----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:09:49]------------------------- 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: [3 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.297067409999999 -4.063189565000000 0.000000000000000 b 3.297067409999999 4.063189565000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.595375729999999 Atomic positions (fractional): *1 S 0.80228563789588 0.19771436210412 0.75000000000000 32.065 2 S 0.19771436210412 0.80228563789588 0.25000000000000 32.065 *3 Rb 0.37396733634765 0.62603266365235 0.75000000000000 85.468 4 Rb 0.62603266365235 0.37396733634765 0.25000000000000 85.468 *5 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.594134819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.126379130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.595375729999999 Atomic positions (fractional): *1 S 0.50000000000000 0.69771436210412 0.75000000000000 32.065 > 1 2 S 0.50000000000000 0.30228563789588 0.25000000000000 32.065 > 2 3 S 0.00000000000000 0.19771436210412 0.75000000000000 32.065 > 1 4 S 0.00000000000000 0.80228563789588 0.25000000000000 32.065 > 2 *5 Rb 0.50000000000000 0.12603266365235 0.75000000000000 85.468 > 3 6 Rb 0.50000000000000 0.87396733634765 0.25000000000000 85.468 > 4 7 Rb 0.00000000000000 0.62603266365235 0.75000000000000 85.468 > 3 8 Rb 0.00000000000000 0.37396733634765 0.25000000000000 85.468 > 4 *9 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 5 10 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 6 11 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 5 12 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.782404459999995 0.000000000000000 0.000000000000000 b 0.000000000000000 16.252758260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.190751459999998 Atomic positions (fractional): *1 S 0.16666666666667 0.34885718105206 0.37500000000000 32.065 > 1 2 S 0.50000000000000 0.34885718105206 0.37500000000000 32.065 > 1 3 S 0.83333333333333 0.34885718105206 0.37500000000000 32.065 > 1 4 S 0.16666666666667 0.84885718105206 0.37500000000000 32.065 > 1 5 S 0.50000000000000 0.84885718105206 0.37500000000000 32.065 > 1 6 S 0.83333333333333 0.84885718105206 0.37500000000000 32.065 > 1 7 S 0.16666666666667 0.34885718105206 0.87500000000000 32.065 > 1 8 S 0.50000000000000 0.34885718105206 0.87500000000000 32.065 > 1 9 S 0.83333333333333 0.34885718105206 0.87500000000000 32.065 > 1 10 S 0.16666666666667 0.84885718105206 0.87500000000000 32.065 > 1 11 S 0.50000000000000 0.84885718105206 0.87500000000000 32.065 > 1 12 S 0.83333333333333 0.84885718105206 0.87500000000000 32.065 > 1 13 S 0.16666666666667 0.15114281894794 0.12500000000000 32.065 > 2 14 S 0.50000000000000 0.15114281894794 0.12500000000000 32.065 > 2 15 S 0.83333333333333 0.15114281894794 0.12500000000000 32.065 > 2 16 S 0.16666666666667 0.65114281894794 0.12500000000000 32.065 > 2 17 S 0.50000000000000 0.65114281894794 0.12500000000000 32.065 > 2 18 S 0.83333333333333 0.65114281894794 0.12500000000000 32.065 > 2 19 S 0.16666666666667 0.15114281894794 0.62500000000000 32.065 > 2 20 S 0.50000000000000 0.15114281894794 0.62500000000000 32.065 > 2 21 S 0.83333333333333 0.15114281894794 0.62500000000000 32.065 > 2 22 S 0.16666666666667 0.65114281894794 0.62500000000000 32.065 > 2 23 S 0.50000000000000 0.65114281894794 0.62500000000000 32.065 > 2 24 S 0.83333333333333 0.65114281894794 0.62500000000000 32.065 > 2 25 S 0.00000000000000 0.09885718105206 0.37500000000000 32.065 > 1 26 S 0.33333333333333 0.09885718105206 0.37500000000000 32.065 > 1 27 S 0.66666666666667 0.09885718105206 0.37500000000000 32.065 > 1 28 S 0.00000000000000 0.59885718105206 0.37500000000000 32.065 > 1 29 S 0.33333333333333 0.59885718105206 0.37500000000000 32.065 > 1 30 S 0.66666666666667 0.59885718105206 0.37500000000000 32.065 > 1 31 S 0.00000000000000 0.09885718105206 0.87500000000000 32.065 > 1 32 S 0.33333333333333 0.09885718105206 0.87500000000000 32.065 > 1 33 S 0.66666666666667 0.09885718105206 0.87500000000000 32.065 > 1 34 S 0.00000000000000 0.59885718105206 0.87500000000000 32.065 > 1 35 S 0.33333333333333 0.59885718105206 0.87500000000000 32.065 > 1 36 S 0.66666666666667 0.59885718105206 0.87500000000000 32.065 > 1 37 S 0.00000000000000 0.40114281894794 0.12500000000000 32.065 > 2 38 S 0.33333333333333 0.40114281894794 0.12500000000000 32.065 > 2 39 S 0.66666666666667 0.40114281894794 0.12500000000000 32.065 > 2 40 S 0.00000000000000 0.90114281894794 0.12500000000000 32.065 > 2 41 S 0.33333333333333 0.90114281894794 0.12500000000000 32.065 > 2 42 S 0.66666666666667 0.90114281894794 0.12500000000000 32.065 > 2 43 S 0.00000000000000 0.40114281894794 0.62500000000000 32.065 > 2 44 S 0.33333333333333 0.40114281894794 0.62500000000000 32.065 > 2 45 S 0.66666666666667 0.40114281894794 0.62500000000000 32.065 > 2 46 S 0.00000000000000 0.90114281894794 0.62500000000000 32.065 > 2 47 S 0.33333333333333 0.90114281894794 0.62500000000000 32.065 > 2 48 S 0.66666666666667 0.90114281894794 0.62500000000000 32.065 > 2 *49 Rb 0.16666666666667 0.06301633182618 0.37500000000000 85.468 > 3 50 Rb 0.50000000000000 0.06301633182618 0.37500000000000 85.468 > 3 51 Rb 0.83333333333333 0.06301633182618 0.37500000000000 85.468 > 3 52 Rb 0.16666666666667 0.56301633182618 0.37500000000000 85.468 > 3 53 Rb 0.50000000000000 0.56301633182618 0.37500000000000 85.468 > 3 54 Rb 0.83333333333333 0.56301633182618 0.37500000000000 85.468 > 3 55 Rb 0.16666666666667 0.06301633182618 0.87500000000000 85.468 > 3 56 Rb 0.50000000000000 0.06301633182618 0.87500000000000 85.468 > 3 57 Rb 0.83333333333333 0.06301633182618 0.87500000000000 85.468 > 3 58 Rb 0.16666666666667 0.56301633182618 0.87500000000000 85.468 > 3 59 Rb 0.50000000000000 0.56301633182618 0.87500000000000 85.468 > 3 60 Rb 0.83333333333333 0.56301633182618 0.87500000000000 85.468 > 3 61 Rb 0.16666666666667 0.43698366817382 0.12500000000000 85.468 > 4 62 Rb 0.50000000000000 0.43698366817382 0.12500000000000 85.468 > 4 63 Rb 0.83333333333333 0.43698366817382 0.12500000000000 85.468 > 4 64 Rb 0.16666666666667 0.93698366817382 0.12500000000000 85.468 > 4 65 Rb 0.50000000000000 0.93698366817382 0.12500000000000 85.468 > 4 66 Rb 0.83333333333333 0.93698366817382 0.12500000000000 85.468 > 4 67 Rb 0.16666666666667 0.43698366817382 0.62500000000000 85.468 > 4 68 Rb 0.50000000000000 0.43698366817382 0.62500000000000 85.468 > 4 69 Rb 0.83333333333333 0.43698366817382 0.62500000000000 85.468 > 4 70 Rb 0.16666666666667 0.93698366817382 0.62500000000000 85.468 > 4 71 Rb 0.50000000000000 0.93698366817382 