----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:27:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.214565309999999 4.214565309999999 4.239078345000000 b 4.214565309999999 -4.214565309999999 4.239078345000000 c 4.214565309999999 4.214565309999999 -4.239078345000000 Atomic positions (fractional): *1 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 2 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 *3 Nd 0.37500000000000 0.99704718420479 0.12204718420479 144.242 4 Nd 0.00295281579521 0.12500000000000 0.37795281579521 144.242 5 Nd 0.87500000000000 0.25295281579521 0.87795281579521 144.242 6 Nd 0.74704718420479 0.62500000000000 0.62204718420479 144.242 *7 S 0.62501850711829 0.87699789989521 0.89847715267091 32.065 8 S 0.62699789989521 0.87501850711829 0.39847715267091 32.065 9 S 0.12300210010479 0.02147925277570 0.74802060722308 32.065 10 S 0.47654135444738 0.22852074722430 0.60152284732909 32.065 11 S 0.77147925277570 0.37300210010479 0.24802060722308 32.065 12 S 0.12498149288171 0.52345864555262 0.75197939277692 32.065 13 S 0.27345864555262 0.37498149288171 0.25197939277692 32.065 14 S 0.97852074722430 0.72654135444738 0.10152284732909 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.429130619999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.429130619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.478156690000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 2 Ca 0.00000000000000 0.50000000000000 0.75000000000000 40.078 > 2 3 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 2 *5 Nd 0.37204718420479 0.75000000000000 0.62500000000000 144.242 > 3 6 Nd 0.25000000000000 0.12795281579521 0.87500000000000 144.242 > 4 7 Nd 0.12795281579521 0.75000000000000 0.12500000000000 144.242 > 5 8 Nd 0.25000000000000 0.37204718420479 0.37500000000000 144.242 > 6 9 Nd 0.87204718420479 0.25000000000000 0.12500000000000 144.242 > 3 10 Nd 0.75000000000000 0.62795281579521 0.37500000000000 144.242 > 4 11 Nd 0.62795281579521 0.25000000000000 0.62500000000000 144.242 > 5 12 Nd 0.75000000000000 0.87204718420479 0.87500000000000 144.242 > 6 *13 S 0.57522827272391 0.32324887994700 0.30176962717130 32.065 > 7 14 S 0.32324887994700 0.07522827272391 0.55176962717130 32.065 > 8 15 S 0.32324887994700 0.42477172727608 0.69823037282870 32.065 > 9 16 S 0.17675112005300 0.42477172727608 0.05176962717130 32.065 > 10 17 S 0.92477172727609 0.32324887994700 0.44823037282870 32.065 > 11 18 S 0.57522827272391 0.17675112005300 0.94823037282870 32.065 > 12 19 S 0.17675112005300 0.07522827272391 0.19823037282870 32.065 > 13 20 S 0.92477172727609 0.17675112005300 0.80176962717130 32.065 > 14 21 S 0.07522827272391 0.82324887994700 0.80176962717130 32.065 > 7 22 S 0.82324887994700 0.57522827272391 0.05176962717130 32.065 > 8 23 S 0.82324887994700 0.92477172727609 0.19823037282870 32.065 > 9 24 S 0.67675112005300 0.92477172727609 0.55176962717130 32.065 > 10 25 S 0.42477172727608 0.82324887994700 0.94823037282870 32.065 > 11 26 S 0.07522827272391 0.67675112005300 0.44823037282870 32.065 > 12 27 S 0.67675112005300 0.57522827272391 0.69823037282870 32.065 > 13 28 S 0.42477172727608 0.67675112005300 0.30176962717130 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.858261239999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.858261239999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.478156690000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 5 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 2 6 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 2 7 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 2 8 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 2 9 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 1 10 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 1 11 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 1 12 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 1 13 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 2 14 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 2 15 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 2 16 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 2 *17 Nd 0.18602359210239 0.37500000000000 0.62500000000000 144.242 > 3 18 Nd 0.68602359210239 0.37500000000000 0.62500000000000 144.242 > 3 19 Nd 0.18602359210239 0.87500000000000 0.62500000000000 144.242 > 3 20 Nd 0.68602359210239 0.87500000000000 0.62500000000000 144.242 > 3 21 Nd 0.12500000000000 0.06397640789761 0.87500000000000 144.242 > 4 22 Nd 0.62500000000000 0.06397640789761 0.87500000000000 144.242 > 4 23 Nd 0.12500000000000 0.56397640789761 0.87500000000000 144.242 > 4 24 Nd 0.62500000000000 0.56397640789761 0.87500000000000 144.242 > 4 25 Nd 0.06397640789761 0.37500000000000 0.12500000000000 144.242 > 5 26 Nd 0.56397640789761 0.37500000000000 0.12500000000000 144.242 > 5 27 Nd 0.06397640789761 0.87500000000000 0.12500000000000 144.242 > 5 28 Nd 0.56397640789761 0.87500000000000 0.12500000000000 144.242 > 5 29 Nd 0.12500000000000 0.18602359210239 0.37500000000000 144.242 > 6 30 Nd 0.62500000000000 0.18602359210239 0.37500000000000 144.242 > 6 31 Nd 0.12500000000000 0.68602359210239 0.37500000000000 144.242 > 6 32 Nd 0.62500000000000 0.68602359210239 0.37500000000000 144.242 > 6 33 Nd 0.43602359210239 0.12500000000000 0.12500000000000 144.242 > 3 34 Nd 0.93602359210239 0.12500000000000 0.12500000000000 144.242 > 3 35 Nd 0.43602359210239 0.62500000000000 0.12500000000000 144.242 > 3 36 Nd 0.93602359210239 0.62500000000000 0.12500000000000 144.242 > 3 37 Nd 0.37500000000000 0.31397640789761 0.37500000000000 144.242 > 4 38 Nd 0.87500000000000 0.31397640789761 0.37500000000000 144.242 > 4 39 Nd 0.37500000000000 0.81397640789761 0.37500000000000 144.242 > 4 40 Nd 0.87500000000000 0.81397640789761 0.37500000000000 144.242 > 4 41 Nd 0.31397640789761 0.12500000000000 0.62500000000000 144.242 > 5 42 Nd 0.81397640789761 0.12500000000000 0.62500000000000 144.242 > 5 43 Nd 0.31397640789761 0.62500000000000 0.62500000000000 144.242 > 5 44 Nd 0.81397640789761 0.62500000000000 0.62500000000000 144.242 > 5 45 Nd 0.37500000000000 0.43602359210239 0.87500000000000 144.242 > 6 46 Nd 0.87500000000000 0.43602359210239 0.87500000000000 144.242 > 6 47 Nd 0.37500000000000 0.93602359210239 0.87500000000000 144.242 > 6 48 Nd 0.87500000000000 0.93602359210239 0.87500000000000 144.242 > 6 *49 S 0.28761413636196 0.16162443997350 0.30176962717130 32.065 > 7 50 S 0.78761413636196 0.16162443997350 0.30176962717130 32.065 > 7 51 S 0.28761413636196 0.66162443997350 0.30176962717130 32.065 > 7 52 S 0.78761413636196 0.66162443997350 0.30176962717130 32.065 > 7 53 S 0.16162443997350 0.03761413636196 0.55176962717130 32.065 > 8 54 S 0.66162443997350 0.03761413636196 0.55176962717130 32.065 > 8 55 S 0.16162443997350 0.53761413636196 0.55176962717130 32.065 > 8 56 S 0.66162443997350 0.53761413636196 0.55176962717130 32.065 > 8 57 S 0.16162443997350 0.21238586363804 0.69823037282870 32.065 > 9 58 S 0.66162443997350 0.21238586363804 0.69823037282870 32.065 > 9 59 S 0.16162443997350 0.71238586363804 0.69823037282870 32.065 > 9 60 S 0.66162443997350 0.71238586363804 0.69823037282870 32.065 > 9 61 S 0.08837556002650 0.21238586363804 0.05176962717130 32.065 > 10 62 S 0.58837556002650 0.21238586363804 0.05176962717130 32.065 > 10 63 S 0.08837556002650 0.71238586363804 0.05176962717130 32.065 > 10 64 S 0.58837556002650 0.71238586363804 0.05176962717130 32.065 > 10 65 S 0.46238586363804 0.16162443997350 0.44823037282870 32.065 > 11 66 S 0.96238586363804 0.16162443997350 0.44823037282870 32.065 > 11 67 S 0.46238586363804 0.66162443997350 0.44823037282870 32.065 > 11 68 S 0.96238586363804 0.66162443997350 0.44823037282870 32.065 > 11 69 S 0.28761413636196 0.08837556002650 0.94823037282870 32.065 > 12 70 S 0.78761413636196 0.08837556002650 0.94823037282870 32.065 > 12 71 S 0.28761413636196 0.58837556002650 0.94823037282870 32.065 > 12 72 S 0.78761413636196 0.58837556002650 0.94823037282870 32.065 > 12 73 S 0.08837556002650 0.03761413636196 0.19823037282870 32.065 > 13 74 S 0.58837556002650 0.03761413636196 0.19823037282870 32.065 > 13 75 S 0.08837556002650 0.53761413636196 0.19823037282870 32.065 > 13 76 S 0.58837556002650 0.53761413636196 0.19823037282870 32.065 > 13 77 S 0.46238586363804 0.08837556002650 0.80176962717130 32.065 > 14 78 S 0.96238586363804 0.08837556002650 0.80176962717130 32.065 > 14 79 S 0.46238586363804 0.58837556002650 0.80176962717130 32.065 > 14 80 S 0.96238586363804 0.58837556002650 0.80176962717130 32.065 > 14 81 S 0.03761413636196 0.41162443997350 0.80176962717130 32.065 > 7 82 S 0.53761413636196 0.41162443997350 0.80176962717130 32.065 > 7 83 S 0.03761413636196 0.91162443997350 0.80176962717130 32.065 > 7 84 S 0.53761413636196 0.91162443997350 0.80176962717130 32.065 > 7 85 S 0.41162443997350 0.28761413636196 0.05176962717130 32.065 > 8 86 S 0.91162443997350 0.28761413636196 0.05176962717130 32.065 > 8 87 S 0.41162443997350 0.78761413636196 0.05176962717130 32.065 > 8 88 S 0.91162443997350 0.78761413636196 0.05176962717130 32.065 > 8 89 S 0.41162443997350 0.46238586363804 0.19823037282870 32.065 > 9 90 S 0.91162443997350 0.46238586363804 0.19823037282870 32.065 > 9 91 S 0.41162443997350 0.96238586363804 0.19823037282870 32.065 > 9 92 S 0.91162443997350 0.96238586363804 0.19823037282870 32.065 > 9 93 S 0.33837556002650 0.46238586363804 0.55176962717130 32.065 > 10 94 S 0.83837556002650 0.46238586363804 0.55176962717130 32.065 > 10 95 S 0.33837556002650 0.96238586363804 0.55176962717130 32.065 > 10 96 S 0.83837556002650 0.96238586363804 0.55176962717130 32.065 > 10 97 S 0.21238586363804 0.41162443997350 0.94823037282870 32.065 > 11 98 S 0.71238586363804 0.41162443997350 0.94823037282870 32.065 > 11 99 S 0.21238586363804 0.91162443997350 0.94823037282870 32.065 > 11 100 S 0.71238586363804 0.91162443997350 0.94823037282870 32.065 > 11 101 S 0.03761413636196 0.33837556002650 0.44823037282870 32.065 > 12 102 S 0.53761413636196 0.33837556002650 0.44823037282870 32.065 > 12 103 S 0.03761413636196 0.83837556002650 0.44823037282870 32.065 > 12 104 S 0.53761413636196 0.83837556002650 0.44823037282870 32.065 > 12 105 S 0.33837556002650 0.28761413636196 0.69823037282870 32.065 > 13 106 S 0.83837556002650 0.28761413636196 0.69823037282870 32.065 > 13 107 S 0.33837556002650 0.78761413636196 0.69823037282870 32.065 > 13 108 S 0.83837556002650 0.78761413636196 0.69823037282870 32.065 > 13 109 S 0.21238586363804 0.33837556002650 0.30176962717130 32.065 > 14 110 S 0.71238586363804 0.33837556002650 0.30176962717130 32.065 > 14 111 S 0.21238586363804 0.83837556002650 0.30176962717130 32.065 > 14 112 S 0.71238586363804 0.83837556002650 0.30176962717130 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2403345 0.0000000 0.0000000 0.0000000 8.2403345 0.0000000 0.0000000 0.0000000 8.2519918 -------------------------- Born effective charges -------------------------- 1 Ca 2.4679341 -0.0662882 0.0000000 0.0662882 2.4679341 -0.0000000 0.0000000 0.0000000 2.8406040 2 Ca 2.4679341 0.0662882 0.0000000 -0.0662882 2.4679341 -0.0000000 0.0000000 0.0000000 2.8406040 3 Nd 3.8706653 -0.0000000 0.0000000 -0.0000000 4.2544161 0.2433491 0.0000000 0.2046636 3.8460821 4 Nd 4.2544161 -0.0000000 -0.2433491 -0.0000000 3.8706653 -0.0000000 -0.2046636 0.0000000 3.8460821 5 Nd 3.8706653 -0.0000000 0.0000000 -0.0000000 4.2544161 -0.2433491 0.0000000 -0.2046636 3.8460821 6 Nd 4.2544161 -0.0000000 0.2433491 -0.0000000 3.8706653 -0.0000000 0.2046636 0.0000000 3.8460821 7 S -2.9661564 -0.1109608 0.2596101 -0.1607276 -2.3303514 0.1625897 0.3943981 0.0468984 -2.6331920 8 S -2.3303514 -0.1607276 0.1625897 -0.1109608 -2.9661564 0.2596101 0.0468984 0.3943981 -2.6331920 9 S -2.3303514 0.1607276 -0.1625897 0.1109608 -2.9661564 0.2596101 -0.0468984 0.3943981 -2.6331920 10 S -2.3303514 -0.1607276 -0.1625897 -0.1109608 -2.9661564 -0.2596101 -0.0468984 -0.3943981 -2.6331920 11 S -2.9661564 0.1109608 0.2596101 0.1607276 -2.3303514 -0.1625897 0.3943981 -0.0468984 -2.6331920 12 S -2.9661564 0.1109608 -0.2596101 0.1607276 -2.3303514 0.1625897 -0.3943981 0.0468984 -2.6331920 13 S -2.3303514 0.1607276 0.1625897 0.1109608 -2.9661564 -0.2596101 0.0468984 -0.3943981 -2.6331920 14 S -2.9661564 -0.1109608 -0.2596101 -0.1607276 -2.3303514 -0.1625897 -0.3943981 -0.0468984 -2.6331920 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 1.039 Solver_block: 200 / 240 - Time: 1.041 Solver_block: 240 / 240 - Time: 0.460 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.669 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:27:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.214565309999999 4.214565309999999 4.239078345000000 b 4.214565309999999 -4.214565309999999 4.239078345000000 c 4.214565309999999 4.214565309999999 -4.239078345000000 Atomic positions (fractional): 1 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 2 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 3 Nd 0.37500000000000 0.99704718420479 0.12204718420479 144.242 4 Nd 0.00295281579521 0.12500000000000 0.37795281579521 144.242 5 Nd 0.87500000000000 0.25295281579521 0.87795281579521 144.242 6 Nd 0.74704718420479 0.62500000000000 0.62204718420479 144.242 7 S 0.62501850711829 0.87699789989521 0.89847715267091 32.065 8 S 0.62699789989521 0.87501850711829 0.39847715267091 32.065 9 S 0.12300210010479 0.02147925277570 0.74802060722308 32.065 10 S 0.47654135444738 0.22852074722430 0.60152284732909 32.065 11 S 0.77147925277570 0.37300210010479 0.24802060722308 32.065 12 S 0.12498149288171 0.52345864555262 0.75197939277692 32.065 13 S 0.27345864555262 0.37498149288171 0.25197939277692 32.065 14 S 0.97852074722430 0.72654135444738 0.10152284732909 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.858261239999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.858261239999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.478156690000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 5 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 5 6 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 5 7 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 5 8 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 5 9 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 1 10 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 1 11 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 1 12 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 1 13 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 5 14 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 5 15 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 5 16 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 5 17 Nd 0.18602359210239 0.37500000000000 0.62500000000000 144.242 > 17 18 Nd 0.68602359210239 0.37500000000000 0.62500000000000 144.242 > 17 19 Nd 0.18602359210239 0.87500000000000 0.62500000000000 144.242 > 17 20 Nd 0.68602359210239 0.87500000000000 0.62500000000000 144.242 > 17 21 Nd 0.12500000000000 0.06397640789761 0.87500000000000 144.242 > 21 22 Nd 0.62500000000000 0.06397640789761 0.87500000000000 144.242 > 21 23 Nd 0.12500000000000 0.56397640789761 0.87500000000000 144.242 > 21 24 Nd 0.62500000000000 0.56397640789761 0.87500000000000 144.242 > 21 25 Nd 0.06397640789761 0.37500000000000 0.12500000000000 144.242 > 25 26 Nd 0.56397640789761 0.37500000000000 0.12500000000000 144.242 > 25 27 Nd 0.06397640789761 0.87500000000000 0.12500000000000 144.242 > 25 28 Nd 0.56397640789761 0.87500000000000 0.12500000000000 144.242 > 25 29 Nd 0.12500000000000 0.18602359210239 0.37500000000000 144.242 > 29 30 Nd 0.62500000000000 0.18602359210239 0.37500000000000 144.242 > 29 31 Nd 0.12500000000000 0.68602359210239 0.37500000000000 144.242 > 29 32 Nd 0.62500000000000 0.68602359210239 0.37500000000000 144.242 > 29 33 Nd 0.43602359210239 0.12500000000000 0.12500000000000 144.242 > 17 34 Nd 0.93602359210239 0.12500000000000 0.12500000000000 144.242 > 17 35 Nd 0.43602359210239 0.62500000000000 0.12500000000000 144.242 > 17 36 Nd 0.93602359210239 0.62500000000000 0.12500000000000 144.242 > 17 37 Nd 0.37500000000000 0.31397640789761 0.37500000000000 144.242 > 21 38 Nd 0.87500000000000 