.000 ( -4.027 0.000 3.882) 5.593 4.629 ( 14.640 -0.000 -2.705) 14.888 6.108 ( -0.162 0.000 0.059) 0.173 6.127 ( 0.436 -0.000 -0.169) 0.468 ======================= Grid point 152 (45/242) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 18.950 -5.141 8.869) 21.545 0.496 ( 3.271 -4.125 14.533) 15.458 1.011 ( 8.976 -16.936 22.901) 29.864 1.434 ( 3.316 -3.903 -11.211) 12.325 1.713 ( -3.339 0.254 -11.738) 12.206 2.017 ( -0.336 -4.481 8.994) 10.054 2.342 ( 3.975 1.395 0.292) 4.222 2.820 ( -1.286 -0.527 -17.268) 17.323 3.024 ( -0.593 -0.819 0.976) 1.406 3.187 ( -0.431 -0.094 -0.715) 0.840 3.449 ( -7.213 1.651 5.011) 8.937 3.600 ( -3.091 -0.424 0.023) 3.120 3.813 ( -0.844 6.869 7.470) 10.183 3.878 ( -8.692 1.536 -0.138) 8.828 3.951 ( -5.884 1.478 1.603) 6.275 4.326 ( -4.459 12.736 7.838) 15.605 6.132 ( 1.810 -0.985 0.030) 2.061 6.194 ( 8.098 -4.108 -0.089) 9.080 ======================= Grid point 153 (46/242) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 1.607 -7.217 7.124) 10.267 0.751 ( 16.377 -6.683 7.529) 19.224 1.379 ( 2.862 -7.009 -7.619) 10.741 1.565 ( 8.817 -11.522 12.068) 18.871 1.625 ( -0.768 0.522 -11.071) 11.110 2.124 ( 0.155 -3.729 8.305) 9.105 2.328 ( 3.094 3.384 -1.385) 4.790 2.764 ( -1.893 -1.509 -11.107) 11.368 3.040 ( -1.770 -1.838 -0.064) 2.553 3.154 ( -3.309 1.984 -0.869) 3.955 3.395 ( -3.249 4.674 7.147) 9.137 3.528 ( -6.820 2.427 0.806) 7.284 3.694 ( -0.014 7.254 4.785) 8.690 3.810 ( -5.383 -2.590 -3.278) 6.814 3.876 ( -5.142 1.289 -1.023) 5.399 4.215 ( 6.593 7.445 2.361) 10.221 6.165 ( 1.755 -0.737 0.024) 1.903 6.387 ( 13.197 -6.868 -0.089) 14.878 ======================= Grid point 154 (47/242) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -0.255 -6.049 -0.563) 6.080 1.025 ( 14.068 -5.980 7.203) 16.898 1.375 ( -1.523 -2.146 -14.252) 14.492 1.598 ( 3.775 -2.844 -8.464) 9.694 1.896 ( 5.952 -5.808 10.122) 13.101 2.227 ( 2.658 -1.044 3.649) 4.634 2.306 ( 1.499 -1.945 6.430) 6.883 2.728 ( -3.085 -1.322 -5.554) 6.490 3.011 ( -4.855 3.617 2.238) 6.455 3.078 ( -3.281 2.017 -1.836) 4.267 3.301 ( -1.525 3.496 2.299) 4.453 3.430 ( -5.624 3.491 1.911) 6.890 3.675 ( 6.015 0.475 -0.256) 6.039 3.802 ( -4.704 -2.314 -2.061) 5.633 3.841 ( 0.665 -0.950 -2.241) 2.523 4.156 ( 6.203 7.146 0.394) 9.471 6.180 ( 0.509 0.207 -0.001) 0.549 6.629 ( 13.564 -7.076 -0.075) 15.299 ======================= Grid point 155 (48/242) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 1.392 -6.884 -5.460) 8.896 1.257 ( 12.149 -3.499 4.847) 13.540 1.363 ( 0.273 -4.336 -8.810) 9.823 1.706 ( 4.535 -7.664 -4.118) 9.812 1.943 ( -0.415 2.544 0.998) 2.764 2.163 ( -1.020 6.791 2.007) 7.155 2.463 ( 1.372 -2.341 4.769) 5.486 2.760 ( 1.317 -5.120 5.139) 7.373 2.903 ( -3.303 3.887 2.561) 5.708 3.008 ( -2.028 1.723 -1.844) 3.238 3.253 ( -3.496 1.985 -2.253) 4.608 3.376 ( 0.020 -0.245 1.161) 1.187 3.706 ( 0.855 -1.022 -2.516) 2.847 3.827 ( 1.828 -2.165 -1.261) 3.102 3.866 ( 2.387 -1.150 -1.196) 2.907 4.084 ( 4.269 6.414 0.109) 7.705 6.167 ( -0.770 1.014 0.011) 1.273 6.843 ( 10.355 -5.392 -0.051) 11.675 ======================= Grid point 156 (49/242) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 5.854 -11.741 -6.915) 14.830 1.326 ( 3.231 -0.322 -4.609) 5.637 1.513 ( 4.845 -7.400 4.580) 9.961 1.767 ( -4.179 3.706 1.539) 5.794 1.918 ( -0.890 0.841 -1.310) 1.793 2.079 ( 5.964 1.130 0.547) 6.095 2.438 ( -3.324 2.355 0.075) 4.074 2.782 ( -1.020 3.421 1.617) 3.919 2.916 ( -0.767 0.723 1.577) 1.897 3.030 ( 3.580 -4.218 3.238) 6.411 3.161 ( -3.763 2.619 -1.291) 4.763 3.405 ( 0.074 -1.589 -0.674) 1.727 3.727 ( -2.678 -4.220 -2.480) 5.580 3.851 ( 4.590 1.787 -0.015) 4.926 3.914 ( 2.408 -1.552 -0.935) 3.014 4.026 ( 1.952 3.567 0.470) 4.093 6.141 ( -0.929 0.909 0.067) 1.301 6.983 ( 5.435 -2.833 -0.024) 6.129 ======================= Grid point 157 (50/242) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 5.084 -13.823 -10.264) 17.952 1.337 ( -0.579 -0.844 0.347) 1.081 1.612 ( -7.063 7.722 0.752) 10.492 1.636 ( 1.031 0.357 4.629) 4.755 1.856 ( 0.092 1.557 4.211) 4.491 2.192 ( 4.771 -2.295 -0.709) 5.341 2.393 ( -1.172 -1.139 1.357) 2.124 2.718 ( -1.499 3.534 -2.900) 4.811 2.843 ( -1.083 5.236 -2.664) 5.974 3.043 ( -3.072 0.807 0.765) 3.267 3.194 ( 3.806 -2.585 3.992) 6.091 3.408 ( -1.398 -0.172 -1.547) 2.093 3.787 ( -0.073 -4.432 -1.136) 4.576 3.868 ( 3.021 0.522 2.720) 4.098 3.928 ( 0.211 0.750 -1.819) 1.979 4.001 ( -1.290 0.013 0.295) 1.324 6.129 ( 0.000 -0.014 0.115) 0.115 7.032 ( 0.020 -0.028 -0.001) 0.034 ======================= Grid point 158 (51/242) ======================= q-point: (-0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -9.714 0.810 2.718) 10.119 1.415 ( -5.526 8.726 3.732) 10.983 1.504 ( 7.266 -9.500 -8.952) 14.940 1.630 ( 2.745 -0.187 -0.751) 2.852 1.888 ( -2.408 -0.980 4.841) 5.495 2.172 ( -3.248 2.906 1.686) 4.673 2.430 ( -3.307 4.864 -0.458) 5.900 2.581 ( 1.937 2.112 -5.658) 6.342 2.797 ( 0.844 -1.048 -0.282) 1.375 3.037 ( -1.267 -1.504 2.144) 2.909 3.281 ( 4.453 -1.941 2.744) 5.579 3.381 ( -1.737 0.869 -1.699) 2.580 3.832 ( 4.369 1.326 0.715) 4.622 3.868 ( -5.326 1.634 -1.448) 5.756 3.918 ( 0.668 -0.983 1.744) 2.110 4.006 ( -4.029 -3.965 -0.736) 5.701 6.142 ( 0.917 -0.894 0.099) 1.285 6.985 ( -5.388 2.796 0.012) 6.070 ======================= Grid point 159 (52/242) ======================= q-point: (-0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -15.244 4.978 0.870) 16.060 1.273 ( 0.128 10.283 9.199) 13.798 1.620 ( 3.688 -0.517 -2.930) 4.739 1.715 ( 3.504 -7.805 -10.313) 13.399 1.843 ( -4.837 3.858 1.085) 6.282 2.105 ( -3.674 5.336 3.793) 7.507 2.178 ( -6.624 7.063 -1.944) 9.876 2.673 ( 5.507 -4.746 -0.599) 7.294 2.866 ( 1.368 -5.746 -0.101) 5.908 3.084 ( 0.122 -3.189 2.748) 4.212 3.332 ( -1.646 2.115 -1.438) 3.042 3.367 ( 5.601 -1.290 2.963) 6.466 3.752 ( -7.115 3.964 -2.821) 8.620 3.842 ( 3.201 1.403 1.135) 3.675 3.927 ( -1.564 -0.231 1.312) 2.054 4.051 ( -3.842 -4.966 -1.809) 6.534 6.168 ( 0.748 -0.923 0.026) 1.188 6.845 ( -10.292 5.395 0.005) 11.620 ======================= Grid point 160 (53/242) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -14.905 7.049 1.276) 16.537 1.075 ( -5.410 14.313 4.511) 15.953 1.475 ( -8.127 15.505 -1.037) 17.536 1.718 ( 2.157 3.689 -5.896) 7.281 1.819 ( 2.847 -3.250 -6.331) 7.665 2.013 ( -1.298 1.341 7.729) 7.951 2.162 ( -3.163 -4.489 0.694) 5.535 2.793 ( 4.944 -4.161 -0.667) 6.497 3.003 ( 3.044 -7.140 -0.689) 7.793 3.170 ( -0.372 -5.489 1.447) 5.688 3.272 ( -0.270 2.308 1.151) 2.593 3.454 ( 7.605 -0.585 3.164) 8.258 3.605 ( -6.762 3.959 -2.605) 8.257 3.856 ( 2.317 0.041 -0.033) 2.318 3.927 ( -0.849 -0.498 1.914) 2.152 4.074 ( -4.172 -2.939 -3.402) 6.133 6.179 ( -0.502 -0.086 -0.045) 0.512 6.631 ( -13.491 7.114 -0.021) 15.252 ======================= Grid point 161 (54/242) ======================= q-point: (-0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -11.748 10.733 2.217) 16.066 0.746 ( -14.138 14.099 -2.248) 20.093 1.084 ( -6.746 22.360 10.137) 25.461 1.638 ( 0.175 3.354 -9.991) 10.541 1.856 ( 1.704 -1.083 -2.291) 3.054 2.016 ( -3.549 0.708 5.419) 6.516 2.235 ( 0.354 -4.053 2.265) 4.657 2.889 ( 3.074 -3.415 -1.422) 4.810 3.107 ( 1.743 -3.148 -2.431) 4.342 3.149 ( -0.450 3.267 -6.233) 7.051 3.414 ( 2.236 -10.808 10.079) 14.947 3.497 ( -3.102 0.196 0.050) 3.109 3.559 ( 11.819 1.054 2.717) 12.173 3.882 ( 3.024 -0.586 -0.261) 3.091 3.951 ( 0.123 -1.475 2.466) 2.876 4.049 ( -3.736 -0.287 -3.928) 5.428 6.162 ( -1.673 0.796 -0.067) 1.854 6.388 ( -13.123 6.930 -0.060) 14.841 ======================= Grid point 162 (55/242) ======================= q-point: (-0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( -13.569 13.891 -1.190) 19.455 0.406 ( -12.241 8.300 9.626) 17.646 0.740 ( -2.532 20.153 22.327) 30.183 1.524 ( 0.160 4.343 -12.612) 13.339 1.858 ( -1.711 -0.771 -5.248) 5.574 1.970 ( -3.197 3.880 5.802) 7.677 2.302 ( 0.078 -1.821 2.808) 3.347 2.944 ( 0.912 -2.574 -6.247) 6.817 3.043 ( -0.585 3.089 -8.226) 8.806 3.166 ( 2.546 -1.180 -0.193) 2.812 3.501 ( -3.461 -4.809 5.133) 7.840 3.639 ( 6.496 -1.956 2.702) 7.303 3.706 ( 8.201 -5.372 7.714) 12.475 3.919 ( -3.697 -2.541 -1.221) 4.649 3.990 ( -0.897 -1.474 2.956) 3.423 4.063 ( 21.300 -0.852 8.860) 23.085 6.130 ( -1.644 0.880 -0.019) 1.865 6.194 ( -7.984 4.245 -0.122) 9.043 ======================= Grid point 164 (56/242) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 6.862 -0.000 14.692) 16.215 0.614 ( 17.525 -0.000 9.949) 20.152 1.069 ( 16.565 -0.000 24.367) 29.464 1.416 ( 9.594 -0.000 -8.524) 12.834 1.646 ( -1.194 0.000 -12.066) 12.124 2.019 ( 1.423 -0.000 8.797) 8.911 2.395 ( 4.727 -0.000 0.093) 4.728 2.716 ( -0.615 0.000 -20.898) 20.907 3.016 ( -2.981 0.000 2.745) 4.052 3.152 ( -3.550 0.000 -1.161) 3.735 3.418 ( -2.457 0.000 2.066) 3.210 3.617 ( 2.864 -0.000 1.688) 3.324 3.764 ( -20.172 0.000 3.504) 20.474 3.875 ( -2.702 0.000 2.694) 3.815 3.903 ( -11.039 0.000 5.117) 12.167 4.405 ( -3.971 0.000 5.496) 6.780 6.192 ( 9.318 -0.000 0.018) 9.318 6.223 ( 10.104 -0.000 0.000) 10.104 ======================= Grid point 165 (57/242) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 4.252 2.214 14.225) 15.012 0.852 ( 16.546 -4.611 8.752) 19.277 1.335 ( 8.798 -1.119 -0.888) 8.913 1.539 ( 11.853 -6.873 2.783) 13.981 1.600 ( 5.796 -0.914 -3.688) 6.931 2.093 ( -0.203 -3.626 6.037) 7.045 2.397 ( 2.981 3.344 -3.568) 5.727 2.659 ( 0.250 -2.720 -14.624) 14.877 3.001 ( -3.074 -0.769 1.982) 3.738 3.114 ( -5.640 -0.204 -1.655) 5.881 3.433 ( 0.459 -0.889 2.089) 2.316 3.546 ( -11.587 5.636 4.669) 13.705 3.682 ( -3.527 -2.425 -0.571) 4.318 3.805 ( -8.075 2.991 4.855) 9.886 3.843 ( -2.180 0.671 -0.357) 2.309 4.375 ( 3.058 4.584 1.515) 5.715 6.238 ( 9.826 3.068 0.030) 10.294 6.400 ( 14.607 -5.848 -0.033) 15.734 ======================= Grid point 166 (58/242) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.680 -0.467 9.626) 9.661 1.108 ( 15.613 -4.072 6.571) 17.422 1.294 ( 0.283 0.755 -12.655) 12.681 1.588 ( 7.194 0.035 -6.844) 9.929 1.918 ( 12.213 -6.542 13.199) 19.136 2.207 ( 2.407 -7.922 7.192) 10.967 2.323 ( 1.156 3.718 -7.357) 8.324 2.647 ( -2.001 -1.501 -7.220) 7.641 2.993 ( -6.073 -0.162 2.221) 6.468 3.057 ( -2.955 0.114 -2.433) 3.829 3.374 ( -8.750 4.222 0.803) 9.748 3.436 ( -1.296 2.961 5.272) 6.184 3.675 ( -3.939 -1.166 -3.260) 5.244 3.760 ( 1.698 -0.447 1.629) 2.395 3.842 ( 2.685 -0.248 0.258) 2.709 4.313 ( 3.159 6.060 -0.762) 6.876 6.260 ( 8.631 4.051 0.002) 9.534 6.639 ( 14.768 -6.308 -0.043) 16.059 ======================= Grid point 167 (59/242) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -0.982 -1.928 2.911) 3.627 1.238 ( 1.821 -4.659 -8.236) 9.636 1.366 ( 13.675 -1.914 4.417) 14.497 1.648 ( 7.928 -2.969 -4.302) 9.496 2.005 ( -0.641 3.229 3.590) 4.871 2.234 ( 0.869 3.478 -6.086) 7.063 2.475 ( 6.539 -4.583 8.081) 11.360 2.653 ( 0.229 -8.035 -0.357) 8.047 2.919 ( -6.921 1.809 1.398) 7.289 3.024 ( -1.451 2.150 -0.263) 2.607 3.257 ( -4.196 2.930 -1.243) 5.266 3.400 ( 0.585 2.134 2.907) 3.653 3.635 ( -6.218 -1.677 -3.255) 7.216 3.836 ( 6.558 -2.152 0.241) 6.906 3.880 ( 3.928 -0.223 0.082) 3.935 4.220 ( 1.537 6.449 -1.472) 6.791 6.250 ( 7.265 5.033 -0.001) 8.838 6.851 ( 11.319 -4.803 -0.036) 12.296 ======================= Grid point 168 (60/242) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 1.333 -7.878 -2.997) 8.534 1.293 ( -1.263 -3.585 -3.543) 5.196 1.527 ( 12.736 -1.717 4.338) 13.564 1.774 ( 3.798 -3.087 0.264) 4.901 1.918 ( -1.781 3.410 -1.563) 4.153 2.170 ( 3.328 3.132 -3.340) 5.661 2.470 ( -0.929 3.439 -0.282) 3.574 2.833 ( -3.967 2.827 1.624) 5.135 2.910 ( 3.299 -6.586 7.436) 10.467 2.975 ( 0.248 -1.421 -1.100) 1.814 3.177 ( -2.328 2.500 -0.279) 3.428 3.396 ( 1.609 0.537 -0.756) 1.857 3.610 ( -5.705 -3.385 -2.193) 6.987 3.905 ( 1.533 -0.310 0.329) 1.599 3.923 ( 6.600 -0.255 -0.204) 6.608 4.116 ( -0.172 5.585 -1.176) 5.710 6.223 ( 6.959 5.195 0.043) 8.685 6.990 ( 6.180 -2.386 -0.024) 6.624 ======================= Grid point 169 (61/242) ======================= q-point: ( 0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.514 -11.460 -9.339) 14.792 1.318 ( -2.177 -2.305 2.966) 4.342 1.674 ( 7.225 -0.745 4.798) 8.705 1.694 ( -3.482 6.650 -0.940) 7.565 1.902 ( -0.693 1.583 0.276) 1.750 2.200 ( 7.209 -1.877 -1.209) 7.547 2.405 ( -0.478 2.564 -0.019) 2.608 2.755 ( -2.407 3.277 -0.808) 4.146 2.899 ( 0.002 2.775 -2.010) 3.426 3.032 ( -4.317 0.979 1.768) 4.766 3.203 ( 4.623 -2.720 4.426) 6.954 3.389 ( -0.313 0.117 -2.533) 2.555 3.657 ( -1.888 -7.047 -0.518) 7.313 3.903 ( -1.484 0.817 0.657) 1.817 3.963 ( 4.479 1.366 -0.091) 4.684 4.022 ( -2.186 3.662 -0.682) 4.319 6.204 ( 7.824 4.442 0.097) 8.998 7.037 ( 0.639 0.298 -0.009) 0.705 ======================= Grid point 170 (62/242) ======================= q-point: (-0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -8.556 -8.771 -7.341) 14.284 1.384 ( 1.176 -4.878 -0.516) 5.045 1.529 ( -2.399 6.666 1.623) 7.268 1.734 ( 5.950 3.896 2.758) 7.628 1.868 ( -2.742 0.261 3.206) 4.227 2.213 ( -1.799 4.067 -0.947) 4.547 2.435 ( 3.635 -3.625 0.808) 5.197 2.658 ( -0.027 6.046 -4.664) 7.636 2.816 ( -1.979 4.345 0.937) 4.866 3.004 ( -1.975 -1.167 1.476) 2.728 3.295 ( 3.884 -2.271 2.646) 5.220 3.373 ( 0.125 0.252 -2.252) 2.270 3.788 ( 0.709 -7.586 0.096) 7.619 3.851 ( -5.242 1.833 -0.210) 5.557 3.945 ( -4.631 1.675 -0.835) 4.995 3.960 ( 2.703 2.497 1.019) 3.818 6.210 ( 8.834 3.509 0.103) 9.506 6.991 ( -4.759 3.029 0.003) 5.642 ======================= Grid point 171 (63/242) ======================= q-point: (-0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -13.270 1.069 0.635) 13.328 1.439 ( 0.669 3.110 2.656) 4.144 1.505 ( 3.982 -6.619 -10.888) 13.350 1.724 ( 6.326 4.077 1.590) 7.692 1.852 ( -4.469 -0.160 3.269) 5.540 2.096 ( -4.999 3.413 -1.412) 6.215 2.391 ( -0.913 13.426 3.870) 14.003 2.631 ( 4.038 -4.971 -1.533) 6.585 2.778 ( -2.355 -1.823 0.294) 2.993 3.040 ( -0.270 -2.974 1.397) 3.296 3.345 ( 0.546 0.587 -2.217) 2.358 3.400 ( 5.285 -2.017 3.181) 6.490 3.741 ( -7.225 3.434 -1.470) 8.133 3.870 ( -3.446 0.995 -1.764) 3.997 3.908 ( -0.578 -3.563 -1.374) 3.862 3.953 ( -0.063 -0.752 2.198) 2.324 6.232 ( 8.864 3.264 0.048) 9.446 6.854 ( -9.527 5.607 -0.002) 11.054 ======================= Grid point 172 (64/242) ======================= q-point: (-0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -11.755 5.921 3.186) 13.542 1.271 ( -5.005 13.652 -2.344) 14.728 1.642 ( 5.004 -5.410 -10.793) 13.069 1.692 ( 1.655 2.526 -0.605) 3.080 1.811 ( 1.732 5.698 -3.451) 6.883 2.061 ( -3.296 -3.630 3.519) 6.035 2.175 ( -0.496 11.510 10.457) 15.558 2.768 ( 5.312 -5.162 0.038) 7.407 2.835 ( -3.564 -8.507 -0.188) 9.226 3.102 ( -0.453 -3.671 1.812) 4.119 3.319 ( 1.627 2.097 -1.478) 3.038 3.493 ( 1.796 -1.320 2.677) 3.483 3.623 ( -0.933 2.811 -1.117) 3.166 3.818 ( -6.299 -1.349 -2.350) 6.857 3.917 ( 0.535 0.319 0.058) 0.626 4.002 ( -0.428 -3.072 -1.041) 3.271 6.245 ( 7.789 3.912 -0.021) 8.717 6.643 ( -12.506 7.417 -0.029) 14.540 ======================= Grid point 173 (65/242) ======================= q-point: (-0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -8.819 8.518 5.482) 13.431 0.927 ( -5.798 17.108 -7.046) 19.390 1.491 ( 0.992 19.417 12.639) 23.190 1.678 ( 1.074 5.640 -11.111) 12.507 1.770 ( 1.326 -6.539 -14.188) 15.678 2.073 ( 0.392 4.232 9.954) 10.824 2.175 ( -0.626 -4.834 6.025) 7.750 2.858 ( 2.462 -2.413 -1.838) 3.907 3.000 ( -0.010 -9.523 -0.342) 9.529 3.157 ( -0.662 -1.421 -0.720) 1.725 3.320 ( 0.237 -2.781 4.573) 5.358 3.464 ( -2.821 -0.737 -0.462) 2.952 3.684 ( 10.308 0.131 2.992) 10.735 3.789 ( -7.166 -3.966 -2.158) 8.470 3.927 ( -0.274 -1.335 0.378) 1.414 4.032 ( 0.927 -1.625 -2.811) 3.377 6.233 ( 6.609 4.794 -0.048) 8.165 6.403 ( -11.831 7.432 -0.069) 13.972 ======================= Grid point 174 (66/242) ======================= q-point: (-0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -1.000 12.664 5.745) 13.942 0.594 ( -0.794 13.755 1.123) 13.823 1.211 ( 3.746 21.833 17.443) 28.195 1.546 ( 0.362 4.440 -12.273) 13.057 1.779 ( -2.302 -2.089 -12.727) 13.101 2.053 ( -0.771 3.541 10.182) 10.808 2.272 ( 1.611 -3.605 1.826) 4.350 2.879 ( -0.895 -1.320 -7.271) 7.444 3.063 ( 0.953 1.942 -4.451) 4.949 3.157 ( 1.270 -1.870 0.262) 2.276 3.410 ( -5.462 -4.783 7.513) 10.448 3.589 ( 4.066 -9.350 5.693) 11.677 3.690 ( -6.946 -0.684 -0.947) 7.043 3.861 ( 4.613 -2.877 0.545) 5.464 3.950 ( -2.817 -1.918 1.011) 3.555 4.097 ( 4.649 -6.290 0.815) 7.864 6.197 ( 0.369 4.917 0.099) 4.932 6.219 ( -0.220 5.063 -0.214) 5.072 ======================= Grid point 177 (67/242) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 10.412 -0.000 10.743) 14.961 0.920 ( 6.968 -0.000 13.208) 14.933 1.419 ( 2.553 -0.000 -7.323) 7.755 1.549 ( 10.734 -0.000 -4.670) 11.706 1.712 ( 20.723 -0.000 9.867) 22.952 2.060 ( -2.051 0.000 -0.107) 2.054 2.454 ( 2.036 -0.000 -0.709) 2.156 2.574 ( 1.810 -0.000 -12.965) 13.091 2.972 ( -4.143 0.000 2.148) 4.667 3.060 ( -4.507 0.000 -2.296) 5.058 3.382 ( -10.983 0.000 0.329) 10.988 3.548 ( 0.250 -0.000 3.915) 3.923 3.650 ( -1.481 0.000 -2.751) 3.124 3.770 ( -6.971 0.000 6.953) 9.846 3.845 ( -0.198 0.000 0.935) 0.956 4.431 ( 1.072 -0.000 -0.989) 1.459 6.407 ( 14.318 -0.000 0.045) 14.318 6.452 ( 15.144 -0.000 -0.047) 15.144 ======================= Grid point 178 (68/242) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 4.457 6.933 12.630) 15.081 1.166 ( 10.920 -7.926 8.583) 15.992 1.297 ( -0.714 6.043 -12.428) 13.838 1.642 ( 8.923 -1.019 -3.947) 9.810 2.008 ( 13.845 -2.660 8.653) 16.542 2.085 ( 5.076 -8.280 0.382) 9.719 2.394 ( 1.490 5.526 -4.784) 7.460 2.580 ( -1.311 -2.378 -3.840) 4.703 2.941 ( -6.355 -0.027 1.456) 6.520 3.021 ( -1.388 -0.666 -2.753) 3.154 3.293 ( -10.223 -0.954 0.292) 10.271 3.557 ( 3.852 4.714 5.044) 7.906 3.606 ( -4.664 -0.189 -4.573) 6.535 3.775 ( 1.700 -1.259 3.921) 4.455 3.867 ( 2.808 -0.326 1.942) 3.429 4.396 ( -0.571 3.049 -3.061) 4.358 6.449 ( 13.477 6.144 -0.002) 14.811 6.667 ( 14.996 -5.776 -0.039) 16.070 ======================= Grid point 179 (69/242) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.878 5.677 10.254) 11.754 1.178 ( 2.082 0.623 -10.942) 11.156 1.428 ( 10.668 -7.118 6.665) 14.453 1.702 ( 9.027 1.027 -2.933) 9.547 2.030 ( -3.270 -0.189 -1.048) 3.438 2.279 ( 2.301 4.906 -7.523) 9.272 2.458 ( 15.195 -12.059 10.133) 21.886 2.567 ( -2.891 0.199 -1.360) 3.201 2.875 ( -7.122 0.556 0.179) 7.146 3.030 ( 0.388 -0.697 -0.804) 1.132 3.237 ( -5.010 0.066 -0.627) 5.050 3.511 ( 3.787 6.277 4.486) 8.595 3.546 ( -5.818 -0.570 -3.123) 6.628 3.859 ( 5.993 -1.994 1.294) 6.447 3.910 ( 3.491 -0.568 1.128) 3.713 4.302 ( -2.147 4.433 -3.738) 6.184 6.446 ( 12.088 7.250 -0.021) 14.096 6.873 ( 11.495 -4.401 -0.037) 12.308 ======================= Grid point 180 (70/242) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 1.256 1.357 4.434) 4.804 1.200 ( 0.459 -3.932 -3.671) 5.399 1.637 ( 10.194 -2.981 5.170) 11.812 1.764 ( 7.619 -1.866 -2.522) 8.239 1.966 ( -4.176 4.016 0.648) 5.830 2.209 ( 4.217 1.670 -8.148) 9.325 2.517 ( -1.514 2.569 -0.407) 3.010 2.809 ( 1.007 -5.517 4.797) 7.380 2.812 ( 0.938 -5.385 2.470) 5.998 3.017 ( 0.558 2.871 -0.584) 2.982 3.198 ( -0.187 1.077 0.755) 1.329 3.443 ( -1.353 3.197 -2.230) 4.126 3.526 ( -0.312 -0.393 2.016) 2.077 3.914 ( 1.351 