0.62500000000000 85.468 > 4 72 Rb 0.83333333333333 0.93698366817382 0.62500000000000 85.468 > 4 73 Rb 0.00000000000000 0.31301633182618 0.37500000000000 85.468 > 3 74 Rb 0.33333333333333 0.31301633182618 0.37500000000000 85.468 > 3 75 Rb 0.66666666666667 0.31301633182618 0.37500000000000 85.468 > 3 76 Rb 0.00000000000000 0.81301633182618 0.37500000000000 85.468 > 3 77 Rb 0.33333333333333 0.81301633182618 0.37500000000000 85.468 > 3 78 Rb 0.66666666666667 0.81301633182618 0.37500000000000 85.468 > 3 79 Rb 0.00000000000000 0.31301633182618 0.87500000000000 85.468 > 3 80 Rb 0.33333333333333 0.31301633182618 0.87500000000000 85.468 > 3 81 Rb 0.66666666666667 0.31301633182618 0.87500000000000 85.468 > 3 82 Rb 0.00000000000000 0.81301633182618 0.87500000000000 85.468 > 3 83 Rb 0.33333333333333 0.81301633182618 0.87500000000000 85.468 > 3 84 Rb 0.66666666666667 0.81301633182618 0.87500000000000 85.468 > 3 85 Rb 0.00000000000000 0.18698366817382 0.12500000000000 85.468 > 4 86 Rb 0.33333333333333 0.18698366817382 0.12500000000000 85.468 > 4 87 Rb 0.66666666666667 0.18698366817382 0.12500000000000 85.468 > 4 88 Rb 0.00000000000000 0.68698366817382 0.12500000000000 85.468 > 4 89 Rb 0.33333333333333 0.68698366817382 0.12500000000000 85.468 > 4 90 Rb 0.66666666666667 0.68698366817382 0.12500000000000 85.468 > 4 91 Rb 0.00000000000000 0.18698366817382 0.62500000000000 85.468 > 4 92 Rb 0.33333333333333 0.18698366817382 0.62500000000000 85.468 > 4 93 Rb 0.66666666666667 0.18698366817382 0.62500000000000 85.468 > 4 94 Rb 0.00000000000000 0.68698366817382 0.62500000000000 85.468 > 4 95 Rb 0.33333333333333 0.68698366817382 0.62500000000000 85.468 > 4 96 Rb 0.66666666666667 0.68698366817382 0.62500000000000 85.468 > 4 *97 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 5 98 Au 0.33333333333333 0.00000000000000 0.00000000000000 196.967 > 5 99 Au 0.66666666666667 0.00000000000000 0.00000000000000 196.967 > 5 100 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 5 101 Au 0.33333333333333 0.50000000000000 0.00000000000000 196.967 > 5 102 Au 0.66666666666667 0.50000000000000 0.00000000000000 196.967 > 5 103 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 5 104 Au 0.33333333333333 0.00000000000000 0.50000000000000 196.967 > 5 105 Au 0.66666666666667 0.00000000000000 0.50000000000000 196.967 > 5 106 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 5 107 Au 0.33333333333333 0.50000000000000 0.50000000000000 196.967 > 5 108 Au 0.66666666666667 0.50000000000000 0.50000000000000 196.967 > 5 109 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 6 110 Au 0.33333333333333 0.00000000000000 0.25000000000000 196.967 > 6 111 Au 0.66666666666667 0.00000000000000 0.25000000000000 196.967 > 6 112 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 6 113 Au 0.33333333333333 0.50000000000000 0.25000000000000 196.967 > 6 114 Au 0.66666666666667 0.50000000000000 0.25000000000000 196.967 > 6 115 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 6 116 Au 0.33333333333333 0.00000000000000 0.75000000000000 196.967 > 6 117 Au 0.66666666666667 0.00000000000000 0.75000000000000 196.967 > 6 118 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 6 119 Au 0.33333333333333 0.50000000000000 0.75000000000000 196.967 > 6 120 Au 0.66666666666667 0.50000000000000 0.75000000000000 196.967 > 6 121 Au 0.16666666666667 0.25000000000000 0.00000000000000 196.967 > 5 122 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 5 123 Au 0.83333333333333 0.25000000000000 0.00000000000000 196.967 > 5 124 Au 0.16666666666667 0.75000000000000 0.00000000000000 196.967 > 5 125 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 5 126 Au 0.83333333333333 0.75000000000000 0.00000000000000 196.967 > 5 127 Au 0.16666666666667 0.25000000000000 0.50000000000000 196.967 > 5 128 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 5 129 Au 0.83333333333333 0.25000000000000 0.50000000000000 196.967 > 5 130 Au 0.16666666666667 0.75000000000000 0.50000000000000 196.967 > 5 131 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 5 132 Au 0.83333333333333 0.75000000000000 0.50000000000000 196.967 > 5 133 Au 0.16666666666667 0.25000000000000 0.25000000000000 196.967 > 6 134 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 6 135 Au 0.83333333333333 0.25000000000000 0.25000000000000 196.967 > 6 136 Au 0.16666666666667 0.75000000000000 0.25000000000000 196.967 > 6 137 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 6 138 Au 0.83333333333333 0.75000000000000 0.25000000000000 196.967 > 6 139 Au 0.16666666666667 0.25000000000000 0.75000000000000 196.967 > 6 140 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 6 141 Au 0.83333333333333 0.25000000000000 0.75000000000000 196.967 > 6 142 Au 0.16666666666667 0.75000000000000 0.75000000000000 196.967 > 6 143 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 6 144 Au 0.83333333333333 0.75000000000000 0.75000000000000 196.967 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5599164 0.0000000 0.0000000 0.0000000 4.3578897 0.0000000 0.0000000 0.0000000 5.9930300 -------------------------- Born effective charges -------------------------- 1 S -0.7438183 0.0000000 0.0000000 0.0000000 -1.4991803 0.0000000 0.0000000 0.0000000 -1.8249314 2 S -0.7438183 0.0000000 0.0000000 0.0000000 -1.4991803 0.0000000 0.0000000 0.0000000 -1.8249314 3 Rb 1.3685691 0.0000000 0.0000000 0.0000000 1.3504693 0.0000000 0.0000000 0.0000000 1.2066296 4 Rb 1.3685691 0.0000000 0.0000000 0.0000000 1.3504693 0.0000000 0.0000000 0.0000000 1.2066296 5 Au -0.6247508 0.0000000 0.0000000 0.0000000 0.1487110 -0.6715578 0.0000000 -1.1900823 0.6183018 6 Au -0.6247508 0.0000000 0.0000000 0.0000000 0.1487110 0.6715578 0.0000000 1.1900823 0.6183018 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 4824/4824 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 598 Number of blocks in projector: 598 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (598, 587), data: False |-- (54, 54), data: True |-- (86, 86), data: True |-- (114, 111), data: True |-- (114, 111), data: True |-- (114, 111), data: True |-- (116, 114), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 0.594 Solver_block: 160 / 160 - Time: 0.403 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.013 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 4824/4824 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 598 Number of blocks in projector: 598 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 114 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (598, 587), data: False |-- (54, 54), data: True |-- (86, 