0.31397640789761 0.37500000000000 144.242 > 21 39 Nd 0.37500000000000 0.81397640789761 0.37500000000000 144.242 > 21 40 Nd 0.87500000000000 0.81397640789761 0.37500000000000 144.242 > 21 41 Nd 0.31397640789761 0.12500000000000 0.62500000000000 144.242 > 25 42 Nd 0.81397640789761 0.12500000000000 0.62500000000000 144.242 > 25 43 Nd 0.31397640789761 0.62500000000000 0.62500000000000 144.242 > 25 44 Nd 0.81397640789761 0.62500000000000 0.62500000000000 144.242 > 25 45 Nd 0.37500000000000 0.43602359210239 0.87500000000000 144.242 > 29 46 Nd 0.87500000000000 0.43602359210239 0.87500000000000 144.242 > 29 47 Nd 0.37500000000000 0.93602359210239 0.87500000000000 144.242 > 29 48 Nd 0.87500000000000 0.93602359210239 0.87500000000000 144.242 > 29 49 S 0.28761413636196 0.16162443997350 0.30176962717130 32.065 > 49 50 S 0.78761413636196 0.16162443997350 0.30176962717130 32.065 > 49 51 S 0.28761413636196 0.66162443997350 0.30176962717130 32.065 > 49 52 S 0.78761413636196 0.66162443997350 0.30176962717130 32.065 > 49 53 S 0.16162443997350 0.03761413636196 0.55176962717130 32.065 > 53 54 S 0.66162443997350 0.03761413636196 0.55176962717130 32.065 > 53 55 S 0.16162443997350 0.53761413636196 0.55176962717130 32.065 > 53 56 S 0.66162443997350 0.53761413636196 0.55176962717130 32.065 > 53 57 S 0.16162443997350 0.21238586363804 0.69823037282870 32.065 > 57 58 S 0.66162443997350 0.21238586363804 0.69823037282870 32.065 > 57 59 S 0.16162443997350 0.71238586363804 0.69823037282870 32.065 > 57 60 S 0.66162443997350 0.71238586363804 0.69823037282870 32.065 > 57 61 S 0.08837556002650 0.21238586363804 0.05176962717130 32.065 > 61 62 S 0.58837556002650 0.21238586363804 0.05176962717130 32.065 > 61 63 S 0.08837556002650 0.71238586363804 0.05176962717130 32.065 > 61 64 S 0.58837556002650 0.71238586363804 0.05176962717130 32.065 > 61 65 S 0.46238586363804 0.16162443997350 0.44823037282870 32.065 > 65 66 S 0.96238586363804 0.16162443997350 0.44823037282870 32.065 > 65 67 S 0.46238586363804 0.66162443997350 0.44823037282870 32.065 > 65 68 S 0.96238586363804 0.66162443997350 0.44823037282870 32.065 > 65 69 S 0.28761413636196 0.08837556002650 0.94823037282870 32.065 > 69 70 S 0.78761413636196 0.08837556002650 0.94823037282870 32.065 > 69 71 S 0.28761413636196 0.58837556002650 0.94823037282870 32.065 > 69 72 S 0.78761413636196 0.58837556002650 0.94823037282870 32.065 > 69 73 S 0.08837556002650 0.03761413636196 0.19823037282870 32.065 > 73 74 S 0.58837556002650 0.03761413636196 0.19823037282870 32.065 > 73 75 S 0.08837556002650 0.53761413636196 0.19823037282870 32.065 > 73 76 S 0.58837556002650 0.53761413636196 0.19823037282870 32.065 > 73 77 S 0.46238586363804 0.08837556002650 0.80176962717130 32.065 > 77 78 S 0.96238586363804 0.08837556002650 0.80176962717130 32.065 > 77 79 S 0.46238586363804 0.58837556002650 0.80176962717130 32.065 > 77 80 S 0.96238586363804 0.58837556002650 0.80176962717130 32.065 > 77 81 S 0.03761413636196 0.41162443997350 0.80176962717130 32.065 > 49 82 S 0.53761413636196 0.41162443997350 0.80176962717130 32.065 > 49 83 S 0.03761413636196 0.91162443997350 0.80176962717130 32.065 > 49 84 S 0.53761413636196 0.91162443997350 0.80176962717130 32.065 > 49 85 S 0.41162443997350 0.28761413636196 0.05176962717130 32.065 > 53 86 S 0.91162443997350 0.28761413636196 0.05176962717130 32.065 > 53 87 S 0.41162443997350 0.78761413636196 0.05176962717130 32.065 > 53 88 S 0.91162443997350 0.78761413636196 0.05176962717130 32.065 > 53 89 S 0.41162443997350 0.46238586363804 0.19823037282870 32.065 > 57 90 S 0.91162443997350 0.46238586363804 0.19823037282870 32.065 > 57 91 S 0.41162443997350 0.96238586363804 0.19823037282870 32.065 > 57 92 S 0.91162443997350 0.96238586363804 0.19823037282870 32.065 > 57 93 S 0.33837556002650 0.46238586363804 0.55176962717130 32.065 > 61 94 S 0.83837556002650 0.46238586363804 0.55176962717130 32.065 > 61 95 S 0.33837556002650 0.96238586363804 0.55176962717130 32.065 > 61 96 S 0.83837556002650 0.96238586363804 0.55176962717130 32.065 > 61 97 S 0.21238586363804 0.41162443997350 0.94823037282870 32.065 > 65 98 S 0.71238586363804 0.41162443997350 0.94823037282870 32.065 > 65 99 S 0.21238586363804 0.91162443997350 0.94823037282870 32.065 > 65 100 S 0.71238586363804 0.91162443997350 0.94823037282870 32.065 > 65 101 S 0.03761413636196 0.33837556002650 0.44823037282870 32.065 > 69 102 S 0.53761413636196 0.33837556002650 0.44823037282870 32.065 > 69 103 S 0.03761413636196 0.83837556002650 0.44823037282870 32.065 > 69 104 S 0.53761413636196 0.83837556002650 0.44823037282870 32.065 > 69 105 S 0.33837556002650 0.28761413636196 0.69823037282870 32.065 > 73 106 S 0.83837556002650 0.28761413636196 0.69823037282870 32.065 > 73 107 S 0.33837556002650 0.78761413636196 0.69823037282870 32.065 > 73 108 S 0.83837556002650 0.78761413636196 0.69823037282870 32.065 > 73 109 S 0.21238586363804 0.33837556002650 0.30176962717130 32.065 > 77 110 S 0.71238586363804 0.33837556002650 0.30176962717130 32.065 > 77 111 S 0.21238586363804 0.83837556002650 0.30176962717130 32.065 > 77 112 S 0.71238586363804 0.83837556002650 0.30176962717130 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2403345 0.0000000 0.0000000 0.0000000 8.2403345 0.0000000 0.0000000 0.0000000 8.2519918 -------------------------- Born effective charges -------------------------- 1 Ca 2.4679341 -0.0662882 0.0000000 0.0662882 2.4679341 -0.0000000 0.0000000 0.0000000 2.8406040 2 Ca 2.4679341 0.0662882 0.0000000 -0.0662882 2.4679341 -0.0000000 0.0000000 0.0000000 2.8406040 3 Nd 3.8706653 -0.0000000 0.0000000 -0.0000000 4.2544161 0.2433491 0.0000000 0.2046636 3.8460821 4 Nd 4.2544161 -0.0000000 -0.2433491 -0.0000000 3.8706653 -0.0000000 -0.2046636 0.0000000 3.8460821 5 Nd 3.8706653 -0.0000000 0.0000000 -0.0000000 4.2544161 -0.2433491 0.0000000 -0.2046636 3.8460821 6 Nd 4.2544161 -0.0000000 0.2433491 -0.0000000 3.8706653 -0.0000000 0.2046636 0.0000000 3.8460821 7 S -2.9661564 -0.1109608 0.2596101 -0.1607276 -2.3303514 0.1625897 0.3943981 0.0468984 -2.6331920 8 S -2.3303514 -0.1607276 0.1625897 -0.1109608 -2.9661564 0.2596101 0.0468984 0.3943981 -2.6331920 9 S -2.3303514 0.1607276 -0.1625897 0.1109608 -2.9661564 0.2596101 -0.0468984 0.3943981 -2.6331920 10 S -2.3303514 -0.1607276 -0.1625897 -0.1109608 -2.9661564 -0.2596101 -0.0468984 -0.3943981 -2.6331920 11 S -2.9661564 0.1109608 0.2596101 0.1607276 -2.3303514 -0.1625897 0.3943981 -0.0468984 -2.6331920 12 S -2.9661564 0.1109608 -0.2596101 0.1607276 -2.3303514 0.1625897 -0.3943981 0.0468984 -2.6331920 13 S -2.3303514 0.1607276 0.1625897 0.1109608 -2.9661564 -0.2596101 0.0468984 -0.3943981 -2.6331920 14 S -2.9661564 -0.1109608 -0.2596101 -0.1607276 -2.3303514 -0.1625897 -0.3943981 -0.0468984 -2.6331920 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:27:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.214565309999999 4.214565309999999 4.239078345000000 b 4.214565309999999 -4.214565309999999 4.239078345000000 c 4.214565309999999 4.214565309999999 -4.239078345000000 Atomic positions (fractional): 1 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 2 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 3 Nd 0.37500000000000 0.99704718420479 0.12204718420479 144.242 4 Nd 0.00295281579521 0.12500000000000 0.37795281579521 144.242 5 Nd 0.87500000000000 0.25295281579521 0.87795281579521 144.242 6 Nd 0.74704718420479 0.62500000000000 0.62204718420479 144.242 7 S 0.62501850711829 0.87699789989521 0.89847715267091 32.065 8 S 0.62699789989521 0.87501850711829 0.39847715267091 32.065 9 S 0.12300210010479 0.02147925277570 0.74802060722308 32.065 10 S 0.47654135444738 0.22852074722430 0.60152284732909 32.065 11 S 0.77147925277570 0.37300210010479 0.24802060722308 32.065 12 S 0.12498149288171 0.52345864555262 0.75197939277692 32.065 13 S 0.27345864555262 0.37498149288171 0.25197939277692 32.065 14 S 0.97852074722430 0.72654135444738 0.10152284732909 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.858261239999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.858261239999997 0.000000000000000 c 0.000000000000000 0.000000000000000 8.478156690000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 5 Ca 0.00000000000000 0.25000000000000 0.75000000000000 40.078 > 5 6 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 5 7 Ca 0.00000000000000 0.75000000000000 0.75000000000000 40.078 > 5 8 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 5 9 Ca 0.25000000000000 0.25000000000000 0.00000000000000 40.078 > 1 10 Ca 0.75000000000000 0.25000000000000 0.00000000000000 40.078 > 1 11 Ca 0.25000000000000 0.75000000000000 0.00000000000000 40.078 > 1 12 Ca 0.75000000000000 0.75000000000000 0.00000000000000 40.078 > 1 13 Ca 0.25000000000000 0.00000000000000 0.25000000000000 40.078 > 5 14 Ca 0.75000000000000 0.00000000000000 0.25000000000000 40.078 > 5 15 Ca 0.25000000000000 0.50000000000000 0.25000000000000 40.078 > 5 16 Ca 0.75000000000000 0.50000000000000 0.25000000000000 40.078 > 5 17 Nd 0.18602359210239 0.37500000000000 0.62500000000000 144.242 > 17 18 Nd 0.68602359210239 0.37500000000000 0.62500000000000 144.242 > 17 19 Nd 0.18602359210239 0.87500000000000 0.62500000000000 144.242 > 17 20 Nd 0.68602359210239 0.87500000000000 0.62500000000000 144.242 > 17 21 Nd 0.12500000000000 0.06397640789761 0.87500000000000 144.242 > 21 22 Nd 0.62500000000000 0.06397640789761 0.87500000000000 144.242 > 21 23 Nd 0.12500000000000 0.56397640789761 0.87500000000000 144.242 > 21 24 Nd 0.62500000000000 0.56397640789761 0.87500000000000 144.242 > 21 25 Nd 0.06397640789761 0.37500000000000 0.12500000000000 144.242 > 25 26 Nd 0.56397640789761 0.37500000000000 0.12500000000000 144.242 > 25 27 Nd 0.06397640789761 0.87500000000000 0.12500000000000 144.242 > 25 28 Nd 0.56397640789761 0.87500000000000 0.12500000000000 144.242 > 25 29 Nd 0.12500000000000 0.18602359210239 0.37500000000000 144.242 > 29 30 Nd 0.62500000000000 0.18602359210239 0.37500000000000 144.242 > 29 31 Nd 0.12500000000000 0.68602359210239 0.37500000000000 144.242 > 29 32 Nd 0.62500000000000 0.68602359210239 0.37500000000000 144.242 > 29 33 Nd 0.43602359210239 0.12500000000000 0.12500000000000 144.242 > 17 34 Nd 0.93602359210239 0.12500000000000 0.12500000000000 144.242 > 17 35 Nd 0.43602359210239 0.62500000000000 0.12500000000000 144.242 > 17 36 Nd 0.93602359210239 0.62500000000000 0.12500000000000 144.242 > 17 37 Nd 0.37500000000000 0.31397640789761 0.37500000000000 144.242 > 21 38 Nd 0.87500000000000 0.31397640789761 0.37500000000000 144.242 > 21 39 Nd 0.37500000000000 0.81397640789761 0.37500000000000 144.242 > 21 40 Nd 0.87500000000000 0.81397640789761 0.37500000000000 144.242 > 21 41 Nd 0.31397640789761 0.12500000000000 0.62500000000000 144.242 > 25 42 Nd 0.81397640789761 0.12500000000000 0.62500000000000 144.242 > 25 43 Nd 0.31397640789761 0.62500000000000 0.62500000000000 144.242 > 25 44 Nd 0.81397640789761 0.62500000000000 0.62500000000000 144.242 > 25 45 Nd 0.37500000000000 0.43602359210239 0.87500000000000 144.242 > 29 46 Nd 0.87500000000000 0.43602359210239 0.87500000000000 144.242 > 29 47 Nd 0.37500000000000 0.93602359210239 0.87500000000000 144.242 > 29 48 Nd 0.87500000000000 0.93602359210239 0.87500000000000 144.242 > 29 49 S 0.28761413636196 0.16162443997350 0.30176962717130 32.065 > 49 50 S 0.78761413636196 0.16162443997350 0.30176962717130 32.065 > 49 51 S 0.28761413636196 0.66162443997350 0.30176962717130 32.065 > 49 52 S 0.78761413636196 0.66162443997350 0.30176962717130 32.065 > 49 53 S 0.16162443997350 0.03761413636196 0.55176962717130 32.065 > 53 54 S 0.66162443997350 0.03761413636196 0.55176962717130 32.065 > 53 55 S 0.16162443997350 0.53761413636196 0.55176962717130 32.065 > 53 56 S 0.66162443997350 0.53761413636196 0.55176962717130 32.065 > 53 57 S 0.16162443997350 0.21238586363804 0.69823037282870 32.065 > 57 58 S 0.66162443997350 0.21238586363804 0.69823037282870 32.065 > 57 59 S 0.16162443997350 0.71238586363804 0.69823037282870 32.065 > 57 60 S 0.66162443997350 0.71238586363804 0.69823037282870 32.065 > 57 61 S 0.08837556002650 0.21238586363804 0.05176962717130 32.065 > 61 62 S 0.58837556002650 0.21238586363804 0.05176962717130 32.065 > 61 63 S 0.08837556002650 0.71238586363804 0.05176962717130 32.065 > 61 64 S 0.58837556002650 0.71238586363804 0.05176962717130 32.065 > 61 65 S 0.46238586363804 0.16162443997350 0.44823037282870 32.065 > 65 66 S 0.96238586363804 0.16162443997350 0.44823037282870 32.065 > 65 67 S 0.46238586363804 0.66162443997350 0.44823037282870 32.065 > 65 68 S 0.96238586363804 0.66162443997350 0.44823037282870 32.065 > 65 69 S 0.28761413636196 0.08837556002650 0.94823037282870 32.065 > 69 70 S 0.78761413636196 0.08837556002650 0.94823037282870 32.065 > 69 71 S 0.28761413636196 0.58837556002650 0.94823037282870 32.065 > 69 72 S 0.78761413636196 0.58837556002650 0.94823037282870 32.065 > 69 73 S 0.08837556002650 0.03761413636196 0.19823037282870 32.065 > 73 74 S 0.58837556002650 0.03761413636196 0.19823037282870 32.065 > 73 75 S 0.08837556002650 0.53761413636196 0.19823037282870 32.065 > 73 76 S 0.58837556002650 0.53761413636196 0.19823037282870 32.065 > 73 77 S 0.46238586363804 0.08837556002650 0.80176962717130 32.065 > 77 78 S 0.96238586363804 0.08837556002650 0.80176962717130 32.065 > 77 79 S 0.46238586363804 0.58837556002650 0.80176962717130 32.065 > 77 80 S 0.96238586363804 0.58837556002650 0.80176962717130 32.065 > 77 81 S 0.03761413636196 0.41162443997350 0.80176962717130 32.065 > 49 82 S 0.53761413636196 0.41162443997350 0.80176962717130 32.065 > 49 83 S 0.03761413636196 0.91162443997350 0.80176962717130 32.065 > 49 84 S 0.53761413636196 0.91162443997350 0.80176962717130 32.065 > 49 85 S 0.41162443997350 0.28761413636196 0.05176962717130 32.065 > 53 86 S 0.91162443997350 0.28761413636196 0.05176962717130 32.065 > 53 87 S 0.41162443997350 0.78761413636196 0.05176962717130 32.065 > 53 88 S 0.91162443997350 0.78761413636196 0.05176962717130 32.065 > 53 89 S 0.41162443997350 0.46238586363804 0.19823037282870 32.065 > 57 90 S 0.91162443997350 0.46238586363804 0.19823037282870 32.065 > 57 91 S 0.41162443997350 0.96238586363804 0.19823037282870 32.065 > 57 92 S 0.91162443997350 0.96238586363804 0.19823037282870 32.065 > 57 93 S 0.33837556002650 0.46238586363804 0.55176962717130 32.065 > 61 94 S 0.83837556002650 0.46238586363804 0.55176962717130 32.065 > 61 95 S 0.33837556002650 0.96238586363804 0.55176962717130 32.065 > 61 96 S 0.83837556002650 0.96238586363804 0.55176962717130 32.065 > 61 97 S 0.21238586363804 0.41162443997350 0.94823037282870 32.065 > 65 98 S 0.71238586363804 0.41162443997350 0.94823037282870 32.065 > 65 99 S 0.21238586363804 0.91162443997350 0.94823037282870 32.065 > 65 100 S 0.71238586363804 0.91162443997350 0.94823037282870 32.065 > 65 101 S 0.03761413636196 0.33837556002650 0.44823037282870 32.065 > 69 102 S 0.53761413636196 0.33837556002650 0.44823037282870 32.065 > 69 103 S 0.03761413636196 0.83837556002650 0.44823037282870 32.065 > 69 104 S 0.53761413636196 0.83837556002650 0.44823037282870 32.065 > 69 105 S 0.33837556002650 0.28761413636196 0.69823037282870 32.065 > 73 106 S 0.83837556002650 0.28761413636196 0.69823037282870 32.065 > 73 107 S 0.33837556002650 0.78761413636196 0.69823037282870 32.065 > 73 108 S 0.83837556002650 0.78761413636196 0.69823037282870 32.065 > 73 109 S 0.21238586363804 0.33837556002650 0.30176962717130 32.065 > 77 110 S 0.71238586363804 0.33837556002650 0.30176962717130 32.065 > 77 111 S 0.21238586363804 0.83837556002650 0.30176962717130 32.065 > 77 112 S 0.71238586363804 0.83837556002650 0.30176962717130 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.2403345 0.0000000 0.0000000 0.0000000 8.2403345 0.0000000 0.0000000 0.0000000 8.2519918 -------------------------- Born effective charges -------------------------- 1 Ca 2.4679341 -0.0662882 0.0000000 0.0662882 2.4679341 -0.0000000 0.0000000 0.0000000 2.8406040 2 Ca 2.4679341 0.0662882 0.0000000 -0.0662882 2.4679341 -0.0000000 0.0000000 0.0000000 2.8406040 3 Nd 3.8706653 -0.0000000 0.0000000 -0.0000000 4.2544161 0.2433491 0.0000000 0.2046636 3.8460821 4 Nd 4.2544161 -0.0000000 -0.2433491 -0.0000000 3.8706653 -0.0000000 -0.2046636 0.0000000 3.8460821 5 Nd 3.8706653 -0.0000000 0.0000000 -0.0000000 4.2544161 -0.2433491 0.0000000 -0.2046636 3.8460821 6 Nd 4.2544161 -0.0000000 0.2433491 -0.0000000 3.8706653 -0.0000000 0.2046636 0.0000000 3.8460821 7 S -2.9661564 -0.1109608 0.2596101 -0.1607276 -2.3303514 0.1625897 0.3943981 0.0468984 -2.6331920 8 S -2.3303514 -0.1607276 0.1625897 -0.1109608 -2.9661564 0.2596101 0.0468984 0.3943981 -2.6331920 9 S -2.3303514 0.1607276 -0.1625897 0.1109608 -2.9661564 0.2596101 -0.0468984 0.3943981 -2.6331920 10 S -2.3303514 -0.1607276 -0.1625897 -0.1109608 -2.9661564 -0.2596101 -0.0468984 -0.3943981 -2.6331920 11 S -2.9661564 0.1109608 0.2596101 0.1607276 -2.3303514 -0.1625897 0.3943981 -0.0468984 -2.6331920 12 S -2.9661564 0.1109608 -0.2596101 0.1607276 -2.3303514 0.1625897 -0.3943981 0.0468984 -2.6331920 13 S -2.3303514 0.1607276 0.1625897 0.1109608 -2.9661564 -0.2596101 0.0468984 -0.3943981 -2.6331920 14 S -2.9661564 -0.1109608 -0.2596101 -0.1607276 -2.3303514 -0.1625897 -0.3943981 -0.0468984 -2.6331920 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 321, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/59) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 2.931 ( -0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.687 ( -0.000 -0.000 0.000) 0.000 3.687 ( -0.000 -0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 -0.000 0.000) 0.000 4.371 ( 0.000 -0.000 0.000) 0.000 4.371 ( -0.000 -0.000 0.000) 0.000 4.842 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 5.489 ( 0.000 0.000 0.000) 0.000 5.539 ( -0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 -0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.140 ( -0.000 -0.000 0.000) 0.000 6.140 ( 0.000 0.000 0.000) 0.000 6.557 ( -0.000 0.000 0.000) 0.000 6.557 ( 0.000 0.000 0.000) 0.000 6.821 ( -0.000 0.000 0.000) 0.000 6.901 ( 0.000 -0.000 0.000) 0.000 6.901 ( 0.000 0.000 0.000) 0.000 7.013 ( -0.000 -0.000 0.000) 0.000 7.226 ( 0.000 0.000 0.000) 0.000 7.226 ( -0.000 0.000 0.000) 0.000 7.234 ( -0.000 -0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 7.937 ( 0.000 0.000 0.000) 0.000 8.141 ( 0.000 -0.000 0.000) 0.000 8.465 ( 0.000 0.000 0.000) 0.000 8.786 ( 0.000 -0.000 0.000) 0.000 8.786 ( 0.000 0.000 0.000) 0.000 8.976 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/59) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 0.000 19.176 19.142) 27.095 0.599 ( 0.000 20.040 19.404) 27.895 1.087 ( 0.000 39.243 32.378) 50.876 2.609 ( -0.000 -1.180 -2.937) 3.165 2.847 ( -0.000 -1.385 -8.716) 8.825 2.876 ( 0.000 -4.677 2.397) 5.255 2.943 ( 0.000 0.400 0.556) 0.685 2.966 ( 0.000 1.276 3.325) 3.561 3.085 ( 0.000 -1.686 4.232) 4.556 3.638 ( -0.000 -5.722 -0.365) 5.734 3.694 ( -0.000 0.689 -0.512) 0.859 3.883 ( -0.000 0.513 -4.843) 4.871 4.285 ( 0.000 -5.720 1.636) 5.950 4.380 ( -0.000 0.383 -2.406) 2.436 4.497 ( 0.000 8.103 0.002) 8.103 4.887 ( 0.000 -3.862 2.047) 4.371 4.959 ( 0.000 6.702 -1.601) 6.891 5.053 ( 0.000 2.235 0.987) 2.443 5.544 ( 0.000 -5.957 4.449) 7.435 5.587 ( 0.000 1.059 2.980) 3.163 5.698 ( -0.000 -0.373 -1.738) 1.777 5.880 ( -0.000 0.347 -7.307) 7.315 5.891 ( -0.000 0.969 -8.992) 9.044 6.117 ( 0.000 -5.750 3.737) 6.858 6.187 ( 0.000 2.421 0.643) 2.505 6.322 ( 0.000 -12.765 7.293) 14.702 6.542 ( -0.000 -1.848 -0.005) 1.848 6.765 ( -0.000 -6.686 -0.786) 6.732 6.802 ( -0.000 -6.891 -0.051) 6.891 6.968 ( -0.000 1.919 -1.331) 2.335 6.991 ( 0.000 6.873 -0.860) 6.926 7.248 ( 0.000 1.502 3.264) 3.593 7.319 ( 0.000 5.400 5.348) 7.600 7.376 ( 0.000 8.723 5.586) 10.358 7.822 ( -0.000 0.961 -1.528) 1.805 7.952 ( 0.000 -1.337 3.275) 3.537 8.110 ( -0.000 -1.307 -2.774) 3.066 8.454 ( -0.000 -0.427 -1.038) 1.122 8.704 ( 0.000 -5.115 1.934) 5.468 8.758 ( -0.000 -2.785 -0.899) 2.926 8.971 ( -0.000 0.356 -1.523) 1.564 9.105 ( -0.000 9.287 -11.101) 14.473 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 0.000 17.835 17.628) 25.076 1.160 ( 0.000 18.430 17.571) 25.463 2.080 ( 0.000 33.791 26.407) 42.885 2.575 ( 0.000 -0.196 0.541) 0.576 2.679 ( -0.000 -2.046 -10.259) 10.461 2.796 ( -0.000 -8.347 -0.441) 8.358 2.965 ( 0.000 0.209 1.898) 1.910 3.008 ( 0.000 -3.111 1.590) 3.494 3.072 ( -0.000 -2.363 0.214) 2.372 3.576 ( 0.000 -4.029 3.611) 5.411 3.678 ( -0.000 -1.550 -1.243) 1.987 3.866 ( 0.000 0.377 0.349) 0.513 4.237 ( 0.000 -0.307 0.220) 0.378 4.298 ( -0.000 -2.397 -4.661) 5.241 4.632 ( 0.000 3.017 4.254) 5.215 4.860 ( -0.000 -2.000 -0.557) 2.077 5.023 ( -0.000 6.434 -3.887) 7.517 5.088 ( -0.000 5.236 -4.010) 6.595 5.479 ( -0.000 -8.263 0.428) 8.274 5.586 ( -0.000 -1.237 -1.403) 1.870 5.665 ( -0.000 -0.486 -4.317) 4.345 5.773 ( -0.000 0.796 -6.242) 6.293 5.874 ( 0.000 3.722 1.583) 4.045 6.048 ( -0.000 -7.005 -0.767) 7.047 6.177 ( -0.000 -2.927 -0.556) 2.979 6.286 ( 0.000 0.733 2.189) 2.308 6.513 ( -0.000 -1.983 0.399) 2.023 6.623 ( -0.000 -7.809 -1.044) 7.878 6.732 ( -0.000 -4.071 -0.452) 4.096 6.933 ( -0.000 -1.271 -2.064) 2.424 7.147 ( 0.000 10.134 1.934) 10.317 7.347 ( 0.000 3.370 4.779) 5.848 7.490 ( 0.000 6.071 4.182) 7.372 7.614 ( 0.000 10.599 7.072) 12.741 7.810 ( -0.000 1.386 -2.180) 2.583 7.985 ( 0.000 -2.279 4.371) 4.929 8.032 ( -0.000 -1.852 -3.704) 4.141 8.420 ( -0.000 -0.320 -2.842) 2.860 8.651 ( 0.000 -5.796 1.984) 6.126 8.689 ( -0.000 -4.855 -0.130) 4.857 8.926 ( -0.000 -0.608 -4.315) 4.358 9.069 ( -0.000 2.112 -5.192) 5.605 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 0.000 14.513 14.713) 20.666 1.650 ( 0.000 15.606 14.028) 20.984 2.445 ( -0.000 -4.270 -7.673) 8.781 2.512 ( -0.000 -3.689 -8.533) 9.296 2.641 ( -0.000 -3.107 -0.594) 3.163 2.873 ( 0.000 7.140 9.140) 11.598 2.923 ( 0.000 1.400 2.575) 2.931 3.060 ( 0.000 3.718 8.341) 9.132 3.072 ( 0.000 1.442 3.456) 3.745 3.592 ( 0.000 -2.316 1.803) 2.935 3.618 ( -0.000 -2.451 -1.381) 2.814 3.864 ( 0.000 -2.171 1.152) 2.457 4.222 ( 0.000 -0.600 0.285) 0.664 4.321 ( 0.000 7.948 1.615) 8.110 4.644 ( -0.000 -4.416 -3.602) 5.699 4.791 ( -0.000 -0.824 -4.408) 4.485 5.055 ( 0.000 2.492 -0.201) 2.500 5.090 ( -0.000 3.937 -4.666) 6.105 5.364 ( -0.000 -5.443 0.235) 5.448 5.527 ( -0.000 -4.927 -5.116) 7.103 5.577 ( -0.000 0.281 -1.394) 1.422 5.732 ( -0.000 1.411 -1.941) 2.400 5.861 ( -0.000 -6.949 -1.588) 7.128 6.003 ( 0.000 2.794 0.225) 2.803 6.180 ( 0.000 0.635 2.662) 2.737 6.357 ( 0.000 4.256 1.397) 4.479 6.498 ( 0.000 -1.512 0.383) 1.560 6.525 ( -0.000 -4.177 0.281) 4.187 6.666 ( -0.000 -3.264 -0.143) 3.267 6.867 ( -0.000 -2.106 -3.361) 3.966 7.328 ( 0.000 8.549 3.374) 9.191 7.471 ( 0.000 2.944 4.762) 5.598 7.576 ( -0.000 0.996 -0.843) 1.305 7.773 ( 0.000 0.335 1.442) 1.481 7.875 ( 0.000 7.030 -1.509) 7.190 7.980 ( 0.000 -1.507 2.801) 3.181 8.030 ( 0.000 4.904 2.217) 5.382 8.362 ( -0.000 -2.317 -2.533) 3.432 8.590 ( -0.000 -5.607 1.276) 5.751 8.617 ( -0.000 -5.224 0.249) 5.230 8.852 ( -0.000 0.580 -4.156) 4.196 9.017 ( -0.000 -0.907 -2.858) 2.998 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 -0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.341 ( -0.000 -0.000 -0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.595 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.450 ( -0.000 -0.000 -0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 -0.000 0.000) 0.000 5.101 ( 0.000 0.000 -0.000) 0.000 5.352 ( -0.000 -0.000 -0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 5.751 ( 0.000 0.000 0.000) 0.000 5.768 ( 0.000 -0.000 0.000) 0.000 6.025 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 6.415 ( 0.000 0.000 0.000) 0.000 6.485 ( 0.000 0.000 0.000) 0.000 6.492 ( -0.000 -0.000 0.000) 0.000 6.651 ( 0.000 0.000 0.000) 0.000 6.808 ( 0.000 0.000 0.000) 0.000 7.474 ( -0.000 -0.000 -0.000) 0.000 7.501 ( 0.000 0.000 0.000) 0.000 7.551 ( 0.000 0.000 0.000) 0.000 7.792 ( 0.000 0.000 0.000) 0.000 7.879 ( 0.000 0.000 0.000) 0.000 7.981 ( 0.000 0.000 0.000) 0.000 8.201 ( 0.000 0.000 0.000) 0.000 8.273 ( -0.000 -0.000 0.000) 0.000 8.536 ( 0.000 0.000 0.000) 0.000 8.577 ( 0.000 0.000 0.000) 0.000 8.833 ( 0.000 0.000 0.000) 0.000 8.981 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/59) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 10.211 10.211 20.517) 25.090 1.049 ( 14.561 14.561 19.096) 28.083 1.786 ( 19.627 19.627 34.547) 44.316 2.577 ( 0.147 0.147 -0.167) 0.267 2.692 ( -1.517 -1.517 -9.961) 10.189 2.901 ( -2.543 -2.543 1.523) 3.906 2.913 ( -1.979 -1.979 -0.141) 2.803 3.055 ( -0.073 -0.073 5.849) 5.850 3.081 ( -2.169 -2.169 -2.852) 4.188 3.608 ( -3.545 -3.545 1.106) 5.134 3.690 ( 1.017 1.017 -0.824) 1.658 3.857 ( 1.325 1.325 0.312) 1.900 4.246 ( -3.310 -3.310 -0.399) 4.698 4.322 ( -0.288 -0.288 -6.408) 6.421 4.608 ( 2.973 2.973 6.916) 8.094 4.863 ( -1.857 -1.857 -0.948) 2.792 4.981 ( 5.199 5.199 -2.915) 7.909 5.037 ( 2.598 2.598 -4.295) 5.652 5.558 ( -3.891 -3.891 2.434) 6.017 5.603 ( -2.839 -2.839 -1.133) 4.172 5.642 ( -1.256 -1.256 -4.120) 4.486 5.789 ( 1.831 1.831 -7.042) 7.503 5.829 ( 4.172 4.172 -0.034) 5.901 6.157 ( -1.880 -1.880 1.016) 2.847 6.159 ( -3.964 -3.964 1.472) 5.796 6.325 ( -6.030 -6.030 2.582) 8.910 6.459 ( -6.377 -6.377 -1.007) 9.075 6.738 ( -3.041 -3.041 -2.264) 4.861 6.761 ( -2.271 -2.271 0.098) 3.213 6.939 ( 0.685 0.685 -3.254) 3.395 7.060 ( 7.319 7.319 1.949) 10.532 7.357 ( 2.859 2.859 4.549) 6.086 7.423 ( 2.739 2.739 7.735) 8.651 7.517 ( 5.241 5.241 6.428) 9.811 7.803 ( 1.270 1.270 -2.247) 2.876 8.007 ( -0.832 -0.832 4.665) 4.811 8.034 ( 1.284 1.284 -7.233) 7.458 8.415 ( 0.737 0.737 -4.123) 4.253 8.707 ( -3.392 -3.392 -0.968) 4.893 8.720 ( -2.221 -2.221 0.866) 3.258 8.948 ( 0.083 0.083 -2.365) 2.368 9.029 ( 1.776 1.776 -4.208) 4.901 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 5.064 12.557 17.743) 22.319 1.531 ( 11.288 13.805 17.053) 24.674 2.411 ( 4.749 11.376 4.473) 13.114 2.520 ( -1.445 -2.072 -8.656) 9.017 2.716 ( 3.173 2.852 14.066) 14.699 2.794 ( 2.108 -3.860 2.171) 4.905 2.920 ( -4.326 0.374 -0.783) 4.413 2.994 ( -1.427 -0.535 -0.949) 1.796 3.111 ( -0.929 -2.881 4.609) 5.514 3.582 ( -2.300 -1.362 -0.540) 2.728 3.678 ( 2.572 -0.017 -2.206) 3.388 3.898 ( 0.193 -1.572 3.398) 3.749 4.221 ( -0.412 0.171 -1.361) 1.432 4.240 ( 0.376 3.111 -1.930) 3.680 4.702 ( 2.107 -0.651 1.276) 2.548 4.795 ( -1.757 -1.598 -5.104) 5.629 5.011 ( 2.470 4.063 -1.466) 4.976 5.028 ( 1.276 4.745 -3.899) 6.273 5.466 ( -0.984 -7.450 -0.373) 7.524 5.557 ( -2.544 -2.775 -0.671) 3.824 5.581 ( -2.215 -0.584 -1.740) 2.876 5.722 ( 0.514 -0.197 -2.927) 2.978 5.941 ( 1.571 2.671 3.686) 4.815 6.020 ( -2.052 -11.206 -0.138) 11.393 6.162 ( -3.558 -0.459 0.518) 3.624 6.304 ( -1.331 -1.701 0.815) 2.308 6.391 ( -8.559 0.094 0.545) 8.577 6.667 ( 2.991 -2.986 -0.695) 4.283 6.720 ( -0.185 -2.875 -0.358) 2.903 6.888 ( 0.009 -0.737 -3.974) 4.042 7.226 ( 4.833 8.906 3.543) 10.734 7.460 ( 3.722 2.539 4.369) 6.276 7.554 ( 3.442 3.800 0.890) 5.204 7.709 ( -0.225 9.272 3.667) 9.973 7.799 ( 3.049 1.924 -0.947) 3.728 7.967 ( 0.759 2.076 -3.601) 4.225 8.053 ( 0.931 -1.825 3.817) 4.332 8.360 ( -0.001 0.932 -4.631) 4.724 8.635 ( -2.868 -4.419 -0.314) 5.278 8.689 ( -2.251 -3.692 0.714) 4.383 8.880 ( 2.147 -2.643 -3.620) 4.970 9.001 ( -2.151 0.799 -2.642) 3.499 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 2.971 9.773 11.784) 15.595 1.925 ( 8.165 8.035 11.018) 15.894 2.335 ( 0.121 -4.210 -4.345) 6.051 2.433 ( 4.481 -5.264 -6.991) 9.832 2.618 ( -2.206 -1.054 -0.681) 2.538 2.826 ( -3.277 -0.769 -3.770) 5.055 2.963 ( -3.526 1.129 -0.141) 3.705 3.086 ( -2.340 -3.631 2.320) 4.904 3.302 ( 4.618 8.229 12.977) 16.045 3.535 ( -1.024 0.196 -4.314) 4.438 3.623 ( 2.845 0.116 -4.268) 5.131 3.888 ( 0.861 -3.364 1.015) 3.618 4.253 ( 1.372 3.076 2.563) 4.232 4.353 ( 1.448 8.198 1.829) 8.524 4.583 ( 1.796 -5.795 -4.891) 7.793 4.742 ( -0.965 0.120 -1.463) 1.757 5.020 ( -0.412 2.332 -3.208) 3.987 5.089 ( 0.372 1.609 3.638) 3.995 5.392 ( 0.508 -4.058 2.859) 4.990 5.454 ( -1.420 -6.074 -2.517) 6.726 5.576 ( -1.804 -1.313 1.782) 2.855 5.717 ( -1.638 1.028 1.437) 2.410 5.834 ( -1.527 -8.323 -0.497) 8.477 6.029 ( 0.620 0.186 2.104) 2.201 6.180 ( -3.681 0.816 0.873) 3.870 6.267 ( -11.490 -1.663 -0.782) 11.636 6.469 ( 2.252 4.294 2.297) 5.366 6.612 ( 4.234 -3.612 -1.140) 5.681 6.695 ( 2.953 -0.524 0.892) 3.129 6.805 ( -1.497 -1.621 -3.537) 4.169 7.409 ( 3.670 7.915 3.745) 9.494 7.529 ( 3.076 1.653 -2.266) 4.162 7.568 ( 2.415 1.386 -1.701) 3.262 7.770 ( -1.321 1.618 -1.848) 2.789 7.880 ( 4.616 4.659 0.436) 6.573 8.009 ( -0.552 -1.164 1.746) 2.170 8.085 ( 3.479 7.167 0.702) 7.997 8.320 ( -0.649 0.095 -2.404) 2.491 8.569 ( -3.117 -4.474 -0.344) 5.464 8.609 ( -1.166 -6.016 -0.882) 6.192 8.822 ( 1.074 0.516 -0.728) 1.396 8.974 ( -2.126 -0.401 -0.783) 2.301 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 4.589 -12.393 -8.177) 15.541 1.928 ( 7.059 -10.537 -7.123) 14.546 2.359 ( 0.099 3.898 6.277) 7.390 2.438 ( 4.869 8.724 8.404) 13.055 2.619 ( -2.936 -0.708 0.196) 3.027 2.821 ( -2.794 4.477 0.037) 5.278 2.945 ( -4.212 0.039 -3.674) 5.589 3.046 ( -1.238 -1.789 -1.683) 2.751 3.277 ( 3.320 -12.373 -9.774) 16.114 3.519 ( -0.818 3.799 -3.088) 4.964 3.619 ( 3.105 3.179 -1.250) 4.616 3.852 ( 0.645 -0.678 -0.925) 1.316 4.223 ( 1.468 -0.633 -4.367) 4.650 4.448 ( 1.201 -5.699 -1.164) 5.939 4.584 ( 2.857 5.521 7.667) 9.870 4.766 ( -1.537 1.442 2.896) 3.582 5.024 ( -0.857 4.327 -1.374) 4.620 5.139 ( -0.424 -3.088 4.603) 5.559 5.350 ( 0.078 -2.922 0.418) 2.953 5.466 ( -0.577 1.830 7.010) 7.268 5.584 ( -1.569 -1.398 2.488) 3.257 5.750 ( -2.290 -3.234 1.374) 4.194 5.790 ( -0.897 1.987 4.050) 4.599 6.044 ( 0.472 -1.646 1.814) 2.494 6.172 ( -2.970 -1.195 -1.704) 3.627 6.259 ( -11.972 0.627 0.588) 12.003 6.502 ( 3.021 -4.181 -2.118) 5.577 6.565 ( 4.422 3.123 -0.329) 5.423 6.667 ( 3.333 0.036 -2.601) 4.228 6.823 ( -1.198 2.646 3.257) 4.364 7.443 ( 2.628 -3.469 -4.709) 6.412 7.529 ( 2.650 -0.658 -2.639) 3.797 7.567 ( 3.103 4.018 1.537) 5.304 7.783 ( 0.343 1.458 -0.567) 1.601 7.908 ( 2.315 0.339 -0.904) 2.509 7.972 ( 0.691 -1.153 -1.568) 2.065 8.186 ( 2.000 -6.951 -3.614) 8.086 8.261 ( -0.208 7.534 -1.624) 7.710 8.517 ( -1.463 2.711 -1.957) 3.650 8.568 ( -2.282 -0.985 1.404) 2.855 8.853 ( 0.181 0.779 2.923) 3.031 8.990 ( -1.603 0.730 2.993) 3.473 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 6.189 -19.116 -11.318) 23.061 1.551 ( 12.607 -17.567 -12.100) 24.777 2.520 ( -0.164 -2.096 2.478) 3.250 2.603 ( -0.162 -1.984 -2.839) 3.467 2.658 ( 0.982 -9.996 -3.321) 10.579 2.704 ( 4.621 0.270 -0.429) 4.648 2.922 ( -2.108 1.249 -1.675) 2.968 2.970 ( -2.107 2.258 0.262) 3.099 3.028 ( -0.871 0.406 -2.945) 3.098 3.500 ( -2.426 3.170 -5.929) 7.147 3.654 ( 2.714 4.202 -0.751) 5.058 3.851 ( -0.397 1.627 -0.556) 1.765 4.221 ( -0.573 1.540 0.517) 1.722 4.323 ( 1.926 -5.316 0.481) 5.674 4.682 ( 2.165 -0.729 -0.480) 2.335 4.812 ( -2.711 0.831 -0.197) 2.842 5.099 ( 0.768 1.776 3.323) 3.846 5.154 ( 0.401 -3.525 3.876) 5.255 5.370 ( -0.953 2.960 1.383) 3.403 5.565 ( -1.874 -0.548 4.298) 4.721 5.656 ( -0.320 -0.349 6.619) 6.636 5.771 ( -1.687 1.190 5.070) 5.474 5.883 ( 0.259 3.457 1.057) 3.624 6.026 ( 0.806 -4.441 2.421) 5.122 6.141 ( -1.995 0.845 -0.774) 2.300 6.282 ( -7.977 0.915 0.383) 8.038 6.399 ( -0.858 -3.289 -1.786) 3.840 6.610 ( 4.310 4.072 -0.979) 6.010 6.678 ( 0.795 3.272 -0.162) 3.371 6.901 ( -0.017 2.674 1.276) 2.963 7.306 ( 2.825 -7.217 -2.567) 8.164 7.446 ( 4.511 -3.645 -2.445) 6.294 7.581 ( 2.491 -3.035 -2.485) 4.647 7.762 ( 3.192 -3.556 -4.095) 6.293 7.856 ( -1.518 -5.683 -0.752) 5.930 7.950 ( -1.048 2.999 -0.924) 3.309 8.010 ( 2.020 -2.838 -2.995) 4.594 8.360 ( -0.033 8.353 -3.886) 9.212 8.560 ( -2.226 4.341 -0.002) 4.879 8.605 ( -1.796 3.744 0.452) 4.177 8.923 ( 0.715 0.937 4.140) 4.305 9.070 ( -1.333 0.336 6.069) 6.223 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 10.664 -21.596 -9.548) 25.908 1.099 ( 19.473 -19.923 -10.192) 29.665 1.841 ( 14.690 -39.937 -17.600) 46.049 2.580 ( -0.906 1.769 0.667) 2.096 2.779 ( -2.330 5.096 4.210) 7.008 2.823 ( 0.251 2.948 3.145) 4.317 2.901 ( -3.420 0.513 -0.514) 3.496 2.988 ( 1.043 1.249 -2.342) 2.852 3.047 ( -1.260 2.201 -2.193) 3.353 3.506 ( -4.112 6.670 -1.735) 8.025 3.696 ( 1.234 1.366 0.014) 1.841 3.881 ( -0.474 1.483 1.840) 2.410 4.195 ( -2.321 -0.236 -1.769) 