0.050 0.766) 1.554 3.967 ( 5.340 -1.084 0.145) 5.451 4.184 ( -3.228 4.752 -3.111) 6.533 6.420 ( 11.689 7.650 0.004) 13.970 7.007 ( 6.251 -2.064 -0.028) 6.583 ======================= Grid point 181 (71/242) ======================= q-point: ( 0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -0.135 -3.405 -3.002) 4.541 1.249 ( -3.950 -3.685 3.876) 6.648 1.749 ( 6.745 1.017 -0.007) 6.822 1.802 ( 0.525 5.249 3.154) 6.147 1.893 ( 1.482 -1.356 -1.923) 2.781 2.228 ( 6.278 -1.168 -3.997) 7.533 2.453 ( -0.952 3.381 -0.461) 3.543 2.756 ( -4.433 0.633 -0.645) 4.524 2.946 ( 0.781 3.561 -2.655) 4.510 2.996 ( -1.437 -3.182 3.969) 5.286 3.233 ( 5.190 -0.910 3.763) 6.475 3.382 ( -1.211 0.590 -3.159) 3.435 3.564 ( 2.107 -2.492 2.104) 3.883 3.901 ( -2.552 1.064 0.320) 2.784 4.013 ( 2.337 0.532 0.014) 2.397 4.065 ( -2.804 4.186 -1.900) 5.385 6.398 ( 12.489 7.140 0.053) 14.386 7.050 ( 0.593 0.490 -0.014) 0.769 ======================= Grid point 182 (72/242) ======================= q-point: (-0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -5.159 -6.098 -7.176) 10.737 1.313 ( -2.994 -4.793 6.427) 8.558 1.629 ( -2.614 7.564 0.402) 8.013 1.827 ( 4.299 1.141 1.108) 4.584 1.904 ( 2.045 2.252 0.377) 3.065 2.265 ( 1.430 2.732 -2.333) 3.867 2.410 ( 0.592 -1.231 -0.587) 1.486 2.704 ( -1.036 1.724 -2.360) 3.101 2.886 ( -0.077 3.681 -0.894) 3.789 2.998 ( -1.703 1.351 3.266) 3.923 3.295 ( 2.153 -1.722 0.616) 2.825 3.381 ( 3.100 0.071 -1.016) 3.263 3.672 ( 2.320 -6.194 2.006) 6.911 3.837 ( -5.748 2.225 -0.168) 6.166 3.939 ( -5.728 2.897 -1.505) 6.593 4.029 ( 2.336 2.316 0.351) 3.308 6.398 ( 13.546 6.281 0.074) 14.931 7.001 ( -4.880 3.027 -0.004) 5.742 ======================= Grid point 183 (73/242) ======================= q-point: (-0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -7.121 -6.801 -4.897) 10.998 1.381 ( 0.903 -2.011 -1.737) 2.807 1.542 ( -0.190 1.727 4.219) 4.562 1.805 ( -3.561 1.135 -0.593) 3.784 1.880 ( 5.342 4.532 2.447) 7.421 2.142 ( -2.863 6.656 -3.546) 8.066 2.485 ( 0.880 -4.569 1.170) 4.797 2.651 ( 1.025 5.534 -0.735) 5.676 2.792 ( -1.735 4.465 2.685) 5.492 3.000 ( 0.292 -1.513 0.491) 1.618 3.341 ( 2.034 -1.064 -2.306) 3.254 3.424 ( 4.759 -1.384 2.179) 5.414 3.728 ( -7.264 2.566 -1.287) 7.810 3.792 ( -2.509 -3.717 0.482) 4.511 3.853 ( -2.448 -0.232 -1.471) 2.865 4.000 ( 0.932 2.778 0.523) 2.976 6.415 ( 13.743 5.898 0.040) 14.955 6.865 ( -9.652 5.391 -0.009) 11.055 ======================= Grid point 184 (74/242) ======================= q-point: (-0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -5.743 0.643 0.762) 5.829 1.415 ( -3.210 4.036 -3.377) 6.164 1.467 ( 3.264 -0.101 -12.686) 13.100 1.819 ( 1.046 -0.561 4.903) 5.044 1.863 ( 3.187 1.357 0.318) 3.479 2.021 ( -2.579 2.557 1.644) 3.987 2.451 ( 0.485 14.201 8.039) 16.326 2.622 ( -2.777 -8.265 1.478) 8.843 2.789 ( 2.916 -1.282 -0.483) 3.222 3.043 ( -0.488 -3.052 0.491) 3.130 3.349 ( 2.457 0.434 -2.840) 3.780 3.487 ( -1.582 0.072 1.676) 2.305 3.646 ( 0.559 -0.065 -0.601) 0.823 3.743 ( -5.368 0.473 -1.522) 5.600 3.906 ( 0.429 -2.981 -2.435) 3.873 3.967 ( -0.327 1.026 0.784) 1.332 6.429 ( 12.850 6.332 -0.015) 14.325 6.658 ( -12.545 7.049 -0.040) 14.390 ======================= Grid point 185 (75/242) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -0.937 6.076 4.546) 7.646 1.128 ( -4.296 15.017 -7.763) 17.442 1.564 ( 1.567 -8.705 -15.755) 18.068 1.747 ( 1.798 6.785 -6.236) 9.390 1.828 ( 1.932 9.883 6.311) 11.884 2.092 ( 0.032 -6.795 7.311) 9.981 2.259 ( -1.069 11.030 10.706) 15.408 2.787 ( -1.226 -8.725 0.743) 8.842 2.855 ( 3.181 -5.352 1.667) 6.445 3.095 ( -1.669 -3.703 0.927) 4.166 3.347 ( 1.657 2.408 -1.418) 3.249 3.422 ( -3.303 -0.432 -2.017) 3.894 3.668 ( -6.434 -1.073 -1.265) 6.644 3.767 ( 9.419 -2.428 3.085) 10.205 3.907 ( -0.918 0.010 -2.201) 2.385 3.978 ( -1.077 -2.364 -2.546) 3.637 6.411 ( 0.394 7.151 0.119) 7.162 6.435 ( -0.403 7.020 -0.240) 7.036 ======================= Grid point 186 (76/242) ======================= q-point: (-0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 5.638 7.794 6.117) 11.400 0.827 ( 0.491 14.117 -3.393) 14.528 1.544 ( -2.494 4.766 -13.649) 14.670 1.654 ( 1.076 0.024 -9.794) 9.853 1.679 ( 4.824 12.981 10.716) 17.510 2.158 ( -1.793 4.570 9.586) 10.770 2.231 ( 3.045 -4.236 3.665) 6.375 2.822 ( -2.114 -1.036 -4.702) 5.258 3.036 ( 0.801 -6.540 1.612) 6.783 3.130 ( -1.488 -1.467 -0.810) 2.242 3.314 ( -3.678 -2.801 4.382) 6.370 3.492 ( 1.043 -6.682 1.036) 6.842 3.614 ( -4.080 0.360 -0.760) 4.166 3.871 ( 1.984 -0.271 -0.747) 2.137 3.896 ( -3.344 -0.849 -0.348) 3.468 4.032 ( 5.104 -5.677 -1.531) 7.787 6.235 ( -6.556 4.733 -0.005) 8.086 6.402 ( 11.885 7.412 -0.115) 14.007 ======================= Grid point 190 (77/242) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 3.338 -0.000 13.346) 13.757 1.123 ( 8.823 -0.000 6.671) 11.061 1.306 ( -1.681 0.000 -12.676) 12.787 1.654 ( 4.376 -0.000 -3.675) 5.714 2.001 ( 0.891 -0.000 -5.631) 5.701 2.227 ( 23.506 -0.000 9.905) 25.508 2.460 ( 0.505 -0.000 -0.802) 0.947 2.509 ( -2.920 0.000 -2.020) 3.550 2.894 ( -6.468 0.000 0.620) 6.498 2.992 ( 0.649 -0.000 -3.843) 3.897 3.214 ( -5.933 0.000 1.474) 6.113 3.543 ( -4.906 0.000 -4.319) 6.536 3.680 ( 7.820 -0.000 3.298) 8.487 3.788 ( 2.610 -0.000 3.381) 4.271 3.902 ( 3.047 -0.000 3.499) 4.639 4.381 ( -3.903 0.000 -5.400) 6.663 6.658 ( 13.617 -0.000 0.108) 13.617 6.714 ( 14.154 -0.000 -0.183) 14.155 ======================= Grid point 191 (78/242) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 2.558 9.442 11.556) 15.140 1.185 ( 0.727 3.594 -11.281) 11.862 1.376 ( 6.081 -9.597 4.379) 12.176 1.722 ( 2.947 -4.599 -2.413) 5.972 1.990 ( 1.665 0.597 -4.023) 4.395 2.373 ( 0.469 5.617 -2.927) 6.351 2.469 ( 8.158 -3.614 3.040) 9.427 2.564 ( 8.439 -3.058 6.012) 10.803 2.827 ( -6.510 0.766 -0.371) 6.565 3.011 ( 2.979 -1.613 -2.959) 4.498 3.198 ( -1.647 -0.793 1.970) 2.687 3.479 ( -5.300 0.317 -3.653) 6.445 3.692 ( 6.522 6.235 4.137) 9.926 3.876 ( 6.039 -3.005 1.250) 6.860 3.940 ( 2.545 0.303 2.780) 3.781 4.295 ( -6.126 1.528 -6.372) 8.970 6.681 ( 12.478 7.017 -0.007) 14.315 6.895 ( 10.682 -4.470 -0.091) 11.581 ======================= Grid point 192 (79/242) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 2.393 8.087 8.517) 11.986 1.148 ( 1.705 -1.150 -4.839) 5.258 1.589 ( 3.630 -9.129 -0.096) 9.825 1.812 ( 4.786 -2.120 0.211) 5.239 1.974 ( 0.747 1.091 -1.335) 1.879 2.275 ( 3.224 5.270 -3.740) 7.222 2.511 ( -2.005 -0.843 -0.256) 2.190 2.755 ( -3.655 -1.157 0.712) 3.900 2.788 ( 8.091 -3.816 4.775) 10.140 3.046 ( 2.913 0.105 -2.569) 3.885 3.225 ( 3.926 -0.285 3.065) 4.989 3.406 ( -5.906 0.674 -3.245) 6.773 3.656 ( 6.858 6.408 4.415) 10.373 3.938 ( 0.601 1.204 1.131) 1.758 3.983 ( 4.404 -1.974 0.154) 4.829 4.182 ( -6.457 1.971 -5.170) 8.503 6.661 ( 12.092 7.673 -0.014) 14.321 7.023 ( 5.533 -2.126 -0.059) 5.927 ======================= Grid point 193 (80/242) ======================= q-point: ( 0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 2.238 5.824 4.140) 7.487 1.175 ( -2.909 -2.869 2.348) 4.712 1.744 ( 1.382 -7.046 -3.372) 7.932 1.860 ( 5.084 2.245 -2.308) 6.018 1.950 ( 1.135 2.858 4.511) 5.460 2.244 ( 4.888 0.431 -3.161) 5.837 2.486 ( -1.386 1.866 -0.484) 2.374 2.712 ( -4.532 -0.355 -0.957) 4.646 2.927 ( -0.226 -3.754 3.367) 5.048 3.024 ( 3.135 2.940 -3.251) 5.389 3.283 ( 1.857 0.826 1.328) 2.428 3.362 ( 2.559 -0.903 0.143) 2.718 3.645 ( 7.319 4.101 3.828) 9.222 3.899 ( -3.751 1.687 0.014) 4.113 4.021 ( -2.136 0.669 -1.259) 2.568 4.087 ( -1.395 1.500 -2.014) 2.873 6.639 ( 12.830 7.432 0.020) 14.827 7.061 ( -0.104 0.475 -0.029) 0.487 ======================= Grid point 194 (81/242) ======================= q-point: ( 0.58 0.25 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -0.947 3.867 0.312) 3.993 1.225 ( -4.232 -4.822 6.698) 9.274 1.748 ( -0.422 7.132 -0.779) 7.187 1.849 ( 0.926 -1.709 -2.890) 3.483 1.960 ( 4.024 1.397 1.451) 4.500 2.291 ( 3.386 -1.281 -1.249) 3.830 2.415 ( -2.532 3.565 -1.476) 4.614 2.686 ( -2.040 -0.707 -1.514) 2.637 2.930 ( -0.019 1.743 -1.674) 2.416 3.026 ( 1.276 0.400 2.751) 3.059 3.271 ( -0.967 -1.426 -0.838) 1.916 3.430 ( 6.769 0.729 1.406) 6.951 3.679 ( 6.629 0.973 2.977) 7.332 3.823 ( -5.859 2.036 -0.019) 6.202 3.922 ( -7.410 2.728 -2.050) 8.158 4.078 ( 1.548 1.349 -0.190) 2.062 6.635 ( 13.855 6.747 0.048) 15.410 7.006 ( -5.614 2.942 -0.007) 6.339 ======================= Grid point 195 (82/242) ======================= q-point: (-0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.221 -1.219 -1.593) 2.018 1.327 ( -1.869 -6.432 6.265) 9.171 1.613 ( -0.851 6.700 2.985) 7.384 1.823 ( -1.413 3.584 -3.317) 5.083 1.969 ( 2.507 0.911 -0.715) 2.761 2.230 ( -0.924 7.441 -4.691) 8.844 2.409 ( -0.078 -4.216 1.163) 4.374 2.691 ( 1.210 -0.834 -1.105) 1.839 2.881 ( -0.741 4.372 1.131) 4.576 3.014 ( 0.248 1.967 1.532) 2.506 3.321 ( 1.960 -2.919 -0.163) 3.520 3.464 ( 4.451 0.738 0.947) 4.610 3.692 ( -4.493 1.593 -0.611) 4.806 3.767 ( -0.553 0.840 -0.040) 1.007 3.824 ( -3.089 0.554 -0.000) 3.138 4.051 ( 0.338 2.469 -0.362) 2.518 6.647 ( 14.130 6.322 0.034) 15.480 6.866 ( -10.462 5.098 -0.002) 11.638 ======================= Grid point 196 (83/242) ======================= q-point: (-0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 2.066 -4.077 -2.392) 5.158 1.406 ( 3.508 0.438 -1.320) 3.774 1.551 ( -2.037 5.630 -0.244) 5.992 1.730 ( -3.822 -3.068 2.215) 5.378 1.961 ( 1.634 2.532 -0.077) 3.015 2.078 ( -0.960 6.137 -3.265) 7.017 2.503 ( 0.274 -5.456 1.724) 5.728 2.688 ( 2.515 6.585 3.839) 8.027 2.792 ( -1.339 2.089 1.256) 2.781 3.008 ( 0.060 -0.679 -0.124) 0.693 3.356 ( 0.764 -0.145 -1.698) 1.867 3.488 ( -1.855 0.773 1.494) 2.504 3.640 ( 1.441 -0.026 -1.303) 1.943 3.716 ( -2.156 0.044 -2.381) 3.213 3.858 ( 1.715 -1.808 0.802) 2.618 4.002 ( -0.596 2.794 -0.599) 2.919 6.655 ( -0.333 6.857 0.056) 6.865 6.665 ( 0.282 6.164 -0.089) 6.171 ======================= Grid point 197 (84/242) ======================= q-point: (-0.17 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 3.686 -0.427 -0.950) 3.830 1.301 ( -3.551 13.353 -4.426) 14.509 1.435 ( 5.275 -1.662 -11.429) 12.697 1.849 ( -0.779 2.033 -0.391) 2.212 1.908 ( 2.795 -0.772 0.361) 2.922 2.017 ( -4.018 -2.432 7.010) 8.438 2.492 ( -2.372 9.627 6.940) 12.103 2.682 ( 5.511 -3.802 4.491) 8.062 2.807 ( -1.043 -2.836 0.400) 3.048 3.030 ( -1.037 -2.339 -0.372) 2.586 3.353 ( -1.432 -1.770 -2.940) 3.719 3.415 ( -2.418 4.150 -0.635) 4.845 3.638 ( 0.568 1.034 -1.239) 1.711 3.791 ( 7.621 -4.967 -0.230) 9.099 3.887 ( 0.159 -0.352 -1.363) 1.417 3.948 ( -1.898 1.622 -0.860) 2.640 6.429 ( -12.919 6.295 -0.027) 14.371 6.657 ( 12.533 7.089 -0.072) 14.400 ======================= Grid point 198 (85/242) ======================= q-point: (-0.08 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 3.584 4.149 -3.749) 6.642 1.058 ( 3.406 11.457 1.522) 12.050 1.453 ( 0.938 -1.949 -13.722) 13.891 1.704 ( 2.213 8.167 -8.212) 11.791 1.915 ( 0.433 3.311 5.830) 6.719 2.147 ( -0.917 -7.083 6.096) 9.390 2.349 ( 1.464 9.674 10.781) 14.559 2.767 ( -1.764 -1.391 -0.661) 2.342 2.908 ( -0.122 -8.209 3.553) 8.946 3.062 ( -2.259 -3.130 -0.788) 3.940 3.315 ( -1.956 2.807 -1.585) 3.770 3.389 ( -1.705 -3.651 -0.294) 4.040 3.633 ( 4.319 1.055 -1.097) 4.579 3.863 ( -0.874 1.011 -2.420) 2.764 3.886 ( -1.882 1.415 -1.055) 2.580 3.976 ( 6.738 -6.495 -0.219) 9.361 6.245 ( -7.811 3.828 -0.024) 8.699 6.641 ( 12.532 7.424 -0.089) 14.567 ======================= Grid point 203 (86/242) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -3.061 0.000 -6.552) 7.232 1.249 ( 1.869 -0.000 -0.368) 1.905 1.298 ( 5.538 -0.000 7.663) 9.455 1.677 ( 2.706 -0.000 -0.725) 2.802 2.022 ( 4.441 -0.000 -1.607) 4.723 2.428 ( 2.824 -0.000 -3.651) 4.616 2.444 ( -3.379 0.000 1.010) 3.526 2.693 ( 13.235 -0.000 7.780) 15.352 2.778 ( -4.777 0.000 -0.885) 4.858 3.022 ( 6.080 -0.000 -3.601) 7.066 3.211 ( 3.386 -0.000 4.433) 5.578 3.423 ( -5.435 0.000 -3.019) 6.218 3.842 ( 7.092 -0.000 2.904) 7.663 3.885 ( 5.401 -0.000 0.802) 5.460 3.982 ( 2.276 -0.000 3.481) 4.159 4.203 ( -9.355 0.000 -8.291) 12.500 6.863 ( 9.364 -0.000 0.186) 9.366 6.922 ( 9.628 -0.000 -0.319) 9.633 ======================= Grid point 204 (87/242) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( -0.117 1.991 -3.156) 3.734 1.179 ( 1.198 5.585 3.091) 6.495 1.454 ( 2.949 -7.349 -0.958) 7.976 1.762 ( 2.156 -5.515 2.970) 6.625 2.038 ( 5.373 2.421 -0.810) 5.949 2.373 ( 0.967 4.222 -0.433) 4.353 2.475 ( 1.088 -2.000 -1.541) 2.749 2.707 ( -5.621 0.085 -0.371) 5.634 2.832 ( 5.353 -1.012 3.542) 6.498 3.069 ( 6.074 -0.184 -3.513) 7.020 3.300 ( 10.158 -0.257 5.889) 11.744 3.356 ( -5.435 0.510 -2.180) 5.878 3.838 ( 6.033 5.573 3.007) 8.746 3.966 ( 0.159 0.351 -0.565) 0.684 3.988 ( 1.911 -0.101 0.838) 2.089 4.098 ( -7.518 -1.373 -5.637) 9.496 6.871 ( 9.005 5.595 0.033) 10.601 7.029 ( 4.797 -2.336 -0.154) 5.338 ======================= Grid point 205 (88/242) ======================= q-point: ( 0.50 0.33 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 2.721 6.207 4.751) 8.277 1.128 ( -2.386 0.166 1.318) 2.731 1.589 ( 1.495 -8.269 -6.057) 10.359 1.883 ( 1.438 -3.920 2.833) 5.046 2.031 ( 4.567 3.466 0.974) 5.816 2.316 ( 2.246 3.797 0.948) 4.512 2.496 ( 0.989 0.311 -1.432) 1.768 2.663 ( -4.173 -0.463 -0.819) 4.278 2.883 ( -1.263 -2.065 1.941) 3.102 3.083 ( 4.565 1.843 -4.020) 6.355 3.277 ( -4.251 1.138 -1.313) 4.592 3.443 ( 12.276 0.098 4.897) 13.217 3.809 ( 6.093 5.238 2.605) 8.447 3.878 ( -7.134 1.361 -2.566) 7.702 3.999 ( -3.533 1.294 -0.770) 3.841 4.082 ( 1.036 -1.110 -0.692) 1.668 6.854 ( 9.740 5.735 0.028) 11.303 7.064 ( -0.685 0.362 -0.088) 0.780 ======================= Grid point 206 (89/242) ======================= q-point: ( 0.58 0.33 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 2.438 9.235 6.509) 11.559 1.140 ( -4.438 -3.327 3.567) 6.595 1.708 ( 0.621 -7.589 -6.959) 10.315 1.893 ( 1.499 4.420 -2.533) 5.311 2.023 ( 0.949 1.975 4.835) 5.308 2.307 ( 2.692 0.668 2.170) 3.521 2.457 ( -0.653 3.592 -2.489) 4.419 2.647 ( -1.472 -1.181 -1.107) 2.188 2.909 ( -2.148 -2.226 0.422) 3.122 3.068 ( 2.411 1.682 -1.627) 3.360 3.244 ( -0.223 -0.276 0.096) 0.367 3.526 ( 6.221 1.923 2.115) 6.847 3.768 ( -2.085 2.029 -2.349) 3.739 3.824 ( 1.627 2.269 2.302) 3.619 3.907 ( -4.522 3.838 0.283) 5.938 4.101 ( 0.936 0.189 -0.336) 1.012 6.849 ( 10.616 5.306 0.059) 11.868 7.005 ( -6.038 3.007 -0.047) 6.745 ======================= Grid point 207 (90/242) ======================= q-point: (-0.33 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 5.865 7.505 5.786) 11.144 1.203 ( -5.193 -6.999 6.387) 10.805 1.746 ( 0.996 4.550 -1.801) 4.994 1.821 ( -0.390 -0.199 -3.370) 3.398 1.992 ( -0.852 2.862 -0.185) 2.992 2.321 ( 0.920 4.376 -2.889) 5.324 2.372 ( 0.266 0.278 0.959) 1.034 2.668 ( 1.183 -1.910 -1.121) 2.511 2.918 ( -0.482 0.220 -0.059) 0.533 3.046 ( -1.474 1.339 -0.292) 2.012 3.290 ( 2.791 -2.670 2.704) 4.715 3.512 ( -2.297 1.649 0.640) 2.899 3.712 ( 0.960 3.067 -1.408) 3.509 3.751 ( -7.023 2.023 -2.253) 7.648 3.876 ( 6.416 2.861 3.709) 7.944 4.085 ( -0.176 1.643 -0.772) 1.824 6.849 ( -0.297 4.629 0.160) 4.641 6.867 ( 0.282 5.520 -0.117) 5.529 ======================= Grid point 208 (91/242) ======================= q-point: (-0.25 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 9.672 3.298 3.034) 10.660 1.348 ( -2.040 -9.593 6.151) 11.577 1.652 ( 1.721 6.140 3.918) 7.484 1.749 ( -1.800 6.911 -5.979) 9.314 1.944 ( -4.337 -0.934 -1.053) 4.560 2.191 ( 2.102 7.474 -5.516) 9.524 2.439 ( 1.207 -3.890 2.200) 4.629 2.713 ( 1.549 -2.118 -0.867) 2.764 2.881 ( -0.195 4.356 1.809) 4.721 3.005 ( -1.952 0.618 -0.711) 2.168 3.344 ( -2.595 -0.003 1.769) 3.140 3.482 ( -1.989 -0.705 1.638) 2.671 3.656 ( -2.375 -0.535 -1.753) 3.000 3.699 ( 3.960 2.286 -2.170) 5.061 3.901 ( 5.198 2.092 2.431) 6.108 4.039 ( -0.852 2.632 -1.204) 3.017 6.647 ( -14.179 6.338 0.011) 15.531 6.867 ( 10.439 5.122 0.008) 11.628 ======================= Grid point 209 (92/242) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 10.086 1.108 -0.184) 10.148 1.447 ( 3.480 2.027 -9.898) 10.686 1.509 ( 0.618 11.858 2.842) 12.209 1.724 ( -2.550 -8.864 6.881) 11.508 1.926 ( -6.376 -2.235 2.582) 7.233 2.062 ( 3.842 8.145 -5.699) 10.657 2.510 ( -2.182 -2.904 1.210) 3.829 2.749 ( -1.041 -1.994 -0.088) 2.251 2.818 ( 4.904 5.505 5.085) 8.956 2.994 ( -1.185 -0.980 -0.594) 1.648 3.292 ( -5.713 -0.076 -1.551) 5.920 3.460 ( -1.596 2.463 1.534) 3.312 3.684 ( 4.301 0.904 -2.666) 5.141 3.737 ( 5.134 -4.802 -1.172) 7.127 3.915 ( 3.267 1.501 1.616) 3.942 3.973 ( -1.398 3.147 -1.393) 3.715 6.414 ( -13.815 5.905 -0.001) 15.024 6.864 ( 9.648 5.448 -0.028) 11.080 ======================= Grid point 210 (93/242) ======================= q-point: (-0.08 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 7.065 4.096 -5.253) 9.710 1.274 ( 4.023 9.139 -2.569) 10.310 1.446 ( 3.893 3.891 -4.650) 7.205 1.815 ( -2.319 1.819 -0.080) 2.948 1.946 ( 1.640 4.105 -3.492) 5.633 2.005 ( -2.442 -9.637 7.466) 12.433 2.495 ( -3.058 1.681 2.249) 4.152 2.772 ( -0.792 -0.357 3.370) 3.480 2.841 ( 4.210 -0.279 5.171) 6.674 3.003 ( -0.961 -1.333 -1.007) 1.928 3.260 ( -4.496 -2.452 -3.049) 5.960 3.405 ( -0.261 3.168 0.728) 3.261 3.695 ( 6.421 1.640 -2.250) 6.999 3.848 ( 0.689 -3.305 -2.844) 4.415 3.897 ( -1.029 3.213 -1.350) 3.634 3.951 ( 4.968 -2.274 1.779) 5.746 6.231 ( -8.915 3.226 0.001) 9.480 6.852 ( 9.557 5.651 -0.052) 11.103 ======================= Grid point 216 (94/242) ======================= q-point: ( 0.42 0.42 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -0.093 0.000 -6.106) 6.107 1.223 ( -1.101 0.000 -3.379) 3.554 1.456 ( 3.520 -0.000 8.914) 9.584 1.743 ( 2.500 -0.000 3.472) 4.278 2.111 ( 5.827 -0.000 -0.065) 5.827 2.413 ( -1.672 0.000 1.638) 2.341 2.468 ( 5.307 -0.000 -3.738) 6.491 2.657 ( -4.923 0.000 -0.912) 5.006 2.857 ( -0.308 0.000 1.616) 1.645 3.109 ( 5.854 -0.000 -4.242) 7.230 3.304 ( -4.989 0.000 -0.603) 5.026 3.443 ( 14.642 -0.000 6.972) 16.218 3.907 ( -9.365 0.000 -5.373) 10.797 3.965 ( 2.863 -0.000 0.149) 2.867 3.987 ( 0.895 -0.000 -0.695) 1.133 4.034 ( 0.939 -0.000 1.992) 2.203 6.985 ( 4.393 -0.000 0.264) 4.401 7.042 ( 4.584 -0.000 -0.399) 4.601 ======================= Grid point 217 (95/242) ======================= q-point: ( 0.50 0.42 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 0.021 -1.068 -4.033) 4.172 1.196 ( -0.274 1.592 0.940) 1.869 1.508 ( 1.872 -0.627 2.518) 3.199 1.825 ( 0.556 -4.610 4.988) 6.815 2.132 ( 4.398 2.652 0.157) 5.138 2.387 ( -0.104 2.298 2.093) 3.110 2.505 ( 3.517 -0.404 -2.767) 4.493 2.620 ( -2.958 -0.328 -1.043) 3.154 2.851 ( -2.330 -0.523 0.384) 2.419 3.110 ( 0.795 0.452 -6.290) 6.356 3.276 ( 0.403 1.203 1.926) 2.306 3.570 ( 6.590 0.586 3.009) 7.268 3.797 ( -5.072 0.132 -4.072) 6.506 3.932 ( 1.406 3.663 1.407) 4.168 4.017 ( 0.434 1.513 1.133) 1.939 4.062 ( 0.886 -2.002 0.612) 2.273 6.990 ( 4.294 2.603 0.191) 5.025 7.066 ( 0.158 0.608 -0.293) 0.693 ======================= Grid point 218 (96/242) ======================= q-point: (-0.42 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -4.003 -1.687 -0.897) 4.436 1.165 ( 3.021 5.701 7.071) 9.572 1.557 ( 0.203 -5.352 -5.393) 7.600 1.906 ( -0.626 -2.030 1.858) 2.822 2.103 ( 0.783 3.780 2.412) 4.551 2.368 ( 1.582 