86), data: True |-- (114, 111), data: True |-- (114, 111), data: True |-- (114, 111), data: True |-- (116, 114), 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 2026-01-07 23:09:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:09:59]------------------------- 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): [3 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.297067409999999 -4.063189565000000 0.000000000000000 b 3.297067409999999 4.063189565000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.595375729999999 Atomic positions (fractional): 1 S 0.80228563789588 0.19771436210412 0.75000000000000 32.065 2 S 0.19771436210412 0.80228563789588 0.25000000000000 32.065 3 Rb 0.37396733634765 0.62603266365235 0.75000000000000 85.468 4 Rb 0.62603266365235 0.37396733634765 0.25000000000000 85.468 5 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.782404459999995 0.000000000000000 0.000000000000000 b 0.000000000000000 16.252758260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.190751459999998 Atomic positions (fractional): 1 S 0.16666666666667 0.34885718105206 0.37500000000000 32.065 > 1 2 S 0.50000000000000 0.34885718105206 0.37500000000000 32.065 > 1 3 S 0.83333333333333 0.34885718105206 0.37500000000000 32.065 > 1 4 S 0.16666666666667 0.84885718105206 0.37500000000000 32.065 > 1 5 S 0.50000000000000 0.84885718105206 0.37500000000000 32.065 > 1 6 S 0.83333333333333 0.84885718105206 0.37500000000000 32.065 > 1 7 S 0.16666666666667 0.34885718105206 0.87500000000000 32.065 > 1 8 S 0.50000000000000 0.34885718105206 0.87500000000000 32.065 > 1 9 S 0.83333333333333 0.34885718105206 0.87500000000000 32.065 > 1 10 S 0.16666666666667 0.84885718105206 0.87500000000000 32.065 > 1 11 S 0.50000000000000 0.84885718105206 0.87500000000000 32.065 > 1 12 S 0.83333333333333 0.84885718105206 0.87500000000000 32.065 > 1 13 S 0.16666666666667 0.15114281894794 0.12500000000000 32.065 > 13 14 S 0.50000000000000 0.15114281894794 0.12500000000000 32.065 > 13 15 S 0.83333333333333 0.15114281894794 0.12500000000000 32.065 > 13 16 S 0.16666666666667 0.65114281894794 0.12500000000000 32.065 > 13 17 S 0.50000000000000 0.65114281894794 0.12500000000000 32.065 > 13 18 S 0.83333333333333 0.65114281894794 0.12500000000000 32.065 > 13 19 S 0.16666666666667 0.15114281894794 0.62500000000000 32.065 > 13 20 S 0.50000000000000 0.15114281894794 0.62500000000000 32.065 > 13 21 S 0.83333333333333 0.15114281894794 0.62500000000000 32.065 > 13 22 S 0.16666666666667 0.65114281894794 0.62500000000000 32.065 > 13 23 S 0.50000000000000 0.65114281894794 0.62500000000000 32.065 > 13 24 S 0.83333333333333 0.65114281894794 0.62500000000000 32.065 > 13 25 S 0.00000000000000 0.09885718105206 0.37500000000000 32.065 > 1 26 S 0.33333333333333 0.09885718105206 0.37500000000000 32.065 > 1 27 S 0.66666666666667 0.09885718105206 0.37500000000000 32.065 > 1 28 S 0.00000000000000 0.59885718105206 0.37500000000000 32.065 > 1 29 S 0.33333333333333 0.59885718105206 0.37500000000000 32.065 > 1 30 S 0.66666666666667 0.59885718105206 0.37500000000000 32.065 > 1 31 S 0.00000000000000 0.09885718105206 0.87500000000000 32.065 > 1 32 S 0.33333333333333 0.09885718105206 0.87500000000000 32.065 > 1 33 S 0.66666666666667 0.09885718105206 0.87500000000000 32.065 > 1 34 S 0.00000000000000 0.59885718105206 0.87500000000000 32.065 > 1 35 S 0.33333333333333 0.59885718105206 0.87500000000000 32.065 > 1 36 S 0.66666666666667 0.59885718105206 0.87500000000000 32.065 > 1 37 S 0.00000000000000 0.40114281894794 0.12500000000000 32.065 > 13 38 S 0.33333333333333 0.40114281894794 0.12500000000000 32.065 > 13 39 S 0.66666666666667 0.40114281894794 0.12500000000000 32.065 > 13 40 S 0.00000000000000 0.90114281894794 0.12500000000000 32.065 > 13 41 S 0.33333333333333 0.90114281894794 0.12500000000000 32.065 > 13 42 S 0.66666666666667 0.90114281894794 0.12500000000000 32.065 > 13 43 S 0.00000000000000 0.40114281894794 0.62500000000000 32.065 > 13 44 S 0.33333333333333 0.40114281894794 0.62500000000000 32.065 > 13 45 S 0.66666666666667 0.40114281894794 0.62500000000000 32.065 > 13 46 S 0.00000000000000 0.90114281894794 0.62500000000000 32.065 > 13 47 S 0.33333333333333 0.90114281894794 0.62500000000000 32.065 > 13 48 S 0.66666666666667 0.90114281894794 0.62500000000000 32.065 > 13 49 Rb 0.16666666666667 0.06301633182618 0.37500000000000 85.468 > 49 50 Rb 0.50000000000000 0.06301633182618 0.37500000000000 85.468 > 49 51 Rb 0.83333333333333 0.06301633182618 0.37500000000000 85.468 > 49 52 Rb 0.16666666666667 0.56301633182618 0.37500000000000 85.468 > 49 53 Rb 0.50000000000000 0.56301633182618 0.37500000000000 85.468 > 49 54 Rb 0.83333333333333 0.56301633182618 0.37500000000000 85.468 > 49 55 Rb 0.16666666666667 0.06301633182618 0.87500000000000 85.468 > 49 56 Rb 0.50000000000000 0.06301633182618 0.87500000000000 85.468 > 49 57 Rb 0.83333333333333 0.06301633182618 0.87500000000000 85.468 > 49 58 Rb 0.16666666666667 0.56301633182618 0.87500000000000 85.468 > 49 59 Rb 0.50000000000000 0.56301633182618 0.87500000000000 85.468 > 49 60 Rb 0.83333333333333 0.56301633182618 0.87500000000000 85.468 > 49 61 Rb 0.16666666666667 0.43698366817382 0.12500000000000 85.468 > 61 62 Rb 0.50000000000000 0.43698366817382 0.12500000000000 85.468 > 61 63 Rb 0.83333333333333 0.43698366817382 0.12500000000000 85.468 > 61 64 Rb 0.16666666666667 0.93698366817382 0.12500000000000 85.468 > 61 65 Rb 0.50000000000000 0.93698366817382 0.12500000000000 85.468 > 61 66 Rb 0.83333333333333 0.93698366817382 0.12500000000000 85.468 > 61 67 Rb 0.16666666666667 0.43698366817382 0.62500000000000 85.468 > 61 68 Rb 0.50000000000000 0.43698366817382 0.62500000000000 85.468 > 61 69 Rb 0.83333333333333 0.43698366817382 0.62500000000000 85.468 > 61 70 Rb 0.16666666666667 0.93698366817382 0.62500000000000 85.468 > 61 71 Rb 0.50000000000000 0.93698366817382 0.62500000000000 85.468 > 61 72 Rb 0.83333333333333 0.93698366817382 0.62500000000000 85.468 > 61 73 Rb 0.00000000000000 0.31301633182618 0.37500000000000 85.468 > 49 74 Rb 0.33333333333333 0.31301633182618 0.37500000000000 85.468 > 49 75 Rb 0.66666666666667 0.31301633182618 0.37500000000000 85.468 > 49 76 Rb 0.00000000000000 0.81301633182618 0.37500000000000 85.468 > 49 77 Rb 0.33333333333333 0.81301633182618 0.37500000000000 85.468 > 49 78 Rb 0.66666666666667 0.81301633182618 0.37500000000000 85.468 > 49 79 Rb 0.00000000000000 0.31301633182618 0.87500000000000 85.468 > 49 80 Rb 0.33333333333333 0.31301633182618 0.87500000000000 85.468 > 49 81 Rb 0.66666666666667 0.31301633182618 0.87500000000000 85.468 > 49 82 Rb 