2.927 4.396 ( 3.047 4.561 5.664) 7.885 4.603 ( 1.109 -5.984 -1.172) 6.197 4.788 ( -3.862 2.451 -6.028) 7.567 5.110 ( 4.029 -5.644 2.177) 7.268 5.137 ( 1.427 -5.100 1.636) 5.543 5.438 ( -2.323 5.556 -2.007) 6.347 5.619 ( 0.657 -1.508 3.187) 3.586 5.693 ( -1.346 -1.425 2.108) 2.878 5.891 ( 2.009 1.459 3.480) 4.274 5.914 ( 1.674 0.931 5.358) 5.690 6.040 ( -1.596 1.190 0.710) 2.114 6.141 ( -5.652 -0.257 -1.964) 5.989 6.291 ( 4.229 -1.097 1.364) 4.577 6.391 ( -10.224 3.950 -0.294) 10.965 6.679 ( 1.917 6.232 0.157) 6.522 6.722 ( -1.188 2.915 -0.416) 3.175 6.941 ( -0.413 2.227 -0.463) 2.312 7.166 ( 4.335 -8.498 -0.263) 9.543 7.360 ( 7.040 -4.410 -1.321) 8.411 7.443 ( 1.529 -8.657 -2.205) 9.063 7.543 ( 3.244 -9.626 -5.561) 11.581 7.844 ( 0.397 -0.567 1.164) 1.354 7.932 ( 0.885 0.650 -3.101) 3.290 8.032 ( -3.178 4.999 -0.635) 5.958 8.400 ( -0.752 5.648 -3.997) 6.960 8.635 ( -1.746 4.969 0.541) 5.295 8.676 ( -2.384 3.919 0.591) 4.625 8.979 ( 0.665 0.178 1.914) 2.034 9.169 ( -0.748 -0.839 7.682) 7.764 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 19.246 -19.246 0.000) 27.218 0.702 ( 23.064 -23.064 0.000) 32.618 1.077 ( 35.184 -35.184 0.000) 49.758 2.622 ( -1.964 1.964 -0.000) 2.777 2.840 ( -0.926 0.926 -0.000) 1.310 2.884 ( -2.868 2.868 -0.000) 4.056 2.953 ( -1.623 1.623 -0.000) 2.296 2.972 ( 0.944 -0.944 0.000) 1.335 3.012 ( -0.237 0.237 -0.000) 0.335 3.602 ( -5.539 5.539 -0.000) 7.833 3.699 ( 0.402 -0.402 0.000) 0.568 3.930 ( -0.954 0.954 -0.000) 1.350 4.198 ( -3.522 3.522 -0.000) 4.981 4.475 ( 4.770 -4.770 0.000) 6.745 4.604 ( -2.993 2.993 -0.000) 4.233 4.719 ( -3.350 3.350 -0.000) 4.737 5.035 ( 6.672 -6.672 0.000) 9.436 5.052 ( 4.940 -4.940 0.000) 6.986 5.468 ( -1.844 1.844 -0.000) 2.607 5.587 ( 3.092 -3.092 0.000) 4.373 5.707 ( -0.462 0.462 -0.000) 0.653 5.981 ( 1.722 -1.722 0.000) 2.435 6.004 ( -1.927 1.927 -0.000) 2.725 6.025 ( -2.564 2.564 -0.000) 3.626 6.103 ( -2.354 2.354 -0.000) 3.329 6.266 ( 3.068 -3.068 0.000) 4.339 6.470 ( -5.922 5.922 -0.000) 8.375 6.751 ( -2.233 2.233 -0.000) 3.157 6.785 ( -5.017 5.017 -0.000) 7.095 6.966 ( -2.129 2.129 -0.000) 3.011 7.045 ( 7.260 -7.260 0.000) 10.267 7.277 ( 4.306 -4.306 0.000) 6.089 7.323 ( 6.303 -6.303 0.000) 8.914 7.371 ( 5.805 -5.805 0.000) 8.210 7.842 ( 0.891 -0.891 0.000) 1.260 7.919 ( -0.902 0.902 -0.000) 1.276 8.088 ( -3.425 3.425 -0.000) 4.843 8.426 ( -2.369 2.369 -0.000) 3.351 8.707 ( -0.936 0.936 -0.000) 1.324 8.722 ( -3.955 3.955 -0.000) 5.593 8.987 ( 0.566 -0.566 0.000) 0.800 9.249 ( -0.889 0.889 -0.000) 1.258 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 7.903 7.903 14.348) 18.188 1.933 ( 10.576 10.576 13.635) 20.239 2.387 ( -1.989 -1.989 -4.310) 5.147 2.468 ( 2.726 2.726 -1.868) 4.284 2.675 ( -2.480 -2.480 -8.957) 9.620 2.764 ( -4.204 -4.204 -1.953) 6.258 2.928 ( -2.862 -2.862 -1.966) 4.500 3.093 ( -3.717 -3.717 5.567) 7.656 3.274 ( 8.198 8.198 15.428) 19.298 3.520 ( 1.013 1.013 -6.038) 6.205 3.646 ( 1.001 1.001 -5.500) 5.679 3.933 ( -2.327 -2.327 2.181) 3.948 4.253 ( 5.925 5.925 2.140) 8.649 4.278 ( 3.083 3.083 3.143) 5.374 4.660 ( -1.728 -1.728 -7.793) 8.167 4.716 ( 0.076 0.076 -2.087) 2.089 5.001 ( 0.858 0.858 -0.529) 1.324 5.079 ( 2.363 2.363 3.657) 4.954 5.441 ( -4.266 -4.266 2.128) 6.397 5.496 ( -2.352 -2.352 -2.438) 4.124 5.562 ( -3.475 -3.475 3.239) 5.886 5.690 ( -1.671 -1.671 1.000) 2.566 5.917 ( -6.841 -6.841 -0.646) 9.696 6.049 ( 0.426 0.426 4.161) 4.204 6.087 ( -4.817 -4.817 -1.611) 7.001 6.209 ( -4.045 -4.045 -0.045) 5.721 6.449 ( 4.445 4.445 4.127) 7.520 6.680 ( 0.247 0.247 -0.156) 0.382 6.712 ( -0.811 -0.811 0.152) 1.157 6.812 ( -1.181 -1.181 -5.220) 5.481 7.376 ( 6.784 6.784 4.291) 10.510 7.547 ( 2.897 2.897 0.830) 4.180 7.577 ( 4.941 4.941 -7.356) 10.146 7.723 ( 1.554 1.554 -0.821) 2.346 7.883 ( 6.053 6.053 1.146) 8.637 7.981 ( 2.600 2.600 1.491) 3.968 8.117 ( 0.698 0.698 2.409) 2.603 8.287 ( 0.150 0.150 -4.783) 4.788 8.582 ( -4.157 -4.157 0.178) 5.882 8.640 ( -3.412 -3.412 -1.228) 4.980 8.860 ( -0.801 -0.801 -1.127) 1.598 8.938 ( -1.155 -1.155 -1.245) 2.054 ======================= Grid point 20 (14/59) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 6.553 2.678 5.560) 9.001 2.113 ( 5.788 -3.949 0.237) 7.011 2.395 ( 4.619 1.369 2.861) 5.603 2.430 ( 3.943 -0.734 -0.382) 4.029 2.546 ( -3.911 1.810 -1.808) 4.673 2.710 ( -5.022 1.800 -1.858) 5.649 2.859 ( -5.564 -0.895 -3.139) 6.451 3.067 ( -3.133 -4.476 0.774) 5.518 3.425 ( 3.027 -0.988 -6.397) 7.145 3.473 ( 1.618 2.927 -3.888) 5.129 3.605 ( 2.275 3.355 -1.979) 4.511 3.892 ( -1.446 -3.850 -0.834) 4.196 4.311 ( 7.627 -1.310 -2.363) 8.091 4.448 ( 3.527 8.761 2.285) 9.717 4.589 ( 0.708 0.743 4.040) 4.168 4.703 ( -0.990 2.355 -1.228) 2.834 4.996 ( -0.558 -2.031 0.383) 2.140 5.166 ( 0.431 -0.530 4.845) 4.893 5.401 ( -3.461 -6.095 0.550) 7.030 5.440 ( -3.726 -1.892 5.849) 7.189 5.563 ( -3.862 -2.169 2.500) 5.087 5.726 ( -2.592 -0.488 4.394) 5.125 5.817 ( -1.365 -6.036 2.072) 6.526 6.001 ( -9.356 -1.476 -1.298) 9.560 6.119 ( -1.256 -0.265 3.551) 3.776 6.196 ( -0.507 -1.309 2.032) 2.469 6.549 ( 3.579 3.319 0.503) 4.907 6.642 ( 3.072 -3.898 -1.262) 5.121 6.707 ( 0.591 -0.931 -4.079) 4.226 6.759 ( -1.803 2.899 2.601) 4.292 7.509 ( 4.537 2.391 -5.014) 7.172 7.536 ( 5.488 4.550 1.403) 7.266 7.577 ( 3.067 3.325 -2.880) 5.363 7.735 ( -0.905 2.185 -0.405) 2.400 7.962 ( 6.969 3.885 -2.466) 8.351 8.031 ( 2.651 0.099 -1.013) 2.840 8.128 ( 3.640 3.797 -1.995) 5.625 8.260 ( -2.560 2.821 -2.890) 4.782 8.498 ( -3.518 -6.364 -1.911) 7.519 8.561 ( -4.196 -3.312 -0.790) 5.404 8.859 ( 1.432 -0.386 3.237) 3.560 8.945 ( -2.427 0.983 2.273) 3.468 ======================= Grid point 21 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 9.292 -16.752 -6.182) 20.130 1.980 ( 13.548 -12.068 -6.229) 19.183 2.437 ( -2.049 5.557 4.441) 7.403 2.512 ( -4.139 4.930 -1.988) 6.738 2.666 ( 2.025 2.613 6.824) 7.583 2.770 ( -3.940 5.097 -0.573) 6.468 2.828 ( -3.553 2.661 0.217) 4.444 2.999 ( -0.620 -2.174 -3.127) 3.859 3.193 ( 3.860 -15.372 -7.919) 17.717 3.425 ( -0.926 3.260 -7.631) 8.350 3.631 ( 2.890 4.418 -2.317) 5.765 3.827 ( -2.087 -1.142 -1.719) 2.935 4.248 ( 7.570 -0.309 -1.307) 7.688 4.460 ( 2.451 -6.087 -0.671) 6.596 4.684 ( -0.862 2.185 0.539) 2.410 4.779 ( 0.408 2.281 2.769) 3.610 4.987 ( -2.550 5.000 -1.500) 5.810 5.192 ( -3.225 -1.986 2.526) 4.552 5.378 ( -0.832 -4.456 5.341) 7.005 5.553 ( -0.681 -0.159 5.852) 5.894 5.609 ( -5.493 2.201 8.541) 10.391 5.734 ( -2.336 -2.945 2.186) 4.348 5.844 ( -0.767 0.832 3.997) 4.154 6.002 ( -9.235 2.802 -0.704) 9.676 6.132 ( 1.341 -4.296 2.841) 5.322 6.211 ( -0.753 -2.187 3.035) 3.816 6.531 ( 4.540 -4.749 -1.117) 6.664 6.596 ( 1.485 2.283 -1.724) 3.223 6.663 ( 2.099 1.117 -1.572) 2.851 6.857 ( -0.259 3.552 2.480) 4.339 7.435 ( 4.580 -2.606 -3.490) 6.320 7.524 ( 1.801 -0.396 -2.465) 3.078 7.648 ( 5.431 3.124 -0.147) 6.268 7.778 ( -0.480 4.130 -0.730) 4.221 7.908 ( 3.659 -3.066 -3.775) 6.086 7.956 ( 3.043 -2.941 -4.097) 5.891 8.165 ( 1.898 -6.212 -3.299) 7.285 8.213 ( 0.759 8.403 -5.079) 9.848 8.432 ( -5.047 3.869 -2.476) 6.824 8.537 ( -4.891 -0.157 0.911) 4.978 8.926 ( 1.793 0.650 4.604) 4.983 9.029 ( -1.878 1.758 5.719) 6.271 ======================= Grid point 22 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 13.182 -19.672 -5.162) 24.236 1.667 ( 19.020 -16.742 -5.319) 25.891 2.519 ( 1.484 -3.153 -3.258) 4.771 2.553 ( 6.723 -12.183 -5.105) 14.822 2.633 ( -5.517 2.860 1.723) 6.449 2.796 ( -0.384 3.271 1.450) 3.598 2.867 ( 1.635 -3.978 0.155) 4.303 2.943 ( -2.214 3.689 -2.287) 4.873 3.000 ( -0.900 0.068 2.609) 2.761 3.364 ( -3.497 3.584 -5.636) 7.539 3.684 ( 2.686 4.705 -0.640) 5.455 3.817 ( -3.911 1.585 -0.205) 4.225 4.239 ( 3.816 -2.399 -0.566) 4.543 4.383 ( 2.285 -1.090 2.345) 3.451 4.688 ( -0.047 0.345 -1.988) 2.019 4.741 ( -1.069 -4.814 -2.360) 5.467 5.113 ( -1.963 8.962 0.156) 9.175 5.195 ( -2.611 -1.594 1.543) 3.426 5.374 ( -0.796 -2.693 1.472) 3.170 5.639 ( 0.367 -0.451 6.828) 6.853 5.703 ( -2.265 -2.945 2.998) 4.774 5.831 ( -2.840 5.134 6.611) 8.839 5.893 ( -0.186 1.839 -0.442) 1.901 6.048 ( -7.383 5.234 -1.281) 9.140 6.094 ( 2.654 -5.189 2.315) 6.271 6.208 ( -2.425 -2.415 1.395) 3.696 6.459 ( 6.727 -5.518 1.853) 8.895 6.617 ( -0.649 3.619 -1.210) 3.871 6.676 ( 0.270 2.030 -0.746) 2.180 6.919 ( 1.194 1.774 0.463) 2.188 7.338 ( 4.766 -5.466 -1.014) 7.322 7.496 ( 1.450 -1.827 0.665) 2.425 7.605 ( 8.694 -4.029 -3.788) 10.304 7.742 ( 2.467 -8.894 -4.036) 10.073 7.837 ( 0.588 0.747 -0.703) 1.182 7.894 ( -3.439 3.525 -2.024) 5.325 8.016 ( 3.728 -5.852 -1.580) 7.116 8.279 ( -0.217 9.309 -5.215) 10.673 8.485 ( -6.926 5.398 -0.680) 8.807 8.581 ( -3.709 3.738 0.916) 5.345 8.989 ( 1.466 0.204 2.575) 2.970 9.142 ( -1.569 1.596 5.457) 5.898 ======================= Grid point 23 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 18.334 -18.334 0.000) 25.928 1.351 ( 20.473 -20.473 0.000) 28.954 2.044 ( 28.942 -28.942 0.000) 40.930 2.558 ( -2.149 2.149 -0.000) 3.039 2.756 ( -6.024 6.024 -0.000) 8.519 2.836 ( 1.121 -1.121 0.000) 1.585 2.864 ( -3.681 3.681 -0.000) 5.206 2.961 ( -1.968 1.968 -0.000) 2.784 3.024 ( 0.591 -0.591 0.000) 0.836 3.405 ( -6.644 6.644 -0.000) 9.395 3.713 ( 0.311 -0.311 0.000) 0.440 3.864 ( -3.727 3.727 -0.000) 5.270 4.178 ( 2.590 -2.590 0.000) 3.663 4.469 ( -4.350 4.350 -0.000) 6.151 4.620 ( 4.820 -4.820 0.000) 6.816 4.678 ( -0.647 0.647 -0.000) 0.915 5.160 ( 1.379 -1.379 0.000) 1.950 5.195 ( 2.276 -2.276 0.000) 3.219 5.381 ( -2.823 2.823 -0.000) 3.992 5.684 ( 2.576 -2.576 0.000) 3.643 5.696 ( -0.086 0.086 -0.000) 0.122 5.905 ( -2.311 2.311 -0.000) 3.268 5.958 ( -4.117 4.117 -0.000) 5.822 6.051 ( 2.821 -2.821 0.000) 3.990 6.081 ( 0.837 -0.837 0.000) 1.184 6.241 ( -7.488 7.488 -0.000) 10.590 6.397 ( 5.696 -5.696 0.000) 8.055 6.665 ( -3.285 3.285 -0.000) 4.646 6.695 ( -1.530 1.530 -0.000) 2.164 6.930 ( -0.105 0.105 -0.000) 0.149 7.247 ( 5.992 -5.992 0.000) 8.474 7.471 ( 8.472 -8.472 0.000) 11.981 7.478 ( 2.592 -2.592 0.000) 3.666 7.565 ( 7.550 -7.550 0.000) 10.678 7.843 ( -0.884 0.884 -0.000) 1.251 7.940 ( 2.961 -2.961 0.000) 4.187 7.954 ( -5.220 5.220 -0.000) 7.382 8.335 ( -3.705 3.705 -0.000) 5.239 8.568 ( -6.219 6.219 -0.000) 8.795 8.646 ( -3.251 3.251 -0.000) 4.598 9.004 ( 0.634 -0.634 0.000) 0.897 9.213 ( -1.553 1.553 -0.000) 2.197 ======================= Grid point 28 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -0.587 -0.587 -1.066) 1.352 2.172 ( 1.616 1.616 1.920) 2.985 2.338 ( -0.462 -0.462 -5.708) 5.746 2.398 ( -0.045 -0.045 -5.294) 5.295 2.657 ( 3.054 3.054 6.012) 7.402 2.672 ( -1.011 -1.011 2.988) 3.312 2.778 ( 0.648 0.648 1.236) 1.539 3.015 ( -2.799 -2.799 -1.943) 4.409 3.338 ( 1.233 1.233 -8.763) 8.935 3.389 ( -2.068 -2.068 -5.866) 6.554 3.618 ( 3.258 3.258 -1.940) 5.000 3.820 ( -3.282 -3.282 -3.316) 5.704 4.413 ( 3.126 3.126 0.015) 4.421 4.459 ( 3.948 3.948 -2.329) 6.050 4.691 ( 3.088 3.088 2.773) 5.173 4.695 ( 1.486 1.486 -0.563) 2.176 4.980 ( -4.173 -4.173 1.174) 6.017 5.137 ( -5.971 -5.971 -3.023) 8.969 5.442 ( -1.163 -1.163 9.849) 9.986 5.496 ( -2.788 -2.788 10.369) 11.093 5.569 ( -0.017 -0.017 2.401) 2.401 5.742 ( -3.528 -3.528 1.648) 5.254 5.846 ( -1.566 -1.566 3.381) 4.041 5.883 ( -3.226 -3.226 1.543) 4.816 6.183 ( -0.245 -0.245 4.656) 4.669 6.231 ( -0.874 -0.874 3.118) 3.354 6.567 ( 1.662 1.662 -2.361) 3.332 6.606 ( -0.560 -0.560 -3.475) 3.564 6.748 ( 2.002 2.002 1.520) 3.213 6.774 ( 0.970 0.970 3.208) 3.489 7.496 ( 3.173 3.173 -4.042) 6.040 7.542 ( 0.997 0.997 -4.050) 4.288 7.652 ( 4.395 4.395 1.297) 6.350 7.726 ( 1.242 1.242 -1.179) 2.115 8.005 ( 4.881 4.881 -5.047) 8.551 8.029 ( 2.646 2.646 -4.139) 5.580 8.149 ( 1.676 1.676 -2.626) 3.538 8.162 ( 0.841 0.841 -5.270) 5.403 8.428 ( -5.017 -5.017 -0.620) 7.123 8.454 ( -4.694 -4.694 -1.736) 6.861 8.953 ( 1.141 1.141 5.871) 6.089 8.981 ( 0.418 0.418 4.601) 4.638 ======================= Grid point 30 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 13.046 -16.538 -2.562) 21.220 2.126 ( 13.201 -10.969 -2.301) 17.317 2.349 ( -11.064 10.356 -1.140) 15.197 2.424 ( -4.854 6.396 -1.521) 8.172 2.705 ( -1.221 0.810 1.345) 1.989 2.720 ( -2.265 1.164 2.173) 3.348 2.882 ( 1.839 2.190 -0.115) 2.862 2.947 ( -0.800 0.582 -0.970) 1.385 3.176 ( 5.251 -10.613 -2.930) 12.198 3.301 ( -1.851 0.861 -4.622) 5.053 3.650 ( 2.489 3.746 -0.887) 4.584 3.739 ( -4.592 -0.202 -2.738) 5.350 4.378 ( 9.910 -2.754 -0.439) 10.294 4.499 ( 2.534 -2.204 0.072) 3.359 4.643 ( 0.688 -1.684 -1.476) 2.342 4.836 ( 0.890 2.919 1.498) 3.400 4.900 ( -4.223 3.077 -2.291) 5.705 5.061 ( -12.868 0.512 -0.978) 12.915 5.483 ( 4.723 -6.442 3.000) 8.533 5.639 ( -1.654 2.059 5.790) 6.363 5.670 ( -2.957 1.193 7.675) 8.311 5.728 ( -3.994 1.246 3.579) 5.506 5.866 ( -0.537 0.306 0.418) 0.746 5.891 ( -3.669 0.585 -0.365) 3.733 6.211 ( 2.469 -3.985 2.833) 5.478 6.255 ( 0.083 -1.883 2.714) 3.305 6.558 ( 0.279 1.562 -1.416) 2.127 6.568 ( -0.241 0.581 -1.682) 1.796 6.741 ( 7.041 -4.196 2.161) 8.477 6.884 ( -1.448 4.283 2.540) 5.186 7.463 ( 3.883 -2.022 -1.824) 4.742 7.505 ( 0.249 0.630 -1.927) 2.043 7.698 ( 2.751 2.777 -1.953) 4.370 7.737 ( -2.158 3.207 -1.897) 4.306 7.928 ( 6.729 -5.271 -3.046) 9.074 7.971 ( 5.771 -4.734 -2.803) 7.973 8.123 ( 0.130 6.455 -3.940) 7.563 8.161 ( -1.053 0.441 -2.667) 2.902 8.328 ( -3.399 -1.269 -1.082) 3.786 8.447 ( -7.659 2.801 0.161) 8.157 9.023 ( 2.630 -0.741 3.470) 4.417 9.084 ( -1.609 2.747 4.298) 5.349 ======================= Grid point 31 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 16.863 -16.863 0.000) 23.848 1.900 ( 16.210 -16.210 0.000) 22.924 2.481 ( -3.098 3.098 -0.000) 4.382 2.510 ( -10.612 10.612 -0.000) 15.007 2.664 ( 9.045 -9.045 0.000) 12.791 2.763 ( -2.754 2.754 -0.000) 3.894 2.868 ( -2.902 2.902 -0.000) 4.105 2.986 ( 10.471 -10.471 0.000) 14.808 3.005 ( -2.579 2.579 -0.000) 3.648 3.276 ( -1.420 1.420 -0.000) 2.008 3.698 ( -1.530 1.530 -0.000) 2.163 3.742 ( -3.903 3.903 -0.000) 5.519 4.315 ( 5.842 -5.842 0.000) 8.261 4.438 ( 3.319 -3.319 0.000) 4.694 4.641 ( -1.950 1.950 -0.000) 2.758 4.758 ( 4.547 -4.547 0.000) 6.430 5.072 ( -5.820 5.820 -0.000) 8.231 5.091 ( -9.139 9.139 -0.000) 12.925 5.413 ( 4.474 -4.474 0.000) 6.327 5.697 ( -0.528 0.528 -0.000) 0.747 5.722 ( 0.404 -0.404 0.000) 0.571 5.857 ( -2.237 2.237 -0.000) 3.164 5.872 ( -0.422 0.422 -0.000) 0.597 5.906 ( -8.050 8.050 -0.000) 11.385 6.167 ( 4.335 -4.335 0.000) 6.130 6.237 ( 3.031 -3.031 0.000) 4.287 6.555 ( 2.448 -2.448 0.000) 3.463 6.578 ( -2.500 2.500 -0.000) 3.536 6.694 ( 3.481 -3.481 0.000) 4.923 6.938 ( -0.272 0.272 -0.000) 0.384 7.401 ( 4.339 -4.339 0.000) 6.136 7.498 ( -0.386 0.386 -0.000) 0.546 7.713 ( 0.532 -0.532 0.000) 0.752 7.721 ( 4.779 -4.779 0.000) 6.759 7.826 ( 0.079 -0.079 0.000) 0.112 7.877 ( 4.610 -4.610 0.000) 6.520 8.070 ( 5.053 -5.053 0.000) 7.146 8.209 ( -4.731 4.731 -0.000) 6.691 8.369 ( -6.583 6.583 -0.000) 9.310 8.516 ( -5.382 5.382 -0.000) 7.611 9.033 ( 1.423 -1.423 0.000) 2.013 9.157 ( -2.189 2.189 -0.000) 3.096 ======================= Grid point 39 (21/59) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 13.645 -13.645 0.000) 19.298 2.123 ( -13.645 13.645 -0.000) 19.298 2.304 ( 8.960 -8.960 0.000) 12.671 2.304 ( -8.960 8.960 -0.000) 12.671 2.721 ( 0.138 -0.138 0.000) 0.195 2.721 ( -0.138 0.138 -0.000) 0.195 2.897 ( 3.742 -3.742 0.000) 5.291 2.897 ( -3.742 3.742 -0.000) 5.291 3.240 ( 3.707 -3.707 0.000) 5.242 3.240 ( -3.707 3.707 -0.000) 5.242 3.665 ( 0.600 -0.600 0.000) 0.849 3.665 ( -0.600 0.600 -0.000) 0.849 4.482 ( 4.457 -4.457 0.000) 6.304 4.482 ( -4.457 4.457 -0.000) 6.304 4.744 ( 11.685 -11.685 0.000) 16.525 4.744 ( -11.685 11.685 -0.000) 16.525 4.901 ( 5.250 -5.250 0.000) 7.424 4.901 ( -5.250 5.250 -0.000) 7.424 5.589 ( 6.659 -6.659 0.000) 9.417 5.589 ( -6.659 6.659 -0.000) 9.417 5.739 ( 1.382 -1.382 0.000) 1.955 5.739 ( -1.382 1.382 -0.000) 1.955 5.860 ( 0.408 -0.408 0.000) 0.577 5.860 ( -0.408 0.408 -0.000) 0.577 6.268 ( 1.657 -1.657 0.000) 2.344 6.268 ( -1.657 1.657 -0.000) 2.344 6.547 ( 0.669 -0.669 0.000) 0.946 6.547 ( -0.669 0.669 -0.000) 0.946 6.861 ( 5.124 -5.124 0.000) 7.247 6.861 ( -5.124 5.124 -0.000) 7.247 7.485 ( 1.037 -1.037 0.000) 1.467 7.485 ( -1.037 1.037 -0.000) 1.467 7.695 ( 0.286 -0.286 0.000) 0.405 7.695 ( -0.286 0.286 -0.000) 0.405 8.001 ( 1.558 -1.558 0.000) 2.204 8.001 ( -1.558 1.558 -0.000) 2.204 8.089 ( 0.419 -0.419 0.000) 0.593 8.089 ( -0.419 0.419 -0.000) 0.593 8.343 ( 5.476 -5.476 0.000) 7.744 8.343 ( -5.476 5.476 -0.000) 7.744 9.089 ( 2.245 -2.245 0.000) 3.174 9.089 ( -2.245 2.245 -0.000) 3.174 ======================= Grid point 78 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 14.310 14.310 12.463) 23.767 1.535 ( 16.935 16.935 11.385) 26.518 2.412 ( 17.791 17.791 15.111) 29.350 2.591 ( 2.117 2.117 6.631) 7.276 2.614 ( -3.846 -3.846 -8.604) 10.179 2.830 ( -0.854 -0.854 0.918) 1.517 2.848 ( -1.870 -1.870 -1.011) 2.832 2.988 ( -4.453 -4.453 -3.443) 7.177 3.031 ( -1.684 -1.684 3.777) 4.465 3.505 ( -2.853 -2.853 5.470) 6.797 3.719 ( 0.692 0.692 0.018) 0.978 3.850 ( -2.080 -2.080 0.862) 3.065 4.216 ( 1.958 1.958 1.571) 3.184 4.313 ( 0.408 0.408 -5.375) 5.406 4.701 ( 3.133 3.133 3.693) 5.768 4.785 ( -3.105 -3.105 1.203) 4.554 5.114 ( 2.444 2.444 -4.577) 5.735 5.125 ( 2.584 2.584 -4.125) 5.511 5.398 ( -5.920 -5.920 0.714) 8.403 5.554 ( -0.612 -0.612 -3.828) 3.925 5.622 ( -0.143 -0.143 -4.722) 4.726 5.788 ( -2.641 -2.641 -6.937) 7.878 5.941 ( -0.489 -0.489 1.606) 1.748 5.998 ( 0.159 0.159 -2.757) 2.766 6.099 ( -2.130 -2.130 0.471) 3.049 6.232 ( -6.987 -6.987 -0.931) 9.925 6.361 ( 4.858 4.858 0.493) 6.888 6.674 ( -1.776 -1.776 0.390) 2.542 6.711 ( -1.254 -1.254 0.402) 1.818 6.927 ( -0.963 -0.963 -1.768) 2.232 7.269 ( 6.550 6.550 2.337) 9.554 7.465 ( 3.431 3.431 2.184) 5.321 7.582 ( 7.286 7.286 5.481) 11.671 7.690 ( 5.919 5.919 4.344) 9.431 7.844 ( 1.339 1.339 0.108) 1.896 7.971 ( -3.982 -3.982 -0.665) 5.670 8.005 ( 1.531 1.531 4.075) 4.614 8.415 ( -1.256 -1.256 -0.068) 1.778 8.574 ( -5.347 -5.347 0.319) 7.568 8.632 ( -3.797 -3.797 0.525) 5.396 8.946 ( -0.153 -0.153 -3.420) 3.427 9.049 ( -0.272 -0.272 -6.985) 6.996 ======================= Grid point 79 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 9.288 13.818 11.388) 20.171 1.923 ( 13.380 12.295 10.630) 21.052 2.425 ( -0.513 -4.587 -6.854) 8.263 2.542 ( -1.961 2.441 -1.650) 3.540 2.656 ( 3.650 -8.943 -4.631) 10.712 2.811 ( -4.297 0.517 -3.023) 5.279 2.877 ( -6.473 -4.112 0.932) 7.725 2.990 ( -3.043 0.928 3.364) 4.630 3.185 ( 8.737 11.285 16.025) 21.459 3.552 ( 0.509 -0.772 3.026) 3.164 3.700 ( 2.009 -1.602 -1.053) 2.777 3.846 ( -2.853 -2.084 2.202) 4.163 4.261 ( 5.682 1.312 2.019) 6.171 4.353 ( 2.168 8.892 1.297) 9.244 4.702 ( 0.741 -4.134 -4.351) 6.047 4.760 ( 0.297 0.406 -1.642) 1.717 5.071 ( -0.269 -2.223 -1.413) 2.647 5.085 ( 0.452 2.847 -5.095) 5.854 5.324 ( -4.962 -3.897 1.173) 6.417 5.500 ( -0.299 -2.838 -4.070) 4.971 5.545 ( -3.248 -0.355 -2.958) 4.407 5.682 ( -2.584 -0.342 -1.893) 3.221 5.835 ( -1.805 -6.142 -3.150) 7.135 6.030 ( -1.476 -0.109 -0.929) 1.747 6.068 ( -7.202 0.510 0.310) 7.227 6.172 ( -1.318 -0.672 -0.299) 1.509 6.473 ( 4.450 5.996 2.941) 8.025 6.654 ( 0.870 -2.501 0.705) 2.740 6.698 ( 0.006 -0.687 0.829) 1.076 6.855 ( -0.752 -2.645 -4.161) 4.987 7.416 ( 5.032 6.568 3.870) 9.134 7.549 ( 2.722 2.143 3.335) 4.809 7.675 ( 7.113 -0.330 -1.062) 7.199 7.789 ( -1.636 1.802 -2.549) 3.525 7.924 ( 5.069 3.496 4.432) 7.586 7.964 ( 0.951 3.217 3.539) 4.876 8.100 ( 2.849 4.525 3.316) 6.292 8.364 ( 0.166 -2.782 -2.610) 3.818 8.511 ( -4.921 -3.508 0.448) 6.060 8.573 ( -3.736 -5.779 0.992) 6.953 8.872 ( 0.866 -1.392 -3.924) 4.253 8.965 ( -2.760 -0.298 -3.888) 4.777 ======================= Grid point 80 (24/59) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 7.078 -0.000 -0.000) 7.078 2.074 ( 7.572 -0.000 -0.000) 7.572 2.381 ( 5.077 -0.000 -0.000) 5.077 2.434 ( 7.115 -0.000 -0.000) 7.115 2.559 ( -4.669 -0.000 -0.000) 4.669 2.763 ( -5.119 -0.000 -0.000) 5.119 2.875 ( -8.076 0.000 -0.000) 8.076 3.002 ( -4.973 -0.000 -0.000) 4.973 3.459 ( 6.729 0.000 0.000) 6.729 3.544 ( 2.306 -0.000 -0.000) 2.306 3.671 ( 2.362 -0.000 -0.000) 2.362 3.846 ( -2.659 -0.000 -0.000) 2.659 4.327 ( 5.786 -0.000 -0.000) 5.786 4.512 ( 4.993 0.000 0.000) 4.993 4.538 ( 2.173 -0.000 -0.000) 2.173 4.737 ( 0.854 -0.000 -0.000) 0.854 5.023 ( -2.450 -0.000 -0.000) 2.450 5.076 ( -0.658 -0.000 -0.000) 0.658 5.344 ( -4.231 -0.000 -0.000) 4.231 5.381 ( -3.117 -0.000 -0.000) 3.117 5.537 ( -1.366 -0.000 -0.000) 1.366 5.701 ( -3.001 -0.000 -0.000) 3.001 5.735 ( -1.041 -0.000 -0.000) 1.041 6.001 ( -9.217 -0.000 -0.000) 9.217 6.093 ( -2.762 -0.000 -0.000) 2.762 6.166 ( 0.028 -0.000 -0.000) 0.028 6.578 ( 4.235 0.000 0.000) 4.235 6.611 ( 2.408 -0.000 -0.000) 2.408 6.745 ( -3.256 0.000 0.000) 3.256 6.749 ( 2.106 -0.000 -0.000) 2.106 7.554 ( 4.028 0.000 0.000) 4.028 7.559 ( 3.373 -0.000 -0.000) 3.373 7.643 ( 5.202 -0.000 -0.000) 5.202 7.756 ( -2.025 -0.000 -0.000) 2.025 8.000 ( 2.755 -0.000 -0.000) 2.755 8.022 ( 8.779 -0.000 -0.000) 8.779 8.247 ( 1.508 -0.000 -0.000) 1.508 8.260 ( -0.458 0.000 0.000) 0.458 8.494 ( -5.023 -0.000 -0.000) 5.023 8.513 ( -2.980 -0.000 -0.000) 2.980 8.829 ( 0.228 -0.000 -0.000) 0.228 8.930 ( -3.139 -0.000 -0.000) 3.139 ======================= Grid point 85 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 26.913 0.000 0.000) 26.913 0.820 ( 26.303 0.000 0.000) 26.303 1.594 ( 49.826 0.000 0.000) 49.826 2.597 ( -2.971 -0.000 -0.000) 2.971 2.789 ( -4.251 -0.000 -0.000) 4.251 2.893 ( -2.399 -0.000 -0.000) 2.399 2.938 ( -1.684 -0.000 -0.000) 1.684 2.980 ( 0.338 0.000 0.000) 0.338 2.984 ( -1.979 -0.000 -0.000) 1.979 3.532 ( -8.186 -0.000 -0.000) 8.186 3.691 ( -2.057 -0.000 -0.000) 2.057 3.901 ( -2.901 -0.000 -0.000) 2.901 4.215 ( -0.284 -0.000 -0.000) 0.284 4.369 ( -3.298 -0.000 -0.000) 3.298 4.677 ( 2.488 0.000 0.000) 2.488 4.712 ( -0.767 -0.000 -0.000) 0.767 5.093 ( 8.427 0.000 0.000) 8.427 5.134 ( 6.399 0.000 0.000) 6.399 5.433 ( -4.438 -0.000 -0.000) 4.438 5.628 ( 5.644 0.000 0.000) 5.644 5.714 ( 0.840 0.000 0.000) 0.840 5.894 ( -4.996 -0.000 -0.000) 4.996 5.965 ( -0.961 -0.000 -0.000) 0.961 6.064 ( 2.741 0.000 0.000) 2.741 6.201 ( -1.288 -0.000 -0.000) 1.288 6.232 ( 1.782 0.000 0.000) 1.782 6.508 ( -2.533 -0.000 -0.000) 2.533 6.631 ( -10.450 -0.000 -0.000) 10.450 6.723 ( -3.406 -0.000 -0.000) 3.406 6.945 ( -2.936 -0.000 -0.000) 2.936 7.136 ( 9.788 0.000 0.000) 9.788 7.284 ( 5.045 0.000 0.000) 5.045 7.447 ( 7.677 0.000 0.000) 7.677 7.449 ( 12.899 0.000 0.000) 12.899 7.854 ( 1.692 0.000 0.000) 1.692 7.897 ( -2.250 -0.000 -0.000) 2.250 8.046 ( -5.515 -0.000 -0.000) 5.515 8.360 ( -8.091 -0.000 -0.000) 8.091 8.648 ( -2.420 -0.000 -0.000) 2.420 8.704 ( -5.471 -0.000 -0.000) 5.471 8.987 ( -0.008 -0.000 -0.000) 0.008 9.250 ( -1.276 -0.000 -0.000) 1.276 ======================= Grid point 88 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 8.722 8.722 8.167) 14.794 2.187 ( 4.322 4.322 1.532) 6.302 2.393 ( 4.101 4.101 3.375) 6.710 2.488 ( -0.665 -0.665 -3.042) 3.184 2.637 ( -0.772 -0.772 -7.851) 7.927 2.651 ( -3.053 -3.053 -1.870) 4.706 2.790 ( -5.063 -5.063 0.326) 7.168 2.961 ( -5.219 -5.219 2.714) 7.864 3.502 ( 6.105 6.105 6.930) 11.071 3.580 ( 2.536 2.536 -3.582) 5.070 3.673 ( 1.011 1.011 -3.971) 4.221 3.830 ( -4.325 -4.325 2.485) 6.602 4.387 ( 3.899 3.899 1.928) 5.841 4.490 ( 8.134 8.134 6.854) 13.390 4.606 ( -0.062 -0.062 -5.784) 5.785 4.752 ( 2.701 2.701 -3.360) 5.087 5.002 ( -1.383 -1.383 -3.617) 4.112 5.091 ( -2.436 -2.436 4.055) 5.321 5.270 ( -5.376 -5.376 3.911) 8.549 5.351 ( -6.925 -6.925 -4.123) 10.626 5.547 ( 2.306 2.306 0.136) 3.264 5.661 ( 0.377 0.377 1.428) 1.524 5.767 ( -3.353 -3.353 -0.122) 4.743 5.881 ( -7.620 -7.620 -1.384) 10.864 6.092 ( 2.035 2.035 1.196) 3.116 6.174 ( -0.118 -0.118 0.702) 0.722 6.585 ( 4.221 4.221 2.072) 6.319 6.674 ( -0.591 -0.591 0.729) 1.109 6.695 ( -0.320 -0.320 0.760) 0.885 6.770 ( -1.462 -1.462 -3.939) 4.449 7.550 ( 5.012 5.012 3.347) 7.839 7.621 ( 2.044 2.044 0.875) 3.020 7.685 ( 1.277 1.277 -5.284) 5.584 7.732 ( -0.910 -0.910 -1.198) 1.758 8.057 ( 4.341 4.341 3.450) 7.042 8.086 ( 7.118 7.118 1.179) 10.136 8.179 ( 3.213 3.213 1.215) 4.704 8.307 ( 0.093 0.093 -4.585) 4.587 8.438 ( -5.521 -5.521 0.402) 7.818 8.506 ( -5.521 -5.521 -0.671) 7.837 8.841 ( -0.224 -0.224 -0.330) 0.457 8.895 ( -1.585 -1.585 -0.265) 2.257 ======================= Grid point 89 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 9.245 -10.367 -5.206) 14.834 2.198 ( 6.111 0.438 -0.103) 6.128 2.405 ( 1.851 -2.698 -3.729) 4.960 2.489 ( -2.071 2.920 -1.855) 4.032 2.608 ( 2.333 4.370 5.472) 7.381 2.678 ( -6.799 4.138 1.481) 8.096 2.774 ( -1.334 1.742 1.534) 2.677 2.933 ( -6.341 -3.667 2.688) 7.803 3.442 ( 6.219 -5.487 -11.550) 14.219 3.543 ( 0.458 3.025 -7.909) 8.480 3.692 ( 2.062 3.423 -0.286) 4.007 3.792 ( -4.207 -2.873 0.097) 5.095 4.407 ( 7.593 -2.251 -1.390) 8.041 4.514 ( 1.531 -2.828 -1.608) 3.595 4.668 ( 4.970 -0.700 1.448) 5.224 4.794 ( 5.678 5.562 1.323) 8.058 4.952 ( -4.915 3.398 -1.502) 6.161 5.084 ( -8.030 -3.224 1.662) 8.811 5.266 ( -2.252 -3.826 4.878) 6.596 5.358 ( -6.699 3.847 8.655) 11.601 5.567 ( 4.250 -0.143 -0.222) 4.258 5.685 ( -0.957 -1.927 0.786) 2.291 5.761 ( -0.920 0.713 4.821) 4.959 5.841 ( -9.981 1.322 1.895) 10.245 6.126 ( 2.619 -1.257 1.843) 3.440 6.181 ( -0.130 -0.764 1.453) 1.647 6.610 ( 2.579 -1.941 -2.288) 3.957 6.637 ( 0.624 0.145 -1.863) 1.970 6.700 ( 1.546 -1.380 0.395) 2.110 6.788 ( -2.197 3.657 3.456) 5.490 7.563 ( 4.186 -3.129 -4.179) 6.692 7.601 ( 1.868 -0.339 -3.409) 3.902 7.700 ( 2.210 4.189 1.477) 4.961 7.746 ( -2.005 1.628 1.775) 3.134 8.052 ( 7.955 -3.468 -4.053) 9.578 8.119 ( 7.512 -2.254 -5.034) 9.320 8.228 ( 0.953 -3.288 -2.754) 4.394 8.268 ( 0.812 6.625 -0.726) 6.714 8.387 ( -6.631 1.475 -2.113) 7.114 8.438 ( -7.253 -0.165 -0.042) 7.255 8.875 ( 1.152 0.119 4.617) 4.760 8.919 ( -2.246 0.494 4.453) 5.011 ======================= Grid point 90 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 14.415 -14.415 -7.151) 21.603 2.004 ( 13.975 -13.975 -6.561) 20.824 2.466 ( -6.259 6.259 3.611) 9.560 2.511 ( -2.281 2.281 -0.924) 3.356 2.698 ( -1.169 1.169 0.044) 1.654 2.755 ( -5.276 5.276 -0.598) 7.486 2.885 ( -0.678 0.678 7.333) 7.395 2.936 ( -1.165 1.165 0.365) 1.687 3.103 ( 11.848 -11.848 -13.765) 21.685 3.443 ( -1.825 1.825 -9.206) 9.562 3.722 ( -0.385 0.385 -0.810) 0.976 3.768 ( -2.660 2.660 -1.500) 4.049 4.337 ( 5.387 -5.387 -1.258) 7.721 4.402 ( 6.117 -6.117 0.681) 8.677 4.688 ( -3.116 3.116 -1.074) 4.536 4.797 ( 3.495 -3.495 -1.349) 5.123 5.064 ( -6.353 6.353 1.390) 9.092 5.095 ( -5.230 5.230 -0.626) 7.423 5.330 ( 2.456 -2.456 7.117) 7.919 5.562 ( 1.213 -1.213 3.376) 3.787 5.572 ( -4.235 4.235 9.305) 11.066 5.706 ( -1.121 1.121 3.682) 4.009 5.862 ( -2.007 2.007 3.558) 4.552 5.927 ( -6.880 6.880 1.120) 9.794 6.111 ( 3.983 -3.983 2.243) 6.063 6.191 ( 1.459 -1.459 1.760) 2.712 6.529 ( 5.236 -5.236 -0.014) 7.405 6.621 ( -1.597 1.597 -2.125) 3.101 6.691 ( 0.506 -0.506 -0.234) 0.753 6.887 ( -2.053 2.053 3.097) 4.245 7.444 ( 5.098 -5.098 -2.997) 7.807 7.534 ( 1.384 -1.384 -2.789) 3.407 7.768 ( -0.846 0.846 -0.584) 1.331 7.768 ( 1.262 -1.262 -0.761) 1.940 7.902 ( 3.326 -3.326 -4.538) 6.535 7.957 ( 6.271 -6.271 -5.593) 10.485 8.108 ( 4.757 -4.757 -2.422) 7.151 8.332 ( -4.205 4.205 -5.184) 7.889 8.400 ( -6.009 6.009 -1.736) 8.673 8.498 ( -5.158 5.158 0.885) 7.348 8.949 ( 0.528 -0.528 4.872) 4.929 9.024 ( -1.332 1.332 7.031) 7.280 ======================= Grid point 92 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 24.137 -7.931 0.000) 25.407 1.330 ( 21.004 -17.421 0.000) 27.288 2.320 ( 35.408 -7.070 0.000) 36.107 2.550 ( -1.336 1.128 -0.000) 1.749 2.712 ( -6.080 1.380 -0.000) 6.234 2.836 ( -1.949 1.860 -0.000) 2.694 2.885 ( -0.508 2.369 -0.000) 2.423 2.945 ( -2.987 1.036 -0.000) 3.161 2.998 ( -0.813 -2.228 0.000) 2.372 3.387 ( -6.189 3.930 -0.000) 7.332 3.642 ( -5.610 -1.914 -0.000) 5.928 3.851 ( -3.536 0.487 -0.000) 3.569 4.221 ( 2.570 1.850 0.000) 3.166 4.351 ( -3.122 -4.565 0.000) 5.531 4.702 ( 1.293 1.986 -0.000) 2.370 4.725 ( 5.981 0.738 0.000) 6.026 5.139 ( -7.447 1.093 -0.000) 7.527 5.214 ( 5.113 -0.543 0.000) 5.142 5.397 ( 2.353 0.407 0.000) 2.388 5.706 ( 4.180 1.326 0.000) 4.385 5.742 ( 3.064 0.097 0.000) 3.066 5.845 ( -2.713 -1.144 -0.000) 2.945 5.964 ( -0.970 0.873 -0.000) 1.305 6.094 ( -0.366 5.339 -0.000) 5.351 6.104 ( 1.683 0.615 0.000) 1.791 6.318 ( -0.716 5.885 -0.000) 5.928 6.368 ( 2.735 -3.740 0.000) 4.634 6.586 ( -5.265 -3.884 -0.000) 6.543 6.670 ( -3.663 0.033 -0.000) 3.663 6.901 ( -2.621 -0.620 -0.000) 2.694 7.279 ( 6.541 -2.134 0.000) 6.880 7.429 ( 5.430 -7.553 0.000) 9.302 7.528 ( 3.100 0.995 0.000) 3.256 7.660 ( 10.283 -2.858 0.000) 10.673 7.849 ( -0.052 1.760 -0.000) 1.761 7.916 ( -2.117 0.867 -0.000) 2.288 7.958 ( 1.745 -1.566 0.000) 2.345 8.219 ( -11.990 -1.685 -0.000) 12.108 8.569 ( -5.937 4.468 -0.000) 7.431 8.624 ( -2.576 1.026 -0.000) 2.773 8.987 ( -0.867 -1.085 0.000) 1.389 9.210 ( -2.469 1.372 -0.000) 2.825 ======================= Grid point 93 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 22.989 0.000 7.609) 24.216 1.276 ( 23.606 -0.000 9.102) 25.300 2.354 ( 36.366 0.000 11.305) 38.083 2.558 ( -1.683 -0.000 -0.153) 1.690 2.700 ( -6.443 -0.000 -2.204) 6.809 2.789 ( -1.848 0.000 -7.838) 8.053 2.914 ( -2.083 -0.000 1.663) 2.665 2.960 ( 0.258 -0.000 1.467) 1.490 3.009 ( -3.943 -0.000 2.175) 4.503 3.446 ( -5.154 -0.000 3.792) 6.398 3.629 ( -5.784 -0.000 0.112) 5.785 3.848 ( -3.097 -0.000 -0.097) 3.098 4.254 ( -0.186 0.000 -1.187) 1.202 4.296 ( 0.438 -0.000 0.615) 0.755 4.674 ( 4.386 0.000 -1.823) 4.750 4.798 ( -0.070 -0.000 4.347) 4.347 5.135 ( -4.670 0.000 -1.745) 4.986 5.193 ( 5.931 0.000 -2.060) 6.279 5.392 ( -0.074 0.000 -0.803) 0.806 5.659 ( 3.033 0.000 -5.761) 6.511 5.732 ( 2.261 0.000 -2.776) 3.580 5.850 ( -1.385 -0.000 0.041) 1.385 5.895 ( 0.850 0.000 -5.688) 5.751 6.079 ( 2.759 0.000 -3.620) 4.552 6.169 ( -1.384 0.000 -1.766) 2.244 6.279 ( 2.825 -0.000 3.069) 4.171 6.474 ( -2.255 -0.000 0.622) 2.339 6.512 ( -6.262 -0.000 0.652) 6.296 6.673 ( -4.251 -0.000 0.207) 4.256 6.902 ( -3.069 -0.000 0.490) 3.108 7.267 ( 7.846 0.000 0.281) 7.851 7.376 ( 4.894 0.000 1.277) 5.058 7.538 ( 4.698 0.000 1.046) 4.813 7.674 ( 7.340 -0.000 4.125) 8.420 7.868 ( 2.567 0.000 -0.200) 2.575 7.920 ( 3.659 -0.000 2.145) 4.241 7.976 ( -5.447 -0.000 1.556) 5.665 8.262 ( -12.177 -0.000 7.093) 14.092 8.594 ( -5.367 -0.000 -1.580) 5.595 8.625 ( -2.192 -0.000 -0.215) 2.203 8.964 ( -1.174 0.000 -2.084) 2.392 9.174 ( -1.509 0.000 -5.779) 5.973 ======================= Grid point 98 (31/59) ======================= q-point: ( 0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( -0.425 -0.425 -2.109) 2.193 2.158 ( 0.425 0.425 -2.109) 2.193 2.381 ( -1.002 -1.002 -4.683) 4.893 2.381 ( 1.002 1.002 -4.683) 4.893 2.656 ( -0.476 -0.476 3.000) 3.074 2.656 ( 0.476 0.476 3.000) 3.074 2.897 ( -5.006 -5.006 3.769) 8.020 2.897 ( 5.006 5.006 3.769) 8.020 3.356 ( -0.092 -0.092 -10.097) 10.098 3.356 ( 0.092 0.092 -10.097) 10.098 3.719 ( -3.427 -3.427 -2.059) 5.266 3.719 ( 3.427 3.427 -2.059) 5.266 4.489 ( -1.096 -1.096 -0.183) 1.560 4.489 ( 1.096 1.096 -0.183) 1.560 4.770 ( -0.783 -0.783 -1.959) 2.250 4.770 ( 0.783 0.783 -1.959) 2.250 4.928 ( -4.697 -4.697 -1.119) 6.736 4.928 ( 4.697 4.697 -1.119) 6.736 5.443 ( -0.306 -0.306 11.540) 11.548 5.443 ( 0.306 0.306 11.540) 11.548 5.635 ( -3.097 -3.097 0.407) 4.399 5.635 ( 3.097 3.097 0.407) 4.399 5.828 ( -0.542 -0.542 4.213) 4.282 5.828 ( 0.542 0.542 4.213) 4.282 6.199 ( -0.992 -0.992 2.962) 3.277 6.199 ( 0.992 0.992 2.962) 3.277 6.595 ( -0.380 -0.380 -2.468) 2.526 6.595 ( 0.380 0.380 -2.468) 2.526 6.787 ( -0.088 -0.088 3.156) 3.158 6.787 ( 0.088 0.088 3.156) 3.158 7.546 ( -0.469 -0.469 -3.744) 3.802 7.546 ( 0.469 0.469 -3.744) 3.802 7.737 ( -1.043 -1.043 -0.166) 1.485 7.737 ( 1.043 1.043 -0.166) 1.485 8.076 ( -0.035 -0.035 -5.107) 5.107 8.076 ( 0.035 0.035 -5.107) 5.107 8.198 ( -0.030 -0.030 -5.827) 5.827 8.198 ( 0.030 0.030 -5.827) 5.827 8.342 ( -0.790 -0.790 0.408) 1.190 8.342 ( 0.790 0.790 0.408) 1.190 8.980 ( -0.390 -0.390 6.176) 6.200 8.980 ( 0.390 0.390 6.176) 6.200 ======================= Grid point 101 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 20.206 -10.529 0.000) 22.785 1.868 ( 15.387 -17.286 0.000) 23.142 2.459 ( -5.029 3.339 -0.000) 6.037 2.512 ( -8.338 7.886 -0.000) 11.476 2.713 ( 2.745 -0.260 0.000) 