1.917 3.745) 4.495 2.496 ( 0.299 2.235 -2.595) 3.438 2.614 ( 0.022 -1.187 -1.432) 1.860 2.853 ( -1.560 -1.953 -0.010) 2.500 3.072 ( -1.822 0.200 -5.335) 5.641 3.282 ( 4.416 1.641 2.754) 5.457 3.541 ( -9.151 -0.385 -2.036) 9.383 3.791 ( 5.510 2.426 -0.053) 6.020 3.867 ( -3.460 3.821 -0.196) 5.159 3.997 ( 4.621 3.051 3.318) 6.456 4.096 ( -0.107 -1.078 -0.059) 1.085 6.976 ( -0.042 2.716 0.307) 2.734 7.021 ( 0.078 3.295 -0.346) 3.314 ======================= Grid point 219 (97/242) ======================= q-point: (-0.33 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -6.318 -4.118 1.643) 7.719 1.122 ( 6.444 7.821 10.859) 14.854 1.645 ( -0.763 -7.879 -7.787) 11.104 1.886 ( 0.559 3.692 -1.766) 4.131 2.045 ( -3.012 3.712 3.683) 6.034 2.378 ( 2.177 1.799 3.464) 4.469 2.422 ( 0.341 3.952 -3.247) 5.126 2.645 ( 2.254 -1.836 -1.803) 3.421 2.888 ( -0.690 -2.584 0.544) 2.730 3.023 ( -4.399 0.111 -3.957) 5.918 3.325 ( 5.650 0.427 4.327) 7.129 3.456 ( -10.252 -0.986 -1.019) 10.350 3.722 ( -7.962 3.400 -1.398) 8.770 3.804 ( 5.892 3.880 -0.403) 7.066 4.016 ( 7.324 3.529 3.436) 8.826 4.094 ( -1.010 0.409 -0.852) 1.383 6.849 ( -10.661 5.341 0.069) 11.924 7.005 ( 6.101 2.974 -0.048) 6.787 ======================= Grid point 220 (98/242) ======================= q-point: (-0.25 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 8.045 4.403 3.511) 9.820 1.180 ( -2.719 -7.290 11.484) 13.871 1.712 ( -0.680 -3.613 -7.445) 8.303 1.809 ( 0.457 4.661 0.203) 4.687 1.943 ( -4.209 5.786 0.830) 7.203 2.291 ( 0.288 5.631 -4.785) 7.395 2.432 ( 3.143 -0.060 3.213) 4.495 2.688 ( 2.065 -1.732 -2.102) 3.418 2.910 ( -1.671 -0.651 -0.344) 1.826 2.968 ( -4.247 -0.709 -2.642) 5.052 3.334 ( -6.033 1.692 2.638) 6.798 3.453 ( 2.244 -2.854 3.345) 4.937 3.606 ( -6.490 0.898 -1.426) 6.705 3.796 ( 6.331 3.031 -0.931) 7.081 4.020 ( 5.889 4.226 2.312) 7.608 4.061 ( -1.378 1.631 -1.404) 2.555 6.635 ( -13.888 6.791 0.041) 15.460 7.007 ( 5.620 2.938 0.008) 6.342 ======================= Grid point 221 (99/242) ======================= q-point: (-0.17 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 11.798 4.719 3.369) 13.146 1.369 ( -1.185 -10.220 5.870) 11.846 1.666 ( 0.901 5.135 -7.927) 9.488 1.737 ( 0.687 6.126 4.708) 7.756 1.824 ( -7.559 -0.155 0.819) 7.605 2.193 ( 2.551 5.148 -4.511) 7.305 2.460 ( -1.371 -0.387 2.092) 2.531 2.715 ( 0.370 -1.217 -1.329) 1.839 2.889 ( -2.116 -1.265 -3.917) 4.629 2.972 ( 1.594 -0.864 1.595) 2.414 3.250 ( -6.696 1.915 1.290) 7.083 3.479 ( -2.397 1.235 1.463) 3.068 3.636 ( 3.008 -5.483 0.985) 6.331 3.801 ( 6.405 2.534 -1.135) 6.981 3.996 ( 1.535 3.525 0.398) 3.865 4.009 ( 0.499 2.850 -0.455) 2.928 6.397 ( -13.596 6.333 0.044) 14.999 7.001 ( 4.887 3.067 0.002) 5.770 ======================= Grid point 222 (100/242) ======================= q-point: (-0.08 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 11.569 6.011 -0.800) 13.062 1.399 ( 2.375 6.458 -10.648) 12.678 1.579 ( 1.109 4.481 4.976) 6.788 1.723 ( -5.114 -4.375 4.361) 8.019 1.837 ( -4.508 -6.537 4.045) 8.911 2.107 ( 6.139 7.141 -4.048) 10.250 2.445 ( -5.010 -1.122 0.877) 5.209 2.738 ( -0.094 -1.939 -0.037) 1.942 2.895 ( -0.872 -2.098 -1.577) 2.766 3.017 ( 4.280 0.463 2.779) 5.124 3.180 ( -5.014 0.159 -0.258) 5.023 3.440 ( -1.589 1.457 0.141) 2.160 3.762 ( 4.838 -3.594 0.559) 6.052 3.800 ( 2.889 2.189 -1.693) 4.000 3.938 ( -0.171 2.355 -1.510) 2.802 3.985 ( 2.123 1.470 1.226) 2.859 6.209 ( -8.871 3.537 0.056) 9.551 6.990 ( 4.789 3.089 -0.015) 5.699 ======================= Grid point 229 (101/242) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.569 -0.000 -4.896) 4.928 1.182 ( -0.053 0.000 -4.479) 4.479 1.558 ( -1.100 0.000 9.555) 9.619 1.809 ( 0.655 -0.000 5.664) 5.702 2.179 ( 0.486 -0.000 0.420) 0.642 2.411 ( -0.419 0.000 2.242) 2.281 2.520 ( 2.908 -0.000 -3.309) 4.405 2.595 ( -0.710 0.000 -1.343) 1.520 2.828 ( -1.583 0.000 -0.505) 1.662 3.070 ( -1.976 0.000 -7.557) 7.811 3.328 ( 4.633 -0.000 3.741) 5.955 3.518 ( -13.422 0.000 -4.513) 14.160 3.847 ( 11.176 -0.000 2.772) 11.514 3.970 ( -2.117 0.000 -1.186) 2.426 4.032 ( 1.387 -0.000 2.264) 2.655 4.055 ( -0.170 0.000 1.377) 1.387 7.024 ( -0.091 0.000 0.338) 0.351 7.079 ( 0.154 -0.000 -0.457) 0.483 ======================= Grid point 230 (102/242) ======================= q-point: (-0.42 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -3.183 0.620 -3.631) 4.868 1.203 ( 1.758 -4.164 -3.829) 5.924 1.544 ( -2.074 3.442 7.010) 8.081 1.871 ( -0.187 -2.822 5.263) 5.975 2.151 ( -3.236 1.849 1.104) 3.887 2.417 ( 0.997 0.642 3.520) 3.714 2.510 ( -0.573 0.886 -2.775) 2.969 2.598 ( 1.831 -0.696 -2.233) 2.971 2.822 ( -0.520 -0.734 -0.630) 1.098 3.025 ( -1.668 0.106 -6.829) 7.030 3.363 ( -0.777 0.857 0.963) 1.506 3.401 ( -7.647 -1.401 -0.505) 7.791 3.868 ( -3.786 4.483 -0.559) 5.895 3.932 ( 3.544 2.337 0.178) 4.249 4.060 ( -1.400 -0.893 1.282) 2.097 4.086 ( 6.372 -0.417 2.365) 6.810 6.991 ( -4.445 2.619 0.240) 5.165 7.065 ( 0.091 0.583 -0.341) 0.681 ======================= Grid point 231 (103/242) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -7.862 -1.468 -0.192) 8.000 1.296 ( 5.487 -2.128 1.875) 6.176 1.503 ( -2.702 -0.450 0.681) 2.823 1.912 ( 0.154 -0.137 0.594) 0.628 2.080 ( -5.703 2.748 3.025) 7.016 2.442 ( 1.834 1.143 4.210) 4.732 2.461 ( 0.080 1.874 -2.656) 3.251 2.629 ( 2.980 -1.660 -3.313) 4.755 2.836 ( -3.042 -2.238 0.098) 3.778 2.964 ( -3.414 0.904 -5.180) 6.269 3.325 ( -8.367 -3.325 -1.319) 9.100 3.419 ( 5.769 1.723 4.738) 7.662 3.717 ( -8.679 5.091 -1.394) 10.158 3.909 ( 2.419 3.160 0.160) 3.983 4.063 ( -2.929 -1.065 0.029) 3.116 4.147 ( 7.854 2.186 1.485) 8.286 6.855 ( -9.789 5.756 0.056) 11.356 7.063 ( 0.774 0.315 -0.110) 0.843 ======================= Grid point 232 (104/242) ======================= q-point: (-0.25 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -6.809 -7.522 4.711) 11.186 1.349 ( 7.784 5.133 9.475) 13.294 1.543 ( -3.795 -7.895 -6.305) 10.793 1.884 ( 0.945 3.206 -2.810) 4.366 1.991 ( -6.421 3.270 4.391) 8.439 2.359 ( -1.191 4.993 -4.495) 6.823 2.500 ( 5.120 1.056 4.277) 6.754 2.665 ( 1.611 -2.089 -5.267) 5.890 2.805 ( -10.663 -2.373 -3.159) 11.371 2.939 ( 1.419 -0.393 0.442) 1.538 3.301 ( -5.294 -0.329 1.184) 5.435 3.485 ( 6.621 -0.611 5.063) 8.358 3.566 ( -7.991 2.565 -1.162) 8.473 3.882 ( 2.554 2.302 -0.273) 3.449 4.045 ( -3.247 -0.247 -0.946) 3.391 4.155 ( 5.603 4.259 0.638) 7.067 6.640 ( -12.861 7.455 0.033) 14.865 7.061 ( 0.130 0.433 -0.026) 0.453 ======================= Grid point 233 (105/242) ======================= q-point: (-0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -2.282 -11.110 6.858) 13.254 1.370 ( 7.699 4.422 8.331) 12.175 1.602 ( -5.988 -6.317 -4.991) 10.033 1.792 ( 0.041 6.402 -5.703) 8.574 1.903 ( -3.160 4.309 5.438) 7.624 2.245 ( -1.477 3.910 -3.638) 5.542 2.508 ( 1.175 3.618 3.377) 5.086 2.678 ( -2.628 -3.459 -7.462) 8.634 2.763 ( -4.158 -2.899 -3.725) 6.290 2.981 ( 2.495 -1.342 2.557) 3.816 3.253 ( -3.172 2.230 2.324) 4.520 3.473 ( -4.461 1.007 -0.520) 4.603 3.605 ( 5.680 -3.594 4.102) 7.875 3.875 ( 3.156 1.282 -0.591) 3.457 4.006 ( -3.253 0.873 -1.166) 3.564 4.112 ( 2.717 5.047 0.376) 5.744 6.398 ( -12.526 7.177 0.053) 14.436 7.051 ( -0.576 0.484 0.005) 0.752 ======================= Grid point 234 (106/242) ======================= q-point: (-0.08 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 4.217 -2.239 3.709) 6.046 1.421 ( 3.767 -1.091 1.507) 4.202 1.609 ( -12.452 -1.673 0.020) 12.564 1.628 ( 1.884 4.352 -6.334) 7.913 1.847 ( 1.156 3.770 5.893) 7.090 2.193 ( 0.167 0.542 -1.098) 1.236 2.446 ( -1.543 4.005 2.501) 4.967 2.689 ( -2.940 -4.408 -6.273) 8.211 2.786 ( -0.478 -3.593 -3.601) 5.109 3.032 ( 0.702 -1.259 2.084) 2.534 3.204 ( 0.350 2.883 2.837) 4.060 3.432 ( -2.626 0.104 -0.873) 2.769 3.733 ( 4.942 -3.815 2.575) 6.754 3.879 ( 3.173 1.865 -0.139) 3.683 3.951 ( -3.007 1.421 -1.181) 3.529 4.044 ( 0.061 4.016 0.270) 4.026 6.204 ( -7.847 4.481 0.087) 9.037 7.038 ( -0.608 0.335 0.007) 0.694 ======================= Grid point 242 (107/242) ======================= q-point: (-0.42 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -2.033 0.000 -4.590) 5.020 1.109 ( -2.848 0.000 -8.111) 8.597 1.606 ( -2.444 0.000 10.992) 11.260 1.869 ( -0.110 0.000 5.972) 5.973 2.127 ( -5.810 0.000 0.729) 5.855 2.447 ( 1.911 -0.000 3.962) 4.398 2.491 ( -2.133 0.000 -3.736) 4.302 2.597 ( 1.409 -0.000 -2.942) 3.262 2.799 ( -2.923 0.000 -0.569) 2.978 3.005 ( 2.072 -0.000 -5.807) 6.165 3.235 ( -11.382 0.000 -2.115) 11.577 3.457 ( 5.399 -0.000 4.411) 6.972 3.871 ( -6.526 0.000 -3.846) 7.575 3.925 ( -4.275 0.000 1.371) 4.490 4.045 ( -2.616 0.000 1.487) 3.010 4.173 ( 10.785 -0.000 1.561) 10.898 6.987 ( -4.571 0.000 0.406) 4.589 7.039 ( -4.333 0.000 -0.558) 4.369 ======================= Grid point 243 (108/242) ======================= q-point: (-0.33 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -6.993 2.840 -3.143) 8.176 1.151 ( -2.075 -9.702 -8.559) 13.103 1.595 ( -0.674 4.694 11.384) 12.333 1.903 ( -0.775 -1.390 2.633) 3.076 2.068 ( -6.130 1.233 1.280) 6.382 2.445 ( -3.334 0.264 -5.230) 6.208 2.498 ( 4.316 -0.574 5.319) 6.874 2.587 ( -4.372 -1.499 -3.520) 5.809 2.767 ( -4.199 -0.195 -0.232) 4.210 2.983 ( 3.451 2.542 -2.757) 5.097 3.204 ( -3.574 -3.833 -0.437) 5.259 3.513 ( 5.378 1.017 4.612) 7.157 3.724 ( -9.047 5.475 -2.990) 10.989 3.913 ( -5.126 -1.820 0.141) 5.442 4.020 ( -3.773 -0.021 0.795) 3.856 4.253 ( 8.571 1.368 -0.385) 8.688 6.872 ( -9.098 5.660 0.074) 10.715 7.027 ( -4.677 -2.442 -0.227) 5.280 ======================= Grid point 244 (109/242) ======================= q-point: (-0.25 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -6.875 -3.959 2.871) 8.437 1.277 ( -3.455 -11.354 -8.499) 14.597 1.560 ( 1.429 5.214 11.699) 12.888 1.906 ( -1.733 0.751 -0.232) 1.903 1.994 ( -5.441 2.018 2.083) 6.165 2.370 ( -5.487 0.694 -8.244) 9.928 2.524 ( -12.143 -2.138 -3.571) 12.836 2.587 ( 6.554 -0.576 4.931) 8.222 2.744 ( 1.036 0.767 -1.008) 1.636 2.980 ( 4.715 1.627 1.077) 5.103 3.251 ( -0.606 -2.852 0.546) 2.966 3.542 ( -8.290 4.067 -1.198) 9.311 3.567 ( 5.138 0.794 4.116) 6.631 3.894 ( -3.951 -0.764 -0.050) 4.024 3.994 ( -4.165 -0.904 -0.431) 4.284 4.267 ( 5.054 3.488 -1.559) 6.336 6.661 ( -12.141 7.670 -0.006) 14.361 7.022 ( -5.484 -2.207 -0.092) 5.912 ======================= Grid point 245 (110/242) ======================= q-point: (-0.17 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -2.340 -10.745 8.788) 14.077 1.379 ( -7.009 -9.184 -6.586) 13.298 1.547 ( 3.444 4.466 9.214) 10.803 1.847 ( -3.098 2.636 -1.043) 4.200 1.930 ( -4.212 2.000 2.994) 5.541 2.263 ( -5.547 1.362 -9.053) 10.704 2.434 ( -13.724 -3.646 -5.332) 15.168 2.637 ( 5.029 3.717 1.773) 6.500 2.758 ( 5.013 -0.230 -0.463) 5.040 3.013 ( 4.237 0.538 3.270) 5.379 3.275 ( 0.272 0.451 1.480) 1.571 3.433 ( -6.059 0.457 -1.104) 6.175 3.640 ( 6.079 -1.056 4.233) 7.482 3.879 ( -2.816 -1.189 -0.660) 3.127 3.971 ( -3.699 -0.565 -0.447) 3.769 4.214 ( 1.491 4.933 -1.640) 5.408 6.420 ( -11.736 7.630 0.007) 13.998 7.007 ( -6.211 -2.124 -0.023) 6.564 ======================= Grid point 246 (111/242) ======================= q-point: (-0.08 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -0.398 -11.106 9.808) 14.822 1.399 ( -11.840 -5.522 -2.641) 13.329 1.541 ( 4.264 3.435 4.384) 7.014 1.747 ( 2.380 7.282 -8.761) 11.638 1.894 ( -4.242 -0.162 6.083) 7.417 2.174 ( -3.920 0.306 -1.832) 4.337 2.389 ( -11.802 -7.784 -6.613) 15.608 2.598 ( 3.499 3.891 -1.463) 5.433 2.801 ( 4.997 1.363 -0.120) 5.181 3.045 ( 1.477 0.723 3.211) 3.608 3.271 ( 2.546 1.851 2.179) 3.828 3.393 ( -3.576 -0.898 -1.260) 3.896 3.739 ( 5.620 -2.527 2.762) 6.752 3.878 ( -3.094 -2.025 -1.598) 4.028 3.942 ( -2.466 0.882 0.874) 2.761 4.119 ( -1.503 5.315 -1.178) 5.647 6.223 ( -6.992 5.172 0.052) 8.698 6.991 ( -6.132 -2.398 0.008) 6.584 ======================= Grid point 255 (112/242) ======================= q-point: (-0.33 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -6.218 0.000 -3.532) 7.151 0.936 ( -7.464 0.000 -10.164) 12.610 1.693 ( 1.074 -0.000 11.711) 11.760 1.880 ( -2.782 0.000 1.818) 3.323 2.036 ( -4.498 0.000 0.314) 4.509 2.344 ( -13.030 0.000 -8.897) 15.778 2.505 ( -7.582 0.000 0.105) 7.582 2.562 ( 6.395 -0.000 6.125) 8.855 2.765 ( 2.652 -0.000 -0.884) 2.796 3.045 ( 5.386 -0.000 -0.750) 5.438 3.154 ( 0.901 -0.000 1.155) 1.464 3.585 ( 4.481 -0.000 4.020) 6.020 3.686 ( -8.775 0.000 -5.999) 10.630 3.819 ( -8.708 0.000 2.215) 8.986 3.987 ( -5.069 0.000 0.879) 5.145 4.328 ( 6.748 -0.000 -2.514) 7.201 6.868 ( -9.541 0.000 0.462) 9.552 6.914 ( -9.442 0.000 -0.677) 9.466 ======================= Grid point 256 (113/242) ======================= q-point: (-0.25 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -8.131 0.621 -0.877) 8.201 0.989 ( -7.423 -11.896 -8.511) 16.403 1.703 ( 0.555 4.759 11.077) 12.069 1.885 ( -2.199 -1.402 1.356) 2.940 1.987 ( -4.045 1.327 0.146) 4.259 2.167 ( -21.475 -2.506 -9.475) 23.606 2.448 ( -4.482 0.799 -1.198) 4.708 2.667 ( 9.037 -1.051 5.978) 10.887 2.786 ( 4.732 1.115 -1.404) 5.060 3.072 ( 5.980 2.240 2.082) 6.717 3.211 ( 2.646 -2.851 1.282) 4.096 3.521 ( -9.353 3.681 -5.402) 11.411 3.646 ( 4.782 1.011 4.509) 6.650 3.795 ( -7.952 -3.660 1.201) 8.836 3.945 ( -5.103 -0.330 0.152) 5.116 4.342 ( 3.495 2.102 -3.906) 5.647 6.681 ( -12.558 7.106 -0.006) 14.429 6.892 ( -10.593 -4.641 -0.191) 11.566 ======================= Grid point 257 (114/242) ======================= q-point: (-0.17 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -3.324 -9.962 7.786) 13.073 1.097 ( -8.565 -12.249 -7.210) 16.595 1.670 ( -0.435 3.679 8.171) 8.972 1.846 ( -6.185 2.271 3.027) 7.251 1.917 ( -10.731 0.686 -0.433) 10.762 2.036 ( -10.881 -5.833 -10.337) 16.102 2.372 ( -4.145 2.892 -3.017) 5.886 2.759 ( 5.495 3.647 2.047) 6.905 2.812 ( 8.716 -0.530 0.626) 8.754 3.101 ( 6.188 2.276 3.893) 7.657 3.282 ( 2.979 -1.660 0.952) 3.541 3.383 ( -6.892 1.331 -2.674) 7.511 3.691 ( 3.518 -0.491 2.018) 4.085 3.794 ( -6.097 -2.533 1.554) 6.782 3.923 ( -3.505 -1.515 0.025) 3.818 4.286 ( -0.073 3.988 -4.063) 5.694 6.445 ( -12.152 7.220 -0.052) 14.135 6.872 ( -11.412 -4.512 -0.068) 12.272 ======================= Grid point 258 (115/242) ======================= q-point: (-0.08 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.103 -12.643 11.136) 16.848 1.163 ( -12.444 -8.148 -2.908) 15.156 1.635 ( -0.511 2.248 1.174) 2.587 1.790 ( -3.814 -1.013 -2.283) 4.559 1.836 ( -8.665 -2.352 2.125) 9.227 2.028 ( -4.262 -4.552 -6.845) 9.260 2.256 ( -5.586 3.605 -2.586) 7.134 2.716 ( 4.185 5.107 -0.188) 6.605 2.892 ( 8.136 2.104 1.060) 8.470 3.116 ( 3.119 3.329 4.038) 6.092 3.327 ( 2.901 -0.191 0.359) 2.929 3.331 ( -3.177 -0.997 -0.132) 3.333 3.739 ( -0.922 -3.356 -2.304) 4.174 3.798 ( -1.570 -1.254 2.728) 3.388 3.928 ( -1.750 -1.038 1.339) 2.436 4.178 ( -2.984 4.859 -3.275) 6.576 6.250 ( -7.312 4.951 -0.024) 8.831 6.852 ( -11.236 -4.866 -0.010) 12.244 ======================= Grid point 268 (116/242) ======================= q-point: (-0.25 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -10.982 0.000 -8.813) 14.081 0.718 ( -10.188 0.000 -1.622) 10.316 1.815 ( -5.420 0.000 8.907) 10.426 1.831 ( -2.164 0.000 -0.889) 2.339 1.906 ( -19.869 0.000 -4.907) 20.466 1.960 ( -5.701 0.000 0.707) 5.745 2.416 ( -2.973 0.000 -2.777) 4.068 2.770 ( 11.319 -0.000 5.176) 12.447 2.838 ( 5.635 -0.000 -1.004) 5.723 3.156 ( 4.925 -0.000 4.210) 6.479 3.228 ( 5.819 -0.000 1.801) 6.091 3.440 ( -8.337 0.000 -10.302) 13.253 3.682 ( -9.278 0.000 3.301) 9.848 3.731 ( 5.654 -0.000 5.070) 7.595 3.893 ( -5.702 0.000 -0.064) 5.702 4.359 ( 0.832 -0.000 -5.571) 5.633 6.666 ( -13.837 0.000 0.475) 13.845 6.702 ( -13.893 0.000 -0.697) 13.911 ======================= Grid point 269 (117/242) ======================= q-point: (-0.17 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -8.051 -7.959 4.552) 12.202 0.760 ( -10.997 -12.847 -6.572) 18.144 1.600 ( -28.927 -1.370 -4.470) 29.302 1.790 ( -1.854 1.917 -2.479) 3.641 1.867 ( -5.715 2.512 5.798) 8.520 1.951 ( 0.056 -2.378 4.178) 4.808 2.365 ( -2.942 1.423 -4.179) 5.305 2.861 ( 4.640 2.532 -0.200) 5.289 2.902 ( 11.996 -0.669 3.104) 12.409 3.208 ( 3.896 1.002 6.920) 8.004 3.300 ( 5.709 -0.156 -1.222) 5.840 3.328 ( -2.362 0.249 -7.860) 8.211 3.637 ( -7.845 -1.965 1.773) 8.280 3.794 ( 2.583 0.518 4.548) 5.256 3.864 ( -2.516 -1.733 0.298) 3.069 4.307 ( -2.369 2.205 -5.976) 6.796 6.448 ( -13.549 6.262 -0.046) 14.926 6.664 ( -14.855 -5.994 -0.129) 16.019 ======================= Grid point 270 (118/242) ======================= q-point: (-0.08 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -4.277 -14.940 10.096) 18.531 0.872 ( -10.462 -12.948 -3.154) 16.943 1.410 ( -25.259 -9.197 -6.163) 27.579 1.721 ( -1.976 1.277 -4.465) 5.046 1.828 ( -1.387 0.896 5.539) 5.780 1.998 ( 0.445 -0.270 3.587) 3.625 2.274 ( -3.190 3.857 -4.074) 6.454 2.832 ( 3.985 4.442 -0.546) 5.993 3.007 ( 9.609 1.148 0.918) 9.721 3.242 ( -0.319 0.096 6.278) 6.286 3.257 ( 1.946 3.194 -5.027) 6.266 3.381 ( 7.085 -0.089 1.126) 7.175 3.616 ( -7.499 -3.176 -1.016) 8.207 3.818 ( 2.175 -0.634 1.592) 2.769 3.902 ( 0.716 -1.510 2.915) 3.360 4.198 ( -5.122 3.581 -5.223) 8.145 6.257 ( -8.674 4.000 -0.075) 9.552 6.639 ( -14.639 -6.415 -0.038) 15.983 ======================= Grid point 281 (119/242) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -12.321 0.000 -2.529) 12.578 0.511 ( -13.421 0.000 3.139) 13.783 1.280 ( -34.083 0.000 -4.601) 34.392 1.762 ( -4.295 0.000 -8.919) 9.899 1.869 ( -6.654 0.000 9.640) 11.713 1.962 ( 1.094 -0.000 7.245) 7.327 2.334 ( -2.620 0.000 -3.940) 4.731 2.924 ( 4.210 -0.000 0.598) 4.253 3.010 ( 10.621 -0.000 2.008) 10.809 3.200 ( -6.405 0.000 -3.684) 7.389 3.325 ( 9.549 -0.000 -2.793) 9.949 3.389 ( 10.912 -0.000 0.251) 10.914 3.573 ( -6.493 0.000 5.718) 8.652 3.788 ( -4.637 0.000 0.014) 4.637 3.882 ( 5.042 -0.000 4.280) 6.613 4.265 ( -5.277 0.000 -6.766) 8.581 6.414 ( -14.635 0.000 0.393) 14.640 6.439 ( -14.710 0.000 -0.550) 14.720 ======================= Grid point 282 (120/242) ======================= q-point: (-0.08 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -11.116 -14.649 -3.156) 18.658 0.556 ( -6.614 -15.520 12.448) 20.966 1.004 ( -32.441 -5.713 -2.560) 33.040 1.669 ( -5.599 -0.347 -8.469) 10.158 1.856 ( -2.185 0.895 6.956) 7.346 2.004 ( -1.322 -1.402 4.357) 4.764 2.288 ( -1.361 1.793 -1.745) 2.848 2.928 ( 3.061 3.269 -0.114) 4.479 3.090 ( 6.396 -0.073 -0.329) 6.405 3.153 ( -2.481 -2.200 -7.576) 8.270 3.415 ( 11.635 1.041 3.827) 12.293 3.474 ( 9.131 0.928 -0.888) 9.221 3.542 ( -4.839 2.459 6.992) 8.852 3.793 ( 1.063 -3.832 0.662) 4.031 3.935 ( 3.252 0.554 4.081) 5.247 4.161 ( -8.044 1.696 -6.214) 10.305 6.235 ( -9.847 3.208 -0.049) 10.357 6.399 ( -14.437 -6.066 -0.079) 15.660 ======================= Grid point 294 (121/242) ======================= q-point: (-0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( -7.411 0.000 12.592) 14.611 0.361 ( -11.866 0.000 12.812) 17.463 0.657 ( -33.029 0.000 5.183) 33.433 1.558 ( -7.357 0.000 -9.269) 11.834 1.878 ( -3.643 0.000 10.155) 10.789 1.963 ( -3.310 0.000 -4.505) 5.590 2.302 ( 0.373 -0.000 2.609) 2.636 2.988 ( 1.566 -0.000 1.084) 1.904 3.050 ( -0.659 0.000 -13.183) 13.199 3.149 ( 4.341 -0.000 -0.822) 4.418 3.523 ( 8.151 -0.000 3.295) 