0.00000000000000 0.81301633182618 0.87500000000000 85.468 > 49 83 Rb 0.33333333333333 0.81301633182618 0.87500000000000 85.468 > 49 84 Rb 0.66666666666667 0.81301633182618 0.87500000000000 85.468 > 49 85 Rb 0.00000000000000 0.18698366817382 0.12500000000000 85.468 > 61 86 Rb 0.33333333333333 0.18698366817382 0.12500000000000 85.468 > 61 87 Rb 0.66666666666667 0.18698366817382 0.12500000000000 85.468 > 61 88 Rb 0.00000000000000 0.68698366817382 0.12500000000000 85.468 > 61 89 Rb 0.33333333333333 0.68698366817382 0.12500000000000 85.468 > 61 90 Rb 0.66666666666667 0.68698366817382 0.12500000000000 85.468 > 61 91 Rb 0.00000000000000 0.18698366817382 0.62500000000000 85.468 > 61 92 Rb 0.33333333333333 0.18698366817382 0.62500000000000 85.468 > 61 93 Rb 0.66666666666667 0.18698366817382 0.62500000000000 85.468 > 61 94 Rb 0.00000000000000 0.68698366817382 0.62500000000000 85.468 > 61 95 Rb 0.33333333333333 0.68698366817382 0.62500000000000 85.468 > 61 96 Rb 0.66666666666667 0.68698366817382 0.62500000000000 85.468 > 61 97 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 97 98 Au 0.33333333333333 0.00000000000000 0.00000000000000 196.967 > 97 99 Au 0.66666666666667 0.00000000000000 0.00000000000000 196.967 > 97 100 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 97 101 Au 0.33333333333333 0.50000000000000 0.00000000000000 196.967 > 97 102 Au 0.66666666666667 0.50000000000000 0.00000000000000 196.967 > 97 103 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 97 104 Au 0.33333333333333 0.00000000000000 0.50000000000000 196.967 > 97 105 Au 0.66666666666667 0.00000000000000 0.50000000000000 196.967 > 97 106 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 97 107 Au 0.33333333333333 0.50000000000000 0.50000000000000 196.967 > 97 108 Au 0.66666666666667 0.50000000000000 0.50000000000000 196.967 > 97 109 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 109 110 Au 0.33333333333333 0.00000000000000 0.25000000000000 196.967 > 109 111 Au 0.66666666666667 0.00000000000000 0.25000000000000 196.967 > 109 112 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 109 113 Au 0.33333333333333 0.50000000000000 0.25000000000000 196.967 > 109 114 Au 0.66666666666667 0.50000000000000 0.25000000000000 196.967 > 109 115 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 109 116 Au 0.33333333333333 0.00000000000000 0.75000000000000 196.967 > 109 117 Au 0.66666666666667 0.00000000000000 0.75000000000000 196.967 > 109 118 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 109 119 Au 0.33333333333333 0.50000000000000 0.75000000000000 196.967 > 109 120 Au 0.66666666666667 0.50000000000000 0.75000000000000 196.967 > 109 121 Au 0.16666666666667 0.25000000000000 0.00000000000000 196.967 > 97 122 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 97 123 Au 0.83333333333333 0.25000000000000 0.00000000000000 196.967 > 97 124 Au 0.16666666666667 0.75000000000000 0.00000000000000 196.967 > 97 125 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 97 126 Au 0.83333333333333 0.75000000000000 0.00000000000000 196.967 > 97 127 Au 0.16666666666667 0.25000000000000 0.50000000000000 196.967 > 97 128 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 97 129 Au 0.83333333333333 0.25000000000000 0.50000000000000 196.967 > 97 130 Au 0.16666666666667 0.75000000000000 0.50000000000000 196.967 > 97 131 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 97 132 Au 0.83333333333333 0.75000000000000 0.50000000000000 196.967 > 97 133 Au 0.16666666666667 0.25000000000000 0.25000000000000 196.967 > 109 134 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 109 135 Au 0.83333333333333 0.25000000000000 0.25000000000000 196.967 > 109 136 Au 0.16666666666667 0.75000000000000 0.25000000000000 196.967 > 109 137 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 109 138 Au 0.83333333333333 0.75000000000000 0.25000000000000 196.967 > 109 139 Au 0.16666666666667 0.25000000000000 0.75000000000000 196.967 > 109 140 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 109 141 Au 0.83333333333333 0.25000000000000 0.75000000000000 196.967 > 109 142 Au 0.16666666666667 0.75000000000000 0.75000000000000 196.967 > 109 143 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 109 144 Au 0.83333333333333 0.75000000000000 0.75000000000000 196.967 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5599164 0.0000000 0.0000000 0.0000000 4.3578897 0.0000000 0.0000000 0.0000000 5.9930300 -------------------------- Born effective charges -------------------------- 1 S -0.7438183 0.0000000 0.0000000 0.0000000 -1.4991803 0.0000000 0.0000000 0.0000000 -1.8249314 2 S -0.7438183 0.0000000 0.0000000 0.0000000 -1.4991803 0.0000000 0.0000000 0.0000000 -1.8249314 3 Rb 1.3685691 0.0000000 0.0000000 0.0000000 1.3504693 0.0000000 0.0000000 0.0000000 1.2066296 4 Rb 1.3685691 0.0000000 0.0000000 0.0000000 1.3504693 0.0000000 0.0000000 0.0000000 1.2066296 5 Au -0.6247508 0.0000000 0.0000000 0.0000000 0.1487110 -0.6715578 0.0000000 -1.1900823 0.6183018 6 Au -0.6247508 0.0000000 0.0000000 0.0000000 0.1487110 0.6715578 0.0000000 1.1900823 0.6183018 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) 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 2026-01-07 23:10:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:10:10]------------------------- 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): [3 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.297067409999999 -4.063189565000000 0.000000000000000 b 3.297067409999999 4.063189565000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.595375729999999 Atomic positions (fractional): 1 S 0.80228563789588 0.19771436210412 0.75000000000000 32.065 2 S 0.19771436210412 0.80228563789588 0.25000000000000 32.065 3 Rb 0.37396733634765 0.62603266365235 0.75000000000000 85.468 4 Rb 0.62603266365235 0.37396733634765 0.25000000000000 85.468 5 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.782404459999995 0.000000000000000 0.000000000000000 b 0.000000000000000 16.252758260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.190751459999998 Atomic positions (fractional): 1 S 0.16666666666667 0.34885718105206 0.37500000000000 32.065 > 1 2 S 0.50000000000000 0.34885718105206 0.37500000000000 32.065 > 1 3 S 0.83333333333333 0.34885718105206 0.37500000000000 32.065 > 1 4 S 0.16666666666667 0.84885718105206 0.37500000000000 32.065 > 1 5 S 0.50000000000000 0.84885718105206 0.37500000000000 32.065 > 1 6 S 0.83333333333333 0.84885718105206 0.37500000000000 32.065 > 1 7 S 0.16666666666667 0.34885718105206 0.87500000000000 32.065 > 1 8 S 0.50000000000000 