2.757 2.775 ( -1.467 2.627 -0.000) 3.009 2.859 ( -2.178 1.146 -0.000) 2.461 2.947 ( -1.529 -2.576 0.000) 2.995 3.096 ( 13.894 -2.391 0.000) 14.098 3.283 ( -1.047 1.682 -0.000) 1.981 3.603 ( -3.530 -3.345 -0.000) 4.864 3.783 ( -2.538 3.201 -0.000) 4.085 4.238 ( -1.356 -7.128 0.000) 7.256 4.452 ( 5.746 -3.213 0.000) 6.583 4.662 ( -0.838 3.539 -0.000) 3.637 4.845 ( 9.570 -0.925 0.000) 9.615 4.929 ( -13.487 3.270 -0.000) 13.878 5.217 ( 0.306 7.322 -0.000) 7.329 5.459 ( 6.103 -0.776 0.000) 6.152 5.730 ( 0.419 2.298 -0.000) 2.336 5.750 ( 2.135 2.191 -0.000) 3.059 5.844 ( 0.142 0.338 -0.000) 0.366 5.875 ( -1.779 5.470 -0.000) 5.752 5.947 ( -3.387 5.934 -0.000) 6.832 6.199 ( 6.165 -2.044 0.000) 6.495 6.280 ( 3.964 1.159 0.000) 4.130 6.534 ( 1.552 -4.186 0.000) 4.465 6.552 ( -3.293 -0.318 -0.000) 3.308 6.647 ( -0.161 -5.983 0.000) 5.985 6.889 ( -3.232 -2.338 -0.000) 3.990 7.391 ( 2.564 -3.711 0.000) 4.511 7.507 ( -1.655 1.889 -0.000) 2.512 7.600 ( 0.246 -7.170 0.000) 7.174 7.765 ( -6.019 1.929 -0.000) 6.321 7.816 ( 2.670 -4.099 0.000) 4.891 7.890 ( 4.953 -1.820 0.000) 5.277 8.066 ( -11.166 -2.684 -0.000) 11.484 8.133 ( 8.736 -1.972 0.000) 8.956 8.397 ( -4.561 5.863 -0.000) 7.428 8.550 ( -1.160 5.570 -0.000) 5.690 9.005 ( -0.493 -2.961 0.000) 3.001 9.141 ( -3.699 1.562 -0.000) 4.015 ======================= Grid point 102 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 20.827 -6.792 3.720) 22.220 1.688 ( 19.085 -10.642 6.435) 22.780 2.499 ( -3.507 1.210 0.627) 3.763 2.571 ( -5.887 3.036 -2.814) 7.197 2.722 ( 1.755 -1.898 -2.360) 3.500 2.778 ( -0.380 1.992 0.834) 2.192 2.888 ( -5.403 1.418 -2.549) 6.140 2.915 ( 1.561 -0.396 4.063) 4.371 3.099 ( 17.232 -1.289 3.497) 17.631 3.358 ( -3.620 2.468 4.859) 6.542 3.562 ( -4.617 -2.536 0.922) 5.348 3.810 ( -2.166 -0.717 1.347) 2.649 4.177 ( -4.947 -1.444 -0.064) 5.154 4.417 ( 7.632 -1.866 0.729) 7.890 4.712 ( 0.868 1.952 -1.042) 2.377 4.814 ( 2.442 -0.233 -1.036) 2.663 4.984 ( -10.180 1.151 1.974) 10.433 5.261 ( 2.992 1.218 -2.258) 3.941 5.439 ( 4.672 -0.101 -2.760) 5.427 5.678 ( 1.501 1.867 -7.031) 7.428 5.769 ( 2.378 -0.045 -5.390) 5.891 5.828 ( 0.720 3.539 -2.747) 4.537 5.900 ( 1.240 2.010 -3.102) 3.899 6.085 ( -2.164 5.968 2.612) 6.865 6.155 ( 5.722 -0.650 -2.559) 6.302 6.308 ( 1.428 5.000 -2.444) 5.745 6.434 ( 4.725 -6.076 1.569) 7.855 6.532 ( -3.603 -4.183 1.314) 5.675 6.612 ( -4.543 -1.335 0.910) 4.822 6.862 ( -2.910 -0.794 0.438) 3.048 7.357 ( 2.992 -1.324 0.477) 3.306 7.481 ( 1.513 -4.057 -0.535) 4.363 7.564 ( -0.620 -0.961 2.238) 2.514 7.726 ( -2.344 -3.451 1.369) 4.391 7.864 ( -3.827 2.429 2.559) 5.205 7.895 ( 2.182 -0.259 2.003) 2.973 8.068 ( -8.173 -2.449 4.967) 9.872 8.121 ( 8.106 -1.683 3.450) 8.969 8.473 ( -5.699 3.294 0.558) 6.606 8.605 ( 0.350 2.413 -0.685) 2.533 8.950 ( -1.725 -1.631 -2.279) 3.291 9.129 ( -3.178 1.136 -4.225) 5.408 ======================= Grid point 103 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 17.301 -0.000 8.489) 19.271 1.736 ( 18.860 -0.000 9.301) 21.029 2.484 ( -5.434 0.000 -5.287) 7.582 2.509 ( -7.978 0.000 -7.694) 11.083 2.651 ( 0.320 0.000 -1.867) 1.894 2.842 ( -5.092 -0.000 1.226) 5.238 2.897 ( 1.649 -0.000 4.428) 4.725 2.986 ( 1.614 -0.000 5.530) 5.761 3.152 ( 18.530 0.000 4.811) 19.145 3.463 ( -5.336 -0.000 5.908) 7.961 3.563 ( -3.694 -0.000 2.050) 4.224 3.823 ( -1.066 -0.000 1.663) 1.976 4.176 ( -3.713 -0.000 1.202) 3.903 4.420 ( 7.437 0.000 1.330) 7.555 4.663 ( -1.189 0.000 -5.540) 5.666 4.818 ( -1.784 0.000 -0.904) 1.999 5.013 ( -7.040 -0.000 1.087) 7.124 5.210 ( 3.435 0.000 -4.788) 5.893 5.384 ( 3.679 0.000 -3.733) 5.241 5.589 ( -0.099 0.000 -7.786) 7.787 5.660 ( 2.065 0.000 -6.794) 7.101 5.804 ( 2.833 0.000 -3.231) 4.298 5.867 ( 0.070 0.000 -4.685) 4.686 6.079 ( 4.023 0.000 -3.290) 5.197 6.169 ( 2.048 -0.000 1.276) 2.413 6.371 ( 1.410 -0.000 2.968) 3.286 6.459 ( -0.899 -0.000 0.734) 1.160 6.472 ( -1.072 -0.000 1.810) 2.104 6.613 ( -3.367 -0.000 1.144) 3.556 6.863 ( -2.532 -0.000 -0.750) 2.641 7.366 ( 2.237 -0.000 2.536) 3.381 7.462 ( 3.002 -0.000 2.407) 3.847 7.565 ( -3.203 -0.000 -0.561) 3.251 7.736 ( -1.182 -0.000 2.964) 3.191 7.906 ( -4.576 -0.000 0.419) 4.595 7.932 ( 1.943 -0.000 2.841) 3.441 8.108 ( 6.506 -0.000 4.012) 7.643 8.201 ( -6.579 -0.000 6.471) 9.228 8.506 ( -3.762 -0.000 0.968) 3.884 8.606 ( 0.867 0.000 -1.347) 1.602 8.897 ( -2.031 0.000 -3.222) 3.809 9.064 ( -1.670 0.000 -5.156) 5.419 ======================= Grid point 108 (35/59) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 13.216 -8.850 0.000) 15.906 2.156 ( -8.850 13.216 -0.000) 15.906 2.280 ( 6.322 -8.768 0.000) 10.809 2.280 ( -8.768 6.322 0.000) 10.809 2.715 ( -0.211 -0.531 0.000) 0.571 2.715 ( -0.531 -0.211 0.000) 0.571 2.895 ( 0.224 -1.254 0.000) 1.274 2.895 ( -1.254 0.224 0.000) 1.274 3.253 ( 0.932 -0.018 0.000) 0.933 3.253 ( -0.018 0.932 0.000) 0.933 3.673 ( 1.835 -0.129 0.000) 1.839 3.673 ( -0.129 1.835 0.000) 1.839 4.420 ( 3.195 -10.563 0.000) 11.035 4.420 ( -10.563 3.195 -0.000) 11.035 4.702 ( 4.793 -6.346 0.000) 7.953 4.702 ( -6.346 4.793 -0.000) 7.953 5.037 ( 10.669 1.351 0.000) 10.754 5.037 ( 1.351 10.669 0.000) 10.754 5.607 ( 6.824 -4.870 0.000) 8.384 5.607 ( -4.870 6.824 -0.000) 8.384 5.773 ( 3.155 2.677 0.000) 4.137 5.773 ( 2.677 3.155 0.000) 4.137 5.877 ( 2.246 -0.125 0.000) 2.250 5.877 ( -0.125 2.246 -0.000) 2.250 6.294 ( 2.578 0.807 0.000) 2.701 6.294 ( 0.807 2.578 -0.000) 2.701 6.527 ( -1.285 -1.427 0.000) 1.920 6.527 ( -1.427 -1.285 0.000) 1.920 6.816 ( 1.115 -6.783 0.000) 6.874 6.816 ( -6.783 1.115 0.000) 6.874 7.458 ( -1.229 -2.534 0.000) 2.816 7.458 ( -2.534 -1.229 0.000) 2.816 7.663 ( -0.747 -3.019 0.000) 3.110 7.663 ( -3.019 -0.747 0.000) 3.110 7.921 ( -2.180 -8.017 0.000) 8.308 7.921 ( -8.017 -2.180 0.000) 8.308 8.089 ( 6.797 -5.804 0.000) 8.938 8.089 ( -5.804 6.797 -0.000) 8.938 8.422 ( 9.218 -0.411 0.000) 9.227 8.422 ( -0.411 9.218 -0.000) 9.227 9.062 ( 0.611 -3.980 0.000) 4.026 9.062 ( -3.980 0.611 0.000) 4.026 ======================= Grid point 110 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 16.309 -8.122 1.258) 18.263 2.095 ( 11.188 -11.499 1.756) 16.139 2.371 ( -7.328 8.853 0.838) 11.523 2.395 ( -6.436 5.311 1.395) 8.460 2.705 ( -2.321 1.099 -1.157) 2.816 2.724 ( -1.940 0.826 -1.904) 2.841 2.799 ( -3.696 -1.802 -4.615) 6.181 2.955 ( 1.130 -0.713 5.613) 5.770 3.244 ( -0.833 0.649 3.022) 3.202 3.336 ( 2.827 0.199 6.137) 6.760 3.587 ( 2.104 -1.663 -3.233) 4.200 3.796 ( 1.207 2.196 4.822) 5.434 4.246 ( 2.513 -11.386 0.930) 11.697 4.470 ( -5.866 2.534 -0.228) 6.394 4.664 ( 0.427 0.432 0.553) 0.822 4.740 ( -6.723 1.370 -2.498) 7.302 5.015 ( 9.888 -1.315 0.274) 9.979 5.213 ( -0.795 7.331 0.267) 7.379 5.530 ( 6.048 -1.690 -3.626) 7.252 5.642 ( -2.133 3.282 -5.957) 7.128 5.741 ( 2.875 6.466 -8.537) 11.088 5.826 ( 5.244 3.625 -1.973) 6.674 5.894 ( 2.116 1.466 -0.866) 2.716 5.953 ( -0.308 6.524 2.426) 6.967 6.254 ( 4.385 -0.805 -4.251) 6.161 6.297 ( 1.878 1.441 -3.603) 4.311 6.511 ( -3.006 -1.516 1.471) 3.674 6.553 ( -1.059 -0.639 3.580) 3.788 6.668 ( 3.109 -9.299 -0.798) 9.838 6.820 ( -4.985 0.150 -0.715) 5.039 7.400 ( -2.562 -3.996 0.302) 4.757 7.473 ( -3.161 -0.642 2.166) 3.885 7.601 ( -2.354 -4.767 -0.075) 5.317 7.690 ( -4.643 0.033 1.905) 5.019 7.839 ( -3.361 -6.179 4.096) 8.140 7.908 ( -8.584 -4.172 4.810) 10.688 8.035 ( 5.571 -3.239 2.447) 6.893 8.194 ( -2.975 4.952 1.329) 5.928 8.437 ( 8.598 1.405 1.304) 8.809 8.549 ( 0.789 6.579 0.224) 6.630 8.975 ( -0.375 -3.979 -2.860) 4.914 9.052 ( -4.380 1.281 -3.163) 5.553 ======================= Grid point 111 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 11.385 -5.907 1.924) 12.970 2.024 ( 13.031 -4.419 3.854) 14.289 2.377 ( -4.713 0.035 -4.840) 6.755 2.459 ( -2.956 -1.360 -5.064) 6.019 2.624 ( -3.731 2.884 -3.563) 5.911 2.729 ( -4.397 1.131 1.161) 4.686 2.854 ( -2.662 2.833 5.692) 6.892 3.032 ( 3.087 -0.953 6.122) 6.922 3.333 ( -2.852 1.220 6.004) 6.758 3.418 ( 6.302 1.017 2.627) 6.903 3.543 ( -1.030 -2.055 0.983) 2.500 3.856 ( 3.291 -1.628 2.942) 4.704 4.162 ( -0.006 -4.072 4.111) 5.786 4.466 ( -3.664 -0.345 -2.920) 4.698 4.655 ( -0.720 -0.425 -5.698) 5.759 4.720 ( -7.062 1.948 0.537) 7.345 5.001 ( 4.748 -1.047 0.061) 4.862 5.232 ( -0.178 0.594 -4.389) 4.432 5.457 ( 5.516 -0.129 -3.944) 6.782 5.577 ( 0.658 2.098 -7.615) 7.926 5.696 ( 4.531 2.656 -6.686) 8.502 5.845 ( 3.597 3.737 -4.429) 6.820 5.871 ( 4.008 0.616 -3.472) 5.339 6.098 ( 1.379 5.760 -0.158) 5.925 6.189 ( 2.766 1.130 -1.851) 3.515 6.278 ( 0.237 5.322 -2.667) 5.958 6.493 ( -2.960 -3.636 0.461) 4.711 6.551 ( 4.572 -5.412 2.697) 7.580 6.610 ( -0.061 -2.454 4.822) 5.411 6.819 ( -2.699 1.168 -1.151) 3.158 7.367 ( -4.155 -2.810 2.815) 5.752 7.488 ( -2.515 -1.782 1.715) 3.527 7.520 ( -5.061 -3.207 -1.334) 6.139 7.718 ( -3.286 -1.022 3.268) 4.746 7.838 ( -4.815 -2.081 3.075) 6.080 7.944 ( -6.580 -2.602 6.259) 9.447 8.045 ( 0.784 -1.490 2.625) 3.119 8.265 ( 1.246 1.752 1.722) 2.754 8.501 ( 7.051 2.328 3.069) 8.035 8.612 ( 2.008 2.406 -0.662) 3.203 8.879 ( -1.784 -2.350 -3.315) 4.438 9.020 ( -2.915 1.455 -3.561) 4.827 ======================= Grid point 112 (38/59) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 2.235 0.000 -2.121) 3.081 2.003 ( 1.864 0.000 -5.180) 5.505 2.306 ( 0.231 0.000 -0.740) 0.775 2.347 ( 1.741 0.000 -3.289) 3.721 2.636 ( -2.158 -0.000 -0.301) 2.179 2.790 ( -1.649 -0.000 4.280) 4.586 2.958 ( -2.611 -0.000 4.268) 5.003 3.098 ( 4.427 -0.000 2.915) 5.300 3.392 ( 3.672 0.000 -2.215) 4.288 3.474 ( -2.731 -0.000 6.022) 6.612 3.542 ( -2.923 -0.000 1.367) 3.227 3.870 ( 3.256 -0.000 1.505) 3.587 4.220 ( -0.207 -0.000 5.692) 5.696 4.388 ( -8.764 0.000 -5.426) 10.307 4.573 ( 3.139 0.000 -3.894) 5.002 4.742 ( -3.306 -0.000 0.064) 3.307 4.995 ( 0.372 -0.000 0.579) 0.688 5.156 ( -1.279 0.000 -5.383) 5.533 5.413 ( 5.316 0.000 -1.905) 5.647 5.491 ( 3.851 0.000 -5.226) 6.492 5.636 ( 3.861 0.000 -4.139) 5.661 5.776 ( -0.653 0.000 -5.390) 5.429 5.851 ( 8.310 0.000 -1.032) 8.374 6.074 ( 2.396 0.000 -4.085) 4.736 6.218 ( 1.142 -0.000 0.579) 1.280 6.362 ( -4.421 -0.000 0.864) 4.505 6.478 ( 0.362 -0.000 1.291) 1.341 6.516 ( 2.965 -0.000 1.411) 3.284 6.651 ( 2.599 -0.000 3.024) 3.987 6.806 ( -1.451 0.000 -1.373) 1.997 7.403 ( -6.159 -0.000 2.867) 6.793 7.454 ( -5.044 -0.000 0.420) 5.061 7.525 ( -1.172 -0.000 2.384) 2.657 7.756 ( -2.492 -0.000 2.488) 3.521 7.844 ( -4.300 -0.000 0.090) 4.301 8.001 ( -1.859 -0.000 3.490) 3.955 8.055 ( -5.655 -0.000 0.521) 5.679 8.302 ( 1.437 -0.000 1.552) 2.115 8.570 ( 7.948 -0.000 3.144) 8.547 8.614 ( 2.814 0.000 -0.874) 2.947 8.821 ( -2.807 0.000 -1.882) 3.380 8.994 ( -0.767 0.000 -1.434) 1.626 ======================= Grid point 118 (39/59) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( -2.355 -2.355 -7.477) 8.185 2.173 ( 0.442 0.442 -3.104) 3.166 2.388 ( 1.334 1.334 4.464) 4.846 2.416 ( 1.517 1.517 6.137) 6.501 2.530 ( -3.284 -3.284 -10.564) 11.540 2.690 ( 0.283 0.283 0.648) 0.762 2.804 ( 0.646 0.646 5.475) 5.551 3.074 ( 1.431 1.431 6.636) 6.938 3.276 ( -2.859 -2.859 7.183) 8.243 3.441 ( -0.364 -0.364 3.778) 3.813 3.567 ( 1.584 1.584 -2.181) 3.126 3.900 ( 1.969 1.969 3.754) 4.674 4.301 ( -5.815 -5.815 0.402) 8.234 4.336 ( -1.863 -1.863 0.042) 2.635 4.612 ( -2.898 -2.898 -4.275) 5.922 4.685 ( 0.439 0.439 0.048) 0.622 5.082 ( 2.722 2.722 -4.182) 5.684 5.205 ( -0.405 -0.405 -1.791) 1.880 5.529 ( 3.439 3.439 -5.468) 7.318 5.543 ( 1.610 1.610 -4.883) 5.388 5.708 ( 6.550 6.550 -6.650) 11.403 5.831 ( 2.547 2.547 -6.010) 7.007 5.932 ( 5.197 5.197 -1.214) 7.449 6.017 ( 5.331 5.331 2.622) 7.982 6.208 ( 1.019 1.019 -6.454) 6.612 6.249 ( 0.641 0.641 -3.176) 3.303 6.501 ( -2.464 -2.464 1.256) 3.704 6.616 ( -0.645 -0.645 5.184) 5.264 6.701 ( -0.319 -0.319 0.761) 0.885 6.744 ( -0.831 -0.831 -1.039) 1.569 7.352 ( -6.229 -6.229 3.707) 9.557 7.479 ( -3.037 -3.037 3.969) 5.847 7.501 ( -5.701 -5.701 -3.468) 8.777 7.685 ( -1.672 -1.672 2.497) 3.439 7.829 ( -6.141 -6.141 4.544) 9.801 7.898 ( -5.762 -5.762 7.006) 10.747 8.131 ( 0.421 0.421 0.711) 0.927 8.195 ( 2.812 2.812 2.582) 4.741 8.577 ( 4.747 4.747 0.576) 6.739 8.587 ( 4.091 4.091 1.757) 6.046 8.916 ( -1.386 -1.386 -3.967) 4.425 8.954 ( -1.501 -1.501 -2.152) 3.023 ======================= Grid point 119 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( -3.995 -1.890 -12.893) 13.629 2.006 ( -5.322 -6.109 -13.146) 15.443 2.367 ( 3.659 -1.277 0.216) 3.881 2.408 ( -0.045 -2.217 -0.017) 2.217 2.585 ( 1.001 2.752 6.249) 6.901 2.774 ( 1.620 2.940 5.343) 6.310 2.904 ( -1.800 0.938 4.864) 5.270 3.170 ( 5.461 1.291 3.077) 6.399 3.380 ( -2.409 -0.561 3.719) 4.466 3.415 ( -4.154 0.224 -3.535) 5.459 3.554 ( 0.390 -1.551 1.289) 2.054 3.942 ( 3.555 -1.116 1.423) 3.988 4.202 ( -5.860 -3.590 -0.197) 6.875 4.294 ( -4.488 -1.732 -3.254) 5.808 4.579 ( -1.438 0.265 2.206) 2.647 4.708 ( 0.694 1.213 1.516) 2.062 5.026 ( 2.054 -0.445 -4.076) 4.585 5.125 ( -3.086 -1.086 -6.183) 6.995 5.492 ( 4.744 0.024 -2.246) 5.248 5.531 ( 2.759 2.416 -2.413) 4.389 5.688 ( 5.394 2.718 -5.604) 8.240 5.762 ( -0.271 0.932 -5.842) 5.922 5.993 ( 12.202 3.332 0.079) 12.649 6.106 ( 3.223 1.340 -4.339) 5.568 6.169 ( -1.654 5.084 -0.681) 5.390 6.284 ( 2.765 5.838 1.242) 6.578 6.450 ( -2.263 -1.403 -1.835) 3.234 6.626 ( 1.025 -4.641 2.356) 5.304 6.711 ( 2.897 -0.997 2.106) 3.718 6.772 ( -0.778 2.120 1.283) 2.597 7.320 ( -9.352 -5.885 0.746) 11.075 7.404 ( -5.033 -3.236 3.791) 7.083 7.492 ( -4.099 -1.871 2.669) 5.237 7.703 ( -3.732 -0.055 1.772) 4.131 7.802 ( -4.814 -3.456 1.495) 6.111 7.904 ( -7.870 -4.510 3.715) 9.802 8.117 ( 4.192 -1.168 -0.523) 4.383 8.283 ( 0.537 3.259 1.322) 3.557 8.635 ( 4.062 2.398 -0.263) 4.724 8.665 ( 4.359 3.630 1.828) 5.960 8.833 ( 1.499 -4.071 -0.931) 4.437 8.953 ( -2.750 1.944 0.316) 3.383 ======================= Grid point 120 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -8.703 0.000 -17.471) 19.519 1.695 ( -10.053 0.000 -18.029) 20.642 2.393 ( -4.394 -0.000 1.344) 4.595 2.419 ( 3.268 -0.000 5.583) 6.469 2.692 ( 7.324 -0.000 5.893) 9.401 2.880 ( 2.311 -0.000 4.864) 5.385 2.942 ( -3.164 0.000 -1.763) 3.623 3.130 ( -8.932 0.000 -20.532) 22.391 3.183 ( 6.264 0.000 -3.062) 6.972 3.549 ( -1.254 -0.000 7.826) 7.925 3.587 ( -0.597 -0.000 4.885) 4.922 3.933 ( 4.063 0.000 -1.350) 4.281 4.182 ( -4.203 -0.000 1.410) 4.434 4.251 ( -5.397 -0.000 -1.715) 5.663 4.648 ( 4.495 -0.000 6.041) 7.530 4.747 ( -0.472 -0.000 2.147) 2.198 4.984 ( -2.365 -0.000 -0.283) 2.382 5.029 ( -4.392 0.000 -4.758) 6.476 5.467 ( 5.956 0.000 -0.793) 6.009 5.542 ( 3.450 -0.000 1.505) 3.764 5.636 ( 4.118 0.000 -4.037) 5.767 5.709 ( -1.336 0.000 -1.602) 2.086 6.018 ( -0.125 0.000 -5.262) 5.264 6.027 ( 13.986 0.000 -0.641) 14.001 6.209 ( -0.227 0.000 -1.635) 1.651 6.311 ( -1.879 -0.000 0.208) 1.890 6.519 ( 1.493 0.000 0.541) 1.588 6.572 ( 3.456 -0.000 1.970) 3.978 6.716 ( 3.735 0.000 0.203) 3.741 6.828 ( 0.136 -0.000 3.946) 3.949 7.239 ( -10.127 -0.000 -3.479) 10.708 7.460 ( -3.041 -0.000 2.563) 3.977 7.509 ( -4.381 -0.000 2.395) 4.993 7.737 ( -4.742 -0.000 2.302) 5.271 7.774 ( -4.098 0.000 -1.696) 4.435 7.896 ( -9.694 -0.000 1.863) 9.871 8.089 ( 4.170 0.000 -2.066) 4.654 8.324 ( 0.787 -0.000 1.468) 1.666 8.648 ( 3.338 0.000 0.302) 3.352 8.728 ( 3.913 0.000 -0.554) 3.952 8.798 ( 2.397 -0.000 3.228) 4.020 8.988 ( -1.151 -0.000 1.820) 2.154 ======================= Grid point 127 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -3.967 -3.967 -20.004) 20.776 1.647 ( -7.702 -7.702 -19.873) 22.662 2.334 ( -5.405 -5.405 -1.893) 7.874 2.451 ( 1.856 1.856 4.536) 5.241 2.779 ( 3.998 3.998 9.570) 11.115 2.861 ( 2.152 2.152 0.949) 3.187 2.945 ( -1.206 -1.206 3.889) 4.247 3.046 ( -4.636 -4.636 -25.026) 25.871 3.244 ( 4.569 4.569 -4.961) 8.147 3.519 ( 0.382 0.382 8.978) 8.995 3.592 ( -2.746 -2.746 6.037) 7.178 3.983 ( 1.756 1.756 -3.114) 3.982 4.146 ( -1.631 -1.631 4.291) 4.872 4.199 ( -2.759 -2.759 -0.746) 3.972 4.696 ( 0.736 0.736 10.310) 10.362 4.731 ( 0.846 0.846 -0.885) 1.488 4.967 ( -1.204 -1.204 -3.432) 3.831 4.991 ( -2.800 -2.800 -4.974) 6.357 5.539 ( 2.803 2.803 0.266) 3.974 5.547 ( 1.670 1.670 0.813) 2.497 5.671 ( 2.801 2.801 -5.094) 6.453 5.697 ( -1.248 -1.248 -1.250) 2.163 6.013 ( 0.381 0.381 -8.919) 8.935 6.160 ( 1.316 