8.792 3.538 ( 9.415 -0.000 4.677) 10.513 3.700 ( 13.338 -0.000 13.647) 19.083 3.734 ( -0.554 0.000 2.262) 2.328 3.983 ( 1.750 -0.000 3.900) 4.274 4.063 ( -11.059 0.000 -5.362) 12.290 6.196 ( -9.659 0.000 0.220) 9.661 6.214 ( -9.559 0.000 -0.329) 9.565 ======================= Grid point 295 (122/242) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 8.634 -0.000 14.203) 16.621 0.697 ( -0.423 0.000 10.794) 10.802 1.220 ( 1.834 -0.000 -6.083) 6.353 1.279 ( 2.264 -0.000 30.898) 30.981 1.554 ( -4.711 0.000 -12.996) 13.824 2.110 ( -1.753 0.000 7.775) 7.970 2.328 ( 0.003 -0.000 -1.523) 1.523 2.461 ( -0.137 0.000 -24.632) 24.632 3.057 ( 1.451 -0.000 3.108) 3.430 3.168 ( 0.124 -0.000 -1.598) 1.603 3.567 ( 3.213 -0.000 -0.290) 3.226 3.580 ( -9.584 0.000 -0.238) 9.587 3.904 ( 0.469 -0.000 0.721) 0.860 3.919 ( 1.696 -0.000 -0.383) 1.739 4.175 ( -4.713 0.000 11.184) 12.137 4.542 ( 8.297 -0.000 -6.004) 10.241 6.110 ( -0.344 0.000 0.190) 0.392 6.122 ( 0.618 -0.000 -0.322) 0.697 ======================= Grid point 296 (123/242) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 15.056 -5.671 11.891) 20.006 0.776 ( 0.545 -3.825 8.440) 9.282 1.187 ( 4.963 3.528 -2.890) 6.740 1.437 ( -2.046 0.583 -12.735) 12.912 1.581 ( 6.059 -10.289 23.097) 26.001 2.162 ( -1.508 -4.316 1.377) 4.775 2.272 ( 0.956 3.152 -7.588) 8.273 2.466 ( 2.861 -7.219 -12.865) 15.027 3.069 ( -1.352 0.431 2.601) 2.963 3.157 ( -0.872 -0.270 -2.176) 2.360 3.514 ( -6.984 -1.456 1.757) 7.347 3.611 ( 3.223 -0.566 1.127) 3.461 3.863 ( -4.879 3.294 0.186) 5.890 3.883 ( -4.016 3.074 -0.294) 5.066 4.069 ( -10.896 8.613 7.878) 15.968 4.376 ( -1.604 11.955 -2.124) 12.248 6.132 ( 1.760 -0.947 -0.032) 1.999 6.192 ( 8.244 -4.138 -0.133) 9.225 ======================= Grid point 297 (124/242) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.163 -1.997 12.050) 12.216 0.937 ( 12.656 -7.218 10.213) 17.793 1.134 ( 0.889 1.928 -11.546) 11.739 1.366 ( 5.727 1.145 -12.056) 13.396 1.919 ( 7.402 -8.618 16.997) 20.444 2.188 ( 0.587 -1.308 -12.843) 12.923 2.279 ( -1.187 -6.865 7.235) 10.044 2.560 ( 2.348 -4.840 -7.302) 9.069 3.059 ( -2.185 -0.724 0.435) 2.343 3.120 ( -3.686 1.630 -1.615) 4.342 3.525 ( -3.117 -2.464 2.054) 4.473 3.576 ( -6.281 8.987 6.422) 12.707 3.733 ( -6.875 -0.737 -2.973) 7.526 3.768 ( -0.433 8.654 1.823) 8.855 3.867 ( -6.498 4.246 -0.034) 7.762 4.220 ( 5.576 8.092 -1.881) 10.005 6.164 ( 1.789 -0.729 -0.081) 1.934 6.386 ( 13.242 -6.872 -0.062) 14.919 ======================= Grid point 298 (125/242) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -2.086 4.289 9.722) 10.829 1.113 ( 1.107 -6.293 -9.971) 11.843 1.201 ( 11.558 -4.575 9.395) 15.581 1.410 ( 10.018 -4.210 -9.587) 14.491 2.045 ( 0.450 2.409 4.153) 4.822 2.176 ( -1.724 -2.445 -7.080) 7.686 2.495 ( 2.862 -6.125 9.615) 11.754 2.618 ( 1.287 -8.210 -3.948) 9.201 3.023 ( -3.717 1.925 -2.905) 5.095 3.055 ( -3.793 2.159 1.022) 4.483 3.339 ( -6.270 7.734 0.537) 9.971 3.511 ( -6.041 4.809 6.374) 10.012 3.658 ( 2.874 1.486 -1.481) 3.558 3.750 ( -1.238 -3.019 -2.196) 3.933 3.819 ( 3.174 0.805 -0.084) 3.275 4.142 ( 5.099 6.221 -1.803) 8.244 6.180 ( 0.547 0.183 -0.050) 0.579 6.628 ( 13.589 -7.085 -0.021) 15.325 ======================= Grid point 299 (126/242) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.055 -0.200 5.608) 5.611 1.200 ( 5.897 -2.721 -3.980) 7.617 1.407 ( 7.476 -7.007 6.402) 12.082 1.600 ( 10.852 -9.713 -5.758) 15.661 1.971 ( -3.817 4.952 1.901) 6.535 2.134 ( -3.241 1.593 -4.816) 6.020 2.500 ( -3.024 1.661 -0.222) 3.457 2.859 ( 4.473 -5.960 1.871) 7.683 2.942 ( -1.763 4.422 -4.598) 6.619 2.974 ( -2.046 -1.827 5.034) 5.733 3.230 ( -2.598 2.746 0.172) 3.784 3.419 ( -3.015 2.617 3.179) 5.104 3.660 ( -0.969 -1.565 -2.096) 2.790 3.808 ( 4.326 -1.824 -0.232) 4.701 3.853 ( 4.366 -0.289 0.125) 4.377 4.077 ( 3.039 4.703 -0.879) 5.668 6.168 ( -0.725 0.960 0.027) 1.203 6.843 ( 10.362 -5.402 0.005) 11.685 ======================= Grid point 300 (127/242) ======================= q-point: ( 0.42 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 1.542 -5.774 -1.408) 6.140 1.282 ( 6.282 -1.992 0.235) 6.594 1.615 ( 4.400 -6.788 4.663) 9.337 1.814 ( 6.850 -6.120 -6.192) 11.077 1.838 ( -7.009 5.666 4.619) 10.127 2.078 ( 3.008 0.255 -1.964) 3.601 2.443 ( -3.564 1.104 0.393) 3.751 2.777 ( -2.188 6.537 -2.955) 7.500 2.892 ( -1.534 1.316 -2.189) 2.980 3.089 ( 1.251 -0.342 1.916) 2.314 3.197 ( 1.229 -1.077 3.941) 4.267 3.388 ( -2.231 -0.321 -0.790) 2.388 3.692 ( -2.169 -4.663 -0.606) 5.178 3.866 ( 6.051 0.373 0.341) 6.072 3.894 ( 2.816 -0.415 0.098) 2.848 4.031 ( 0.713 2.374 -0.048) 2.479 6.143 ( -0.895 0.860 0.101) 1.246 6.983 ( 5.433 -2.840 0.012) 6.130 ======================= Grid point 301 (128/242) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 1.317 -9.732 -8.778) 13.172 1.370 ( 3.131 -1.945 1.733) 4.072 1.640 ( -6.796 5.229 2.062) 8.820 1.726 ( -0.070 3.543 3.113) 4.717 1.903 ( 1.228 -3.359 1.353) 3.824 2.168 ( 4.744 -2.515 -2.091) 5.762 2.434 ( -1.470 -3.309 2.698) 4.515 2.617 ( -2.114 7.931 -5.714) 10.001 2.838 ( 0.050 3.565 1.300) 3.795 3.071 ( -2.348 -0.164 1.606) 2.850 3.262 ( 3.481 -0.960 2.798) 4.569 3.368 ( -2.236 -0.317 -2.309) 3.230 3.763 ( 0.440 -4.060 -1.086) 4.226 3.887 ( 0.740 0.904 -1.864) 2.200 3.929 ( 2.988 -0.524 3.008) 4.272 4.002 ( -2.288 0.401 -0.415) 2.360 6.131 ( 0.000 -0.013 0.115) 0.116 7.032 ( 0.020 -0.028 -0.001) 0.034 ======================= Grid point 302 (129/242) ======================= q-point: (-0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.432 -12.603 -11.645) 17.164 1.345 ( -5.463 4.586 -1.766) 7.348 1.531 ( -3.402 3.903 6.291) 8.147 1.672 ( 2.072 4.189 2.625) 5.360 1.945 ( -3.589 -0.026 1.294) 3.815 2.139 ( -3.613 1.892 -5.440) 6.799 2.440 ( 0.605 9.960 1.181) 10.048 2.554 ( 2.670 -6.251 3.363) 7.584 2.808 ( 0.735 0.303 1.322) 1.543 3.084 ( -1.947 -2.446 2.170) 3.806 3.321 ( 1.968 -0.870 -0.022) 2.152 3.347 ( 1.110 -0.350 -0.401) 1.231 3.787 ( 0.744 2.127 -3.730) 4.358 3.855 ( -1.875 0.307 -0.387) 1.939 3.959 ( -2.221 -0.154 0.744) 2.347 3.991 ( -2.146 -2.819 0.136) 3.545 6.144 ( 0.884 -0.846 0.068) 1.225 6.984 ( -5.385 2.802 -0.024) 6.071 ======================= Grid point 303 (130/242) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -10.799 6.640 0.457) 12.686 1.389 ( -8.451 10.268 2.416) 13.516 1.400 ( 2.496 -12.149 -14.693) 19.228 1.648 ( 1.381 1.887 -1.244) 2.649 1.823 ( -2.996 9.250 2.279) 9.987 2.109 ( -1.495 -2.690 -2.547) 3.995 2.310 ( -0.200 7.680 10.199) 12.769 2.682 ( 3.724 -4.062 2.126) 5.907 2.867 ( 1.099 -5.626 0.348) 5.743 3.130 ( -0.590 -2.643 0.948) 2.869 3.293 ( -0.962 1.136 -2.353) 2.784 3.428 ( 6.767 -1.703 2.877) 7.548 3.687 ( -5.242 3.838 -3.104) 7.201 3.840 ( -0.050 0.623 -1.138) 1.298 3.942 ( -4.180 -1.766 -1.302) 4.721 4.020 ( -1.795 -2.015 0.057) 2.699 6.168 ( 0.703 -0.871 0.014) 1.119 6.845 ( -10.299 5.405 -0.051) 11.631 ======================= Grid point 304 (131/242) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -8.653 10.159 -0.108) 13.345 1.079 ( -16.582 11.221 1.161) 20.055 1.533 ( 1.957 -4.267 -12.494) 13.347 1.584 ( -2.293 2.777 -7.077) 7.941 1.654 ( -0.134 9.927 9.333) 13.626 2.131 ( -0.270 -0.625 1.318) 1.484 2.291 ( -0.770 0.141 10.747) 10.775 2.778 ( 3.495 -2.812 -0.987) 4.593 2.987 ( 1.224 -5.311 -0.826) 5.513 3.119 ( 1.136 3.081 -4.553) 5.613 3.326 ( 3.216 -5.639 2.119) 6.828 3.531 ( 9.257 -0.438 4.118) 10.141 3.582 ( -6.962 0.525 0.755) 7.023 3.827 ( 0.966 -0.076 -2.637) 2.809 3.936 ( -4.473 -2.987 -3.305) 6.313 4.030 ( -1.818 -0.964 1.242) 2.404 6.178 ( -0.542 -0.066 -0.000) 0.546 6.630 ( -13.516 7.124 -0.075) 15.279 ======================= Grid point 305 (132/242) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -7.819 11.956 2.159) 14.448 0.800 ( -14.198 7.588 8.636) 18.269 1.356 ( -3.637 12.131 2.486) 12.906 1.490 ( -1.637 8.832 6.208) 10.918 1.648 ( -1.764 -6.186 -14.386) 15.758 2.143 ( -0.310 0.708 4.654) 4.718 2.328 ( -2.460 -1.158 5.173) 5.844 2.779 ( -0.813 2.733 -11.320) 11.674 3.002 ( 2.002 0.589 -1.753) 2.725 3.120 ( 3.651 -0.703 -0.022) 3.718 3.506 ( 4.870 -4.346 1.428) 6.681 3.582 ( 2.113 -4.722 4.892) 7.120 3.650 ( 7.605 -2.431 5.239) 9.550 3.856 ( 1.371 -3.260 -1.993) 4.059 3.946 ( 0.968 -3.916 -3.743) 5.503 4.047 ( -1.737 -1.931 4.351) 5.067 6.161 ( -1.705 0.785 0.015) 1.877 6.387 ( -13.165 6.941 -0.093) 14.883 ======================= Grid point 306 (133/242) ======================= q-point: (-0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -8.416 8.148 10.621) 15.812 0.681 ( -2.915 3.620 14.926) 15.633 1.186 ( -2.513 5.687 10.015) 11.789 1.347 ( -1.268 8.864 5.887) 10.716 1.635 ( -4.754 -2.826 -13.811) 14.877 2.129 ( -1.691 3.007 7.510) 8.265 2.331 ( -2.969 -1.343 -1.025) 3.417 2.618 ( -1.080 4.995 -19.980) 20.623 3.028 ( 2.207 -0.195 2.296) 3.191 3.156 ( 2.441 -0.571 -0.830) 2.640 3.545 ( 0.357 -0.699 0.336) 0.854 3.658 ( 0.142 1.904 -0.370) 1.945 3.825 ( 6.013 -5.724 3.410) 8.975 3.891 ( -0.939 -2.423 -1.173) 2.851 4.098 ( -1.553 -5.059 7.696) 9.340 4.219 ( 22.564 -12.348 3.738) 25.992 6.131 ( -1.604 0.833 0.023) 1.807 6.191 ( -8.072 4.298 -0.114) 9.145 ======================= Grid point 308 (134/242) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 6.956 -0.000 0.631) 6.985 0.798 ( 17.450 -0.000 8.482) 19.402 1.334 ( 10.600 -0.000 3.064) 11.033 1.359 ( -2.439 0.000 -9.991) 10.284 1.645 ( 7.829 -0.000 25.657) 26.825 2.066 ( -4.922 0.000 -12.137) 13.097 2.348 ( 7.107 -0.000 -7.524) 10.350 2.359 ( 4.980 -0.000 -3.506) 6.090 3.070 ( -3.392 0.000 2.472) 4.197 3.113 ( -3.633 0.000 -2.633) 4.487 3.463 ( -2.806 0.000 2.225) 3.581 3.635 ( 1.644 -0.000 0.252) 1.663 3.811 ( -15.223 0.000 1.406) 15.288 3.872 ( -1.826 0.000 0.441) 1.878 4.061 ( -16.079 0.000 6.611) 17.385 4.420 ( -4.420 0.000 -3.590) 5.694 6.194 ( 9.281 -0.000 0.185) 9.283 6.219 ( 10.275 -0.000 -0.357) 10.281 ======================= Grid point 309 (135/242) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 6.810 -1.572 1.000) 7.060 1.003 ( 14.116 -4.177 4.440) 15.376 1.220 ( -0.480 7.803 -3.477) 8.556 1.432 ( 10.792 1.887 -0.521) 10.968 1.931 ( 10.411 -8.573 20.508) 24.545 2.016 ( -2.817 -6.993 -16.416) 18.064 2.292 ( 3.820 4.462 -1.215) 5.998 2.496 ( 5.509 -5.087 -3.119) 8.121 3.034 ( -3.075 0.335 0.239) 3.103 3.075 ( -6.143 -0.422 -1.324) 6.298 3.472 ( -3.855 -1.648 1.590) 4.484 3.636 ( -2.979 -1.284 -1.726) 3.674 3.647 ( -12.114 4.132 3.367) 13.235 3.855 ( -1.641 2.640 1.167) 3.321 3.899 ( -8.345 4.786 3.845) 10.360 4.343 ( 0.832 4.276 -4.529) 6.284 6.238 ( 9.857 3.121 -0.066) 10.340 6.399 ( 14.650 -5.887 -0.101) 15.789 ======================= Grid point 310 (136/242) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 2.434 -2.870 4.614) 5.954 1.038 ( -0.930 5.341 -3.776) 6.606 1.266 ( 13.695 -5.550 5.173) 15.656 1.482 ( 12.510 3.336 -1.479) 13.031 2.026 ( -2.838 -6.654 -12.953) 14.836 2.157 ( 5.478 5.380 1.976) 7.928 2.394 ( 6.765 -13.568 11.488) 19.022 2.558 ( 1.213 -0.145 -2.495) 2.778 2.993 ( -5.334 0.818 -2.796) 6.078 3.030 ( -3.708 -0.875 0.270) 3.819 3.374 ( -10.468 3.732 -0.140) 11.114 3.558 ( -3.511 2.942 2.688) 5.311 3.621 ( -5.059 -0.639 0.991) 5.195 3.763 ( 3.290 1.418 -1.087) 3.743 3.882 ( 3.649 1.655 3.376) 5.239 4.256 ( 1.635 4.835 -4.760) 6.979 6.259 ( 8.665 4.042 -0.083) 9.562 6.638 ( 14.781 -6.329 -0.042) 16.079 ======================= Grid point 311 (137/242) ======================= q-point: ( 0.33 0.08 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -2.830 4.693 10.184) 11.565 1.113 ( 4.346 -8.482 -2.012) 9.741 1.487 ( 12.494 -1.216 6.181) 13.993 1.555 ( 12.502 -3.470 -4.529) 13.742 2.045 ( -3.276 -4.381 -9.334) 10.819 2.064 ( 0.010 7.141 0.146) 7.143 2.521 ( -0.835 2.699 -2.027) 3.477 2.747 ( 7.769 -12.556 5.862) 15.886 2.929 ( -5.981 -0.643 1.279) 6.150 2.990 ( -1.672 2.849 -3.465) 4.787 3.254 ( -3.723 2.623 1.159) 4.699 3.468 ( -3.428 4.297 1.755) 5.770 3.593 ( -4.180 -1.289 0.463) 4.399 3.830 ( 7.053 -1.656 -0.471) 7.260 3.908 ( 4.242 0.928 2.596) 5.059 4.166 ( 0.613 4.529 -3.743) 5.907 6.250 ( 7.297 4.977 -0.023) 8.833 6.850 ( 11.316 -4.822 -0.010) 12.300 ======================= Grid point 312 (138/242) ======================= q-point: ( 0.42 0.08 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -2.880 0.641 6.920) 7.523 1.276 ( 4.009 -5.443 1.537) 6.933 1.610 ( 9.461 -1.691 3.526) 10.237 1.747 ( 8.507 -6.989 -4.268) 11.809 1.924 ( -4.040 7.642 3.920) 9.492 2.064 ( 3.302 -2.833 -6.536) 7.851 2.455 ( -1.174 2.790 -1.555) 3.403 2.836 ( -4.980 2.589 -0.996) 5.700 2.877 ( 0.609 2.451 -7.057) 7.495 3.055 ( 1.413 -6.758 5.531) 8.846 3.224 ( 1.184 0.640 3.689) 3.927 3.383 ( -2.634 2.470 -0.878) 3.716 3.602 ( -2.622 -2.795 1.862) 4.260 3.895 ( 3.376 -0.415 -1.088) 3.571 3.947 ( 5.041 0.564 2.333) 5.584 4.082 ( -0.970 3.657 -2.157) 4.355 6.224 ( 6.975 5.125 0.054) 8.656 6.989 ( 6.170 -2.398 0.008) 6.620 ======================= Grid point 313 (139/242) ======================= q-point: ( 0.50 0.08 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -3.787 -3.582 -0.203) 5.217 1.379 ( 2.891 -2.066 2.735) 4.484 1.676 ( -0.939 2.416 -0.486) 2.637 1.808 ( 1.797 4.185 4.631) 6.496 1.861 ( 0.768 -3.079 -1.008) 3.330 2.158 ( 6.789 -3.198 -2.639) 7.954 2.405 ( -1.074 0.471 0.087) 1.176 2.698 ( -2.242 6.167 -4.356) 7.876 2.858 ( -0.198 -0.729 -2.141) 2.271 3.089 ( -2.130 2.190 3.060) 4.324 3.280 ( 2.051 -1.370 2.605) 3.587 3.339 ( -0.629 0.126 -1.889) 1.995 3.671 ( 0.068 -5.592 2.027) 5.948 3.892 ( -1.159 1.111 -1.418) 2.142 3.983 ( 4.023 1.155 1.831) 4.569 4.005 ( -3.151 2.590 -1.143) 4.236 6.206 ( 7.804 4.405 0.088) 8.962 7.037 ( 0.632 0.297 0.007) 0.698 ======================= Grid point 314 (140/242) ======================= q-point: (-0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -4.923 -8.808 -5.830) 11.654 1.385 ( -1.468 3.876 -0.840) 4.229 1.599 ( -1.307 3.506 5.101) 6.326 1.788 ( 4.052 4.270 1.368) 6.043 1.896 ( -2.922 -2.352 0.548) 3.791 2.146 ( -2.551 4.327 -4.878) 7.002 2.479 ( 2.552 -6.479 3.472) 7.781 2.582 ( 2.422 5.340 -2.715) 6.462 2.851 ( -0.288 2.154 1.579) 2.686 3.044 ( -2.832 0.418 2.356) 3.707 3.300 ( -0.729 -0.936 -2.210) 2.508 3.364 ( 4.185 -1.183 1.473) 4.591 3.779 ( 1.955 -3.936 -0.717) 4.453 3.829 ( -5.089 1.601 -1.387) 5.512 3.923 ( -5.458 1.877 -1.414) 5.943 3.993 ( 1.342 1.191 1.717) 2.483 6.212 ( 8.780 3.523 0.057) 9.461 6.991 ( -4.764 3.039 -0.015) 5.651 ======================= Grid point 315 (141/242) ======================= q-point: (-0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -9.018 -8.769 -4.297) 13.292 1.272 ( 0.893 3.516 -7.877) 8.672 1.501 ( -5.811 9.080 1.905) 10.948 1.737 ( 3.728 5.787 -2.463) 7.311 1.910 ( -1.039 -0.311 4.823) 4.944 2.053 ( -0.718 -0.104 -2.340) 2.450 2.506 ( 3.015 8.040 4.427) 9.661 2.641 ( 3.109 -7.162 3.679) 8.631 2.802 ( -2.915 0.965 2.227) 3.793 3.065 ( -1.626 -3.755 0.825) 4.175 3.291 ( 0.241 0.327 -2.980) 3.008 3.454 ( 6.067 -2.773 1.826) 6.916 3.696 ( -6.429 4.261 -2.549) 8.123 3.836 ( -3.850 1.156 -1.466) 4.279 3.864 ( -1.488 -2.647 -2.689) 4.056 3.991 ( -0.963 -0.231 1.379) 1.698 6.233 ( 8.804 3.298 0.003) 9.402 6.853 ( -9.537 5.625 -0.052) 11.072 ======================= Grid point 316 (142/242) ======================= q-point: (-0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -9.796 4.306 3.312) 11.202 1.170 ( -8.966 10.752 -5.151) 14.918 1.349 ( 2.347 -5.525 -12.744) 14.087 1.626 ( 0.558 6.827 -8.317) 10.775 1.900 ( 2.639 7.022 10.119) 12.596 2.112 ( 2.405 -3.764 1.079) 4.595 2.400 ( -0.359 8.173 10.356) 13.197 2.771 ( 3.709 -1.391 0.113) 3.963 2.857 ( -1.441 -9.746 2.619) 10.194 3.121 ( -0.205 -2.599 -0.786) 2.723 3.284 ( 1.796 -1.145 -1.415) 2.557 3.508 ( -5.644 0.113 -0.863) 5.711 3.633 ( 7.382 -0.956 1.802) 7.659 3.776 ( -6.513 -0.886 -1.626) 6.771 3.868 ( 0.095 -0.496 -4.508) 4.536 3.996 ( -2.239 -1.253 0.479) 2.610 6.245 ( 7.747 3.929 -0.022) 8.686 6.641 ( -12.526 7.435 -0.089) 14.567 ======================= Grid point 317 (143/242) ======================= q-point: (-0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -3.811 8.695 1.388) 9.594 0.885 ( -8.186 10.916 9.151) 16.429 1.432 ( -1.953 -4.610 -16.513) 17.256 1.448 ( 1.110 4.633 -12.827) 13.683 1.796 ( 1.910 13.219 15.218) 20.248 2.182 ( 4.142 -0.573 0.911) 4.279 2.332 ( -4.257 3.159 9.002) 10.447 2.774 ( -0.430 1.741 -7.008) 7.233 3.010 ( 3.267 -3.554 1.441) 5.038 3.129 ( 0.786 -0.055 -1.300) 1.520 3.423 ( 4.753 -11.625 3.614) 13.069 3.481 ( -5.284 -3.690 3.298) 7.239 3.712 ( -3.217 0.023 -0.942) 3.352 3.786 ( 5.920 -2.690 2.355) 6.916 3.878 ( 2.855 -4.385 -6.174) 8.093 3.996 ( -3.878 -1.902 0.284) 4.329 6.233 ( 6.622 4.786 -0.007) 8.171 6.401 ( -11.880 7.441 -0.115) 14.018 ======================= Grid point 318 (144/242) ======================= q-point: (-0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 3.629 11.258 11.259) 16.330 0.783 ( -1.948 3.363 13.667) 14.209 1.238 ( -1.265 6.220 -12.331) 13.868 1.474 ( -1.211 -4.636 -16.549) 17.229 1.656 ( 3.496 13.783 19.450) 24.093 2.211 ( 3.617 2.432 1.605) 4.645 2.279 ( -5.012 0.547 1.916) 5.393 2.642 ( -0.802 6.583 -13.543) 15.080 3.059 ( 1.816 0.293 2.137) 2.820 3.148 ( 0.722 -1.536 -1.202) 2.080 3.536 ( -0.626 -2.056 4.660) 5.132 3.642 ( -7.026 0.462 -1.107) 7.127 3.723 ( 2.932 -12.848 4.409) 13.897 3.850 ( 0.702 -2.600 -1.664) 3.166 3.990 ( -6.386 -4.916 2.999) 8.599 4.102 ( 8.832 -12.778 -0.817) 15.555 6.200 ( 0.610 4.952 0.228) 4.994 6.213 ( -0.458 5.021 -0.353) 5.054 ======================= Grid point 321 (145/242) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 12.825 -0.000 -1.549) 12.918 1.051 ( 7.180 -0.000 -5.283) 8.914 1.295 ( 1.393 -0.000 2.125) 2.541 1.553 ( 7.489 -0.000 4.905) 8.952 1.862 ( 0.913 -0.000 -16.508) 16.533 2.040 ( 14.122 -0.000 19.528) 24.099 2.406 ( 3.624 -0.000 -3.524) 5.055 2.455 ( 5.877 -0.000 -0.731) 5.922 3.008 ( -5.302 0.000 1.298) 5.459 3.010 ( -5.320 0.000 -2.511) 5.883 3.398 ( -10.949 0.000 1.148) 11.009 3.571 ( -4.710 0.000 -4.332) 6.399 3.641 ( -0.476 0.000 4.754) 4.778 3.834 ( -7.141 0.000 -0.487) 7.157 3.930 ( 0.985 -0.000 6.322) 6.399 4.349 ( -1.044 0.000 -6.856) 6.935 6.410 ( 14.292 -0.000 0.270) 14.295 6.447 ( 15.201 -0.000 -0.457) 15.208 ======================= Grid point 322 (146/242) ======================= q-point: ( 0.25 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 6.045 2.425 -7.894) 10.234 1.128 ( 4.473 0.949 -0.640) 4.617 1.310 ( 5.468 -0.851 6.794) 8.762 1.637 ( 7.513 -0.405 3.213) 8.181 1.855 ( 3.811 -2.813 -12.254) 13.138 2.320 ( 6.585 -5.532 4.490) 9.702 2.330 ( 9.066 4.366 7.145) 12.341 2.547 ( 2.272 -2.811 -0.326) 3.629 2.941 ( -6.819 0.805 -1.701) 7.074 2.977 ( -3.649 -1.455 -1.275) 4.130 3.312 ( -9.068 0.042 1.635) 9.215 3.514 ( -4.577 -0.372 -4.610) 6.507 3.665 ( 2.258 2.685 5.200) 6.273 3.794 ( 2.125 -0.270 -0.764) 2.274 3.956 ( 2.127 1.607 5.577) 6.182 4.283 ( -2.109 1.855 -7.672) 8.170 6.449 ( 13.507 6.215 -0.048) 14.868 6.665 ( 14.990 -5.871 -0.135) 16.099 ======================= Grid point 323 (147/242) ======================= q-point: ( 0.33 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 4.139 -2.690 -5.013) 7.035 1.085 ( 0.814 5.029 12.059) 13.091 1.477 ( 7.156 -8.144 -2.363) 11.096 1.705 ( 9.916 3.399 3.573) 11.075 1.901 ( 2.688 -4.750 -8.948) 