0.34885718105206 0.87500000000000 32.065 > 1 9 S 0.83333333333333 0.34885718105206 0.87500000000000 32.065 > 1 10 S 0.16666666666667 0.84885718105206 0.87500000000000 32.065 > 1 11 S 0.50000000000000 0.84885718105206 0.87500000000000 32.065 > 1 12 S 0.83333333333333 0.84885718105206 0.87500000000000 32.065 > 1 13 S 0.16666666666667 0.15114281894794 0.12500000000000 32.065 > 13 14 S 0.50000000000000 0.15114281894794 0.12500000000000 32.065 > 13 15 S 0.83333333333333 0.15114281894794 0.12500000000000 32.065 > 13 16 S 0.16666666666667 0.65114281894794 0.12500000000000 32.065 > 13 17 S 0.50000000000000 0.65114281894794 0.12500000000000 32.065 > 13 18 S 0.83333333333333 0.65114281894794 0.12500000000000 32.065 > 13 19 S 0.16666666666667 0.15114281894794 0.62500000000000 32.065 > 13 20 S 0.50000000000000 0.15114281894794 0.62500000000000 32.065 > 13 21 S 0.83333333333333 0.15114281894794 0.62500000000000 32.065 > 13 22 S 0.16666666666667 0.65114281894794 0.62500000000000 32.065 > 13 23 S 0.50000000000000 0.65114281894794 0.62500000000000 32.065 > 13 24 S 0.83333333333333 0.65114281894794 0.62500000000000 32.065 > 13 25 S 0.00000000000000 0.09885718105206 0.37500000000000 32.065 > 1 26 S 0.33333333333333 0.09885718105206 0.37500000000000 32.065 > 1 27 S 0.66666666666667 0.09885718105206 0.37500000000000 32.065 > 1 28 S 0.00000000000000 0.59885718105206 0.37500000000000 32.065 > 1 29 S 0.33333333333333 0.59885718105206 0.37500000000000 32.065 > 1 30 S 0.66666666666667 0.59885718105206 0.37500000000000 32.065 > 1 31 S 0.00000000000000 0.09885718105206 0.87500000000000 32.065 > 1 32 S 0.33333333333333 0.09885718105206 0.87500000000000 32.065 > 1 33 S 0.66666666666667 0.09885718105206 0.87500000000000 32.065 > 1 34 S 0.00000000000000 0.59885718105206 0.87500000000000 32.065 > 1 35 S 0.33333333333333 0.59885718105206 0.87500000000000 32.065 > 1 36 S 0.66666666666667 0.59885718105206 0.87500000000000 32.065 > 1 37 S 0.00000000000000 0.40114281894794 0.12500000000000 32.065 > 13 38 S 0.33333333333333 0.40114281894794 0.12500000000000 32.065 > 13 39 S 0.66666666666667 0.40114281894794 0.12500000000000 32.065 > 13 40 S 0.00000000000000 0.90114281894794 0.12500000000000 32.065 > 13 41 S 0.33333333333333 0.90114281894794 0.12500000000000 32.065 > 13 42 S 0.66666666666667 0.90114281894794 0.12500000000000 32.065 > 13 43 S 0.00000000000000 0.40114281894794 0.62500000000000 32.065 > 13 44 S 0.33333333333333 0.40114281894794 0.62500000000000 32.065 > 13 45 S 0.66666666666667 0.40114281894794 0.62500000000000 32.065 > 13 46 S 0.00000000000000 0.90114281894794 0.62500000000000 32.065 > 13 47 S 0.33333333333333 0.90114281894794 0.62500000000000 32.065 > 13 48 S 0.66666666666667 0.90114281894794 0.62500000000000 32.065 > 13 49 Rb 0.16666666666667 0.06301633182618 0.37500000000000 85.468 > 49 50 Rb 0.50000000000000 0.06301633182618 0.37500000000000 85.468 > 49 51 Rb 0.83333333333333 0.06301633182618 0.37500000000000 85.468 > 49 52 Rb 0.16666666666667 0.56301633182618 0.37500000000000 85.468 > 49 53 Rb 0.50000000000000 0.56301633182618 0.37500000000000 85.468 > 49 54 Rb 0.83333333333333 0.56301633182618 0.37500000000000 85.468 > 49 55 Rb 0.16666666666667 0.06301633182618 0.87500000000000 85.468 > 49 56 Rb 0.50000000000000 0.06301633182618 0.87500000000000 85.468 > 49 57 Rb 0.83333333333333 0.06301633182618 0.87500000000000 85.468 > 49 58 Rb 0.16666666666667 0.56301633182618 0.87500000000000 85.468 > 49 59 Rb 0.50000000000000 0.56301633182618 0.87500000000000 85.468 > 49 60 Rb 0.83333333333333 0.56301633182618 0.87500000000000 85.468 > 49 61 Rb 0.16666666666667 0.43698366817382 0.12500000000000 85.468 > 61 62 Rb 0.50000000000000 0.43698366817382 0.12500000000000 85.468 > 61 63 Rb 0.83333333333333 0.43698366817382 0.12500000000000 85.468 > 61 64 Rb 0.16666666666667 0.93698366817382 0.12500000000000 85.468 > 61 65 Rb 0.50000000000000 0.93698366817382 0.12500000000000 85.468 > 61 66 Rb 0.83333333333333 0.93698366817382 0.12500000000000 85.468 > 61 67 Rb 0.16666666666667 0.43698366817382 0.62500000000000 85.468 > 61 68 Rb 0.50000000000000 0.43698366817382 0.62500000000000 85.468 > 61 69 Rb 0.83333333333333 0.43698366817382 0.62500000000000 85.468 > 61 70 Rb 0.16666666666667 0.93698366817382 0.62500000000000 85.468 > 61 71 Rb 0.50000000000000 0.93698366817382 0.62500000000000 85.468 > 61 72 Rb 0.83333333333333 0.93698366817382 0.62500000000000 85.468 > 61 73 Rb 0.00000000000000 0.31301633182618 0.37500000000000 85.468 > 49 74 Rb 0.33333333333333 0.31301633182618 0.37500000000000 85.468 > 49 75 Rb 0.66666666666667 0.31301633182618 0.37500000000000 85.468 > 49 76 Rb 0.00000000000000 0.81301633182618 0.37500000000000 85.468 > 49 77 Rb 0.33333333333333 0.81301633182618 0.37500000000000 85.468 > 49 78 Rb 0.66666666666667 0.81301633182618 0.37500000000000 85.468 > 49 79 Rb 0.00000000000000 0.31301633182618 0.87500000000000 85.468 > 49 80 Rb 0.33333333333333 0.31301633182618 0.87500000000000 85.468 > 49 81 Rb 0.66666666666667 0.31301633182618 0.87500000000000 85.468 > 49 82 Rb 0.00000000000000 0.81301633182618 0.87500000000000 85.468 > 49 83 Rb 0.33333333333333 0.81301633182618 0.87500000000000 85.468 > 49 84 Rb 0.66666666666667 0.81301633182618 0.87500000000000 85.468 > 49 85 Rb 0.00000000000000 0.18698366817382 0.12500000000000 85.468 > 61 86 Rb 0.33333333333333 0.18698366817382 0.12500000000000 85.468 > 61 87 Rb 0.66666666666667 0.18698366817382 0.12500000000000 85.468 > 61 88 Rb 0.00000000000000 0.68698366817382 0.12500000000000 85.468 > 61 89 Rb 0.33333333333333 0.68698366817382 0.12500000000000 85.468 > 61 90 Rb 0.66666666666667 0.68698366817382 0.12500000000000 85.468 > 61 91 Rb 0.00000000000000 0.18698366817382 0.62500000000000 85.468 > 61 92 Rb 0.33333333333333 0.18698366817382 0.62500000000000 85.468 > 61 93 Rb 0.66666666666667 0.18698366817382 0.62500000000000 85.468 > 61 94 Rb 0.00000000000000 0.68698366817382 0.62500000000000 85.468 > 61 95 Rb 0.33333333333333 0.68698366817382 0.62500000000000 85.468 > 61 96 Rb 0.66666666666667 0.68698366817382 0.62500000000000 85.468 > 61 97 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 97 98 Au 0.33333333333333 0.00000000000000 0.00000000000000 196.967 > 97 99 Au 0.66666666666667 0.00000000000000 0.00000000000000 196.967 > 97 100 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 97 101 Au 0.33333333333333 0.50000000000000 0.00000000000000 196.967 > 97 102 Au 0.66666666666667 0.50000000000000 0.00000000000000 196.967 > 97 103 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 97 104 Au 0.33333333333333 0.00000000000000 0.50000000000000 