1.316 0.625) 1.964 6.174 ( 4.005 4.005 0.115) 5.665 6.389 ( 3.482 3.482 -2.187) 5.388 6.404 ( 6.987 6.987 2.666) 10.234 6.665 ( -0.761 -0.761 2.818) 3.017 6.751 ( 1.938 1.938 0.522) 2.791 6.825 ( -0.355 -0.355 3.827) 3.860 7.153 ( -7.785 -7.785 -3.412) 11.526 7.453 ( -3.158 -3.158 -0.429) 4.486 7.462 ( -2.248 -2.248 8.790) 9.347 7.672 ( -1.064 -1.064 -1.397) 2.054 7.746 ( -3.286 -3.286 0.202) 4.651 7.826 ( -7.248 -7.248 1.594) 10.373 8.125 ( 0.748 0.748 -2.641) 2.845 8.334 ( 2.652 2.652 1.240) 3.950 8.683 ( 2.575 2.575 0.070) 3.642 8.708 ( 1.273 1.273 0.733) 1.944 8.877 ( 0.251 0.251 1.902) 1.935 8.954 ( -0.055 -0.055 2.931) 2.932 ======================= Grid point 128 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -7.968 0.000 -23.169) 24.501 1.249 ( -9.383 0.000 -22.528) 24.404 2.126 ( -13.931 0.000 -23.398) 27.231 2.563 ( 1.585 -0.000 8.559) 8.705 2.644 ( -1.743 0.000 -13.551) 13.662 2.888 ( 5.970 -0.000 2.468) 6.460 2.953 ( -2.347 -0.000 0.508) 2.401 3.009 ( 2.099 -0.000 7.613) 7.897 3.171 ( 3.038 0.000 -8.129) 8.678 3.626 ( 0.596 -0.000 3.010) 3.069 3.641 ( -1.018 -0.000 4.135) 4.259 3.900 ( -0.139 0.000 -6.653) 6.655 4.224 ( 1.121 -0.000 5.194) 5.314 4.238 ( 0.056 -0.000 6.005) 6.005 4.685 ( -0.673 0.000 -5.394) 5.436 4.839 ( 2.343 -0.000 5.969) 6.413 4.919 ( -3.772 -0.000 -1.109) 3.931 4.943 ( -4.710 -0.000 3.246) 5.720 5.571 ( 5.902 -0.000 2.601) 6.449 5.616 ( 2.075 -0.000 2.954) 3.610 5.634 ( 1.739 0.000 -1.423) 2.246 5.687 ( -2.259 -0.000 2.289) 3.216 5.866 ( -3.963 0.000 -8.925) 9.765 6.165 ( 3.768 0.000 -0.376) 3.786 6.198 ( -0.610 -0.000 0.124) 0.623 6.404 ( 13.998 0.000 -0.050) 13.998 6.540 ( 1.165 0.000 0.275) 1.197 6.694 ( 6.014 -0.000 4.109) 7.283 6.783 ( 4.126 0.000 0.757) 4.195 6.870 ( -2.590 -0.000 3.659) 4.483 7.035 ( -10.015 -0.000 -3.323) 10.552 7.395 ( -2.076 0.000 -3.650) 4.199 7.503 ( 1.752 0.000 -3.116) 3.575 7.602 ( -5.218 0.000 -7.801) 9.385 7.751 ( -1.655 -0.000 2.949) 3.382 7.833 ( -11.459 -0.000 11.236) 16.049 8.079 ( 1.323 0.000 -4.129) 4.336 8.373 ( 1.775 -0.000 1.559) 2.363 8.711 ( 3.089 -0.000 1.313) 3.356 8.737 ( 0.273 -0.000 0.644) 0.700 8.901 ( 2.374 -0.000 2.604) 3.524 8.996 ( -1.562 -0.000 1.641) 2.266 ======================= Grid point 136 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -0.000 0.000 -26.262) 26.262 0.797 ( -0.000 0.000 -26.262) 26.262 1.451 ( -0.000 0.000 -44.984) 44.984 2.575 ( 0.000 -0.000 1.291) 1.291 2.714 ( 0.000 -0.000 9.962) 9.962 2.941 ( -0.000 0.000 -0.153) 0.153 2.941 ( -0.000 0.000 -0.153) 0.153 3.054 ( -0.000 0.000 -9.201) 9.201 3.120 ( 0.000 -0.000 2.679) 2.679 3.672 ( 0.000 -0.000 1.527) 1.527 3.672 ( 0.000 -0.000 1.527) 1.527 3.823 ( -0.000 0.000 -0.789) 0.789 4.322 ( 0.000 -0.000 4.075) 4.075 4.322 ( 0.000 -0.000 4.075) 4.075 4.551 ( -0.000 0.000 -10.103) 10.103 4.887 ( 0.000 -0.000 0.937) 0.937 4.887 ( 0.000 -0.000 0.937) 0.937 4.998 ( 0.000 -0.000 6.429) 6.429 5.617 ( -0.000 0.000 -0.815) 0.815 5.676 ( 0.000 -0.000 2.098) 2.098 5.677 ( -0.000 0.000 -8.826) 8.826 5.741 ( 0.000 -0.000 8.765) 8.765 5.741 ( 0.000 -0.000 8.765) 8.765 6.187 ( -0.000 0.000 -0.752) 0.752 6.187 ( -0.000 0.000 -0.752) 0.752 6.555 ( 0.000 -0.000 0.228) 0.228 6.555 ( 0.000 -0.000 0.228) 0.228 6.857 ( 0.000 -0.000 7.485) 7.485 6.863 ( 0.000 -0.000 1.721) 1.721 6.863 ( 0.000 -0.000 1.721) 1.721 6.865 ( -0.000 0.000 -3.739) 3.739 7.326 ( -0.000 0.000 -3.797) 3.797 7.419 ( -0.000 0.000 -10.048) 10.048 7.419 ( -0.000 0.000 -10.048) 10.048 7.783 ( 0.000 -0.000 2.700) 2.700 7.925 ( 0.000 -0.000 14.081) 14.081 8.022 ( -0.000 0.000 -4.593) 4.593 8.405 ( 0.000 -0.000 1.541) 1.541 8.761 ( 0.000 -0.000 1.521) 1.521 8.761 ( 0.000 -0.000 1.521) 1.521 8.944 ( 0.000 -0.000 1.929) 1.929 8.980 ( -0.000 0.000 -1.842) 1.842 ======================= Grid point 155 (45/59) ======================= q-point: ( 0.25 -0.75 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( -2.380 -2.380 0.000) 3.366 2.202 ( 2.380 2.380 0.000) 3.366 2.527 ( -3.980 -3.980 0.000) 5.629 2.527 ( 3.980 3.980 0.000) 5.629 2.555 ( -3.782 -3.782 0.000) 5.349 2.555 ( 3.782 3.782 0.000) 5.349 2.797 ( -4.646 -4.646 0.000) 6.570 2.797 ( 4.646 4.646 0.000) 6.570 3.621 ( -1.079 -1.079 -0.000) 1.525 3.621 ( 1.079 1.079 -0.000) 1.525 3.712 ( -2.452 -2.452 0.000) 3.468 3.712 ( 2.452 2.452 0.000) 3.468 4.488 ( -2.710 -2.710 0.000) 3.832 4.488 ( 2.710 2.710 0.000) 3.832 4.863 ( -5.975 -5.975 -0.000) 8.451 4.863 ( 5.975 5.975 -0.000) 8.451 4.892 ( -0.552 -0.552 0.000) 0.781 4.892 ( 0.552 0.552 0.000) 0.781 5.217 ( -1.420 -1.420 0.000) 2.009 5.217 ( 1.420 1.420 0.000) 2.009 5.673 ( -5.366 -5.366 0.000) 7.589 5.673 ( 5.366 5.366 0.000) 7.589 5.697 ( -1.361 -1.361 0.000) 1.924 5.697 ( 1.361 1.361 0.000) 1.924 6.151 ( -1.500 -1.500 0.000) 2.122 6.151 ( 1.500 1.500 0.000) 2.122 6.659 ( -0.510 -0.510 0.000) 0.722 6.659 ( 0.510 0.510 0.000) 0.722 6.717 ( -1.950 -1.950 0.000) 2.758 6.717 ( 1.950 1.950 0.000) 2.758 7.665 ( -0.630 -0.630 0.000) 0.891 7.665 ( 0.630 0.630 -0.000) 0.891 7.679 ( -1.006 -1.006 0.000) 1.422 7.679 ( 1.006 1.006 0.000) 1.422 8.222 ( -3.634 -3.634 0.000) 5.140 8.222 ( 3.634 3.634 0.000) 5.140 8.268 ( -1.970 -1.970 0.000) 2.786 8.268 ( 1.970 1.970 0.000) 2.786 8.333 ( -4.294 -4.294 0.000) 6.073 8.333 ( 4.294 4.294 0.000) 6.073 8.854 ( -0.979 -0.979 0.000) 1.384 8.854 ( 0.979 0.979 0.000) 1.384 ======================= Grid point 162 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 21.808 0.000 0.000) 21.808 1.569 ( 23.401 0.000 0.000) 23.401 2.496 ( -1.347 -0.000 -0.000) 1.347 2.627 ( -6.494 -0.000 -0.000) 6.494 2.698 ( 9.200 0.000 0.000) 9.200 2.830 ( -1.311 -0.000 -0.000) 1.311 2.864 ( -4.869 -0.000 -0.000) 4.869 2.930 ( -3.885 -0.000 -0.000) 3.885 3.047 ( 17.666 0.000 0.000) 17.666 3.344 ( -3.647 -0.000 -0.000) 3.647 3.537 ( -4.408 -0.000 -0.000) 4.408 3.790 ( -3.822 -0.000 -0.000) 3.822 4.173 ( -7.821 -0.000 -0.000) 7.821 4.394 ( 9.369 0.000 0.000) 9.369 4.753 ( 0.727 0.000 0.000) 0.727 4.802 ( 7.180 0.000 0.000) 7.180 4.978 ( -14.053 -0.000 -0.000) 14.053 5.289 ( 3.783 0.000 0.000) 3.783 5.458 ( 5.038 0.000 0.000) 5.038 5.754 ( -0.024 -0.000 -0.000) 0.024 5.829 ( 2.014 0.000 0.000) 2.014 5.831 ( 6.921 0.000 0.000) 6.921 5.973 ( 1.338 0.000 0.000) 1.338 6.114 ( -1.013 -0.000 -0.000) 1.013 6.195 ( 4.105 0.000 0.000) 4.105 6.303 ( 4.330 0.000 0.000) 4.330 6.429 ( -2.867 -0.000 -0.000) 2.867 6.454 ( -1.205 -0.000 -0.000) 1.205 6.598 ( -5.563 -0.000 -0.000) 5.563 6.850 ( -3.251 -0.000 -0.000) 3.251 7.362 ( 4.619 0.000 0.000) 4.619 7.425 ( 2.622 0.000 0.000) 2.622 7.563 ( -0.739 -0.000 -0.000) 0.739 7.681 ( -2.705 -0.000 -0.000) 2.705 7.862 ( -6.416 -0.000 -0.000) 6.416 7.879 ( 0.925 0.000 0.000) 0.925 8.003 ( -12.393 -0.000 -0.000) 12.393 8.081 ( 14.914 0.000 0.000) 14.914 8.497 ( -6.500 -0.000 -0.000) 6.500 8.627 ( 0.599 0.000 0.000) 0.599 8.953 ( -2.245 -0.000 -0.000) 2.245 9.171 ( -4.005 -0.000 -0.000) 4.005 ======================= Grid point 170 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 17.007 -9.116 0.000) 19.296 1.925 ( 19.143 -4.587 0.000) 19.685 2.444 ( -3.648 3.176 -0.000) 4.837 2.492 ( -7.290 5.046 -0.000) 8.867 2.722 ( -1.256 0.938 -0.000) 1.568 2.761 ( -4.698 1.903 -0.000) 5.069 2.837 ( -0.933 -2.050 0.000) 2.252 2.876 ( -3.132 -0.975 -0.000) 3.281 3.231 ( 0.567 -1.304 0.000) 1.422 3.275 ( -3.422 1.636 -0.000) 3.793 3.613 ( 12.352 0.035 0.000) 12.352 3.765 ( -0.471 -0.750 0.000) 0.886 4.107 ( -2.898 -5.702 0.000) 6.396 4.504 ( 2.806 1.292 0.000) 3.089 4.684 ( -6.332 2.481 -0.000) 6.801 4.784 ( -7.970 0.878 -0.000) 8.018 4.969 ( 11.306 -2.843 0.000) 11.658 5.297 ( -0.166 3.195 -0.000) 3.200 5.540 ( 5.575 -0.665 0.000) 5.614 5.732 ( -1.758 1.501 -0.000) 2.312 5.877 ( 4.350 0.454 0.000) 4.374 5.890 ( 6.016 4.306 0.000) 7.399 5.977 ( 2.394 4.065 -0.000) 4.718 6.017 ( 0.726 9.654 -0.000) 9.681 6.275 ( 6.356 -0.670 0.000) 6.391 6.354 ( 1.179 2.208 -0.000) 2.503 6.472 ( -2.029 -4.055 0.000) 4.534 6.495 ( 2.654 -4.467 0.000) 5.196 6.528 ( -3.373 -5.584 0.000) 6.524 6.810 ( -3.422 -0.819 -0.000) 3.519 7.373 ( -1.263 0.164 -0.000) 1.274 7.473 ( -5.209 0.026 -0.000) 5.209 7.521 ( -0.700 -3.512 0.000) 3.581 7.646 ( -6.880 -4.709 -0.000) 8.337 7.753 ( -6.328 -0.404 -0.000) 6.341 7.801 ( -10.948 -3.652 -0.000) 11.541 7.993 ( 6.777 -0.462 0.000) 6.793 8.235 ( 1.928 1.861 0.000) 2.680 8.453 ( 6.507 1.971 0.000) 6.799 8.620 ( 1.236 3.063 -0.000) 3.303 8.939 ( -1.962 -3.098 0.000) 3.667 9.094 ( -5.188 1.055 -0.000) 5.294 ======================= Grid point 171 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 17.107 0.000 2.581) 17.301 1.922 ( 18.718 0.000 3.936) 19.127 2.454 ( -4.222 0.000 -2.531) 4.923 2.512 ( -4.516 0.000 -2.307) 5.071 2.700 ( -1.886 0.000 -4.714) 5.077 2.754 ( -4.008 0.000 -1.981) 4.470 2.803 ( -5.917 -0.000 1.668) 6.147 2.928 ( 0.774 -0.000 5.972) 6.021 3.257 ( -4.116 -0.000 4.722) 6.264 3.351 ( 0.748 -0.000 6.872) 6.913 3.569 ( 11.001 0.000 -4.840) 12.019 3.789 ( 2.559 -0.000 3.654) 4.461 4.083 ( -4.714 -0.000 2.241) 5.219 4.501 ( 3.566 0.000 -1.646) 3.928 4.718 ( -8.650 -0.000 1.036) 8.712 4.744 ( -5.050 0.000 -5.136) 7.203 4.968 ( 8.051 0.000 2.318) 8.378 5.298 ( 0.304 0.000 -2.886) 2.902 5.510 ( 5.180 0.000 -3.058) 6.016 5.698 ( -0.431 0.000 -5.591) 5.607 5.822 ( 4.576 0.000 -7.276) 8.595 5.905 ( 5.711 0.000 -2.055) 6.070 5.965 ( 3.148 0.000 -4.476) 5.472 6.158 ( 2.166 -0.000 2.770) 3.516 6.223 ( 4.522 0.000 -4.351) 6.275 6.363 ( 0.050 0.000 -1.890) 1.891 6.426 ( 0.700 -0.000 3.040) 3.119 6.462 ( 1.940 -0.000 1.180) 2.271 6.528 ( -3.637 -0.000 2.987) 4.706 6.818 ( -2.451 -0.000 1.502) 2.874 7.361 ( -2.674 0.000 -3.022) 4.035 7.447 ( -1.583 -0.000 1.573) 2.232 7.515 ( -5.364 -0.000 -1.058) 5.467 7.636 ( -5.341 -0.000 4.458) 6.957 7.793 ( -6.747 -0.000 3.457) 7.581 7.812 ( -11.078 -0.000 5.859) 12.532 8.005 ( 5.511 0.000 1.759) 5.785 8.256 ( 3.961 0.000 1.091) 4.108 8.483 ( 6.078 0.000 1.724) 6.318 8.639 ( 1.578 0.000 -0.412) 1.631 8.899 ( -2.901 0.000 -2.090) 3.576 9.081 ( -4.500 0.000 -2.815) 5.308 ======================= Grid point 177 (49/59) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 7.053 -1.014 0.000) 7.126 2.242 ( -1.014 7.053 -0.000) 7.126 2.260 ( 3.255 -2.109 0.000) 3.878 2.260 ( -2.109 3.255 0.000) 3.878 2.701 ( -0.422 -0.565 0.000) 0.706 2.701 ( -0.565 -0.422 0.000) 0.706 2.858 ( -1.784 -1.814 0.000) 2.544 2.858 ( -1.814 -1.784 0.000) 2.544 3.227 ( -2.756 -2.772 0.000) 3.909 3.227 ( -2.772 -2.756 0.000) 3.909 3.737 ( 3.816 3.238 0.000) 5.005 3.737 ( 3.238 3.816 0.000) 5.005 4.311 ( 6.490 -12.865 0.000) 14.409 4.311 ( -12.865 6.490 -0.000) 14.409 4.687 ( 1.594 -3.338 0.000) 3.699 4.687 ( -3.338 1.594 -0.000) 3.699 5.178 ( 7.341 -0.674 0.000) 7.372 5.178 ( -0.674 7.341 0.000) 7.372 5.648 ( 5.076 -2.143 0.000) 5.510 5.648 ( -2.143 5.076 -0.000) 5.510 5.914 ( 5.839 5.460 0.000) 7.994 5.914 ( 5.460 5.839 0.000) 7.994 5.939 ( 4.874 3.255 0.000) 5.861 5.939 ( 3.255 4.874 0.000) 5.861 6.352 ( 2.173 1.299 0.000) 2.531 6.352 ( 1.299 2.173 0.000) 2.531 6.466 ( -2.618 -2.639 0.000) 3.717 6.466 ( -2.639 -2.618 0.000) 3.717 6.723 ( 1.206 -6.543 0.000) 6.654 6.723 ( -6.543 1.206 0.000) 6.654 7.377 ( -2.991 -3.766 0.000) 4.810 7.377 ( -3.766 -2.991 0.000) 4.810 7.589 ( -3.160 -4.437 0.000) 5.448 7.589 ( -4.437 -3.160 0.000) 5.448 7.732 ( -6.028 -6.880 0.000) 9.147 7.732 ( -6.880 -6.028 0.000) 9.147 8.130 ( 6.334 -1.965 0.000) 6.632 8.130 ( -1.965 6.334 0.000) 6.632 8.562 ( 7.857 1.504 0.000) 8.000 8.562 ( 1.504 7.857 -0.000) 8.000 8.997 ( 0.168 -5.400 0.000) 5.403 8.997 ( -5.400 0.168 0.000) 5.403 ======================= Grid point 179 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 10.195 -5.219 -2.553) 11.735 2.183 ( 12.111 -2.731 0.595) 12.429 2.366 ( -3.759 3.086 -1.666) 5.141 2.419 ( -3.666 5.713 3.380) 7.583 2.658 ( -2.777 -1.210 -7.653) 8.231 2.699 ( -2.541 1.434 -2.083) 3.585 2.745 ( -1.614 -0.683 1.083) 2.060 2.950 ( 0.340 -1.376 8.500) 8.617 3.165 ( -7.061 -2.205 3.041) 7.998 3.314 ( -4.128 -1.221 9.569) 10.493 3.694 ( 7.442 3.771 -6.355) 10.487 3.866 ( 4.463 2.238 3.713) 6.222 4.135 ( 4.126 -10.111 1.967) 11.096 4.407 ( -11.166 5.314 -2.104) 12.544 4.625 ( -2.370 -2.659 -1.048) 3.713 4.696 ( -2.071 0.621 -1.306) 2.526 5.127 ( 8.838 -1.886 -1.446) 9.152 5.262 ( -1.965 3.191 -2.313) 4.404 5.594 ( 4.785 -1.067 -3.186) 5.847 5.669 ( -1.202 2.438 -4.363) 5.141 5.883 ( 5.830 2.609 -6.899) 9.401 5.968 ( 3.153 3.927 -5.071) 7.147 6.000 ( 9.069 3.572 -0.502) 9.760 6.096 ( 2.661 9.398 2.840) 10.172 6.289 ( 1.673 -1.194 -4.739) 5.166 6.330 ( -1.364 1.061 -4.641) 4.952 6.441 ( -1.244 -1.670 2.085) 2.947 6.512 ( -1.255 -2.264 5.188) 5.798 6.610 ( 6.574 -6.576 1.949) 9.500 6.767 ( -3.901 1.978 1.304) 4.564 7.287 ( -6.382 -1.629 -3.417) 7.420 7.395 ( -5.490 -0.809 2.483) 6.079 7.458 ( -7.226 -6.135 -2.383) 9.773 7.589 ( -5.556 -4.318 5.532) 8.951 7.695 ( -5.627 -2.480 4.561) 7.656 7.724 ( -5.582 -2.509 5.254) 8.066 8.109 ( 6.600 -0.653 0.453) 6.647 8.231 ( -0.885 4.073 1.733) 4.514 8.600 ( 8.645 2.453 1.210) 9.067 8.647 ( 2.506 3.267 0.107) 4.118 8.899 ( -0.909 -4.792 -2.076) 5.301 8.994 ( -5.910 1.089 -1.846) 6.287 ======================= Grid point 180 (51/59) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 5.368 0.000 -5.521) 7.701 2.136 ( 2.867 0.000 -7.408) 7.943 2.330 ( 1.245 0.000 -0.869) 1.518 2.451 ( 2.515 0.000 -4.802) 5.420 2.571 ( -6.092 -0.000 -0.851) 6.152 2.712 ( 0.707 -0.000 3.937) 4.000 2.823 ( -3.681 -0.000 6.640) 7.592 3.069 ( 3.070 -0.000 8.957) 9.468 3.248 ( -6.600 -0.000 9.107) 11.247 3.425 ( -4.445 -0.000 5.000) 6.690 3.625 ( 8.756 0.000 -7.557) 11.567 3.903 ( 4.671 0.000 1.475) 4.898 4.127 ( -0.599 -0.000 5.361) 5.394 4.359 ( -8.459 0.000 -6.963) 10.957 4.596 ( -7.202 -0.000 -1.985) 7.470 4.692 ( 1.713 -0.000 1.116) 2.045 5.079 ( 6.010 0.000 -3.307) 6.859 5.216 ( -2.233 0.000 -6.046) 6.445 5.536 ( 4.993 0.000 -3.500) 6.097 5.612 ( 1.000 0.000 -5.308) 5.401 5.798 ( 6.204 0.000 -6.749) 9.167 5.882 ( 0.247 0.000 -8.874) 8.877 6.015 ( 11.184 0.000 -0.436) 11.192 6.186 ( 2.058 0.000 -3.226) 3.826 6.252 ( 4.249 0.000 -1.244) 4.428 6.293 ( -3.398 -0.000 -0.760) 3.482 6.460 ( 1.077 -0.000 2.476) 2.700 6.517 ( 0.814 -0.000 2.482) 2.612 6.638 ( 4.804 -0.000 5.450) 7.265 6.798 ( -2.111 -0.000 -0.315) 2.134 7.244 ( -9.132 -0.000 0.784) 9.166 7.372 ( -7.783 -0.000 -1.535) 7.933 7.435 ( -5.281 -0.000 2.928) 6.038 7.641 ( -5.219 -0.000 5.272) 7.418 7.756 ( -4.442 -0.000 2.956) 5.335 7.781 ( -7.414 -0.000 6.913) 10.137 8.111 ( 5.528 0.000 0.239) 5.533 8.288 ( 0.785 -0.000 1.722) 1.892 8.651 ( 6.147 0.000 1.264) 6.275 8.674 ( 6.145 0.000 1.318) 6.285 8.817 ( -2.554 0.000 -2.968) 3.916 8.977 ( -4.635 -0.000 -1.465) 4.861 ======================= Grid point 187 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 0.773 0.773 -11.841) 11.891 2.141 ( -2.061 -2.061 -12.156) 12.500 2.361 ( -3.088 -3.088 -1.232) 4.537 2.478 ( 1.416 1.416 2.802) 3.444 2.523 ( 3.234 3.234 -2.831) 5.378 2.711 ( 1.236 1.236 5.659) 5.923 2.789 ( -1.664 -1.664 5.990) 6.436 3.108 ( 0.932 0.932 11.089) 11.167 3.181 ( -3.144 -3.144 10.511) 11.413 3.382 ( -2.353 -2.353 4.908) 5.930 3.696 ( 5.732 5.732 -8.918) 12.052 3.954 ( 2.025 2.025 2.353) 3.706 4.129 ( -5.773 -5.773 -2.379) 8.504 4.280 ( -2.379 -2.379 -0.961) 3.499 4.528 ( -2.298 -2.298 -2.052) 3.843 4.711 ( 1.142 1.142 1.740) 2.374 5.146 ( 1.555 1.555 -6.298) 6.671 5.181 ( -0.747 -0.747 -5.611) 5.710 5.596 ( 1.515 1.515 -3.601) 4.191 5.598 ( 1.368 1.368 -3.681) 4.158 5.856 ( 3.746 3.746 -7.132) 8.885 5.878 ( 0.439 0.439 -9.651) 9.671 6.140 ( 2.148 2.148 0.342) 3.057 6.155 ( 5.487 5.487 0.237) 7.764 6.235 ( 2.950 2.950 -4.898) 6.434 6.316 ( 4.305 4.305 2.678) 6.651 6.453 ( -0.010 -0.010 -0.842) 0.842 6.564 ( -2.382 -2.382 4.161) 5.354 6.728 ( 1.427 1.427 2.530) 3.236 6.735 ( 0.294 0.294 1.301) 1.365 7.152 ( -7.018 -7.018 0.486) 9.936 7.312 ( -6.397 -6.397 -1.193) 9.124 7.384 ( -3.036 -3.036 3.960) 5.841 7.598 ( -3.698 -3.698 5.200) 7.375 7.708 ( -1.730 -1.730 3.832) 4.547 7.744 ( -3.887 -3.887 5.462) 7.749 8.161 ( 1.238 1.238 -0.503) 1.822 8.292 ( 3.123 3.123 2.459) 5.056 8.696 ( 3.304 3.304 0.657) 4.718 8.701 ( 3.578 3.578 -0.345) 5.072 8.868 ( -1.842 -1.842 -1.539) 3.025 8.890 ( -2.761 -2.761 -0.019) 3.905 ======================= Grid point 188 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -2.003 0.000 -17.621) 17.734 1.870 ( -4.110 0.000 -18.961) 19.401 2.311 ( -4.944 -0.000 -0.796) 5.008 2.443 ( 2.895 0.000 -1.610) 3.313 2.661 ( 4.814 -0.000 9.643) 10.778 2.822 ( 1.301 -0.000 6.246) 6.380 2.859 ( -3.039 -0.000 5.296) 6.107 3.264 ( 5.055 -0.000 4.572) 6.816 3.345 ( -1.464 0.000 -0.586) 1.577 3.361 ( -3.170 -0.000 6.543) 7.270 3.549 ( -0.066 0.000 -10.845) 10.845 3.996 ( 4.662 -0.000 2.208) 5.158 4.085 ( -5.183 -0.000 1.823) 5.494 4.212 ( -4.867 0.000 -4.057) 6.336 4.557 ( -1.155 -0.000 7.143) 7.235 4.744 ( 1.979 -0.000 0.860) 2.158 5.045 ( 1.027 0.000 -7.146) 7.219 5.072 ( -2.476 0.000 -7.768) 8.153 5.558 ( 3.541 0.000 -1.850) 3.995 5.580 ( 1.064 0.000 -1.632) 1.949 5.747 ( -1.394 0.000 -6.998) 7.136 5.780 ( 3.784 0.000 -6.630) 7.634 6.131 ( 3.965 0.000 -2.789) 4.848 6.170 ( 0.801 0.000 -0.906) 1.209 6.228 ( -0.662 0.000 -5.444) 5.484 6.369 ( 11.953 0.000 2.063) 12.130 6.520 ( 0.385 -0.000 1.334) 1.388 6.558 ( 0.561 -0.000 4.319) 4.355 6.758 ( 3.088 -0.000 1.923) 3.638 6.777 ( -0.245 -0.000 1.681) 1.698 7.112 ( -10.719 -0.000 0.505) 10.731 7.297 ( -4.851 -0.000 6.932) 8.460 7.411 ( -3.839 -0.000 2.551) 4.609 7.640 ( -2.830 -0.000 3.860) 4.786 7.735 ( -2.577 -0.000 0.322) 2.597 7.754 ( -5.173 -0.000 1.350) 5.346 8.157 ( 1.701 0.000 -1.157) 2.057 8.346 ( 3.176 0.000 1.109) 3.364 8.700 ( 3.536 0.000 -0.796) 3.624 8.746 ( -1.097 0.000 -1.924) 2.215 8.823 ( 4.399 -0.000 2.891) 5.264 8.915 ( -4.115 -0.000 2.636) 4.887 ======================= Grid point 196 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -0.000 0.000 -22.671) 22.671 1.525 ( -0.000 0.000 -22.671) 22.671 2.235 ( -0.000 0.000 -5.069) 5.069 2.481 ( 0.000 -0.000 4.021) 4.021 2.867 ( 0.000 -0.000 11.341) 11.341 2.901 ( 0.000 -0.000 3.450) 3.450 2.901 ( 0.000 -0.000 3.450) 3.450 2.967 ( -0.000 0.000 -28.662) 28.662 3.345 ( -0.000 0.000 -10.418) 10.418 3.523 ( 0.000 -0.000 10.157) 10.157 3.523 ( 0.000 -0.000 10.157) 10.157 4.038 ( -0.000 0.000 -9.588) 9.588 4.127 ( 0.000 -0.000 6.999) 6.999 4.127 ( 0.000 -0.000 6.999) 6.999 4.706 ( 0.000 -0.000 11.890) 11.890 4.748 ( -0.000 0.000 -2.751) 2.751 4.946 ( -0.000 0.000 -5.840) 5.840 4.946 ( -0.000 0.000 -5.840) 5.840 5.587 ( 0.000 -0.000 1.483) 1.483 5.587 ( 0.000 -0.000 1.483) 1.483 5.659 ( -0.000 0.000 -2.532) 2.532 5.713 ( -0.000 0.000 -5.670) 5.670 6.023 ( -0.000 0.000 -13.596) 13.596 6.179 ( 0.000 -0.000 0.853) 0.853 6.179 ( 0.000 -0.000 0.853) 0.853 6.536 ( 0.000 -0.000 1.065) 1.065 6.536 ( 0.000 -0.000 1.065) 1.065 6.640 ( 0.000 -0.000 7.138) 7.138 6.811 ( 0.000 -0.000 1.850) 1.850 6.811 ( 0.000 -0.000 1.850) 1.850 6.987 ( -0.000 0.000 -3.378) 3.378 7.397 ( -0.000 0.000 -0.284) 0.284 7.442 ( 0.000 -0.000 15.875) 15.875 7.673 ( -0.000 0.000 -5.373) 5.373 7.673 ( -0.000 0.000 -5.373) 5.373 7.682 ( 0.000 -0.000 3.910) 3.910 8.139 ( -0.000 0.000 -2.677) 2.677 8.385 ( 0.000 -0.000 0.433) 0.433 8.724 ( 0.000 -0.000 0.165) 0.165 8.724 ( 0.000 -0.000 0.165) 0.165 8.878 ( 0.000 -0.000 2.257) 2.257 8.949 ( 0.000 -0.000 3.851) 3.851 ======================= Grid point 240 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 14.523 0.000 0.000) 14.523 2.150 ( 14.660 0.000 0.000) 14.660 2.426 ( -3.269 -0.000 -0.000) 3.269 2.438 ( -5.466 -0.000 -0.000) 5.466 2.703 ( -2.001 -0.000 -0.000) 2.001 2.726 ( -1.801 -0.000 -0.000) 1.801 2.775 ( -1.960 -0.000 -0.000) 1.960 2.849 ( -0.965 -0.000 -0.000) 0.965 3.130 ( -7.778 -0.000 -0.000) 7.778 3.201 ( -7.968 -0.000 -0.000) 7.968 3.779 ( 4.620 0.000 0.000) 4.620 3.892 ( 16.879 0.000 0.000) 16.879 3.999 ( -3.016 -0.000 -0.000) 3.016 4.495 ( -15.075 -0.000 -0.000) 15.075 4.581 ( 3.182 0.000 0.000) 3.182 4.719 ( -4.534 -0.000 -0.000) 4.534 5.118 ( 10.764 0.000 0.000) 10.764 5.310 ( -1.323 -0.000 -0.000) 1.323 5.606 ( 4.400 0.000 0.000) 4.400 5.718 ( -1.979 -0.000 -0.000) 1.979 5.963 ( 6.436 0.000 0.000) 6.436 6.031 ( 7.757 0.000 0.000) 7.757 6.060 ( 4.549 0.000 0.000) 4.549 6.155 ( 2.645 0.000 0.000) 2.645 6.330 ( -3.772 -0.000 -0.000) 3.772 6.359 ( 5.623 0.000 0.000) 5.623 6.393 ( -6.227 -0.000 -0.000) 6.227 6.466 ( 0.680 0.000 0.000) 0.680 6.522 ( 8.419 0.000 0.000) 8.419 6.766 ( -2.371 -0.000 -0.000) 2.371 7.356 ( -6.982 -0.000 -0.000) 6.982 7.362 ( -4.327 -0.000 -0.000) 4.327 7.438 ( -7.634 -0.000 -0.000) 7.634 7.454 ( -10.508 -0.000 -0.000) 10.508 7.622 ( -4.250 -0.000 -0.000) 4.250 7.688 ( -5.385 -0.000 -0.000) 5.385 8.102 ( 7.629 0.000 0.000) 7.629 8.249 ( -1.144 -0.000 -0.000) 1.144 8.612 ( 10.233 0.000 0.000) 10.233 8.670 ( 2.441 0.000 0.000) 2.441 8.874 ( -2.520 -0.000 -0.000) 2.520 9.017 ( -6.426 -0.000 -0.000) 6.426 ======================= Grid point 247 (56/59) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 4.115 -0.375 0.000) 4.133 2.289 ( -0.375 4.115 0.000) 4.133 2.340 ( 4.805 -0.437 0.000) 4.824 2.340 ( -0.437 4.805 0.000) 4.824 2.696 ( 0.364 0.207 0.000) 0.419 2.696 ( 0.207 0.364 0.000) 0.419 2.809 ( -0.678 -1.078 0.000) 1.273 2.809 ( -1.078 -0.678 0.000) 1.273 3.094 ( -5.427 -5.757 0.000) 7.912 3.094 ( -5.757 -5.427 0.000) 7.912 3.868 ( 5.890 3.990 0.000) 7.114 3.868 ( 3.990 5.890 0.000) 7.114 4.226 ( 3.747 -9.605 0.000) 10.310 4.226 ( -9.605 3.747 0.000) 10.310 4.647 ( -0.743 -2.005 0.000) 2.138 4.647 ( -2.005 -0.743 0.000) 2.138 5.252 ( 4.641 -0.961 0.000) 4.739 5.252 ( -0.961 4.641 0.000) 4.739 5.672 ( 2.227 -1.763 0.000) 2.840 5.672 ( -1.763 2.227 -0.000) 2.840 6.053 ( 5.199 4.243 0.000) 6.710 6.053 ( 4.243 5.199 0.000) 6.710 6.122 ( 6.116 5.072 0.000) 7.945 6.122 ( 5.072 6.116 0.000) 7.945 6.323 ( -3.371 -4.281 0.000) 5.449 6.323 ( -4.281 -3.371 0.000) 5.449 6.440 ( 1.902 0.735 0.000) 2.039 6.440 ( 0.735 1.902 0.000) 2.039 6.690 ( 5.291 -4.136 0.000) 6.715 6.690 ( -4.136 5.291 -0.000) 6.715 7.281 ( -2.567 -2.906 0.000) 3.878 7.281 ( -2.906 -2.567 0.000) 3.878 7.391 ( -7.892 -7.968 0.000) 11.215 7.391 ( -7.968 -7.892 0.000) 11.215 7.622 ( -0.387 -2.863 0.000) 2.889 7.622 ( -2.863 -0.387 -0.000) 2.889 8.202 ( 3.097 1.445 0.000) 3.417 8.202 ( 1.445 3.097 0.000) 3.417 8.690 ( 3.929 3.851 0.000) 5.502 8.690 ( 3.851 3.929 0.000) 5.502 8.910 ( 0.273 -6.544 0.000) 6.549 8.910 ( -6.544 0.273 -0.000) 6.549 ======================= Grid point 249 (57/59) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 7.049 0.000 -5.907) 9.197 2.282 ( 2.232 0.000 -5.944) 6.349 2.353 ( -1.454 0.000 -1.823) 2.332 2.420 ( -1.533 -0.000 4.781) 5.020 2.641 ( 2.840 0.000 -5.330) 6.039 2.693 ( -2.074 -0.000 0.455) 2.124 2.729 ( 1.221 0.000 -4.132) 4.309 2.938 ( -0.093 -0.000 10.619) 10.619 3.016 ( -8.324 -0.000 6.424) 10.515 3.229 ( -4.290 -0.000 12.231) 12.962 3.855 ( 9.290 0.000 -3.769) 10.025 3.964 ( 2.122 0.000 -0.887) 2.300 4.081 ( 1.168 0.000 -0.499) 1.270 4.283 ( -9.299 -0.000 -0.494) 9.312 4.568 ( -2.123 0.000 -4.594) 5.061 4.683 ( -0.180 -0.000 2.518) 2.525 5.218 ( 4.782 0.000 -3.162) 5.733 5.263 ( -1.277 0.000 -3.681) 3.896 5.639 ( 2.503 0.000 -2.318) 3.412 5.667 ( -1.206 0.000 -2.654) 2.916 5.995 ( 5.866 0.000 -7.339) 9.395 6.037 ( 2.013 0.000 -9.723) 9.929 6.156 ( 5.736 0.000 -0.548) 5.763 6.203 ( -1.068 -0.000 -0.225) 1.091 6.283 ( 1.854 -0.000 1.266) 2.245 6.315 ( -0.534 -0.000 2.748) 2.799 6.455 ( 2.524 -0.000 1.508) 2.940 6.482 ( 0.076 -0.000 1.986) 1.987 6.667 ( 7.020 0.000 2.111) 7.331 6.749 ( -2.068 -0.000 1.589) 2.609 7.166 ( -8.271 0.000 -8.439) 11.817 7.262 ( -6.981 -0.000 -0.119) 6.982 7.308 ( -5.333 -0.000 2.867) 6.055 7.457 ( -5.018 -0.000 8.843) 10.167 7.633 ( -0.948 -0.000 4.296) 4.399 7.651 ( -2.953 -0.000 3.359) 4.473 8.182 ( 3.074 0.000 -1.297) 3.336 8.274 ( 1.902 -0.000 3.327) 3.832 8.716 ( 4.441 0.000 -0.108) 4.442 8.746 ( 5.455 0.000 1.472) 5.650 8.827 ( -1.399 0.000 -2.166) 2.579 8.906 ( -6.981 -0.000 -1.041) 7.058 ======================= Grid point 257 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( -0.000 0.000 -15.699) 15.699 2.103 ( -0.000 0.000 -15.699) 15.699 2.283 ( -0.000 0.000 -1.206) 1.206 2.499 ( 0.000 -0.000 1.488) 1.488 2.612 ( -0.000 0.000 -1.842) 1.842 2.736 ( 0.000 -0.000 6.366) 6.366 2.736 ( 0.000 -0.000 6.366) 6.366 3.126 ( 0.000 -0.000 13.943) 13.943 3.126 ( 0.000 -0.000 13.943) 13.943 3.340 ( 0.000 -0.000 4.887) 4.887 3.828 ( -0.000 0.000 -16.820) 16.820 4.000 ( 0.000 -0.000 2.068) 2.068 4.000 ( 0.000 -0.000 2.068) 2.068 4.225 ( -0.000 0.000 -2.130) 2.130 4.493 ( -0.000 0.000 -0.901) 0.901 4.733 ( 0.000 -0.000 2.878) 2.878 5.170 ( -0.000 0.000 -7.188) 7.188 5.170 ( -0.000 0.000 -7.188) 7.188 5.619 ( -0.000 0.000 -2.764) 2.764 5.619 ( -0.000 0.000 -2.764) 2.764 5.877 ( -0.000 0.000 -11.446) 11.446 5.924 ( -0.000 0.000 -8.155) 8.155 6.166 ( -0.000 0.000 -0.602) 0.602 6.166 ( -0.000 0.000 -0.602) 0.602 6.342 ( -0.000 0.000 -3.730) 3.730 6.424 ( 0.000 -0.000 7.731) 7.731 6.499 ( 0.000 -0.000 1.363) 1.363 6.499 ( 0.000 -0.000 1.363) 1.363 6.755 ( 0.000 -0.000 1.833) 1.833 6.755 ( 0.000 -0.000 1.833) 1.833 6.995 ( -0.000 0.000 -1.616) 1.616 7.204 ( 0.000 -0.000 0.607) 0.607 7.329 ( 0.000 -0.000 4.189) 4.189 7.537 ( 0.000 -0.000 6.727) 6.727 7.686 ( 0.000 -0.000 3.592) 3.592 7.686 ( 0.000 -0.000 3.592) 3.592 8.183 ( -0.000 0.000 -0.956) 0.956 8.345 ( 0.000 -0.000 2.781) 2.781 8.776 ( -0.000 0.000 -3.035) 3.035 8.776 ( -0.000 0.000 -3.035) 3.035 8.813 ( 0.000 -0.000 3.749) 3.749 8.820 ( 0.000 -0.000 1.776) 1.776 ======================= Grid point 318 (59/59) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 0.000 -0.000 0.000) 0.000 2.340 ( 0.000 -0.000 0.000) 0.000 2.353 ( -0.000 0.000 -3.887) 3.887 2.353 ( 0.000 -0.000 3.887) 3.887 2.705 ( -0.000 0.000 -0.000) 0.000 2.705 ( -0.000 0.000 -0.000) 0.000 2.822 ( 0.000 -0.000 0.000) 0.000 2.822 ( 0.000 -0.000 0.000) 0.000 2.971 ( -0.000 0.000 -15.846) 15.846 2.971 ( 0.000 -0.000 15.846) 15.846 3.973 ( 0.000 -0.000 0.000) 0.000 3.973 ( 0.000 -0.000 0.000) 0.000 4.155 ( -0.000 0.000 -6.692) 6.692 4.155 ( 0.000 -0.000 6.692) 6.692 4.626 ( -0.000 0.000 -4.402) 4.402 4.626 ( 0.000 -0.000 4.402) 4.402 5.281 ( 0.000 -0.000 0.000) 0.000 5.281 ( 0.000 -0.000 0.000) 0.000 5.673 ( 0.000 -0.000 0.000) 0.000 5.673 ( 0.000 -0.000 0.000) 0.000 6.174 ( -0.000 0.000 -7.058) 7.058 6.174 ( 0.000 -0.000 7.058) 7.058 6.202 ( 0.000 -0.000 0.000) 0.000 6.202 ( 0.000 -0.000 0.000) 0.000 6.218 ( -0.000 0.000 -7.665) 7.665 6.218 ( 0.000 -0.000 7.665) 7.665 6.470 ( 0.000 -0.000 0.000) 0.000 6.470 ( 0.000 -0.000 0.000) 0.000 6.721 ( 0.000 -0.000 0.000) 0.000 6.721 ( 0.000 -0.000 0.000) 0.000 7.217 ( -0.000 0.000 -3.422) 3.422 7.217 ( 0.000 -0.000 3.422) 3.422 7.263 ( -0.000 0.000 -10.333) 10.333 7.263 ( 0.000 -0.000 10.333) 10.333 7.599 ( 0.000 -0.000 0.000) 0.000 7.599 ( 0.000 -0.000 0.000) 0.000 8.240 ( -0.000 0.000 -3.245) 3.245 8.240 ( 0.000 -0.000 3.245) 3.245 8.776 ( -0.000 0.000 -0.784) 0.784 8.776 ( 0.000 -0.000 0.784) 0.784 8.833 ( 0.000 -0.000 0.000) 0.000 8.833 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 686.783 686.783 637.458 -0.000 0.000 0.000 3/21504 20.0 208.917 208.917 181.047 -0.000 0.000 0.000 3/21504 30.0 82.158 82.158 68.306 -0.000 0.000 0.000 3/21504 40.0 42.194 42.194 35.018 -0.000 0.000 0.000 3/21504 50.0 25.541 25.541 21.387 -0.000 0.000 0.000 3/21504 60.0 17.338 17.338 14.657 -0.000 0.000 0.000 3/21504 70.0 12.779 12.779 10.884 -0.000 0.000 0.000 3/21504 80.0 9.998 9.998 8.561 -0.000 0.000 0.000 3/21504 90.0 8.173 8.173 7.024 -0.000 0.000 0.000 3/21504 100.0 6.902 6.902 5.946 -0.000 0.000 0.000 3/21504 110.0 5.974 5.974 5.155 -0.000 0.000 0.000 3/21504 120.0 5.270 5.270 4.552 -0.000 0.000 0.000 3/21504 130.0 4.719 4.719 4.079 -0.000 0.000 0.000 3/21504 140.0 4.277 4.277 3.697 -0.000 0.000 0.000 3/21504 150.0 3.913 3.913 3.384 -0.000 0.000 0.000 3/21504 160.0 3.609 3.609 3.121 -0.000 0.000 0.000 3/21504 170.0 3.351 3.351 2.898 -0.000 0.000 0.000 3/21504 180.0 3.130 3.130 2.706 -0.000 0.000 0.000 3/21504 190.0 2.937 2.937 2.539 -0.000 0.000 0.000 3/21504 200.0 2.767 2.767 2.393 -0.000 0.000 0.000 3/21504 210.0 2.617 2.617 2.263 -0.000 0.000 0.000 3/21504 220.0 2.483 2.483 2.147 -0.000 0.000 0.000 3/21504 230.0 2.363 2.363 2.042 -0.000 0.000 0.000 3/21504 240.0 2.254 2.254 1.948 -0.000 0.000 0.000 3/21504 250.0 2.155 2.155 1.863 -0.000 0.000 0.000 3/21504 260.0 2.065 2.065 1.784 -0.000 0.000 0.000 3/21504 270.0 1.982 1.982 1.713 -0.000 0.000 0.000 3/21504 280.0 1.906 1.906 1.647 -0.000 0.000 0.000 3/21504 290.0 1.835 1.835 1.586 -0.000 0.000 0.000 3/21504 300.0 1.770 1.770 1.529 -0.000 0.000 0.000 3/21504 310.0 1.710 1.710 1.477 -0.000 0.000 0.000 3/21504 320.0 1.653 1.653 1.428 -0.000 0.000 0.000 3/21504 330.0 1.600 1.600 1.383 -0.000 0.000 0.000 3/21504 340.0 1.551 1.551 1.340 -0.000 0.000 0.000 3/21504 350.0 1.505 1.505 1.300 -0.000 0.000 0.000 3/21504 360.0 1.461 1.461 1.262 -0.000 0.000 0.000 3/21504 370.0 1.420 1.420 1.226 -0.000 0.000 0.000 3/21504 380.0 1.381 1.381 1.193 -0.000 0.000 0.000 3/21504 390.0 1.344 1.344 1.161 -0.000 0.000 0.000 3/21504 400.0 1.309 1.309 1.131 -0.000 0.000 0.000 3/21504 410.0 1.276 1.276 1.102 -0.000 0.000 0.000 3/21504 420.0 1.245 1.245 1.075 -0.000 0.000 0.000 3/21504 430.0 1.215 1.215 1.050 -0.000 0.000 0.000 3/21504 440.0 1.187 1.187 1.025 -0.000 0.000 0.000 3/21504 450.0 1.160 1.160 1.002 -0.000 0.000 0.000 3/21504 460.0 1.134 1.134 0.979 -0.000 0.000 0.000 3/21504 470.0 1.109 1.109 0.958 -0.000 0.000 0.000 3/21504 480.0 1.086 1.086 0.937 -0.000 0.000 0.000 3/21504 490.0 1.063 1.063 0.918 -0.000 0.000 0.000 3/21504 500.0 1.041 1.041 0.899 -0.000 0.000 0.000 3/21504 510.0 1.020 1.020 0.881 -0.000 0.000 0.000 3/21504 520.0 1.000 1.000 0.864 -0.000 0.000 0.000 3/21504 530.0 0.981 0.981 0.847 -0.000 0.000 0.000 3/21504 540.0 0.963 0.963 0.831 -0.000 0.000 0.000 3/21504 550.0 0.945 0.945 0.816 -0.000 0.000 0.000 3/21504 560.0 0.928 0.928 0.801 -0.000 0.000 0.000 3/21504 570.0 0.911 0.911 0.787 -0.000 0.000 0.000 3/21504 580.0 0.895 0.895 0.773 -0.000 0.000 0.000 3/21504 590.0 0.880 0.880 0.760 -0.000 0.000 0.000 3/21504 600.0 0.865 0.865 0.747 -0.000 0.000 0.000 3/21504 610.0 0.851 0.851 0.734 -0.000 0.000 0.000 3/21504 620.0 0.837 0.837 0.722 -0.000 0.000 0.000 3/21504 630.0 0.823 0.823 0.711 -0.000 0.000 0.000 3/21504 640.0 0.810 0.810 0.700 -0.000 0.000 0.000 3/21504 650.0 0.798 0.798 0.689 -0.000 0.000 0.000 3/21504 660.0 0.785 0.785 0.678 -0.000 0.000 0.000 3/21504 670.0 0.774 0.774 0.668 -0.000 0.000 0.000 3/21504 680.0 0.762 0.762 0.658 -0.000 0.000 0.000 3/21504 690.0 0.751 0.751 0.648 -0.000 0.000 0.000 3/21504 700.0 0.740 0.740 0.639 -0.000 0.000 0.000 3/21504 710.0 0.730 0.730 0.630 -0.000 0.000 0.000 3/21504 720.0 0.719 0.719 0.621 -0.000 0.000 0.000 3/21504 730.0 0.709 0.709 0.613 -0.000 0.000 0.000 3/21504 740.0 0.700 0.700 0.604 -0.000 0.000 0.000 3/21504 750.0 0.690 0.690 0.596 -0.000 0.000 0.000 3/21504 760.0 0.681 0.681 0.588 -0.000 0.000 0.000 3/21504 770.0 0.672 0.672 0.580 -0.000 0.000 0.000 3/21504 780.0 0.664 0.664 0.573 -0.000 0.000 0.000 3/21504 790.0 0.655 0.655 0.566 -0.000 0.000 0.000 3/21504 800.0 0.647 0.647 0.559 -0.000 0.000 0.000 3/21504 810.0 0.639 0.639 0.552 -0.000 0.000 0.000 3/21504 820.0 0.631 0.631 0.545 -0.000 0.000 0.000 3/21504 830.0 0.623 0.623 0.538 -0.000 0.000 0.000 3/21504 840.0 0.616 0.616 0.532 -0.000 0.000 0.000 3/21504 850.0 0.609 0.609 0.525 -0.000 0.000 0.000 3/21504 860.0 0.601 0.601 0.519 -0.000 0.000 0.000 3/21504 870.0 0.595 0.595 0.513 -0.000 0.000 0.000 3/21504 880.0 0.588 0.588 0.507 -0.000 0.000 0.000 3/21504 890.0 0.581 0.581 0.502 -0.000 0.000 0.000 3/21504 900.0 0.575 0.575 0.496 -0.000 0.000 0.000 3/21504 910.0 0.568 0.568 0.491 -0.000 0.000 0.000 3/21504 920.0 0.562 0.562 0.485 -0.000 0.000 0.000 3/21504 930.0 0.556 0.556 0.480 -0.000 0.000 0.000 3/21504 940.0 0.550 0.550 0.475 -0.000 0.000 0.000 3/21504 950.0 0.544 0.544 0.470 -0.000 0.000 0.000 3/21504 960.0 0.539 0.539 0.465 -0.000 0.000 0.000 3/21504 970.0 0.533 0.533 0.460 -0.000 0.000 0.000 3/21504 980.0 0.528 0.528 0.455 -0.000 0.000 0.000 3/21504 990.0 0.522 0.522 0.451 -0.000 0.000 0.000 3/21504 1000.0 0.517 0.517 0.446 -0.000 0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:28:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|