10.481 2.203 ( 1.226 7.984 -0.738) 8.111 2.524 ( -0.146 -1.202 -3.094) 3.322 2.679 ( 10.151 -7.684 10.004) 16.192 2.867 ( -6.889 -0.032 -0.345) 6.897 2.973 ( -0.909 -1.087 -4.091) 4.330 3.258 ( -3.179 0.844 2.431) 4.090 3.458 ( -4.914 0.199 -4.286) 6.523 3.631 ( 1.916 4.620 5.295) 7.284 3.863 ( 6.799 -1.575 -0.127) 6.980 3.967 ( 1.807 1.224 3.993) 4.551 4.195 ( -2.689 2.241 -6.568) 7.442 6.445 ( 12.126 7.231 -0.049) 14.118 6.872 ( 11.482 -4.453 -0.067) 12.315 ======================= Grid point 324 (148/242) ======================= q-point: ( 0.42 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -2.048 5.596 10.015) 11.654 1.200 ( 3.580 -7.235 3.761) 8.906 1.648 ( 3.426 -8.219 -5.985) 10.729 1.735 ( 8.620 3.311 1.036) 9.292 1.980 ( 2.023 -2.798 -0.818) 3.548 2.091 ( 5.491 6.238 -0.375) 8.319 2.487 ( -0.450 2.310 -3.078) 3.875 2.794 ( -5.275 -0.095 -1.146) 5.399 2.894 ( 3.356 -0.565 -5.809) 6.733 2.978 ( 0.107 -4.716 5.079) 6.931 3.262 ( 2.605 0.091 3.957) 4.739 3.381 ( -4.681 1.435 -3.309) 5.909 3.611 ( 2.479 2.588 5.155) 6.279 3.917 ( 2.344 0.406 -0.455) 2.422 3.997 ( 3.329 -0.370 2.802) 4.367 4.104 ( -3.231 2.541 -4.558) 6.138 6.420 ( 11.713 7.594 0.010) 13.960 7.006 ( 6.241 -2.100 -0.022) 6.585 ======================= Grid point 325 (149/242) ======================= q-point: ( 0.50 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -3.805 4.546 7.976) 9.937 1.346 ( 0.033 -5.370 5.063) 7.380 1.721 ( 1.956 2.280 -2.440) 3.870 1.777 ( 1.963 -5.260 -6.060) 8.261 1.946 ( 1.072 6.026 6.845) 9.183 2.163 ( 9.451 -2.795 -1.539) 9.975 2.423 ( -0.768 2.800 -2.614) 3.907 2.725 ( -5.040 1.946 -2.318) 5.879 2.851 ( 2.825 1.694 -5.613) 6.508 3.080 ( -1.711 -2.892 3.312) 4.718 3.285 ( -1.148 0.614 0.145) 1.310 3.351 ( 3.595 -0.165 1.163) 3.782 3.636 ( 2.751 -0.754 4.446) 5.282 3.896 ( -2.190 1.594 -0.739) 2.808 4.008 ( -4.724 2.411 -1.818) 5.607 4.039 ( 3.015 0.787 0.761) 3.207 6.399 ( 12.483 7.098 0.054) 14.360 7.050 ( 0.589 0.474 0.005) 0.756 ======================= Grid point 326 (150/242) ======================= q-point: ( 0.58 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -5.105 0.791 3.401) 6.185 1.417 ( -1.165 -0.381 2.544) 2.824 1.662 ( -0.346 2.892 2.609) 3.910 1.834 ( -1.775 -2.269 -2.426) 3.766 1.894 ( 3.248 4.144 1.082) 5.375 2.192 ( -0.182 4.731 -4.310) 6.402 2.419 ( 1.508 -3.843 2.033) 4.602 2.650 ( 0.536 2.308 -2.805) 3.672 2.855 ( 2.227 -0.859 -2.192) 3.241 3.072 ( -2.987 2.482 2.804) 4.790 3.280 ( 1.141 -0.542 -1.014) 1.620 3.395 ( 4.465 -0.059 1.768) 4.803 3.718 ( 1.928 -3.905 2.218) 4.887 3.819 ( -5.368 2.926 -1.383) 6.268 3.910 ( -5.839 2.599 -1.163) 6.496 4.038 ( 1.128 1.865 0.433) 2.222 6.399 ( 13.508 6.283 0.043) 14.898 7.001 ( -4.882 3.036 0.002) 5.749 ======================= Grid point 327 (151/242) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -4.279 -5.210 -0.986) 6.814 1.342 ( -0.631 6.170 -4.303) 7.549 1.617 ( -3.215 7.527 4.099) 9.153 1.835 ( -2.281 -3.813 2.776) 5.239 1.864 ( 3.014 3.533 -2.954) 5.504 2.075 ( -0.427 2.957 -2.689) 4.020 2.539 ( 0.024 -6.836 4.170) 8.007 2.634 ( 4.794 1.976 -1.229) 5.329 2.855 ( -1.314 3.103 2.539) 4.219 3.014 ( -1.917 0.462 0.629) 2.070 3.295 ( 2.658 0.505 -1.694) 3.193 3.465 ( 5.181 -2.236 1.543) 5.850 3.689 ( -7.799 3.368 -2.299) 8.801 3.779 ( -5.004 -0.773 -1.571) 5.301 3.839 ( 0.439 -0.109 0.432) 0.625 4.006 ( -0.536 1.994 -0.131) 2.069 6.416 ( 13.698 5.928 -0.001) 14.926 6.864 ( -9.657 5.420 -0.028) 11.074 ======================= Grid point 328 (152/242) ======================= q-point: (-0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -4.519 -5.539 -1.082) 7.229 1.201 ( 0.797 5.778 -12.644) 13.925 1.403 ( -5.407 11.014 3.266) 12.697 1.733 ( 2.010 8.379 -8.060) 11.798 1.978 ( 0.430 -5.122 7.253) 8.889 2.082 ( 2.775 -1.861 1.908) 3.848 2.603 ( 2.090 8.059 5.281) 9.859 2.687 ( -1.581 -8.915 4.576) 10.144 2.796 ( 1.197 1.042 2.272) 2.772 3.041 ( -1.136 -4.195 -1.210) 4.512 3.296 ( 2.997 0.772 -1.982) 3.675 3.477 ( -5.893 3.120 -2.520) 7.128 3.645 ( 4.414 -3.630 0.087) 5.716 3.713 ( -5.353 0.255 -1.214) 5.495 3.860 ( 1.152 0.205 -1.343) 1.781 3.969 ( -1.894 0.687 -0.630) 2.111 6.429 ( 12.843 6.352 -0.026) 14.328 6.657 ( -12.573 7.089 -0.073) 14.433 ======================= Grid point 329 (153/242) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -4.575 2.424 0.339) 5.189 1.055 ( -0.522 7.372 -0.279) 7.395 1.281 ( 1.455 0.047 -8.748) 8.869 1.550 ( 1.255 9.689 -10.529) 14.364 2.013 ( -0.453 3.866 8.523) 9.370 2.176 ( 2.772 -3.380 1.086) 4.504 2.474 ( -1.072 9.651 10.274) 14.137 2.761 ( -0.592 -0.365 -3.259) 3.333 2.932 ( 2.991 -9.222 5.129) 10.968 3.095 ( -2.126 -3.509 -1.590) 4.401 3.330 ( 3.372 -2.250 0.269) 4.063 3.383 ( -4.605 -2.738 -1.580) 5.586 3.652 ( -5.611 0.031 0.098) 5.612 3.798 ( 5.958 -5.296 -4.214) 9.017 3.849 ( 3.760 0.816 1.202) 4.030 3.938 ( -3.701 -0.191 -1.644) 4.055 6.415 ( 0.672 7.136 0.254) 7.172 6.429 ( -0.682 7.059 -0.375) 7.102 ======================= Grid point 330 (154/242) ======================= q-point: (-0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -0.807 0.740 7.499) 7.579 0.955 ( 5.102 9.151 10.984) 15.180 1.243 ( -2.584 1.509 -15.274) 15.565 1.383 ( 4.958 3.787 -13.381) 14.764 1.956 ( 1.944 7.679 11.939) 14.328 2.220 ( 0.889 -0.352 -3.282) 3.418 2.371 ( 0.211 7.437 10.169) 12.600 2.685 ( -1.102 4.802 -8.378) 9.719 3.075 ( 0.625 -2.094 1.912) 2.904 3.099 ( -2.101 -2.147 -2.106) 3.669 3.428 ( -5.772 -10.120 5.116) 12.724 3.539 ( 1.670 -11.237 3.906) 12.013 3.598 ( -2.375 1.354 -0.082) 2.735 3.802 ( -0.860 0.111 -5.108) 5.181 3.884 ( -6.433 -0.861 -1.253) 6.610 4.019 ( 9.618 -7.142 -0.075) 11.979 6.234 ( -6.574 4.724 -0.050) 8.095 6.400 ( 11.939 7.422 -0.070) 14.058 ======================= Grid point 334 (155/242) ======================= q-point: ( 0.25 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 2.514 -0.000 -13.294) 13.530 1.132 ( 7.753 -0.000 -5.213) 9.343 1.400 ( 1.240 -0.000 11.869) 11.933 1.632 ( 3.748 -0.000 0.073) 3.749 1.899 ( 8.001 -0.000 -1.222) 8.094 2.335 ( 3.828 -0.000 -2.761) 4.720 2.496 ( -0.196 0.000 -0.824) 0.847 2.535 ( 13.797 -0.000 11.636) 18.048 2.891 ( -8.015 0.000 -0.802) 8.055 2.913 ( -1.321 0.000 -3.706) 3.934 3.264 ( -4.061 0.000 3.188) 5.163 3.456 ( -3.703 0.000 -4.470) 5.805 3.759 ( 6.620 -0.000 4.159) 7.818 3.800 ( 3.416 -0.000 -0.455) 3.447 4.011 ( 1.167 -0.000 5.772) 5.889 4.225 ( -5.118 0.000 -9.572) 10.854 6.663 ( 13.588 -0.000 0.373) 13.593 6.706 ( 14.201 -0.000 -0.590) 14.213 ======================= Grid point 335 (156/242) ======================= q-point: ( 0.33 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 4.280 -0.805 -8.525) 9.573 1.200 ( 2.130 -1.421 -1.268) 2.858 1.415 ( 2.183 1.240 5.498) 6.044 1.750 ( 5.156 -5.463 3.641) 8.348 1.932 ( 6.658 2.738 -0.539) 7.219 2.314 ( 1.728 3.414 -3.444) 5.148 2.484 ( -0.820 -0.844 -0.963) 1.521 2.734 ( 11.400 -2.467 9.355) 14.952 2.810 ( -6.617 0.456 -1.034) 6.713 2.924 ( 2.102 -2.001 -4.798) 5.607 3.266 ( 0.917 -0.014 4.254) 4.352 3.404 ( -3.855 0.326 -4.062) 5.610 3.768 ( 5.486 4.729 3.121) 7.887 3.888 ( 6.357 -2.407 0.753) 6.839 4.018 ( -0.435 1.989 3.764) 4.280 4.138 ( -5.664 -0.605 -8.236) 10.014 6.681 ( 12.521 7.107 -0.005) 14.398 6.892 ( 10.667 -4.614 -0.182) 11.623 ======================= Grid point 336 (157/242) ======================= q-point: ( 0.42 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 2.529 -2.743 -0.643) 3.786 1.201 ( 0.641 2.150 8.411) 8.705 1.486 ( 1.700 -6.788 -5.615) 8.972 1.852 ( 4.143 1.706 1.503) 4.726 1.968 ( 6.080 -2.032 1.214) 6.525 2.254 ( 5.105 5.711 1.168) 7.749 2.482 ( -1.145 -0.437 -2.894) 3.143 2.741 ( -5.865 0.177 -1.092) 5.968 2.894 ( 7.112 -2.983 1.348) 7.829 2.941 ( 0.207 -0.545 -2.684) 2.747 3.316 ( 3.484 0.701 3.178) 4.768 3.346 ( -1.243 0.208 -1.286) 1.801 3.741 ( 5.272 5.304 3.389) 8.210 3.935 ( -0.694 0.690 -1.266) 1.600 4.020 ( 1.943 -1.097 2.996) 3.736 4.074 ( -3.836 0.562 -4.655) 6.058 6.661 ( 12.131 7.659 -0.003) 14.346 7.022 ( 5.525 -2.206 -0.088) 5.949 ======================= Grid point 337 (158/242) ======================= q-point: ( 0.50 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -0.636 6.500 8.256) 10.527 1.265 ( -1.763 -5.023 6.305) 8.252 1.603 ( 1.010 -8.616 -8.161) 11.910 1.820 ( 3.116 4.337 -2.120) 5.746 2.046 ( 2.335 0.916 3.873) 4.614 2.243 ( 7.846 2.634 2.946) 8.785 2.446 ( -1.082 2.027 -3.468) 4.160 2.685 ( -4.858 0.184 -1.715) 5.155 2.895 ( 3.307 2.416 -5.986) 7.253 3.019 ( 0.431 -4.371 2.789) 5.203 3.270 ( -3.117 0.486 -1.120) 3.348 3.416 ( 8.139 0.625 3.618) 8.929 3.719 ( 4.446 3.535 2.283) 6.122 3.892 ( -4.233 1.025 -0.259) 4.363 3.994 ( -4.878 2.390 -1.723) 5.699 4.069 ( 2.395 -0.296 0.815) 2.547 6.640 ( 12.847 7.401 0.034) 14.827 7.060 ( -0.106 0.424 -0.025) 0.438 ======================= Grid point 338 (159/242) ======================= q-point: ( 0.58 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -1.369 8.374 9.645) 12.846 1.359 ( -3.590 -5.399 5.637) 8.591 1.696 ( 0.024 -2.689 -5.334) 5.974 1.771 ( 2.075 0.413 -2.797) 3.507 2.004 ( 0.099 5.849 2.453) 6.344 2.263 ( 1.752 4.503 -2.944) 5.658 2.397 ( 0.121 -0.522 1.534) 1.625 2.646 ( -1.388 -0.331 -2.490) 2.870 2.878 ( 4.057 1.044 -2.675) 4.971 3.069 ( -1.625 -0.904 0.196) 1.870 3.276 ( 1.541 -1.875 1.840) 3.046 3.467 ( 6.232 2.054 2.242) 6.934 3.716 ( 0.720 0.602 -0.491) 1.059 3.819 ( -4.563 2.853 -0.468) 5.401 3.903 ( -4.425 2.572 0.960) 5.207 4.074 ( 0.553 1.396 -0.143) 1.508 6.636 ( 13.846 6.745 0.041) 15.401 7.006 ( -5.615 2.925 0.008) 6.331 ======================= Grid point 339 (160/242) ======================= q-point: (-0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 1.059 5.198 8.099) 9.682 1.395 ( -1.381 1.488 -2.251) 3.032 1.699 ( -0.367 -2.340 4.946) 5.484 1.766 ( -3.410 3.613 -0.246) 4.974 1.930 ( 1.914 1.472 -2.600) 3.548 2.120 ( -1.506 6.591 -5.813) 8.916 2.465 ( 0.211 -4.018 4.410) 5.969 2.656 ( 2.304 -1.543 -2.573) 3.782 2.889 ( 2.317 1.047 0.026) 2.543 3.031 ( -2.807 2.105 -0.696) 3.577 3.342 ( 4.798 -0.032 2.496) 5.408 3.494 ( 4.186 0.403 1.902) 4.615 3.661 ( -6.364 2.296 -2.396) 7.178 3.732 ( -5.042 1.280 -2.566) 5.800 3.865 ( 1.806 1.421 3.289) 4.012 4.036 ( -0.718 2.368 -1.225) 2.761 6.648 ( 14.107 6.351 0.011) 15.471 6.866 ( -10.455 5.118 0.008) 11.640 ======================= Grid point 340 (161/242) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 3.313 0.654 4.659) 5.754 1.272 ( 0.464 7.228 -11.860) 13.896 1.578 ( -3.376 11.497 5.347) 13.122 1.838 ( -0.421 -3.433 0.894) 3.573 1.892 ( 2.674 1.302 -0.293) 2.989 2.055 ( -1.695 -2.588 -1.057) 3.269 2.561 ( -1.440 -5.369 3.950) 6.819 2.708 ( 4.307 -1.900 -1.508) 4.943 2.853 ( -1.513 4.345 3.864) 6.008 2.989 ( -0.387 -0.362 -2.146) 2.210 3.353 ( 1.766 3.007 1.794) 3.922 3.486 ( -3.315 3.635 -2.101) 5.350 3.622 ( 3.381 -2.079 -0.095) 3.970 3.667 ( -3.426 -0.480 -2.200) 4.100 3.884 ( 2.600 0.727 1.866) 3.281 3.978 ( -1.501 2.373 -1.842) 3.358 6.656 ( -0.557 6.749 0.113) 6.773 6.662 ( 0.506 6.349 -0.146) 6.371 ======================= Grid point 341 (162/242) ======================= q-point: (-0.17 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.455 1.174 0.050) 1.260 1.121 ( 4.072 4.255 -10.989) 12.468 1.404 ( 0.447 10.106 5.891) 11.706 1.706 ( 3.977 10.532 -8.709) 14.234 2.004 ( -3.788 -4.171 4.787) 7.393 2.120 ( -1.135 -6.037 2.078) 6.485 2.601 ( -5.178 1.046 3.794) 6.504 2.766 ( 4.984 0.313 1.344) 5.172 2.849 ( 1.320 -3.900 5.562) 6.920 3.002 ( -1.183 -2.727 -2.955) 4.192 3.309 ( -4.256 0.040 -1.451) 4.497 3.393 ( 3.096 4.538 -0.764) 5.546 3.618 ( -1.832 -0.060 -0.370) 1.870 3.752 ( 5.493 -4.215 -2.735) 7.444 3.899 ( 3.145 0.633 1.890) 3.723 3.916 ( -2.417 1.756 -2.093) 3.648 6.428 ( -12.914 6.316 -0.015) 14.376 6.656 ( 12.561 7.129 -0.040) 14.443 ======================= Grid point 342 (163/242) ======================= q-point: (-0.08 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -0.948 0.198 1.355) 1.665 1.119 ( 7.191 0.149 -2.936) 7.768 1.277 ( 2.312 9.071 1.962) 9.564 1.518 ( 5.825 10.709 -9.518) 15.467 2.019 ( -4.197 -1.181 4.036) 5.941 2.202 ( -0.688 -2.697 -0.911) 2.928 2.532 ( -2.017 3.972 6.107) 7.560 2.753 ( 3.099 6.495 -0.181) 7.199 2.986 ( -1.616 -7.048 3.784) 8.161 3.023 ( -3.079 -3.401 -3.240) 5.616 3.286 ( -3.290 -2.499 -1.139) 4.286 3.419 ( 1.094 -4.478 3.047) 5.526 3.618 ( 2.328 0.190 0.055) 2.336 3.798 ( 2.599 0.349 -3.211) 4.146 3.844 ( -4.060 2.170 -2.537) 5.256 3.992 ( 6.624 -4.818 1.004) 8.252 6.245 ( -7.771 3.845 -0.021) 8.670 6.639 ( 12.553 7.442 -0.029) 14.593 ======================= Grid point 347 (164/242) ======================= q-point: ( 0.33 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 2.858 -0.000 -10.035) 10.434 1.156 ( 2.547 -0.000 -7.111) 7.554 1.530 ( 2.039 -0.000 11.458) 11.638 1.748 ( 4.413 -0.000 6.563) 7.908 2.011 ( 5.325 -0.000 0.481) 5.347 2.331 ( 3.314 -0.000 -5.852) 6.725 2.470 ( -1.983 0.000 1.215) 2.325 2.747 ( -6.856 0.000 -1.507) 7.020 2.842 ( 7.044 -0.000 6.554) 9.621 2.924 ( 6.720 -0.000 -5.553) 8.718 3.322 ( 7.050 -0.000 6.209) 9.394 3.360 ( -3.577 0.000 -3.619) 5.088 3.894 ( 5.920 -0.000 0.874) 5.984 3.906 ( 5.698 -0.000 3.012) 6.445 4.013 ( -8.581 0.000 -9.802) 13.028 4.060 ( -0.432 0.000 3.588) 3.614 6.870 ( 9.323 -0.000 0.477) 9.335 6.912 ( 9.711 -0.000 -0.682) 9.735 ======================= Grid point 348 (165/242) ======================= q-point: ( 0.42 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 3.094 -3.973 -5.500) 7.457 1.181 ( 0.307 -3.860 -5.502) 6.728 1.531 ( 2.853 5.594 9.727) 11.578 1.862 ( 2.102 -3.902 5.238) 6.862 2.037 ( 6.205 2.120 0.875) 6.616 2.349 ( 5.288 0.367 -2.978) 6.080 2.457 ( -1.305 0.142 0.504) 1.406 2.685 ( -5.790 -0.102 -1.418) 5.962 2.901 ( -0.590 -1.323 2.953) 3.289 2.958 ( 7.157 0.684 -6.364) 9.601 3.306 ( -3.309 0.985 -2.712) 4.390 3.435 ( 11.582 0.378 6.562) 13.317 3.861 ( -4.280 2.950 -5.780) 7.774 3.909 ( 1.081 1.422 1.474) 2.316 4.017 ( 3.717 -2.624 1.239) 4.716 4.057 ( -1.712 0.993 1.172) 2.300 6.872 ( 9.099 5.735 0.072) 10.756 7.025 ( 4.752 -2.541 -0.220) 5.393 ======================= Grid point 349 (166/242) ======================= q-point: ( 0.50 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.912 -4.102 -0.722) 4.264 1.225 ( -1.443 -2.705 0.668) 3.137 1.515 ( 1.926 1.396 3.710) 4.407 1.897 ( 1.881 2.315 -1.416) 3.302 2.088 ( 4.411 -0.329 4.242) 6.129 2.363 ( 4.518 2.764 1.916) 5.633 2.446 ( -0.065 0.506 -2.521) 2.572 2.637 ( -4.338 -0.223 -1.688) 4.660 2.900 ( -2.655 -0.794 -1.403) 3.106 2.994 ( 4.669 -1.194 -2.799) 5.573 3.258 ( -0.627 1.074 -0.530) 1.352 3.537 ( 9.294 1.785 4.106) 10.316 3.761 ( -4.893 0.762 -5.290) 7.246 3.900 ( 1.123 2.583 3.087) 4.179 4.006 ( -2.099 2.910 0.438) 3.615 4.081 ( 1.988 -1.066 1.031) 2.480 6.855 ( 9.827 5.763 0.056) 11.392 7.062 ( -0.740 0.244 -0.109) 0.787 ======================= Grid point 350 (167/242) ======================= q-point: ( 0.58 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 0.911 3.726 5.370) 6.599 1.261 ( -3.701 -3.352 6.342) 8.072 1.567 ( 0.783 -5.837 -4.081) 7.165 1.838 ( 1.653 4.503 -3.640) 6.021 2.104 ( 0.547 3.823 3.539) 5.238 2.345 ( 1.851 4.523 -2.766) 5.615 2.413 ( 0.201 1.143 2.005) 2.317 2.610 ( -1.408 -0.958 -2.516) 3.038 2.901 ( 0.786 -0.909 -0.762) 1.423 3.031 ( -0.706 -1.653 -2.152) 2.804 3.277 ( 3.975 -1.165 3.274) 5.280 3.563 ( 1.224 1.635 1.199) 2.368 3.703 ( -0.421 1.274 -3.405) 3.660 3.836 ( -5.015 3.844 -0.677) 6.355 3.960 ( 2.781 3.455 3.741) 5.803 4.094 ( 0.085 0.709 -0.224) 0.748 6.850 ( 10.734 5.341 0.069) 11.990 7.004 ( -6.149 2.909 -0.050) 6.803 ======================= Grid point 351 (168/242) ======================= q-point: (-0.33 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 4.190 8.023 9.878) 13.398 1.335 ( -3.343 -5.194 3.828) 7.267 1.642 ( -0.984 -3.367 -4.546) 5.742 1.782 ( 1.473 0.023 -2.900) 3.253 2.008 ( -1.411 7.630 2.520) 8.158 2.215 ( 0.055 7.440 -6.162) 9.660 2.444 ( 0.874 -1.314 4.740) 4.996 2.625 ( 1.344 -2.075 -3.269) 4.099 2.925 ( 1.779 -0.005 0.876) 1.983 3.012 ( -3.863 0.060 -2.728) 4.730 3.377 ( 5.336 -2.309 5.399) 7.934 3.525 ( -5.562 0.435 -0.006) 5.579 3.674 ( 4.371 2.983 -1.745) 5.572 3.708 ( -6.903 3.344 -2.088) 7.950 3.953 ( 4.606 3.422 3.660) 6.806 4.061 ( -0.925 2.054 -1.653) 2.794 6.853 ( -0.498 4.814 0.265) 4.847 6.864 ( 0.483 5.334 -0.222) 5.360 ======================= Grid point 352 (169/242) ======================= q-point: (-0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 7.433 7.050 9.707) 14.113 1.332 ( 0.735 4.013 -9.492) 10.331 1.683 ( -3.816 -5.372 3.637) 7.526 1.780 ( 0.706 4.996 5.073) 7.155 1.915 ( -2.133 -1.493 -1.093) 2.824 2.072 ( 2.667 7.439 -6.206) 10.048 2.500 ( -0.480 -2.669 3.824) 4.688 2.670 ( 2.029 -3.129 -3.503) 5.117 2.914 ( -2.303 2.040 0.792) 3.177 2.972 ( -0.518 -0.156 -1.330) 1.435 3.395 ( -6.609 2.711 2.375) 7.528 3.516 ( 1.930 0.026 1.554) 2.478 3.619 ( -2.891 -0.765 -1.803) 3.492 3.666 ( 6.643 2.623 -0.616) 7.168 3.952 ( 3.898 2.737 2.576) 5.415 4.001 ( -1.083 2.675 -2.565) 3.861 6.647 ( -14.156 6.367 0.034) 15.522 6.867 ( 10.433 5.141 -0.002) 11.631 ======================= Grid point 353 (170/242) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 6.177 7.293 3.747) 10.265 1.200 ( 4.905 5.887 -11.118) 13.503 1.616 ( 0.882 9.592 6.366) 11.546 1.829 ( -0.945 -1.836 0.421) 2.108 1.954 ( 4.348 3.891 -0.685) 5.875 1.974 ( -6.085 -6.586 -0.442) 8.978 2.542 ( -4.123 -2.225 2.113) 5.139 2.731 ( 0.685 -4.026 -2.050) 4.570 2.884 ( 0.197 -1.105 0.663) 1.304 2.979 ( 2.462 0.730 0.428) 2.603 3.285 ( -6.744 2.694 0.338) 7.270 3.479 ( -1.642 2.898 0.438) 3.359 3.645 ( 6.474 1.838 -0.981) 6.801 3.724 ( 4.856 -3.331 0.133) 5.890 3.926 ( -1.192 2.795 -2.351) 3.842 3.956 ( 2.776 1.819 1.567) 3.670 6.415 ( -13.771 5.936 0.040) 14.996 6.864 ( 9.652 5.478 -0.009) 11.098 ======================= Grid point 354 (171/242) ======================= q-point: (-0.08 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 3.358 6.185 -1.149) 7.131 1.171 ( 7.850 1.339 -4.167) 8.988 1.496 ( 3.360 9.916 6.261) 12.199 1.733 ( 6.984 10.769 -6.729) 14.492 1.940 ( -6.418 -3.330 2.090) 7.526 2.090 ( -2.581 -7.230 0.366) 7.685 2.521 ( -5.615 -0.583 0.837) 5.706 2.808 ( -0.111 -5.186 0.150) 5.189 2.942 ( -1.147 -3.320 -0.522) 3.551 2.980 ( 5.413 3.857 2.658) 7.158 3.219 ( -3.758 -0.901 -0.661) 3.921 3.423 ( -1.650 1.867 1.440) 2.878 3.663 ( 6.348 1.912 -0.901) 6.690 3.805 ( 1.972 -1.615 -0.991) 2.734 3.859 ( 0.198 2.718 -2.170) 3.484 3.985 ( 3.640 -1.650 1.434) 4.246 6.231 ( -8.855 3.261 0.049) 9.437 6.851 ( 9.567 5.669 -0.002) 11.121 ======================= Grid point 360 (172/242) ======================= q-point: ( 0.42 0.42 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 3.334 -0.000 -5.606) 6.522 1.123 ( 0.505 -0.000 -6.085) 6.106 1.665 ( 1.992 -0.000 10.409) 10.598 1.860 ( 1.578 -0.000 7.079) 7.253 2.118 ( 6.017 -0.000 0.932) 6.089 2.375 ( 6.707 -0.000 -5.194) 8.483 2.458 ( -1.422 0.000 2.654) 3.011 2.630 ( -4.768 0.000 -1.532) 5.008 2.876 ( -3.667 0.000 0.245) 3.676 2.988 ( 3.775 -0.000 -6.681) 7.674 3.291 ( 0.415 -0.000 -1.327) 1.390 3.570 ( 9.373 -0.000 5.033) 10.639 3.766 ( -6.661 0.000 -6.132) 9.053 3.989 ( 2.195 -0.000 2.423) 3.270 4.021 ( 3.388 -0.000 2.278) 4.083 4.060 ( -0.953 0.000 0.347) 1.015 6.993 ( 4.335 -0.000 0.577) 4.374 7.031 ( 4.694 -0.000 -0.729) 4.750 ======================= Grid point 361 (173/242) ======================= q-point: ( 0.50 0.42 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 1.439 -3.838 -2.868) 5.003 1.133 ( 0.006 -3.981 -5.824) 7.055 1.656 ( 0.848 6.370 10.444) 12.262 1.918 ( 0.632 -0.844 2.674) 2.875 2.156 ( 4.402 1.147 2.884) 5.386 2.419 ( 5.004 -0.411 -3.903) 6.359 2.453 ( -0.366 0.744 2.162) 2.316 2.592 ( -3.110 -0.222 -1.580) 3.495 2.846 ( -3.675 -0.901 -0.696) 3.848 2.978 ( -0.387 -1.155 -6.077) 6.198 3.302 ( 5.082 1.417 0.665) 5.318 3.568 ( -8.867 -0.644 -2.778) 9.314 3.771 ( 9.651 1.849 1.390) 9.925 3.961 ( -2.731 3.137 1.490) 4.418 4.048 ( 1.575 1.272 1.082) 2.295 4.076 ( 1.177 -1.518 1.061) 2.194 6.996 ( 4.714 2.855 0.293) 5.519 7.059 ( -0.233 0.297 -0.397) 0.548 ======================= Grid point 362 (174/242) ======================= q-point: (-0.42 -0.58 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -3.202 -4.609 0.533) 5.637 1.210 ( 2.140 -6.101 -4.223) 7.723 1.587 ( -0.314 6.068 9.136) 10.972 1.899 ( 0.478 3.123 -2.665) 4.133 2.173 ( 0.234 1.869 4.284) 4.680 2.408 ( 1.085 3.003 -5.777) 6.601 2.452 ( 1.497 0.983 3.618) 4.037 2.572 ( -0.821 -0.832 -2.493) 2.753 2.860 ( -0.858 -2.961 1.124) 3.282 2.974 ( -2.323 -1.931 -4.099) 5.091 3.342 ( 6.943 0.821 3.323) 7.741 3.488 ( -10.439 -1.963 -3.198) 11.093 3.803 ( 6.834 4.282 1.183) 8.151 3.855 ( -5.233 4.514 -0.908) 6.970 4.059 ( 4.578 1.883 2.327) 5.470 4.094 ( -0.970 -0.236 -0.129) 1.006 6.985 ( -0.076 2.793 0.564) 2.850 7.011 ( 0.112 3.134 -0.606) 3.194 ======================= Grid point 363 (175/242) ======================= q-point: (-0.33 -0.58 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -3.789 -5.207 4.150) 7.661 1.305 ( 4.256 -1.367 1.425) 4.691 1.559 ( -0.943 -0.823 3.584) 3.796 1.818 ( 1.029 4.346 -5.636) 7.191 2.124 ( -2.387 4.916 4.473) 7.062 2.302 ( -0.250 5.756 -6.260) 8.507 2.475 ( 2.731 0.602 4.051) 4.922 2.585 ( 1.138 -1.898 -3.850) 4.441 2.914 ( -1.482 -2.171 1.535) 3.044 2.953 ( -3.875 -0.993 -2.164) 4.548 3.426 ( -6.777 -3.140 -1.527) 7.624 3.429 ( 4.952 -0.075 4.873) 6.948 3.695 ( -8.221 4.120 -1.349) 9.295 3.800 ( 6.571 4.678 0.263) 8.070 4.065 ( 1.795 2.221 -0.161) 2.860 4.074 ( 1.539 1.950 0.294) 2.501 6.851 ( -10.783 5.379 0.060) 12.050 7.004 ( 6.215 2.872 -0.051) 6.847 ======================= Grid point 364 (176/242) ======================= q-point: (-0.25 -0.58 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 2.793 -0.745 7.682) 8.207 1.337 ( 2.805 1.293 -1.147) 3.295 1.598 ( -1.472 -2.677 0.562) 3.106 1.760 ( -0.556 -1.089 -4.549) 4.711 2.010 ( -1.901 8.180 5.001) 9.774 2.185 ( 1.830 5.345 -5.006) 7.548 2.504 ( 1.955 0.623 3.421) 3.989 2.616 ( 1.088 -2.788 -4.907) 5.748 2.864 ( -8.786 -0.323 -2.579) 9.163 2.978 ( 1.572 -0.974 2.565) 3.162 3.364 ( -7.340 0.595 -0.087) 7.365 3.534 ( 1.348 -0.269 2.778) 3.099 3.582 ( -1.943 -0.499 0.594) 2.092 3.785 ( 6.387 3.701 0.001) 7.382 4.020 ( -1.293 1.815 -2.623) 3.442 4.057 ( 4.107 3.893 1.217) 5.788 6.636 ( -13.880 6.788 0.048) 15.451 7.007 ( 5.621 2.920 -0.007) 6.334 ======================= Grid point 365 (177/242) ======================= q-point: (-0.17 -0.58 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 7.193 8.710 2.630) 11.598 1.292 ( 4.643 3.583 -7.555) 9.564 1.656 ( -3.668 -5.158 4.527) 7.782 1.783 ( -6.007 -4.914 -0.513) 7.778 1.889 ( 0.620 6.664 4.716) 8.188 2.107 ( 5.460 5.814 -3.127) 8.567 2.509 ( -1.642 0.768 2.574) 3.148 2.655 ( -0.275 -3.973 -5.221) 6.566 2.806 ( -5.753 -2.763 -2.175) 6.742 3.023 ( 3.173 -0.560 3.002) 4.404 3.279 ( -5.659 2.557 0.956) 6.283 3.476 ( -4.022 1.040 -1.446) 4.399 3.684 ( 4.834 -3.605 3.205) 6.830 3.785 ( 6.609 3.048 -0.289) 7.284 3.960 ( -0.649 2.939 -2.628) 3.996 4.027 ( 2.359 3.185 1.030) 4.095 6.398 ( -13.559 6.334 0.073) 14.966 7.001 ( 4.889 3.076 -0.004) 5.777 ======================= Grid point 366 (178/242) ======================= q-point: (-0.08 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 5.862 10.241 -7.542) 14.004 1.270 ( 6.309 3.577 0.624) 7.279 1.675 ( -0.457 3.420 4.344) 5.548 1.804 ( -8.149 -4.449 3.198) 9.820 1.860 ( 1.077 0.178 -2.265) 2.515 2.060 ( 7.102 4.412 -0.248) 8.364 2.473 ( -4.734 0.646 1.878) 5.134 2.706 ( -1.278 -5.286 -4.246) 6.900 2.846 ( -1.801 -5.472 -0.912) 5.833 3.068 ( 2.884 0.189 1.945) 3.484 3.208 ( -1.918 1.985 2.107) 3.472 3.427 ( -2.737 0.832 -1.276) 3.132 3.770 ( 1.420 2.221 -0.942) 2.799 3.793 ( 6.855 -0.428 1.894) 7.125 3.900 ( 0.997 2.208 -1.779) 3.006 4.008 ( 1.186 1.003 0.903) 1.796 6.210 ( -8.818 3.551 0.103) 9.507 6.990 ( 4.793 3.099 0.003) 5.708 ======================= Grid point 373 (179/242) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 1.376 -0.000 -2.390) 2.758 1.065 ( -1.377 0.000 -6.326) 6.475 1.763 ( -0.967 0.000 9.797) 9.845 1.927 ( 0.169 -0.000 4.049) 4.053 2.202 ( 0.724 -0.000 2.741) 2.835 2.429 ( 3.131 -0.000 -5.579) 6.398 2.472 ( 0.283 -0.000 3.472) 3.483 2.566 ( -1.052 0.000 -1.377) 1.733 2.812 ( -1.472 0.000 -0.813) 1.681 2.921 ( -1.614 0.000 -6.778) 6.968 3.379 ( 7.590 -0.000 1.460) 7.729 3.440 ( -13.227 0.000 -2.927) 13.547 3.901 ( 10.473 -0.000 2.442) 10.754 3.955 ( -6.160 0.000 -0.437) 6.176 4.072 ( 1.362 -0.000 1.292) 1.877 4.075 ( 0.903 -0.000 0.605) 1.087 7.034 ( -0.169 0.000 0.656) 0.677 7.066 ( 0.231 -0.000 -0.780) 0.813 ======================= Grid point 374 (180/242) ======================= q-point: (-0.42 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -3.471 -1.590 -0.622) 3.868 1.082 ( 0.160 -6.485 -6.161) 8.946 1.738 ( -1.377 5.641 10.164) 11.705 1.929 ( -0.690 1.159 -0.309) 1.384 2.200 ( -3.428 0.576 3.987) 5.289 2.411 ( -0.630 0.540 -6.983) 7.032 2.495 ( 2.275 0.260 3.746) 4.390 2.555 ( 0.402 0.113 -1.932) 1.976 2.821 ( 0.356 -1.799 1.073) 2.125 2.907 ( -0.267 -1.411 -4.570) 4.791 3.331 ( -11.202 -1.723 -1.541) 11.437 3.448 ( 7.358 0.678 2.654) 7.851 3.849 ( -8.169 3.884 -1.418) 9.155 3.949 ( 4.456 2.888 1.514) 5.521 4.073 ( -1.913 -0.147 -0.028) 1.919 4.114 ( 4.930 -0.581 0.193) 4.968 6.997 ( -4.956 2.909 0.271) 5.752 7.057 ( 0.571 0.233 -0.379) 0.724 ======================= Grid point 375 (181/242) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -6.118 -5.484 3.197) 8.816 1.207 ( 1.523 -9.364 -5.932) 11.189 1.668 ( -0.022 6.474 10.326) 12.188 1.873 ( 0.355 3.564 -4.709) 5.916 2.161 ( -5.728 1.348 5.132) 7.808 2.337 ( -2.209 2.607 -7.883) 8.591 2.535 ( 4.509 0.485 3.634) 5.812 2.553 ( 0.603 -0.575 -3.612) 3.707 2.841 ( -7.127 -1.283 -0.066) 7.242 2.924 ( 2.795 -1.488 1.203) 3.387 3.296 ( -5.983 -3.434 -1.630) 7.088 3.515 ( 6.932 0.536 4.767) 8.430 3.687 ( -9.523 4.531 -1.679) 10.679 3.923 ( 2.463 3.851 1.258) 4.741 4.046 ( -3.433 -0.070 -1.612) 3.793 4.154 ( 5.093 1.296 -0.836) 5.322 6.856 ( -9.883 5.788 0.029) 11.453 7.061 ( 0.833 0.190 -0.093) 0.860 ======================= Grid point 376 (182/242) ======================= q-point: (-0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -3.318 -9.503 7.547) 12.581 1.339 ( 1.252 -6.816 -6.590) 9.564 1.616 ( 0.350 4.607 8.694) 9.846 1.784 ( 1.663 4.724 -7.367) 8.908 2.103 ( -5.192 2.968 6.691) 8.974 2.234 ( -1.668 2.877 -6.391) 7.204 2.533 ( -3.277 -0.797 -6.321) 7.164 2.584 ( 4.710 0.936 3.218) 5.780 2.771 ( -8.170 -0.024 -0.339) 8.178 2.987 ( 2.832 -1.256 3.253) 4.492 3.303 ( -2.920 -1.751 -0.981) 3.544 3.533 ( -7.016 2.653 -1.893) 7.736 3.599 ( 4.884 -0.699 5.658) 7.507 3.886 ( 2.253 3.150 0.710) 3.937 4.009 ( -2.651 0.086 -2.355) 3.546 4.149 ( 3.407 2.943 -1.245) 4.671 6.640 ( -12.880 7.423 0.020) 14.866 7.061 ( 0.134 0.381 -0.030) 0.405 ======================= Grid point 377 (183/242) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 0.698 -7.731 6.646) 10.219 1.370 ( 3.714 2.406 -7.610) 8.803 1.602 ( -1.766 -0.482 4.951) 5.278 1.680 ( -3.394 3.016 -4.957) 6.722 2.024 ( -2.289 5.070 4.962) 7.454 2.182 ( 0.676 0.973 -1.048) 1.582 2.488 ( -7.144 -4.607 -9.442) 12.705 2.584 ( -0.443 3.561 3.764) 5.200 2.737 ( -0.431 -0.850 0.003) 0.953 3.045 ( 2.766 -1.019 3.453) 4.540 3.283 ( -1.901 1.367 0.548) 2.405 3.445 ( -4.639 0.690 -1.966) 5.085 3.686 ( 4.164 -2.209 3.238) 5.719 3.868 ( 2.625 1.639 -0.017) 3.094 3.977 ( -1.233 0.901 -1.382) 2.059 4.106 ( 1.222 3.784 -1.073) 4.119 6.399 ( -12.520 7.134 0.053) 14.410 7.051 ( -0.571 0.468 -0.014) 0.738 ======================= Grid point 378 (184/242) ======================= q-point: (-0.08 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 6.321 9.552 -12.832) 17.201 1.376 ( 2.307 1.570 3.854) 4.759 1.618 ( -9.267 -3.808 2.648) 10.363 1.646 ( -3.144 -5.101 2.630) 6.544 1.951 ( 0.736 4.685 3.361) 5.812 2.177 ( 3.020 1.692 -0.767) 3.546 2.505 ( 0.091 2.720 0.194) 2.729 2.525 ( -6.883 -7.330 -4.495) 11.014 2.771 ( 1.355 -2.153 0.909) 2.701 3.086 ( 0.067 0.051 2.778) 2.779 3.249 ( 1.360 1.923 1.639) 2.870 3.401 ( -2.861 -0.002 -2.025) 3.506 3.765 ( 2.827 -1.984 -0.022) 3.453 3.871 ( 2.610 0.565 -0.723) 2.767 3.941 ( -0.001 2.411 0.752) 2.526 4.042 ( -1.065 2.886 -0.574) 3.129 6.206 ( -7.827 4.444 0.097) 9.001 7.038 ( -0.601 0.334 -0.009) 0.687 ======================= Grid point 386 (185/242) ======================= q-point: (-0.42 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -2.229 0.000 0.303) 2.249 0.952 ( -5.176 0.000 -6.356) 8.197 1.816 ( -1.474 0.000 9.065) 9.184 1.921 ( -2.336 0.000 -1.118) 2.590 2.175 ( -6.576 0.000 4.038) 7.717 2.363 ( -3.427 0.000 -8.278) 8.959 2.538 ( 3.537 -0.000 4.286) 5.558 2.555 ( 0.462 -0.000 -1.732) 1.793 2.803 ( -2.276 0.000 1.377) 2.660 2.906 ( 5.760 -0.000 -3.467) 6.723 3.222 ( -8.141 0.000 0.641) 8.166 3.531 ( 7.029 -0.000 3.159) 7.706 3.797 ( -9.729 0.000 -3.544) 10.355 3.970 ( -4.330 0.000 2.804) 5.158 4.065 ( -2.666 0.000 0.391) 2.695 4.158 ( 8.222 -0.000 -2.809) 8.689 6.999 ( -4.659 0.000 0.704) 4.712 7.025 ( -4.301 0.000 -0.846) 4.383 ======================= Grid point 387 (186/242) ======================= q-point: (-0.33 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -6.656 -1.849 0.715) 6.945 1.019 ( -3.290 -8.643 -3.183) 9.781 1.802 ( -0.388 4.433 7.608) 8.813 1.890 ( -1.237 0.685 -3.067) 3.377 2.132 ( -7.202 -0.054 4.946) 8.737 2.280 ( -6.590 0.078 -9.694) 11.722 2.537 ( -2.308 0.523 -2.051) 3.132 2.598 ( 5.571 -0.254 3.861) 6.782 2.777 ( -5.230 0.201 1.469) 5.436 2.958 ( 7.190 -0.194 -0.111) 7.193 3.208 ( -1.703 -2.426 0.998) 3.127 3.598 ( 4.602 0.491 3.115) 5.579 3.660 ( -9.198 3.148 -2.416) 10.018 3.943 ( -5.794 -0.831 2.342) 6.305 4.021 ( -3.489 1.457 -0.826) 3.870 4.206 ( 6.082 0.527 -3.883) 7.235 6.873 ( -9.206 5.821 0.038) 10.892 7.023 ( -4.620 -2.668 -0.162) 5.338 ======================= Grid point 388 (187/242) ======================= q-point: (-0.25 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -3.596 -9.054 7.416) 12.243 1.139 ( -4.155 -10.691 -4.427) 12.295 1.739 ( -0.657 5.032 3.602) 6.223 1.845 ( 2.040 3.470 -4.383) 5.950 2.099 ( -7.014 0.133 7.118) 9.994 2.167 ( -9.850 -0.964 -8.766) 13.221 2.462 ( -7.942 1.817 -2.976) 8.674 2.673 ( 7.552 0.516 3.243) 8.236 2.738 ( -1.573 1.048 0.683) 2.010 3.022 ( 5.580 -0.186 1.879) 5.891 3.256 ( 1.106 -2.455 0.177) 2.698 3.495 ( -9.123 2.270 -3.087) 9.895 3.666 ( 4.321 0.714 5.116) 6.735 3.917 ( -4.588 -0.033 2.229) 5.101 3.968 ( -2.843 0.010 -2.072) 3.518 4.207 ( 3.133 1.966 -4.060) 5.493 6.661 ( -12.181 7.656 -0.013) 14.387 7.021 ( -5.475 -2.289 -0.058) 5.935 ======================= Grid point 389 (188/242) ======================= q-point: (-0.17 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 0.296 -11.261 10.622) 15.483 1.254 ( -4.416 -9.210 -5.441) 11.573 1.656 ( -0.629 4.673 -0.534) 4.745 1.751 ( 0.848 6.734 -5.316) 8.621 2.021 ( -11.608 -1.053 -2.902) 12.011 2.138 ( -4.989 -3.313 5.610) 8.206 2.333 ( -8.748 1.718 -4.775) 10.113 2.678 ( 0.984 4.231 2.447) 4.985 2.763 ( 6.966 0.087 0.617) 6.994 3.080 ( 4.470 -0.087 2.503) 5.124 3.295 ( 1.660 -0.293 0.677) 1.816 3.399 ( -5.764 0.135 -2.368) 6.233 3.705 ( 2.361 -0.471 1.625) 2.904 3.884 ( -3.268 0.404 1.321) 3.548 3.961 ( -0.886 -1.079 0.008) 1.396 4.161 ( 0.229 3.109 -3.593) 4.757 6.420 ( -11.760 7.574 0.008) 13.988 7.007 ( -6.201 -2.160 -0.027) 6.567 ======================= Grid point 390 (189/242) ======================= q-point: (-0.08 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -3.072 -4.777 -6.202) 8.410 1.353 ( 1.815 -5.062 5.106) 7.415 1.540 ( -5.047 5.516 -3.544) 8.273 1.636 ( -0.159 2.801 1.057) 2.998 1.960 ( -8.308 -3.145 -1.102) 8.952 2.179 ( -1.937 0.026 -0.985) 2.173 2.277 ( -5.504 -7.767 0.393) 9.528 2.618 ( 1.185 4.976 2.885) 5.873 2.803 ( 5.127 1.945 0.348) 5.495 3.111 ( 1.117 1.050 2.700) 3.104 3.308 ( 3.302 1.404 1.511) 3.893 3.359 ( -3.041 -0.789 -2.025) 3.738 3.746 ( 1.786 -2.420 -2.326) 3.803 3.864 ( -2.430 -0.485 0.365) 2.505 3.968 ( -0.525 0.332 1.916) 2.014 4.080 ( -2.136 3.616 -2.649) 4.966 6.224 ( -7.008 5.104 0.045) 8.670 6.991 ( -6.123 -2.409 -0.024) 6.580 ======================= Grid point 399 (190/242) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -8.392 0.000 -3.892) 9.250 0.887 ( -6.497 0.000 3.555) 7.406 1.842 ( -3.385 0.000 -4.334) 5.500 1.893 ( 2.064 -0.000 7.401) 7.683 2.093 ( -5.874 0.000 4.637) 7.484 2.153 ( -12.642 0.000 -9.977) 16.105 2.500 ( -6.301 0.000 -0.512) 6.322 2.663 ( 6.719 -0.000 3.577) 7.612 2.765 ( -0.128 0.000 1.228) 1.235 3.026 ( 8.725 -0.000 -1.676) 8.884 3.198 ( 1.523 -0.000 3.186) 3.531 3.551 ( -11.549 0.000 -5.340) 12.724 3.691 ( 5.589 -0.000 4.975) 7.482 3.876 ( -8.343 0.000 2.868) 8.822 3.992 ( -5.434 0.000 -0.527) 5.459 4.240 ( 4.946 -0.000 -5.598) 7.470 6.881 ( -9.647 0.000 0.723) 9.674 6.898 ( -9.378 0.000 -0.853) 9.416 ======================= Grid point 400 (191/242) ======================= q-point: (-0.25 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -6.076 -8.282 2.895) 10.672 0.909 ( -8.134 -7.605 2.167) 11.344 1.777 ( -2.681 1.819 -4.683) 5.695 1.915 ( 1.488 2.880 2.034) 3.827 1.978 ( -18.091 -0.426 -7.686) 19.661 2.081 ( -4.404 -0.983 7.638) 8.872 2.423 ( -7.219 1.783 -0.681) 7.467 2.749 ( 8.119 -0.525 2.200) 8.428 2.777 ( 3.892 1.213 0.949) 4.186 3.082 ( 6.941 0.325 -2.723) 7.463 3.246 ( 3.020 -1.417 2.505) 4.172 3.418 ( -10.508 0.697 -4.063) 11.288 3.740 ( 2.110 2.034 4.786) 5.612 3.849 ( -4.857 -2.812 3.681) 6.711 3.934 ( -5.237 0.293 -1.143) 5.368 4.237 ( 2.263 1.209 -5.924) 6.456 6.681 ( -12.602 7.199 -0.006) 14.513 6.889 ( -10.571 -4.787 -0.083) 11.605 ======================= Grid point 401 (192/242) ======================= q-point: (-0.17 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -2.986 -14.654 2.383) 15.144 1.010 ( -6.206 -10.485 6.110) 13.630 1.694 ( -1.724 2.341 -7.589) 8.127 1.783 ( -20.368 -2.412 -5.553) 21.249 1.853 ( -2.156 5.537 -1.529) 6.135 2.111 ( -2.801 -1.128 10.540) 10.964 2.313 ( -5.558 3.476 -1.455) 6.715 2.763 ( 2.884 3.496 0.153) 4.534 2.848 ( 9.567 0.202 1.588) 9.700 3.126 ( 5.409 -0.685 -3.357) 6.403 3.308 ( 3.181 -1.117 1.818) 3.830 3.332 ( -5.236 -0.396 -1.296) 5.408 3.714 ( -2.634 0.808 0.646) 2.830 3.859 ( -4.351 0.266 2.667) 5.110 3.929 ( 0.150 -2.457 2.246) 3.332 4.186 ( -0.740 2.492 -5.493) 6.077 6.444 ( -12.185 7.202 -0.014) 14.155 6.871 ( -11.398 -4.561 -0.033) 12.277 ======================= Grid point 402 (193/242) ======================= q-point: (-0.08 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -8.473 -10.240 -2.626) 13.548 1.241 ( -2.431 -11.039 8.574) 14.188 1.606 ( -0.865 4.709 -7.061) 8.531 1.697 ( -6.543 -1.723 -4.398) 8.069 1.707 ( -9.494 -2.054 -4.245) 10.600 2.150 ( -2.778 -1.346 5.106) 5.967 2.224 ( -2.436 1.921 4.654) 5.593 2.719 ( 2.671 4.235 0.823) 5.074 2.907 ( 7.274 2.889 0.521) 7.844 3.152 ( 1.935 0.387 -1.951) 2.775 3.299 ( -2.301 -0.474 -0.827) 2.490 3.373 ( 5.227 -0.246 2.659) 5.869 3.691 ( -3.516 -1.518 -1.952) 4.298 3.837 ( -1.945 -0.532 0.418) 2.059 3.971 ( -0.485 -0.362 3.183) 3.240 4.098 ( -3.070 2.980 -4.371) 6.116 6.249 ( -7.344 4.900 0.004) 8.828 6.851 ( -11.233 -4.883 -0.035) 12.248 ======================= Grid point 412 (194/242) ======================= q-point: (-0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -9.189 0.000 2.580) 9.544 0.788 ( -9.897 0.000 7.629) 12.496 1.741 ( -3.329 0.000 -5.991) 6.854 1.743 ( -24.430 0.000 -6.783) 25.354 1.993 ( 2.194 -0.000 3.193) 3.874 2.062 ( -3.979 0.000 7.283) 8.299 2.382 ( -5.731 0.000 0.732) 5.777 2.833 ( 5.910 -0.000 0.431) 5.926 2.837 ( 10.261 -0.000 2.035) 10.460 3.098 ( 2.076 -0.000 -11.525) 11.710 3.281 ( 4.475 -0.000 3.445) 5.647 3.333 ( -5.803 0.000 0.288) 5.810 3.752 ( -8.117 0.000 2.989) 8.650 3.850 ( 5.852 -0.000 7.137) 9.230 3.879 ( -6.054 0.000 -1.432) 6.221 4.232 ( 0.220 -0.000 -6.362) 6.366 6.678 ( -14.009 0.000 0.684) 14.026 6.687 ( -13.728 0.000 -0.743) 13.748 ======================= Grid point 413 (195/242) ======================= q-point: (-0.17 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -8.266 -11.727 2.358) 14.540 0.825 ( -7.300 -9.585 11.542) 16.685 1.503 ( -26.046 -1.591 -3.849) 26.377 1.673 ( -4.814 0.609 -6.386) 8.021 1.932 ( -2.245 5.853 -1.222) 6.387 2.107 ( -2.170 -2.533 7.827) 8.508 2.328 ( -3.274 2.393 2.324) 4.674 2.854 ( 4.624 3.323 -0.676) 5.735 2.940 ( 10.057 -0.160 0.964) 10.104 3.062 ( -1.663 -3.844 -13.650) 14.278 3.327 ( 3.053 0.656 3.007) 4.335 3.347 ( 5.926 -0.435 3.159) 6.729 3.696 ( -5.442 0.844 3.185) 6.362 3.825 ( -4.772 -0.300 -1.444) 4.995 3.937 ( 3.862 -0.784 7.057) 8.082 4.183 ( -2.421 1.522 -5.994) 6.641 6.447 ( -13.573 6.326 0.002) 14.975 6.662 ( -14.844 -6.078 -0.033) 16.040 ======================= Grid point 414 (196/242) ======================= q-point: (-0.08 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -9.393 -12.892 -0.962) 15.980 1.025 ( -9.597 -11.480 6.873) 16.466 1.393 ( -15.394 -10.666 5.724) 19.583 1.592 ( -4.428 0.218 -6.587) 7.940 1.780 ( -1.947 7.170 -8.157) 11.033 2.139 ( -2.897 -0.273 5.009) 5.793 2.282 ( -0.384 2.696 6.530) 7.075 2.813 ( 2.853 3.628 -1.939) 5.006 3.013 ( 7.368 1.574 -0.007) 7.534 3.074 ( -1.533 -4.895 -9.877) 11.130 3.358 ( 6.491 3.521 2.905) 7.936 3.426 ( 7.131 -0.926 3.263) 7.897 3.646 ( -5.594 1.443 3.260) 6.633 3.810 ( 0.462 -1.281 -2.133) 2.531 3.990 ( 0.639 0.572 5.219) 5.289 4.090 ( -4.556 2.393 -4.882) 7.094 6.256 ( -8.704 3.995 0.005) 9.577 6.638 ( -14.653 -6.432 -0.043) 16.003 ======================= Grid point 425 (197/242) ======================= q-point: (-0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -6.492 0.000 11.712) 13.391 0.696 ( -10.426 0.000 11.420) 15.463 1.242 ( -27.834 0.000 2.743) 27.969 1.593 ( -7.274 0.000 -7.974) 10.793 1.965 ( -4.116 0.000 -6.694) 7.859 2.070 ( -3.954 0.000 9.860) 10.623 2.348 ( -1.144 0.000 4.768) 4.903 2.905 ( -4.431 0.000 -18.405) 18.931 2.944 ( 5.194 -0.000 1.075) 5.304 3.026 ( 8.833 -0.000 0.012) 8.833 3.403 ( 8.673 -0.000 3.096) 9.209 3.413 ( 7.342 -0.000 2.430) 7.734 3.701 ( 0.732 -0.000 6.146) 6.189 3.772 ( -3.779 0.000 -1.539) 4.081 4.002 ( 3.667 -0.000 7.667) 8.498 4.140 ( -4.739 0.000 -5.427) 7.205 6.424 ( -14.901 0.000 0.551) 14.912 6.428 ( -14.461 0.000 -0.558) 14.471 ======================= Grid point 426 (198/242) ======================= q-point: (-0.08 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -8.397 -5.506 7.544) 12.559 0.763 ( -14.018 -10.094 6.717) 18.534 1.134 ( -14.933 -8.769 16.032) 23.599 1.494 ( -7.832 -1.159 -8.195) 11.394 1.825 ( -4.413 5.313 -9.580) 11.810 2.113 ( -3.834 -2.495 7.570) 8.845 2.345 ( -0.310 1.765 4.524) 4.866 2.808 ( -2.047 -1.672 -15.783) 16.003 2.985 ( 2.234 -0.480 -1.559) 2.766 3.087 ( 6.055 0.350 -0.375) 6.077 3.483 ( 8.932 0.597 2.153) 9.208 3.505 ( 8.747 0.003 2.864) 9.204 3.697 ( 0.746 4.793 5.243) 7.143 3.809 ( 8.112 -1.367 1.636) 8.388 4.041 ( -1.334 2.195 2.466) 3.561 4.060 ( -3.914 0.876 0.218) 4.017 6.235 ( -9.868 3.256 0.024) 10.391 6.397 ( -14.484 -6.097 -0.052) 15.715 ======================= Grid point 438 (199/242) ======================= q-point: (-0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -21.169 0.000 5.264) 21.813 0.591 ( -2.217 0.000 16.183) 16.335 1.038 ( -7.335 0.000 26.661) 27.652 1.366 ( -8.408 0.000 -9.334) 12.562 1.775 ( -6.950 0.000 -11.981) 13.851 2.086 ( -4.041 0.000 9.731) 10.536 2.365 ( -1.976 0.000 1.762) 2.647 2.678 ( -1.382 0.000 -22.037) 22.081 3.009 ( 1.453 -0.000 1.514) 2.099 3.133 ( 4.519 -0.000 -0.874) 4.603 3.545 ( 2.612 -0.000 -1.024) 2.805 3.590 ( 9.150 -0.000 2.169) 9.404 3.798 ( 7.364 -0.000 2.588) 7.805 3.938 ( 4.007 -0.000 0.477) 4.035 4.050 ( 16.734 -0.000 7.323) 18.267 4.107 ( 0.676 -0.000 8.423) 8.450 6.202 ( -9.960 0.000 0.356) 9.966 6.207 ( -9.378 0.000 -0.411) 9.387 ======================= Grid point 439 (200/242) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -5.420 0.000 -10.460) 11.781 0.687 ( 5.419 -0.000 10.460) 11.780 1.285 ( -5.215 0.000 -11.340) 12.482 1.285 ( 5.215 -0.000 11.340) 12.482 1.892 ( -3.407 0.000 -28.615) 28.817 1.892 ( 3.408 -0.000 28.617) 28.819 2.264 ( -0.931 0.000 -4.485) 4.581 2.264 ( 0.931 -0.000 4.485) 4.581 3.121 ( -0.941 0.000 -2.956) 3.102 3.121 ( 0.941 -0.000 2.956) 3.102 3.571 ( -6.539 0.000 -0.526) 6.560 3.571 ( 6.539 -0.000 0.526) 6.561 3.912 ( -1.307 0.000 0.335) 1.349 3.912 ( 1.306 -0.000 -0.335) 1.348 4.387 ( 5.798 -0.000 -9.375) 11.023 4.387 ( -5.798 0.000 9.376) 11.023 6.115 ( 0.534 -0.000 -0.325) 0.625 6.115 ( -0.534 0.000 0.325) 0.625 ======================= Grid point 441 (201/242) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 2.682 -7.215 -12.134) 14.369 0.850 ( 7.914 -6.597 3.910) 11.020 1.173 ( -0.399 4.163 -6.939) 8.102 1.346 ( 6.398 5.273 13.428) 15.781 1.802 ( -2.385 -6.820 -25.257) 26.271 2.070 ( 4.402 -2.257 21.477) 22.039 2.277 ( -1.717 -4.413 -1.071) 4.855 2.362 ( 5.918 -5.381 2.092) 8.267 3.084 ( -3.420 0.690 -2.424) 4.248 3.133 ( -0.720 -0.090 1.131) 1.344 3.537 ( -3.761 -1.461 0.801) 4.113 3.639 ( 4.077 -1.488 1.371) 4.551 3.863 ( -5.905 4.268 -0.696) 7.319 3.875 ( -1.934 2.316 0.136) 3.020 4.193 ( -15.710 12.204 3.227) 20.153 4.276 ( 0.479 8.422 -6.545) 10.677 6.131 ( 1.636 -0.858 -0.056) 1.848 6.190 ( 8.226 -4.257 -0.021) 9.262 ======================= Grid point 442 (202/242) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 3.684 -7.550 -11.125) 13.941 1.001 ( 5.459 -5.667 -8.695) 11.726 1.186 ( 6.845 -2.821 10.464) 12.818 1.338 ( 6.385 8.519 13.164) 16.930 1.848 ( -0.726 -10.373 -19.350) 21.967 2.153 ( 1.099 1.583 4.824) 5.195 2.407 ( 3.705 -7.240 -0.414) 8.144 2.523 ( 2.939 -6.357 9.208) 11.569 3.026 ( -3.928 0.860 -2.636) 4.808 3.116 ( -3.046 0.446 0.418) 3.107 3.528 ( -4.787 2.469 -0.692) 5.431 3.659 ( -7.660 4.664 -2.700) 9.366 3.695 ( -0.900 -0.941 1.499) 1.986 3.811 ( -2.173 6.492 2.326) 7.231 3.878 ( -6.533 8.327 1.853) 10.745 4.148 ( 4.216 5.745 -4.879) 8.636 6.162 ( 1.763 -0.757 -0.091) 1.920 6.385 ( 13.223 -6.914 0.029) 14.921 ======================= Grid point 443 (203/242) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 5.709 -6.934 -2.559) 9.339 1.144 ( 2.866 -6.930 2.958) 8.061 1.274 ( 9.378 6.466 4.005) 12.075 1.398 ( 7.302 -4.814 9.565) 12.961 1.929 ( -1.767 -7.694 -13.423) 15.572 2.127 ( -2.286 2.009 1.257) 3.292 2.477 ( 1.077 -1.386 -6.990) 7.207 2.713 ( 3.041 -5.985 6.712) 9.493 2.977 ( -1.734 0.904 -0.787) 2.108 3.062 ( -5.392 1.334 0.559) 5.583 3.341 ( -5.341 6.824 0.006) 8.666 3.595 ( -9.758 1.896 -1.121) 10.004 3.619 ( 3.901 4.251 -1.750) 6.029 3.755 ( -0.319 -2.569 3.589) 4.425 3.849 ( 6.299 2.526 3.344) 7.566 4.088 ( 3.342 3.573 -3.284) 5.892 6.179 ( 0.564 0.111 -0.045) 0.576 6.628 ( 13.565 -7.110 0.054) 15.315 ======================= Grid point 444 (204/242) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -1.200 1.314 11.664) 11.799 1.187 ( 7.022 0.790 2.973) 7.666 1.447 ( 13.778 -10.371 -3.568) 17.610 1.571 ( 4.032 -5.302 4.458) 8.015 1.958 ( -1.725 -3.934 -7.250) 8.427 2.053 ( -3.708 4.216 1.602) 5.839 2.462 ( -2.602 -1.273 -4.196) 5.099 2.778 ( 0.113 -0.706 -7.003) 7.039 2.883 ( -1.439 5.709 -1.273) 6.024 3.091 ( 0.894 -2.855 4.836) 5.687 3.251 ( -0.588 1.799 1.588) 2.470 3.464 ( -6.335 3.449 0.063) 7.213 3.642 ( 1.953 -2.407 0.906) 3.229 3.814 ( 2.709 -1.484 0.971) 3.238 3.885 ( 5.849 1.313 2.906) 6.662 4.049 ( 1.796 2.388 -1.807) 3.492 6.168 ( -0.692 0.889 0.015) 1.127 6.843 ( 10.334 -5.409 0.056) 11.664 ======================= Grid point 445 (205/242) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -1.624 5.217 7.810) 9.532 1.311 ( 6.814 -3.673 1.986) 7.992 1.664 ( 3.507 -3.154 -5.901) 7.555 1.687 ( 3.155 -5.702 0.424) 6.530 1.961 ( -1.616 4.001 3.653) 5.654 2.026 ( 4.193 -5.409 0.472) 6.860 2.449 ( -3.771 -2.096 0.090) 4.316 2.672 ( -1.920 6.778 -6.638) 9.679 2.847 ( -0.763 -1.728 -2.339) 3.007 3.110 ( 1.581 2.288 -0.094) 2.783 3.273 ( 2.212 -0.771 3.349) 4.087 3.370 ( -4.680 1.462 -1.196) 5.047 3.715 ( -0.946 -3.654 2.833) 4.720 3.853 ( 3.055 -0.006 -0.465) 3.090 3.930 ( 5.171 0.384 2.308) 5.675 4.019 ( -0.088 1.500 -1.292) 1.982 6.145 ( -0.873 0.829 0.033) 1.205 6.984 ( 5.408 -2.824 0.036) 6.101 ======================= Grid point 446 (206/242) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -0.000 -0.000 0.000) 0.000 1.389 ( 0.000 -0.000 0.000) 0.000 1.674 ( -0.000 -0.000 0.000) 0.000 1.740 ( 0.001 -0.000 0.000) 0.001 1.933 ( -0.000 0.000 0.000) 0.000 2.129 ( 0.001 0.000 0.000) 0.001 2.486 ( 0.000 -0.000 0.000) 0.001 2.535 ( -0.000 0.001 -0.001) 0.002 2.857 ( -0.000 -0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.305 ( -0.000 0.000 -0.000) 0.000 3.328 ( 0.000 0.000 0.001) 0.001 3.751 ( -0.000 0.000 0.000) 0.000 3.866 ( -0.000 -0.000 0.000) 0.000 3.977 ( 0.001 -0.000 0.000) 0.001 3.982 ( -0.001 0.000 -0.000) 0.001 6.133 ( 0.000 0.000 0.000) 0.000 7.032 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 454 (207/242) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 13.394 -0.000 -9.804) 16.599 0.855 ( 6.172 -0.000 -6.863) 9.230 1.224 ( 6.128 -0.000 1.786) 6.383 1.517 ( 7.000 -0.000 10.967) 13.010 1.599 ( 0.590 -0.000 -26.073) 26.079 2.181 ( 1.097 -0.000 23.380) 23.406 2.262 ( 6.703 -0.000 -3.878) 7.744 2.358 ( 5.306 -0.000 2.077) 5.698 3.055 ( -2.936 0.000 -2.883) 4.114 3.110 ( -4.193 0.000 1.509) 4.457 3.508 ( -1.776 0.000 2.259) 2.873 3.626 ( -3.996 0.000 -1.197) 4.172 3.824 ( -10.958 0.000 -0.215) 10.960 3.900 ( 1.797 -0.000 2.123) 2.782 4.136 ( -22.000 0.000 0.157) 22.001 4.289 ( -2.436 0.000 -8.667) 9.003 6.199 ( 9.296 -0.000 0.342) 9.302 6.210 ( 10.217 -0.000 -0.468) 10.227 ======================= Grid point 455 (208/242) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 9.666 -0.786 -9.492) 13.570 0.921 ( 8.762 -6.429 -9.113) 14.182 1.291 ( 8.811 1.632 6.861) 11.286 1.566 ( 2.673 -4.499 -6.432) 8.292 1.605 ( 7.885 1.760 -2.833) 8.561 2.243 ( 3.259 2.987 -4.004) 5.964 2.341 ( 4.406 -4.281 12.064) 13.538 2.492 ( 4.998 -5.864 6.677) 10.196 3.001 ( -3.725 1.275 -2.030) 4.430 3.079 ( -5.517 -0.363 0.575) 5.559 3.495 ( -6.731 -0.040 0.615) 6.759 3.572 ( -8.009 -1.022 -3.485) 8.794 3.714 ( -4.261 2.040 2.029) 5.142 3.857 ( -10.046 4.159 -1.609) 10.991 3.970 ( 1.050 3.720 3.636) 5.307 4.211 ( -0.231 2.702 -8.012) 8.459 6.236 ( 9.879 3.216 -0.080) 10.389 6.397 ( 14.596 -6.020 -0.046) 15.789 ======================= Grid point 456 (209/242) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 7.217 -7.462 -4.667) 11.382 1.104 ( 10.131 -5.766 -1.406) 11.741 1.381 ( 4.623 -1.188 7.864) 9.199 1.583 ( 9.800 7.950 9.303) 15.678 1.697 ( 3.005 -9.745 -15.854) 18.851 2.184 ( 1.109 4.433 -0.438) 4.591 2.440 ( 2.298 -1.694 -6.408) 7.015 2.683 ( 3.905 -5.475 11.535) 13.352 2.953 ( -2.508 -0.879 0.340) 2.679 3.024 ( -6.971 0.589 -0.615) 7.023 3.377 ( -8.238 3.817 0.194) 9.082 3.503 ( -6.810 -0.875 -4.108) 8.002 3.704 ( -3.503 4.459 -0.234) 5.675 3.745 ( 4.746 -1.824 2.578) 5.700 3.967 ( 4.433 3.148 4.892) 7.314 4.136 ( 0.427 2.296 -6.584) 6.986 6.257 ( 8.702 4.013 -0.078) 9.583 6.637 ( 14.726 -6.392 0.004) 16.053 ======================= Grid point 457 (210/242) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 5.379 -7.633 2.627) 9.701 1.239 ( 0.703 -1.855 10.256) 10.447 1.481 ( 9.725 -2.537 -1.162) 10.118 1.605 ( 8.751 2.530 5.232) 10.505 1.809 ( 3.637 -7.246 -10.720) 13.440 2.116 ( -0.738 4.358 3.039) 5.364 2.421 ( 0.722 0.422 -8.381) 8.422 2.757 ( 0.855 0.308 -2.734) 2.881 2.925 ( -6.393 3.206 -1.710) 7.353 3.042 ( 0.794 -5.861 7.531) 9.576 3.284 ( -1.483 2.087 1.251) 2.850 3.435 ( -6.135 0.613 -3.293) 6.990 3.649 ( 0.147 1.216 2.842) 3.095 3.829 ( 5.403 -1.280 0.507) 5.576 3.978 ( 4.106 2.151 3.806) 5.998 4.082 ( -0.002 1.679 -3.983) 4.323 6.250 ( 7.337 4.911 -0.023) 8.829 6.851 ( 11.273 -4.861 0.026) 12.276 ======================= Grid point 458 (211/242) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -5.101 4.159 12.262) 13.917 1.333 ( 5.788 -3.027 3.502) 7.411 1.622 ( 6.860 -5.461 -7.394) 11.470 1.655 ( 3.598 0.009 0.522) 3.636 1.955 ( 8.711 -6.773 -2.731) 11.367 2.053 ( -0.655 4.336 7.675) 8.839 2.390 ( -0.762 -0.721 -5.352) 5.453 2.719 ( 0.733 3.220 -7.215) 7.935 2.816 ( -4.652 1.463 -0.938) 4.966 3.129 ( -0.588 -1.389 1.356) 2.028 3.294 ( 2.476 -0.484 3.050) 3.959 3.353 ( -4.233 1.599 -1.698) 4.833 3.673 ( -0.370 -1.812 4.320) 4.699 3.875 ( 2.901 0.148 -0.743) 2.999 3.996 ( 3.415 1.192 1.307) 3.846 4.040 ( -0.621 1.800 -0.819) 2.073 6.225 ( 6.999 5.081 0.009) 8.648 6.990 ( 6.142 -2.409 0.032) 6.598 ======================= Grid point 459 (212/242) ======================= q-point: ( 0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -5.773 5.470 9.676) 12.525 1.413 ( 2.487 0.719 0.270) 2.602 1.664 ( 1.898 -1.438 -1.084) 2.616 1.726 ( 4.483 -3.289 -5.713) 7.972 1.964 ( -2.282 4.192 2.972) 5.623 2.137 ( 3.509 -0.889 1.826) 4.055 2.418 ( 0.391 -5.316 1.817) 5.632 2.602 ( 0.372 5.713 -4.869) 7.516 2.808 ( -0.691 -3.000 -2.521) 3.979 3.122 ( -0.170 1.517 -0.230) 1.543 3.278 ( -2.607 0.647 -1.439) 3.047 3.355 ( 2.891 -0.101 2.378) 3.745 3.728 ( -0.147 -2.669 3.055) 4.060 3.868 ( -1.323 1.141 -0.648) 1.863 3.973 ( -2.813 2.036 -1.873) 3.945 4.021 ( 2.306 1.546 1.543) 3.176 6.207 ( 7.806 4.406 -0.010) 8.963 7.038 ( 0.613 0.315 0.016) 0.689 ======================= Grid point 460 (213/242) ======================= q-point: (-0.42 0.08 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -4.764 0.955 3.432) 5.949 1.335 ( -3.689 5.637 -3.813) 7.741 1.722 ( -0.290 0.642 6.197) 6.237 1.757 ( 3.748 3.271 -2.860) 5.738 1.899 ( -1.763 -1.241 -1.969) 2.920 2.069 ( -3.960 4.578 -1.639) 6.271 2.514 ( 4.174 1.163 -1.719) 4.661 2.594 ( 2.140 -6.219 5.239) 8.409 2.858 ( 0.784 -2.815 -0.806) 3.032 3.082 ( -2.372 1.666 0.816) 3.011 3.251 ( -0.613 0.231 -2.311) 2.402 3.397 ( 3.966 -0.609 1.614) 4.325 3.766 ( 0.307 1.646 -0.441) 1.732 3.814 ( -5.007 -0.423 -0.217) 5.029 3.892 ( -4.442 2.169 -1.200) 5.086 4.015 ( -0.026 0.788 0.345) 0.861 6.212 ( 8.773 3.544 -0.047) 9.461 6.990 ( -4.781 3.074 -0.018) 5.684 ======================= Grid point 461 (214/242) ======================= q-point: (-0.33 0.08 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -2.253 -4.677 -4.843) 7.100 1.165 ( -7.347 5.978 -3.178) 9.991 1.580 ( -7.728 12.069 4.594) 15.050 1.642 ( -1.643 7.763 -4.617) 9.180 1.993 ( 5.238 -4.703 -2.425) 7.446 2.033 ( 1.648 -1.668 4.841) 5.379 2.534 ( 5.983 1.240 -0.270) 6.116 2.756 ( 0.934 -8.067 5.401) 9.753 2.867 ( -1.492 3.146 4.051) 5.342 3.055 ( -3.447 -2.249 -2.274) 4.702 3.235 ( 1.318 0.367 -2.135) 2.535 3.459 ( 4.528 -1.531 -1.382) 4.976 3.659 ( -5.809 3.322 -0.728) 6.731 3.814 ( -4.661 -0.794 -1.599) 4.991 3.826 ( -0.295 1.642 0.515) 1.746 4.003 ( -2.291 -0.772 -0.216) 2.427 6.232 ( 8.800 3.296 -0.047) 9.397 6.852 ( -9.557 5.656 -0.050) 11.106 ======================= Grid point 462 (215/242) ======================= q-point: (-0.25 0.08 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.673 0.070 -8.694) 8.720 1.041 ( -7.755 -4.210 -0.255) 8.828 1.320 ( -5.525 12.990 6.438) 15.515 1.448 ( -3.104 9.187 -8.343) 12.793 2.058 ( 4.633 0.676 2.243) 5.191 2.132 ( 2.340 -1.894 3.494) 4.612 2.551 ( 3.512 3.154 3.964) 6.164 2.767 ( -4.980 5.766 -0.771) 7.658 2.937 ( 3.044 -7.327 4.811) 9.279 3.064 ( 1.693 -1.765 -4.023) 4.708 3.273 ( 2.598 -4.185 0.107) 4.927 3.481 ( -5.026 -3.950 -2.165) 6.749 3.641 ( 4.522 -1.886 -1.534) 5.134 3.763 ( -5.804 -0.295 0.274) 5.818 3.805 ( 2.228 2.604 0.029) 3.427 4.003 ( -4.459 -2.645 -0.031) 5.184 6.245 ( 7.739 3.896 -0.003) 8.664 6.640 ( -12.550 7.448 -0.060) 14.593 ======================= Grid point 463 (216/242) ======================= q-point: (-0.17 0.08 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 0.534 0.392 9.705) 9.728 1.090 ( -2.981 -7.147 -13.419) 15.493 1.117 ( -4.013 9.344 10.583) 14.677 1.208 ( -3.112 10.094 -11.193) 15.390 2.063 ( 2.018 5.170 9.434) 10.946 2.142 ( 0.493 1.832 -3.807) 4.254 2.509 ( -1.956 6.009 8.661) 10.721 2.587 ( -1.137 8.007 -10.723) 13.431 3.051 ( 3.672 -1.825 2.398) 4.750 3.107 ( -0.071 -1.839 -1.175) 2.183 3.462 ( 6.866 -11.557 0.987) 13.479 3.558 ( -4.643 -8.993 2.075) 10.331 3.699 ( 1.623 -2.314 -3.618) 4.591 3.722 ( -2.169 -0.311 -2.800) 3.555 3.846 ( 9.071 -2.780 2.464) 9.802 4.012 ( -7.618 -4.528 0.744) 8.893 6.233 ( 6.608 4.752 0.043) 8.140 6.399 ( -11.937 7.437 -0.046) 14.064 ======================= Grid point 464 (217/242) ======================= q-point: (-0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -3.918 10.666 -11.178) 15.939 0.919 ( 3.918 10.666 11.179) 15.940 1.143 ( -0.424 -5.992 -13.735) 14.991 1.143 ( 0.425 -5.993 13.737) 14.993 2.031 ( -1.950 5.805 -15.836) 16.979 2.031 ( 1.950 5.804 15.838) 16.981 2.413 ( 1.548 7.018 -8.596) 11.204 2.413 ( -1.548 7.018 8.597) 11.205 3.110 ( -1.659 -0.830 -2.379) 3.017 3.110 ( 1.659 -0.830 2.379) 3.017 3.604 ( -5.153 0.408 -2.420) 5.707 3.604 ( 5.153 0.408 2.420) 5.707 3.800 ( -2.133 -7.851 -3.151) 8.724 3.800 ( 2.133 -7.850 3.152) 8.724 4.059 ( -3.449 -10.973 -0.519) 11.514 4.059 ( 3.449 -10.973 0.520) 11.514 6.206 ( -6.602 4.986 -0.085) 8.274 6.206 ( 6.602 4.986 0.085) 8.274 ======================= Grid point 468 (218/242) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 3.144 -0.000 -14.308) 14.649 0.872 ( 14.201 -0.000 -6.397) 15.576 1.433 ( 8.202 -0.000 8.125) 11.545 1.443 ( 9.110 -0.000 -15.537) 18.011 1.784 ( 8.774 -0.000 9.286) 12.776 2.239 ( 2.699 -0.000 -5.541) 6.163 2.434 ( 3.054 -0.000 -2.624) 4.026 2.512 ( 8.127 -0.000 19.079) 20.738 2.968 ( -5.326 0.000 -1.546) 5.546 3.023 ( -6.963 0.000 0.366) 6.973 3.421 ( -10.072 0.000 0.723) 10.098 3.484 ( -6.127 0.000 -4.214) 7.436 3.724 ( 1.429 -0.000 3.314) 3.609 3.797 ( -6.511 0.000 -3.274) 7.288 4.041 ( 3.124 -0.000 4.848) 5.768 4.179 ( -2.422 0.000 -9.326) 9.635 6.417 ( 14.331 -0.000 0.455) 14.338 6.435 ( 15.121 -0.000 -0.613) 15.134 ======================= Grid point 469 (219/242) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 6.534 -2.720 -8.365) 10.958 1.042 ( 7.981 -9.001 -8.302) 14.616 1.451 ( 6.087 2.802 4.385) 8.009 1.598 ( 11.331 -4.992 -2.559) 12.643 1.827 ( 7.734 6.315 7.043) 12.219 2.240 ( 1.733 0.632 -5.471) 5.774 2.424 ( 2.653 0.842 -4.392) 5.200 2.707 ( 6.894 -3.480 14.497) 16.425 2.909 ( -5.304 -0.336 -0.230) 5.319 2.958 ( -7.892 -0.411 -0.781) 7.941 3.345 ( -6.350 0.636 0.980) 6.456 3.423 ( -4.898 -0.482 -4.350) 6.568 3.736 ( 0.091 2.374 0.370) 2.404 3.784 ( 6.204 -1.031 1.288) 6.419 4.061 ( 1.145 2.282 3.536) 4.361 4.114 ( -2.177 -0.007 -7.269) 7.588 6.448 ( 13.554 6.304 -0.044) 14.948 6.663 ( 14.916 -6.019 -0.091) 16.085 ======================= Grid point 470 (220/242) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 6.789 -9.696 -0.482) 11.847 1.209 ( 2.662 -8.050 -5.532) 10.123 1.474 ( 1.000 0.995 8.319) 8.438 1.766 ( 10.999 -2.105 -0.811) 11.228 1.804 ( 9.305 5.117 2.223) 10.850 2.204 ( 2.082 3.397 0.163) 3.988 2.406 ( 2.502 0.779 -8.336) 8.738 2.774 ( 0.459 1.454 -0.337) 1.562 2.875 ( -8.018 0.170 -1.104) 8.095 2.986 ( 0.532 -5.379 7.844) 9.525 3.306 ( -0.042 0.897 1.774) 1.988 3.372 ( -4.394 -0.356 -3.955) 5.922 3.706 ( 2.395 3.013 1.909) 4.296 3.866 ( 6.268 -0.848 0.414) 6.339 4.028 ( -1.437 0.295 -3.394) 3.698 4.087 ( 0.073 1.313 1.631) 2.094 6.444 ( 12.173 7.207 -0.031) 14.146 6.871 ( 11.433 -4.531 -0.031) 12.298 ======================= Grid point 471 (221/242) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 0.260 -3.997 5.852) 7.091 1.313 ( 0.897 -4.891 0.709) 5.023 1.527 ( 0.862 -4.234 0.875) 4.409 1.744 ( 3.844 5.093 -0.593) 6.409 1.957 ( 12.752 -3.852 0.779) 13.344 2.174 ( 3.756 4.358 5.432) 7.913 2.372 ( 2.482 1.252 -8.110) 8.574 2.749 ( 2.822 1.606 -4.698) 5.712 2.781 ( -7.729 1.506 -1.699) 8.056 3.080 ( -2.471 -3.328 3.009) 5.122 3.314 ( -2.733 0.418 -0.966) 2.928 3.344 ( 3.678 -0.246 2.197) 4.291 3.694 ( 1.736 1.592 2.598) 3.507 3.906 ( 2.603 0.871 -0.582) 2.806 4.003 ( -1.311 -0.296 -3.937) 4.160 4.079 ( 0.597 1.454 4.037) 4.332 6.420 ( 11.748 7.557 0.002) 13.969 7.006 ( 6.216 -2.148 0.005) 6.577 ======================= Grid point 472 (222/242) ======================= q-point: ( 0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -5.300 6.046 12.381) 14.763 1.412 ( 0.931 -3.764 -0.799) 3.959 1.631 ( 2.394 -6.058 -2.927) 7.141 1.692 ( 2.482 1.886 -3.247) 4.501 2.042 ( 0.597 3.681 2.003) 4.233 2.193 ( 4.704 1.935 2.306) 5.585 2.368 ( 3.820 -2.155 -0.397) 4.404 2.663 ( -2.535 3.797 -3.854) 5.974 2.761 ( 2.263 -1.098 -2.707) 3.695 3.100 ( -2.449 -1.543 -1.389) 3.211 3.281 ( -0.700 0.712 0.277) 1.036 3.399 ( 4.666 0.398 2.624) 5.368 3.706 ( 0.226 -0.883 1.629) 1.866 3.878 ( -1.985 2.184 -0.926) 3.093 3.970 ( -2.629 1.117 -1.041) 3.041 4.073 ( 0.703 1.877 1.985) 2.821 6.400 ( 12.498 7.095 -0.000) 14.371 7.050 ( 0.577 0.464 0.019) 0.741 ======================= Grid point 473 (223/242) ======================= q-point: ( 0.58 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -5.224 7.471 11.948) 15.029 1.381 ( -2.926 4.636 -5.677) 7.892 1.718 ( 3.137 -3.745 1.173) 5.024 1.767 ( 3.740 -5.971 -1.954) 7.312 1.929 ( -2.992 7.705 0.942) 8.319 2.111 ( -3.980 5.798 -3.219) 7.734 2.497 ( 2.909 -5.221 5.019) 7.804 2.596 ( 1.455 1.159 -1.925) 2.677 2.810 ( 3.881 -2.462 -1.815) 4.942 3.078 ( -3.473 0.417 -1.924) 3.992 3.280 ( 3.625 1.570 0.624) 4.000 3.437 ( 4.233 0.435 2.222) 4.800 3.735 ( -2.227 -2.713 -1.132) 3.688 3.792 ( -5.788 3.260 -0.993) 6.716 3.911 ( -2.359 2.918 1.605) 4.081 4.041 ( -0.649 2.236 -0.255) 2.342 6.399 ( 13.516 6.309 -0.030) 14.916 7.001 ( -4.887 3.060 0.006) 5.766 ======================= Grid point 474 (224/242) ======================= q-point: (-0.33 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -2.035 3.902 7.720) 8.886 1.201 ( -5.746 7.361 -8.009) 12.302 1.726 ( -2.770 7.561 3.109) 8.632 1.756 ( -1.815 9.029 -2.663) 9.587 1.921 ( 3.396 -7.873 3.163) 9.139 2.019 ( 0.577 -1.665 -3.119) 3.582 2.587 ( 5.373 -1.171 -1.829) 5.795 2.653 ( -0.946 -5.753 4.997) 7.679 2.879 ( 1.824 -2.330 0.337) 2.979 3.009 ( -4.676 2.151 -1.342) 5.319 3.284 ( 5.125 2.804 0.336) 5.852 3.482 ( 3.992 0.067 0.198) 3.998 3.649 ( -8.329 3.319 -1.357) 9.068 3.744 ( -5.077 -1.510 -1.639) 5.545 3.871 ( 1.345 2.028 2.541) 3.519 3.990 ( -2.014 1.671 -1.399) 2.967 6.415 ( 13.713 5.947 -0.041) 14.947 6.864 ( -9.657 5.464 -0.019) 11.095 ======================= Grid point 475 (225/242) ======================= q-point: (-0.25 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 1.857 -0.348 0.272) 1.909 1.005 ( -6.815 4.638 -3.791) 9.074 1.528 ( -3.782 12.043 6.958) 14.414 1.564 ( -0.354 10.057 -7.345) 12.459 2.075 ( 4.904 -4.124 -1.678) 6.624 2.098 ( 0.029 -4.925 3.494) 6.039 2.646 ( 6.986 0.536 -0.524) 7.026 2.751 ( -5.398 -3.374 1.986) 6.668 2.902 ( 0.702 -0.699 6.413) 6.489 2.976 ( -1.605 -4.264 -5.308) 6.995 3.284 ( 5.032 1.984 0.772) 5.463 3.415 ( -6.824 3.359 -2.827) 8.115 3.629 ( 4.113 -2.430 -1.247) 4.937 3.711 ( -5.964 -1.023 1.050) 6.141 3.870 ( 2.721 1.685 1.951) 3.748 3.942 ( -3.254 0.363 -1.955) 3.814 6.428 ( 12.876 6.343 -0.012) 14.354 6.656 ( -12.581 7.129 -0.033) 14.460 ======================= Grid point 476 (226/242) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 4.479 -2.521 -6.604) 8.369 0.941 ( -4.479 -2.520 6.607) 8.371 1.342 ( 0.878 11.658 -9.544) 15.092 1.342 ( -0.878 11.658 9.546) 15.093 2.143 ( 1.914 -0.401 -4.038) 4.487 2.143 ( -1.914 -0.401 4.038) 4.487 2.655 ( -1.162 5.599 -7.130) 9.140 2.655 ( 1.162 5.600 7.132) 9.142 3.031 ( -1.920 -5.335 -4.377) 7.163 3.031 ( 1.920 -5.335 4.378) 7.163 3.354 ( -5.834 -5.571 -1.462) 8.198 3.354 ( 5.834 -5.571 1.463) 8.198 3.692 ( 4.412 -0.854 -4.146) 6.115 3.692 ( -4.412 -0.854 4.147) 6.115 3.899 ( -5.706 -0.685 -2.391) 6.224 3.899 ( 5.706 -0.685 2.391) 6.225 6.421 ( -11.849 7.104 -0.057) 13.815 6.421 ( 11.849 7.104 0.057) 13.815 ======================= Grid point 482 (227/242) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 5.040 -0.000 -11.142) 12.229 0.973 ( 7.272 -0.000 -9.546) 12.001 1.602 ( 3.491 -0.000 8.172) 8.887 1.642 ( 16.230 -0.000 2.437) 16.412 1.960 ( 3.509 -0.000 4.713) 5.876 2.217 ( 1.801 -0.000 -7.534) 7.746 2.446 ( 3.104 -0.000 -4.015) 5.076 2.818 ( 8.124 -0.000 14.872) 16.946 2.855 ( -4.539 0.000 -1.921) 4.929 2.869 ( -9.112 0.000 -1.265) 9.200 3.322 ( -1.092 0.000 2.059) 2.331 3.364 ( -3.422 0.000 -4.585) 5.721 3.789 ( 5.644 -0.000 -0.848) 5.707 3.834 ( 6.111 -0.000 3.082) 6.844 4.023 ( -5.703 0.000 -9.855) 11.386 4.118 ( 0.229 -0.000 5.100) 5.105 6.673 ( 13.619 -0.000 0.595) 13.632 6.692 ( 14.151 -0.000 -0.744) 14.170 ======================= Grid point 483 (228/242) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 5.847 -7.584 -5.166) 10.881 1.050 ( 4.420 -6.566 -9.508) 12.371 1.609 ( 3.013 4.955 10.694) 12.165 1.831 ( 11.429 -2.870 4.744) 12.703 1.950 ( 3.159 4.214 0.877) 5.339 2.225 ( 2.701 -1.623 -5.726) 6.536 2.442 ( 3.975 2.243 -2.461) 5.185 2.779 ( -5.601 0.702 -1.381) 5.811 2.819 ( -1.965 0.333 -2.631) 3.301 2.954 ( 1.309 -2.913 8.545) 9.123 3.316 ( -2.842 0.068 -4.085) 4.977 3.349 ( 4.992 0.253 3.405) 6.048 3.803 ( 4.801 3.725 -0.350) 6.086 3.905 ( 4.048 -0.609 0.738) 4.160 3.956 ( -2.371 -2.256 -6.674) 7.433 4.125 ( -1.256 1.018 4.840) 5.103 6.681 ( 12.581 7.196 0.001) 14.494 6.889 ( 10.610 -4.769 -0.100) 11.633 ======================= Grid point 484 (229/242) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 2.454 -9.886 -0.758) 10.214 1.170 ( 2.242 -8.271 -7.749) 11.553 1.594 ( 1.181 4.736 12.419) 13.344 1.850 ( 0.904 4.909 -1.444) 5.196 2.023 ( 10.132 -1.869 4.322) 11.173 2.256 ( 4.565 -0.343 -3.985) 6.069 2.422 ( 3.954 3.211 -0.636) 5.133 2.717 ( -6.699 0.079 -1.379) 6.840 2.791 ( 3.816 1.681 -4.819) 6.373 3.014 ( -3.162 -2.855 3.090) 5.263 3.277 ( -2.858 -0.263 -2.204) 3.619 3.421 ( 8.544 0.970 4.249) 9.591 3.754 ( 0.118 2.858 -2.713) 3.943 3.926 ( -0.239 -0.325 1.285) 1.347 3.977 ( 2.921 0.093 -3.640) 4.668 4.115 ( -1.403 0.801 4.758) 5.025 6.661 ( 12.174 7.650 0.008) 14.378 7.020 ( 5.496 -2.286 -0.032) 5.952 ======================= Grid point 485 (230/242) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -1.310 -3.399 4.440) 5.743 1.296 ( 0.508 -7.804 -4.987) 9.275 1.588 ( -0.081 0.938 8.599) 8.651 1.760 ( 1.264 4.920 -4.302) 6.656 2.115 ( 3.463 1.567 3.706) 5.309 2.260 ( 2.757 2.187 -5.097) 6.194 2.416 ( 4.474 1.501 3.831) 6.078 2.643 ( -5.581 0.882 -2.485) 6.173 2.796 ( 6.760 0.995 -3.133) 7.517 3.038 ( -2.468 -2.358 -1.208) 3.621 3.273 ( -0.074 -1.441 1.413) 2.019 3.483 ( 7.537 1.992 3.003) 8.354 3.700 ( -2.177 0.647 -3.776) 4.406 3.900 ( -2.415 3.002 0.063) 3.853 3.971 ( 0.470 0.816 0.503) 1.068 4.109 ( -0.813 1.228 2.485) 2.888 6.640 ( 12.872 7.396 0.013) 14.846 7.060 ( -0.122 0.377 0.003) 0.396 ======================= Grid point 486 (231/242) ======================= q-point: ( 0.58 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -2.340 6.113 11.860) 13.546 1.362 ( -2.164 -1.652 -6.355) 6.914 1.660 ( -0.242 -6.014 3.700) 7.065 1.698 ( 2.309 -0.254 -5.265) 5.754 2.056 ( -0.240 7.383 2.346) 7.750 2.168 ( -2.139 6.072 -4.879) 8.078 2.483 ( 2.501 -2.218 5.711) 6.617 2.588 ( -1.927 -0.142 -2.933) 3.512 2.843 ( 7.338 0.182 -0.530) 7.360 3.036 ( -2.540 -0.809 -2.797) 3.863 3.331 ( 4.812 -1.248 2.825) 5.718 3.514 ( 5.849 2.329 2.267) 6.691 3.660 ( -4.333 -1.180 -4.358) 6.257 3.798 ( -5.680 3.920 -1.197) 7.005 3.957 ( 0.386 2.310 3.481) 4.195 4.071 ( -1.698 2.500 -0.298) 3.037 6.636 ( 13.858 6.765 -0.007) 15.422 7.007 ( -5.618 2.914 0.014) 6.329 ======================= Grid point 487 (232/242) ======================= q-point: ( 0.67 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.811 8.270 13.239) 15.631 1.236 ( -4.609 6.778 -11.006) 13.723 1.768 ( 3.184 -4.087 -2.589) 5.792 1.790 ( -2.159 -6.326 3.324) 7.465 1.925 ( 1.639 7.575 2.392) 8.111 2.005 ( -3.679 5.619 -4.137) 7.888 2.565 ( 1.106 -3.375 2.765) 4.501 2.593 ( -0.277 -2.556 -1.288) 2.876 2.898 ( 5.380 0.367 1.050) 5.493 2.994 ( -3.867 1.104 -2.352) 4.659 3.398 ( 8.069 1.915 2.108) 8.557 3.529 ( 1.631 1.650 0.948) 2.507 3.611 ( -5.080 0.447 -1.762) 5.395 3.683 ( -5.749 1.559 -2.010) 6.286 3.937 ( 1.667 2.595 3.588) 4.732 4.001 ( -2.297 2.594 -2.176) 4.092 6.648 ( 14.120 6.374 -0.023) 15.492 6.867 ( -10.441 5.139 0.010) 11.637 ======================= Grid point 488 (233/242) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -3.092 6.695 -11.731) 13.857 1.019 ( 3.092 6.694 11.733) 13.858 1.715 ( 3.177 9.536 -7.444) 12.508 1.715 ( -3.177 9.535 7.446) 12.509 1.996 ( -0.210 -6.848 -4.874) 8.408 1.996 ( 0.210 -6.849 4.874) 8.409 2.648 ( 3.288 -4.385 -4.100) 6.844 2.648 ( -3.287 -4.385 4.101) 6.845 2.927 ( -1.131 1.056 -3.442) 3.774 2.927 ( 1.131 1.057 3.443) 3.775 3.417 ( -6.148 4.877 -3.538) 8.608 3.417 ( 6.148 4.877 3.538) 8.608 3.634 ( -5.097 -1.562 -1.018) 5.428 3.634 ( 5.097 -1.562 1.019) 5.427 3.931 ( -2.435 1.908 -2.586) 4.032 3.931 ( 2.435 1.908 2.587) 4.033 6.659 ( -13.432 6.569 0.002) 14.952 6.659 ( 13.432 6.569 -0.002) 14.952 ======================= Grid point 496 (234/242) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 6.499 -0.000 -5.185) 8.314 1.004 ( 4.743 -0.000 -7.381) 8.774 1.723 ( 3.044 -0.000 7.655) 8.238 1.909 ( 4.161 -0.000 7.935) 8.960 2.019 ( 5.765 -0.000 0.464) 5.784 2.205 ( 4.614 -0.000 -6.291) 7.802 2.488 ( 2.305 -0.000 0.638) 2.392 2.714 ( -6.821 0.000 -1.832) 7.063 2.821 ( 4.175 -0.000 -4.279) 5.978 2.960 ( -2.916 0.000 4.874) 5.680 3.277 ( -2.120 0.000 -4.373) 4.860 3.443 ( 10.503 -0.000 5.615) 11.910 3.822 ( -7.600 0.000 -8.074) 11.088 3.910 ( 7.455 -0.000 -0.116) 7.456 3.965 ( 5.692 -0.000 2.068) 6.056 4.134 ( -3.156 0.000 4.381) 5.399 6.882 ( 9.330 -0.000 0.731) 9.358 6.896 ( 9.718 -0.000 -0.814) 9.752 ======================= Grid point 497 (235/242) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 4.953 -6.658 -2.755) 8.744 1.052 ( 2.600 -4.825 -5.549) 7.800 1.744 ( 2.458 4.274 9.481) 10.686 1.912 ( -0.137 2.887 -1.198) 3.128 2.105 ( 7.841 -0.558 6.617) 10.275 2.251 ( 6.299 -1.921 -6.164) 9.020 2.492 ( 0.608 1.542 2.382) 2.902 2.653 ( -5.835 -0.166 -1.888) 6.135 2.838 ( 5.587 1.085 -4.692) 7.376 2.949 ( -4.946 -2.027 1.333) 5.509 3.247 ( -0.410 -0.056 -2.784) 2.815 3.553 ( 10.467 1.490 4.994) 11.693 3.723 ( -6.085 0.305 -6.222) 8.708 3.963 ( 5.422 0.839 1.979) 5.832 4.009 ( 3.254 1.070 -1.033) 3.578 4.120 ( -3.470 -0.234 4.192) 5.447 6.873 ( 9.205 5.857 0.041) 10.910 7.022 ( 4.658 -2.715 -0.073) 5.392 ======================= Grid point 498 (236/242) ======================= q-point: ( 0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 2.905 -8.240 -2.183) 9.006 1.151 ( -0.507 -7.220 -2.324) 7.602 1.709 ( 0.154 6.180 10.867) 12.502 1.833 ( 0.958 4.940 -5.246) 7.269 2.190 ( 4.048 0.791 6.089) 7.355 2.287 ( 4.488 0.730 -6.887) 8.252 2.481 ( 0.409 1.322 3.702) 3.952 2.596 ( -4.746 0.295 -2.470) 5.359 2.852 ( 4.504 0.062 -1.730) 4.826 2.964 ( -2.522 -3.140 -1.702) 4.373 3.265 ( 3.468 -1.261 1.189) 3.877 3.588 ( -1.084 0.938 -0.496) 1.516 3.670 ( 3.763 2.066 -2.001) 4.736 3.943 ( -3.061 4.317 0.267) 5.299 4.011 ( 3.936 0.829 1.075) 4.164 4.120 ( -1.650 0.065 2.249) 2.790 6.856 ( 9.902 5.792 0.028) 11.472 7.060 ( -0.817 0.154 -0.023) 0.832 ======================= Grid point 499 (237/242) ======================= q-point: ( 0.58 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 1.534 -4.979 2.097) 5.616 1.250 ( -2.131 -6.269 -2.267) 6.999 1.656 ( -0.908 3.583 9.456) 10.153 1.722 ( 0.721 4.674 -8.142) 9.416 2.184 ( 0.921 5.111 4.667) 6.982 2.233 ( 0.602 4.818 -5.918) 7.654 2.497 ( 0.706 -0.568 4.529) 4.619 2.551 ( -2.192 -0.327 -3.258) 3.940 2.901 ( 5.041 -0.689 0.971) 5.180 2.980 ( -2.352 -1.984 -2.778) 4.145 3.358 ( 6.795 -2.540 4.165) 8.365 3.536 ( -7.125 -1.348 -4.250) 8.405 3.671 ( 7.831 4.103 0.573) 8.859 3.816 ( -6.561 4.851 -1.106) 8.234 4.026 ( 3.003 2.105 2.655) 4.527 4.090 ( -2.403 1.932 -0.359) 3.104 6.851 ( 10.823 5.380 0.010) 12.086 7.003 ( -6.243 2.839 -0.001) 6.858 ======================= Grid point 500 (238/242) ======================= q-point: ( 0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -1.785 2.966 -9.886) 10.474 1.250 ( 1.785 2.966 9.886) 10.474 1.682 ( 1.898 -3.984 -6.059) 7.496 1.682 ( -1.898 -3.984 6.059) 7.496 2.094 ( 0.128 8.019 -5.501) 9.725 2.094 ( -0.128 8.018 5.501) 9.724 2.542 ( 0.290 -1.706 -4.704) 5.013 2.542 ( -0.291 -1.706 4.704) 5.013 2.957 ( -4.167 -0.029 -2.294) 4.757 2.957 ( 4.167 -0.029 2.294) 4.757 3.481 ( -7.529 -1.615 -4.243) 8.792 3.481 ( 7.529 -1.615 4.243) 8.792 3.671 ( -7.044 3.922 -1.328) 8.171 3.671 ( 7.044 3.922 1.328) 8.171 4.017 ( -2.492 2.884 -2.709) 4.676 4.017 ( 2.492 2.884 2.709) 4.676 6.859 ( -11.026 5.073 -0.007) 12.137 6.859 ( 11.026 5.073 0.007) 12.137 ======================= Grid point 510 (239/242) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 5.360 -0.000 -0.158) 5.362 1.004 ( 1.385 -0.000 -5.038) 5.225 1.840 ( 2.753 -0.000 6.638) 7.186 1.936 ( 0.537 -0.000 -1.664) 1.748 2.192 ( 5.696 -0.000 7.385) 9.326 2.270 ( 7.333 -0.000 -5.082) 8.922 2.512 ( -0.659 0.000 2.546) 2.630 2.599 ( -4.421 0.000 -1.847) 4.791 2.866 ( 2.391 -0.000 -4.925) 5.475 2.875 ( -6.488 0.000 0.062) 6.488 3.253 ( 4.757 -0.000 -2.097) 5.199 3.593 ( -7.349 0.000 -2.683) 7.824 3.731 ( 10.477 -0.000 2.556) 10.784 4.020 ( 4.974 -0.000 -1.334) 5.150 4.058 ( 2.970 -0.000 1.166) 3.191 4.083 ( -6.302 0.000 3.583) 7.249 7.007 ( 4.308 -0.000 0.821) 4.385 7.014 ( 4.714 -0.000 -0.837) 4.788 ======================= Grid point 511 (240/242) ======================= q-point: ( 0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 3.893 -4.568 0.310) 6.010 1.029 ( -1.078 -4.503 -2.794) 5.408 1.849 ( 0.821 4.279 7.378) 8.568 1.897 ( 1.098 3.747 -4.715) 6.122 2.260 ( 2.807 0.386 6.998) 7.549 2.305 ( 4.362 0.057 -6.037) 7.448 2.511 ( -0.104 0.800 2.611) 2.733 2.556 ( -3.057 0.359 -2.246) 3.810 2.844 ( -1.427 -1.758 1.004) 2.477 2.878 ( -1.870 -2.945 -3.787) 5.149 3.312 ( 8.855 -0.224 0.545) 8.875 3.504 ( -9.897 -0.424 -3.053) 10.366 3.813 ( 10.632 3.148 2.143) 11.294 3.976 ( -6.157 3.855 -0.521) 7.283 4.061 ( 3.738 0.178 0.802) 3.828 4.102 ( -1.442 -1.220 1.133) 2.202 7.000 ( 5.222 3.111 0.058) 6.079 7.054 ( -0.774 0.005 -0.057) 0.777 ======================= Grid point 512 (241/242) ======================= q-point: ( 0.58 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 1.437 -7.057 -4.324) 8.401 1.104 ( -1.437 -7.058 4.324) 8.401 1.788 ( 0.734 6.227 -8.567) 10.617 1.788 ( -0.734 6.227 8.567) 10.617 2.277 ( 0.358 2.431 -6.180) 6.651 2.277 ( -0.358 2.432 6.180) 6.651 2.518 ( -1.409 0.200 -2.913) 3.242 2.518 ( 1.409 0.200 2.913) 3.242 2.904 ( -1.574 -3.080 -3.004) 4.581 2.904 ( 1.574 -3.080 3.004) 4.581 3.415 ( -9.379 -1.226 -3.781) 10.187 3.415 ( 9.379 -1.226 3.781) 10.187 3.831 ( -8.203 4.883 -1.282) 9.632 3.831 ( 8.203 4.883 1.282) 9.632 4.088 ( -2.993 0.767 -0.696) 3.167 4.088 ( 2.993 0.767 0.696) 3.167 6.998 ( -5.773 2.943 -0.210) 6.483 6.998 ( 5.773 2.943 0.210) 6.483 ======================= Grid point 525 (242/242) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -1.950 0.000 -2.873) 3.472 0.965 ( 1.950 -0.000 2.873) 3.472 1.917 ( -0.071 0.000 -4.794) 4.794 1.917 ( 0.071 -0.000 4.794) 4.794 2.303 ( 0.759 -0.000 -6.491) 6.535 2.303 ( -0.759 0.000 6.491) 6.535 2.533 ( -1.087 0.000 -2.271) 2.518 2.533 ( 1.087 -0.000 2.271) 2.518 2.822 ( -0.361 0.000 -2.568) 2.593 2.822 ( 0.361 -0.000 2.568) 2.593 3.401 ( -10.595 0.000 -1.163) 10.659 3.401 ( 10.595 -0.000 1.163) 10.659 3.940 ( -9.413 0.000 -1.331) 9.507 3.940 ( 9.413 -0.000 1.331) 9.507 4.082 ( -0.759 0.000 -0.094) 0.765 4.082 ( 0.759 -0.000 0.094) 0.765 7.050 ( 0.223 -0.000 -0.846) 0.875 7.050 ( -0.223 0.000 0.846) 0.875 =================== 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 3/15552 10.0 62.904 57.177 60.971 0.000 7.112 -0.000 3/15552 20.0 20.165 19.396 21.955 0.000 2.574 -0.000 3/15552 30.0 10.596 10.200 12.217 0.000 1.451 -0.000 3/15552 40.0 7.016 6.641 8.201 0.000 1.018 -0.000 3/15552 50.0 5.275 4.897 6.148 0.000 0.796 -0.000 3/15552 60.0 4.266 3.888 4.926 0.000 0.660 -0.000 3/15552 70.0 3.607 3.235 4.118 0.000 0.565 -0.000 3/15552 80.0 3.140 2.778 3.543 0.000 0.495 -0.000 3/15552 90.0 2.789 2.438 3.113 0.000 0.441 -0.000 3/15552 100.0 2.514 2.176 2.778 0.000 0.398 -0.000 3/15552 110.0 2.291 1.967 2.510 0.000 0.363 -0.000 3/15552 120.0 2.107 1.795 2.290 0.000 0.333 -0.000 3/15552 130.0 1.951 1.652 2.106 0.000 0.308 -0.000 3/15552 140.0 1.817 1.531 1.950 0.000 0.286 -0.000 3/15552 150.0 1.701 1.426 1.816 0.000 0.268 -0.000 3/15552 160.0 1.599 1.336 1.699 0.000 0.251 -0.000 3/15552 170.0 1.509 1.256 1.597 0.000 0.237 -0.000 3/15552 180.0 1.428 1.185 1.506 0.000 0.224 -0.000 3/15552 190.0 1.356 1.122 1.426 0.000 0.212 -0.000 3/15552 200.0 1.290 1.066 1.353 0.000 0.202 -0.000 3/15552 210.0 1.231 1.015 1.288 0.000 0.192 -0.000 3/15552 220.0 1.177 0.968 1.229 0.000 0.184 -0.000 3/15552 230.0 1.128 0.926 1.175 0.000 0.176 -0.000 3/15552 240.0 1.082 0.887 1.125 0.000 0.168 -0.000 3/15552 250.0 1.040 0.852 1.080 0.000 0.162 -0.000 3/15552 260.0 1.001 0.819 1.038 0.000 0.156 -0.000 3/15552 270.0 0.965 0.788 0.999 0.000 0.150 -0.000 3/15552 280.0 0.931 0.760 0.963 0.000 0.145 -0.000 3/15552 290.0 0.900 0.734 0.930 0.000 0.140 -0.000 3/15552 300.0 0.871 0.710 0.899 0.000 0.135 -0.000 3/15552 310.0 0.843 0.687 0.869 0.000 0.131 -0.000 3/15552 320.0 0.818 0.665 0.842 0.000 0.127 -0.000 3/15552 330.0 0.793 0.645 0.816 0.000 0.123 -0.000 3/15552 340.0 0.771 0.626 0.792 0.000 0.119 -0.000 3/15552 350.0 0.749 0.608 0.770 0.000 0.116 -0.000 3/15552 360.0 0.729 0.591 0.748 0.000 0.113 -0.000 3/15552 370.0 0.709 0.575 0.728 0.000 0.110 -0.000 3/15552 380.0 0.691 0.560 0.709 0.000 0.107 -0.000 3/15552 390.0 0.673 0.546 0.690 0.000 0.104 -0.000 3/15552 400.0 0.657 0.532 0.673 0.000 0.101 -0.000 3/15552 410.0 0.641 0.519 0.657 0.000 0.099 -0.000 3/15552 420.0 0.626 0.507 0.641 0.000 0.097 -0.000 3/15552 430.0 0.612 0.495 0.626 0.000 0.094 -0.000 3/15552 440.0 0.598 0.484 0.612 0.000 0.092 -0.000 3/15552 450.0 0.585 0.473 0.598 0.000 0.090 -0.000 3/15552 460.0 0.572 0.463 0.585 0.000 0.088 -0.000 3/15552 470.0 0.560 0.453 0.573 0.000 0.086 -0.000 3/15552 480.0 0.549 0.444 0.561 0.000 0.085 -0.000 3/15552 490.0 0.538 0.435 0.549 0.000 0.083 -0.000 3/15552 500.0 0.527 0.426 0.538 0.000 0.081 -0.000 3/15552 510.0 0.517 0.418 0.528 0.000 0.080 -0.000 3/15552 520.0 0.507 0.410 0.518 0.000 0.078 -0.000 3/15552 530.0 0.498 0.402 0.508 0.000 0.077 -0.000 3/15552 540.0 0.489 0.394 0.498 0.000 0.075 -0.000 3/15552 550.0 0.480 0.387 0.489 0.000 0.074 -0.000 3/15552 560.0 0.471 0.380 0.481 0.000 0.073 -0.000 3/15552 570.0 0.463 0.374 0.472 0.000 0.071 -0.000 3/15552 580.0 0.455 0.367 0.464 0.000 0.070 -0.000 3/15552 590.0 0.448 0.361 0.456 0.000 0.069 -0.000 3/15552 600.0 0.440 0.355 0.449 0.000 0.068 -0.000 3/15552 610.0 0.433 0.349 0.441 0.000 0.067 -0.000 3/15552 620.0 0.426 0.344 0.434 0.000 0.066 -0.000 3/15552 630.0 0.419 0.338 0.427 0.000 0.065 -0.000 3/15552 640.0 0.413 0.333 0.421 0.000 0.064 -0.000 3/15552 650.0 0.407 0.328 0.414 0.000 0.063 -0.000 3/15552 660.0 0.401 0.323 0.408 0.000 0.062 -0.000 3/15552 670.0 0.395 0.318 0.402 0.000 0.061 -0.000 3/15552 680.0 0.389 0.313 0.396 0.000 0.060 -0.000 3/15552 690.0 0.383 0.309 0.390 0.000 0.059 -0.000 3/15552 700.0 0.378 0.304 0.384 0.000 0.058 -0.000 3/15552 710.0 0.373 0.300 0.379 0.000 0.057 -0.000 3/15552 720.0 0.367 0.296 0.374 0.000 0.057 -0.000 3/15552 730.0 0.362 0.292 0.369 0.000 0.056 -0.000 3/15552 740.0 0.358 0.288 0.364 0.000 0.055 -0.000 3/15552 750.0 0.353 0.284 0.359 0.000 0.054 -0.000 3/15552 760.0 0.348 0.280 0.354 0.000 0.054 -0.000 3/15552 770.0 0.344 0.277 0.350 0.000 0.053 -0.000 3/15552 780.0 0.339 0.273 0.345 0.000 0.052 -0.000 3/15552 790.0 0.335 0.270 0.341 0.000 0.052 -0.000 3/15552 800.0 0.331 0.266 0.336 0.000 0.051 -0.000 3/15552 810.0 0.327 0.263 0.332 0.000 0.050 -0.000 3/15552 820.0 0.323 0.260 0.328 0.000 0.050 -0.000 3/15552 830.0 0.319 0.257 0.324 0.000 0.049 -0.000 3/15552 840.0 0.315 0.254 0.320 0.000 0.048 -0.000 3/15552 850.0 0.312 0.251 0.317 0.000 0.048 -0.000 3/15552 860.0 0.308 0.248 0.313 0.000 0.047 -0.000 3/15552 870.0 0.304 0.245 0.309 0.000 0.047 -0.000 3/15552 880.0 0.301 0.242 0.306 0.000 0.046 -0.000 3/15552 890.0 0.298 0.240 0.302 0.000 0.046 -0.000 3/15552 900.0 0.294 0.237 0.299 0.000 0.045 -0.000 3/15552 910.0 0.291 0.234 0.296 0.000 0.045 -0.000 3/15552 920.0 0.288 0.232 0.293 0.000 0.044 -0.000 3/15552 930.0 0.285 0.229 0.289 0.000 0.044 -0.000 3/15552 940.0 0.282 0.227 0.286 0.000 0.043 -0.000 3/15552 950.0 0.279 0.224 0.283 0.000 0.043 -0.000 3/15552 960.0 0.276 0.222 0.280 0.000 0.042 -0.000 3/15552 970.0 0.273 0.220 0.277 0.000 0.042 -0.000 3/15552 980.0 0.270 0.218 0.275 0.000 0.042 -0.000 3/15552 990.0 0.268 0.215 0.272 0.000 0.041 -0.000 3/15552 1000.0 0.265 0.213 0.269 0.000 0.041 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:26:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|