196.967 > 97 105 Au 0.66666666666667 0.00000000000000 0.50000000000000 196.967 > 97 106 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 97 107 Au 0.33333333333333 0.50000000000000 0.50000000000000 196.967 > 97 108 Au 0.66666666666667 0.50000000000000 0.50000000000000 196.967 > 97 109 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 109 110 Au 0.33333333333333 0.00000000000000 0.25000000000000 196.967 > 109 111 Au 0.66666666666667 0.00000000000000 0.25000000000000 196.967 > 109 112 Au 0.00000000000000 0.50000000000000 0.25000000000000 196.967 > 109 113 Au 0.33333333333333 0.50000000000000 0.25000000000000 196.967 > 109 114 Au 0.66666666666667 0.50000000000000 0.25000000000000 196.967 > 109 115 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 109 116 Au 0.33333333333333 0.00000000000000 0.75000000000000 196.967 > 109 117 Au 0.66666666666667 0.00000000000000 0.75000000000000 196.967 > 109 118 Au 0.00000000000000 0.50000000000000 0.75000000000000 196.967 > 109 119 Au 0.33333333333333 0.50000000000000 0.75000000000000 196.967 > 109 120 Au 0.66666666666667 0.50000000000000 0.75000000000000 196.967 > 109 121 Au 0.16666666666667 0.25000000000000 0.00000000000000 196.967 > 97 122 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 97 123 Au 0.83333333333333 0.25000000000000 0.00000000000000 196.967 > 97 124 Au 0.16666666666667 0.75000000000000 0.00000000000000 196.967 > 97 125 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 97 126 Au 0.83333333333333 0.75000000000000 0.00000000000000 196.967 > 97 127 Au 0.16666666666667 0.25000000000000 0.50000000000000 196.967 > 97 128 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 97 129 Au 0.83333333333333 0.25000000000000 0.50000000000000 196.967 > 97 130 Au 0.16666666666667 0.75000000000000 0.50000000000000 196.967 > 97 131 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 97 132 Au 0.83333333333333 0.75000000000000 0.50000000000000 196.967 > 97 133 Au 0.16666666666667 0.25000000000000 0.25000000000000 196.967 > 109 134 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 109 135 Au 0.83333333333333 0.25000000000000 0.25000000000000 196.967 > 109 136 Au 0.16666666666667 0.75000000000000 0.25000000000000 196.967 > 109 137 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 109 138 Au 0.83333333333333 0.75000000000000 0.25000000000000 196.967 > 109 139 Au 0.16666666666667 0.25000000000000 0.75000000000000 196.967 > 109 140 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 109 141 Au 0.83333333333333 0.25000000000000 0.75000000000000 196.967 > 109 142 Au 0.16666666666667 0.75000000000000 0.75000000000000 196.967 > 109 143 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 109 144 Au 0.83333333333333 0.75000000000000 0.75000000000000 196.967 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5599164 0.0000000 0.0000000 0.0000000 4.3578897 0.0000000 0.0000000 0.0000000 5.9930300 -------------------------- Born effective charges -------------------------- 1 S -0.7438183 0.0000000 0.0000000 0.0000000 -1.4991803 0.0000000 0.0000000 0.0000000 -1.8249314 2 S -0.7438183 0.0000000 0.0000000 0.0000000 -1.4991803 0.0000000 0.0000000 0.0000000 -1.8249314 3 Rb 1.3685691 0.0000000 0.0000000 0.0000000 1.3504693 0.0000000 0.0000000 0.0000000 1.2066296 4 Rb 1.3685691 0.0000000 0.0000000 0.0000000 1.3504693 0.0000000 0.0000000 0.0000000 1.2066296 5 Au -0.6247508 0.0000000 0.0000000 0.0000000 0.1487110 -0.6715578 0.0000000 -1.1900823 0.6183018 6 Au -0.6247508 0.0000000 0.0000000 0.0000000 0.1487110 0.6715578 0.0000000 1.1900823 0.6183018 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) 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 ... [ 10 10 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: 0.74, Number of G-points: 295, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/155) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 5.108 ( 0.000 0.000 0.000) 0.000 9.762 ( 0.000 0.000 0.000) 0.000 9.844 ( 0.000 0.000 0.000) 0.000 9.879 ( 0.000 0.000 0.000) 0.000 9.919 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/155) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( 5.002 -11.180 0.000) 12.248 0.314 ( 3.729 -20.188 0.000) 20.530 0.429 ( 24.807 -3.235 0.000) 25.017 1.072 ( 19.007 0.582 0.000) 19.016 1.210 ( 0.293 -0.874 0.000) 0.922 1.555 ( -0.302 0.051 0.000) 0.306 2.065 ( -0.185 7.338 0.000) 7.340 2.191 ( 1.891 5.672 0.000) 5.979 2.230 ( -0.164 -5.664 0.000) 5.666 2.249 ( 3.004 4.040 0.000) 5.035 2.536 ( 0.933 -3.431 0.000) 3.556 2.749 ( -9.468 -10.737 0.000) 14.315 3.949 ( -2.983 -0.063 0.000) 2.983 5.289 ( 8.760 14.461 0.000) 16.908 9.765 ( 0.160 -0.231 0.000) 0.281 9.829 ( -0.188 1.528 0.000) 1.539 9.894 ( 0.296 -1.503 0.000) 1.531 10.090 ( -11.917 -14.242 0.000) 18.570 ======================= Grid point 2 (3/155) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 4.405 -10.152 0.000) 11.067 0.602 ( 3.101 -17.858 0.000) 18.125 0.816 ( 20.343 -3.314 0.000) 20.611 1.229 ( 0.321 -1.357 0.000) 1.395 1.413 ( 25.241 0.790 0.000) 25.254 1.547 ( -0.527 0.129 0.000) 0.542 1.970 ( -0.258 7.366 0.000) 7.370 2.146 ( 0.454 3.983 0.000) 4.009 2.245 ( 1.479 2.344 0.000) 2.771 2.288 ( -0.318 -4.385 0.000) 4.397 2.597 ( 0.571 -4.128 0.000) 4.168 2.745 ( 0.045 -0.915 0.000) 0.916 3.884 ( -5.586 -0.106 0.000) 5.587 5.231 ( 0.697 6.278 0.000) 6.317 9.774 ( 0.426 -0.471 0.000) 0.635 9.808 ( -0.141 1.449 0.000) 1.456 9.917 ( 0.306 -1.392 0.000) 1.425 10.080 ( -5.611 -5.531 0.000) 7.879 ======================= Grid point 3 (4/155) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 3.432 -8.184 0.000) 8.875 0.840 ( 2.280 -13.912 0.000) 14.097 1.112 ( 13.417 -2.583 0.000) 13.664 1.249 ( 0.079 -1.284 0.000) 1.286 1.536 ( -0.596 0.246 0.000) 0.645 1.773 ( 22.500 0.884 0.000) 22.517 1.881 ( -0.212 6.332 0.000) 6.335 2.115 ( 0.985 2.741 0.000) 2.913 2.231 ( -0.312 1.616 0.000) 1.646 2.328 ( -0.357 -2.952 0.000) 2.974 2.647 ( -0.040 -3.285 0.000) 3.286 2.785 ( 5.430 1.261 0.000) 5.575 3.789 ( -6.861 -0.191 0.000) 6.863 5.164 ( -1.823 2.865 0.000) 3.395 9.789 ( 0.678 -0.655 0.000) 0.943 9.791 ( -0.080 1.072 0.000) 1.075 9.936 ( 0.234 -0.994 0.000) 1.021 10.056 ( -3.527 -2.024 0.000) 4.066 ======================= Grid point 4 (5/155) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 1.984 -4.828 0.000) 5.220 1.004 ( 1.265 -7.887 0.000) 7.988 1.262 ( -0.131 -0.734 0.000) 0.746 1.282 ( 6.115 -1.250 0.000) 6.241 1.525 ( -0.420 0.285 0.000) 0.507 1.815 ( -0.092 3.789 0.000) 3.790 2.036 ( 11.655 1.083 0.000) 11.705 2.116 ( 2.402 0.520 0.000) 2.457 2.202 ( -0.111 1.611 0.000) 1.615 2.351 ( -0.238 -1.474 0.000) 1.493 2.679 ( 0.101 -1.791 0.000) 1.794 2.858 ( 4.845 0.742 0.000) 4.902 3.697 ( -5.079 -0.282 0.000) 5.086 5.111 ( -1.780 1.050 0.000) 2.067 9.780 ( -0.034 0.566 0.000) 0.567 9.808 ( 0.637 -0.580 0.000) 0.862 9.948 ( 0.124 -0.507 0.000) 0.522 10.027 ( -2.008 -0.376 0.000) 2.043 ======================= Grid point 5 (6/155) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 -0.000 0.000) 0.000 1.265 ( 0.000 -0.000 0.000) 0.000 1.335 ( 0.000 -0.000 0.000) 0.000 1.519 ( 0.000 -0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 -0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 -0.000 0.000) 0.000 2.358 ( 0.000 -0.000 0.000) 0.000 2.691 ( 0.000 -0.000 0.000) 0.000 2.892 ( 0.000 -0.000 0.000) 0.000 3.658 ( 0.000 -0.000 0.000) 0.000 5.090 ( 0.000 -0.000 0.000) 0.000 9.776 ( 0.000 -0.000 0.000) 0.000 9.817 ( 0.000 -0.000 0.000) 0.000 9.952 ( 0.000 -0.000 0.000) 0.000 10.013 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 12 (7/155) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 7.910 0.000 0.000) 7.910 0.258 ( 8.125 0.000 0.000) 8.125 0.780 ( 21.913 0.000 0.000) 21.913 1.211 ( 0.514 0.000 0.000) 0.514 1.424 ( 25.214 0.000 0.000) 25.214 1.549 ( -0.500 -0.000 0.000) 0.500 2.133 ( -0.926 -0.000 0.000) 0.926 2.165 ( 0.266 0.000 0.000) 0.266 2.231 ( -0.798 -0.000 0.000) 0.798 2.316 ( -0.467 -0.000 0.000) 0.467 2.531 ( 0.474 0.000 0.000) 0.474 2.648 ( 5.868 0.000 0.000) 5.868 3.880 ( -5.807 -0.000 0.000) 5.807 5.380 ( -5.925 -0.000 0.000) 5.925 9.772 ( 0.610 0.000 0.000) 0.610 9.831 ( -0.815 -0.000 0.000) 0.815 9.895 ( 0.980 0.000 0.000) 0.980 9.930 ( 0.700 0.000 0.000) 0.700 ======================= Grid point 13 (8/155) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 6.643 -5.264 0.000) 8.476 0.460 ( 5.448 -13.396 0.000) 14.462 1.072 ( 15.609 -0.716 0.000) 15.626 1.223 ( 0.452 -0.628 0.000) 0.774 1.540 ( -0.543 0.081 0.000) 0.549 1.795 ( 23.085 0.595 0.000) 23.093 2.053 ( -0.624 6.902 0.000) 6.930 2.203 ( 0.398 3.244 0.000) 3.268 2.223 ( -0.212 -5.325 0.000) 5.330 2.287 ( -0.318 2.639 0.000) 2.658 2.559 ( 0.459 -2.859 0.000) 2.895 2.758 ( 4.662 -2.700 0.000) 5.387 3.780 ( -7.336 -0.358 0.000) 7.345 5.257 ( -5.460 3.481 0.000) 6.475 9.782 ( 0.935 0.079 0.000) 0.938 9.813 ( -0.943 0.582 0.000) 1.108 9.915 ( 1.080 -0.557 0.000) 1.215 9.969 ( -0.514 -3.783 0.000) 3.818 ======================= Grid point 14 (9/155) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 4.954 -6.101 0.000) 7.859 0.705 ( 3.686 -14.457 0.000) 14.920 1.237 ( 0.134 -0.873 0.000) 0.884 1.262 ( 8.383 -0.295 0.000) 8.388 1.531 ( -0.407 0.190 0.000) 0.449 1.958 ( -0.565 6.923 0.000) 6.946 2.076 ( 14.809 1.679 0.000) 14.904 2.172 ( 1.172 3.554 0.000) 3.742 2.248 ( -0.941 2.231 0.000) 2.422 2.279 ( -0.246 -4.256 0.000) 4.263 2.606 ( 0.321 -3.584 0.000) 3.599 2.843 ( 2.304 -2.096 0.000) 3.115 3.682 ( -5.776 -0.736 0.000) 5.823 5.152 ( -3.639 2.039 0.000) 4.172 9.792 ( -0.933 0.402 0.000) 1.016 9.798 ( 1.131 -0.118 0.000) 1.137 9.937 ( 0.966 -0.364 0.000) 1.032 9.994 ( -0.916 -2.152 0.000) 2.339 ======================= Grid point 15 (10/155) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 3.277 -4.559 0.000) 5.615 0.915 ( 2.687 -11.331 0.000) 11.645 1.248 ( -0.173 -0.925 0.000) 0.941 1.334 ( 1.443 0.505 0.000) 1.529 1.524 ( -0.100 0.268 0.000) 0.286 1.870 ( -0.491 5.770 0.000) 5.791 2.146 ( 0.893 3.492 0.000) 3.604 2.174 ( 1.295 3.027 0.000) 3.292 2.215 ( -1.154 0.170 0.000) 1.166 2.320 ( -0.104 -2.979 0.000) 2.980 2.652 ( 0.224 -2.972 0.000) 2.981 2.868 ( -2.598 -2.095 0.000) 3.338 3.644 ( -0.271 -0.975 0.000) 1.012 5.100 ( -1.004 0.723 0.000) 1.238 9.776 ( -0.884 -0.011 0.000) 0.884 9.816 ( 0.955 -0.024 0.000) 0.956 9.953 ( 0.791 0.019 0.000) 0.791 10.001 ( -0.271 -0.922 0.000) 0.961 ======================= Grid point 16 (11/155) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 1.386 -0.772 0.000) 1.586 1.051 ( 1.838 -4.615 0.000) 4.967 1.257 ( -0.144 -0.968 0.000) 0.979 1.299 ( -5.047 0.568 0.000) 5.078 1.523 ( 0.308 0.163 0.000) 0.349 1.807 ( -0.420 3.179 0.000) 3.207 2.041 ( -12.326 1.178 0.000) 12.382 2.146 ( -0.800 2.680 0.000) 2.797 2.181 ( -0.040 0.546 0.000) 0.548 2.349 ( 0.125 -1.608 0.000) 1.612 2.681 ( -0.039 -1.560 0.000) 1.561 2.818 ( -7.285 -2.398 0.000) 7.669 3.692 ( 4.736 -0.645 0.000) 4.779 5.099 ( 1.096 -0.083 0.000) 1.099 9.766 ( -0.783 -0.501 0.000) 0.930 9.823 ( 0.230 0.568 0.000) 0.613 9.960 ( 0.597 0.443 0.000) 0.744 10.019 ( 1.362 -0.848 0.000) 1.605 ======================= Grid point 17 (12/155) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.446 4.192 0.000) 4.216 1.062 ( -1.837 4.325 0.000) 4.699 1.174 ( -9.394 0.834 0.000) 9.431 1.266 ( 0.047 -0.392 0.000) 0.395 1.530 ( 0.624 -0.145 0.000) 0.641 1.760 ( -22.708 -0.192 0.000) 22.709 1.785 ( -0.308 -0.643 0.000) 0.713 2.100 ( -0.668 1.827 0.000) 1.945 2.201 ( 1.366 -0.671 0.000) 1.522 2.363 ( 0.307 -0.141 0.000) 0.338 2.687 ( -1.407 -0.891 0.000) 1.666 2.726 ( -7.404 -2.218 0.000) 7.729 3.786 ( 6.309 -0.411 0.000) 6.323 5.124 ( 1.298 -0.678 0.000) 1.464 9.765 ( -0.618 -0.989 0.000) 1.167 9.811 ( -0.286 1.047 0.000) 1.086 9.960 ( 0.402 0.869 0.000) 0.958 10.064 ( 3.002 -0.971 0.000) 3.155 ======================= Grid point 18 (13/155) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -1.541 8.422 0.000) 8.562 0.860 ( -16.187 4.541 0.000) 16.811 1.022 ( -2.867 10.000 0.000) 10.402 1.263 ( -0.010 0.888 0.000) 0.888 1.391 ( -25.618 -0.834 0.000) 25.631 1.543 ( 0.611 -0.236 0.000) 0.655 1.814 ( -0.098 -4.446 0.000) 4.447 2.088 ( 0.237 -0.379 0.000) 0.447 2.217 ( -0.538 -0.411 0.000) 0.677 2.361 ( 0.336 1.408 0.000) 1.447 2.663 ( -4.802 -4.661 0.000) 6.692 2.685 ( 0.577 1.158 0.000) 1.294 3.880 ( 5.116 -0.401 0.000) 5.131 5.147 ( -0.221 -1.319 0.000) 1.337 9.772 ( -0.399 -1.413 0.000) 1.469 9.793 ( -0.260 1.059 0.000) 1.090 9.951 ( 0.212 1.278 0.000) 1.296 10.129 ( 4.165 -0.620 0.000) 4.211 ======================= Grid point 19 (14/155) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( -21.103 4.812 0.000) 21.645 0.514 ( -1.591 11.445 0.000) 11.555 0.823 ( -1.036 17.214 0.000) 17.245 1.046 ( -19.608 -1.228 0.000) 19.646 1.246 ( -0.113 1.674 0.000) 1.678 1.552 ( 0.337 -0.146 0.000) 0.367 1.884 ( 0.041 -6.754 0.000) 6.754 2.114 ( 1.204 -2.033 0.000) 2.363 2.195 ( -2.603 -0.318 0.000) 2.622 2.338 ( 0.207 2.969 0.000) 2.976 2.633 ( -0.704 2.768 0.000) 2.856 2.741 ( 2.325 -5.915 0.000) 6.356 3.944 ( 2.608 -0.384 0.000) 2.636 5.144 ( -2.569 -1.384 0.000) 2.918 9.779 ( -0.071 0.845 0.000) 0.848 9.787 ( -0.162 -1.727 0.000) 1.734 9.935 ( 0.053 1.623 0.000) 1.624 10.205 ( 4.877 -0.530 0.000) 4.905 ======================= Grid point 20 (15/155) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( -0.000 7.857 0.000) 7.857 0.345 ( -0.000 13.349 0.000) 13.349 0.574 ( -0.000 21.543 0.000) 21.543 0.899 ( 0.000 -1.377 0.000) 1.377 1.223 ( -0.000 1.583 0.000) 1.583 1.556 ( 0.000 -0.089 0.000) 0.089 1.974 ( 0.000 -7.530 0.000) 7.530 2.153 ( -0.000 0.764 0.000) 0.764 2.177 ( 0.000 -4.140 0.000) 4.140 2.294 ( -0.000 4.432 0.000) 4.432 2.582 ( -0.000 4.399 0.000) 4.399 2.857 ( 0.000 -6.560 0.000) 6.560 3.968 ( 0.000 -0.286 0.000) 0.286 5.113 ( -0.000 0.387 0.000) 0.387 9.770 ( -0.000 0.579 0.000) 0.579 9.808 ( 0.000 -1.867 0.000) 1.867 9.914 ( -0.000 1.808 0.000) 1.808 10.273 ( 0.000 -1.805 0.000) 1.805 ======================= Grid point 23 (16/155) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 6.149 0.000 0.000) 6.149 0.483 ( 6.553 0.000 0.000) 6.553 1.226 ( 0.381 0.000 0.000) 0.381 1.260 ( 9.473 0.000 0.000) 9.473 1.534 ( -0.392 -0.000 0.000) 0.392 2.097 ( -1.329 -0.000 0.000) 1.329 2.098 ( 15.336 0.000 0.000) 15.336 2.175 ( 0.374 0.000 0.000) 0.374 2.233 ( 1.036 0.000 0.000) 1.036 2.292 ( -1.327 -0.000 0.000) 1.327 2.549 ( 0.561 0.000 0.000) 0.561 2.796 ( 1.681 0.000 0.000) 1.681 3.671 ( -6.006 -0.000 0.000) 6.006 5.185 ( -5.505 -0.000 0.000) 5.505 9.797 ( -1.374 -0.000 0.000) 1.374 9.799 ( 1.198 0.000 0.000) 1.198 9.932 ( 1.390 0.000 0.000) 1.390 9.956 ( 0.896 0.000 0.000) 0.896 ======================= Grid point 24 (17/155) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 5.224 -3.004 0.000) 6.026 0.615 ( 4.555 -9.524 0.000) 10.557 1.232 ( 0.131 -0.301 0.000) 0.328 1.353 ( 3.215 0.646 0.000) 3.279 1.529 ( -0.125 0.097 0.000) 0.159 2.029 ( -0.917 6.069 0.000) 6.138 2.212 ( -2.861 0.185 0.000) 2.867 2.220 ( 0.018 -4.660 0.000) 4.660 2.236 ( 1.431 2.725 0.000) 3.078 2.268 ( 2.923 3.034 0.000) 4.213 2.573 ( 0.569 -2.398 0.000) 2.464 2.795 ( -4.315 -2.904 0.000) 5.202 3.622 ( -0.355 -0.569 0.000) 0.671 5.119 ( -2.333 0.556 0.000) 2.398 9.775 ( -1.427 -0.007 0.000) 1.427 9.818 ( 1.385 0.137 0.000) 1.392 9.953 ( 1.275 0.012 0.000) 1.275 9.975 ( 0.547 -0.879 0.000) 1.035 ======================= Grid point 25 (18/155) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 3.665 -3.648 0.000) 5.171 0.812 ( 3.195 -12.147 0.000) 12.561 1.237 ( -0.135 -0.447 0.000) 0.467 1.337 ( -3.320 1.976 0.000) 3.864 1.528 ( 0.186 0.159 0.000) 0.245 1.937 ( -0.729 6.476 0.000) 6.517 2.062 ( -15.229 0.330 0.000) 15.233 2.217 ( 1.388 3.410 0.000) 3.682 2.255 ( 0.935 4.247 0.000) 4.349 2.275 ( 0.035 -4.171 0.000) 4.171 2.615 ( 0.021 -3.187 0.000) 3.188 2.738 ( -8.601 -4.094 0.000) 9.525 3.671 ( 5.086 -0.806 0.000) 5.149 5.101 ( 0.459 0.192 0.000) 0.498 9.756 ( -1.311 -0.288 0.000) 1.342 9.835 ( 1.140 0.438 0.000) 1.222 9.969 ( 1.024 0.252 0.000) 1.055 9.994 ( 0.702 -0.995 0.000) 1.217 ======================= Grid point 26 (19/155) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 2.061 -1.768 0.000) 2.715 0.993 ( 2.171 -9.991 0.000) 10.224 1.204 ( -10.237 2.938 0.000) 10.650 1.242 ( -0.194 -0.879 0.000) 0.900 1.531 ( 0.463 0.119 0.000) 0.478 1.759 ( -23.606 0.008 0.000) 23.606 1.853 ( -0.617 5.410 0.000) 5.445 2.186 ( 0.081 4.161 0.000) 4.162 2.221 ( 1.397 2.804 0.000) 3.133 2.322 ( 0.183 -3.103 0.000) 3.108 2.612 ( -8.325 -3.946 0.000) 9.213 2.681 ( -1.809 -2.527 0.000) 3.107 3.772 ( 6.384 -0.630 0.000) 6.415 5.117 ( 1.321 -0.082 0.000) 1.324 9.744 ( -1.072 -0.673 0.000) 1.266 9.838 ( 0.396 1.070 0.000) 1.141 9.978 ( 0.748 0.556 0.000) 0.932 10.028 ( 1.703 -1.681 0.000) 2.393 ======================= Grid point 27 (20/155) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 0.556 2.362 0.000) 2.427 0.958 ( -16.624 3.455 0.000) 16.979 1.105 ( 0.595 -3.590 0.000) 3.638 1.254 ( -0.041 -1.331 0.000) 1.331 1.377 ( -25.752 -0.407 0.000) 25.755 1.539 ( 0.586 -0.049 0.000) 0.588 1.792 ( -0.469 2.808 0.000) 2.847 2.135 ( 0.375 3.837 0.000) 3.855 2.219 ( 0.630 0.872 0.000) 1.076 2.356 ( 0.267 -1.761 0.000) 1.781 2.528 ( -7.767 -4.681 0.000) 9.068 2.698 ( 0.196 -0.964 0.000) 0.984 3.868 ( 5.063 -0.524 0.000) 5.090 5.134 ( 0.627 -0.053 0.000) 0.629 9.741 ( -0.733 -1.069 0.000) 1.296 9.824 ( -0.052 1.407 0.000) 1.408 9.978 ( 0.475 0.879 0.000) 1.000 10.086 ( 2.435 -2.424 0.000) 3.436 ======================= Grid point 28 (21/155) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -18.105 4.972 0.000) 18.776 0.745 ( -0.271 6.752 0.000) 6.757 0.997 ( -18.445 -1.419 0.000) 18.499 1.129 ( -1.420 5.162 0.000) 5.353 1.267 ( 0.013 -0.459 0.000) 0.459 1.548 ( 0.399 -0.174 0.000) 0.435 1.775 ( -0.208 -1.118 0.000) 1.137 2.111 ( 1.226 2.067 0.000) 2.404 2.204 ( -1.427 0.689 0.000) 1.584 2.372 ( 0.194 -0.227 0.000) 0.298 2.524 ( -2.547 -7.572 0.000) 7.989 2.705 ( 0.284 0.419 0.000) 0.506 3.933 ( 2.632 -0.480 0.000) 2.675 5.135 ( -0.292 0.211 0.000) 0.360 9.748 ( -0.347 -1.409 0.000) 1.452 9.806 ( -0.069 1.318 0.000) 1.320 9.970 ( 0.213 1.203 0.000) 1.222 10.155 ( 2.139 -2.913 0.000) 3.614 ======================= Grid point 29 (22/155) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( -0.000 6.923 0.000) 6.923 0.638 ( -0.000 9.944 0.000) 9.944 0.857 ( 0.000 -1.888 0.000) 1.888 1.010 ( -0.000 12.759 0.000) 12.759 1.263 ( -0.000 1.040 0.000) 1.040 1.553 ( 0.000 -0.155 0.000) 0.155 1.812 ( 0.000 -4.759 0.000) 4.759 2.114 ( 0.000 -0.365 0.000) 0.365 2.176 ( -0.000 0.962 0.000) 0.962 2.366 ( -0.000 1.392 0.000) 1.392 2.609 ( 0.000 -6.895 0.000) 6.895 2.703 ( 0.000 -0.675 0.000) 0.675 3.959 ( 0.000 -0.432 0.000) 0.432 5.126 ( -0.000 0.562 0.000) 0.562 9.764 ( 0.000 -1.648 0.000) 1.648 9.790 ( -0.000 1.082 0.000) 1.082 9.955 ( -0.000 1.484 0.000) 1.484 10.212 ( 0.000 -3.066 0.000) 3.066 ======================= Grid point 34 (23/155) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 4.017 0.000 0.000) 4.017 0.650 ( 4.405 0.000 0.000) 4.405 1.232 ( 0.056 0.000 0.000) 0.056 1.366 ( -2.503 -0.000 0.000) 2.503 1.530 ( 0.145 0.000 0.000) 0.145 2.058 ( -1.130 -0.000 0.000) 1.130 2.064 ( -15.626 -0.000 0.000) 15.626 2.186 ( 0.312 0.000 0.000) 0.312 2.288 ( 2.302 0.000 0.000) 2.302 2.311 ( 0.396 0.000 0.000) 0.396 2.572 ( 1.071 0.000 0.000) 1.071 2.661 ( -9.990 -0.000 0.000) 9.990 3.660 ( 5.349 0.000 0.000) 5.349 5.104 ( 0.066 0.000 0.000) 0.066 9.753 ( -1.492 -0.000 0.000) 1.492 9.842 ( 1.506 0.000 0.000) 1.506 9.972 ( 1.161 0.000 0.000) 1.161 9.979 ( 0.604 0.000 0.000) 0.604 ======================= Grid point 35 (24/155) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 3.146 -2.057 0.000) 3.759 0.727 ( 2.760 -8.205 0.000) 8.657 1.233 ( -0.057 -0.033 0.000) 0.065 1.267 ( -9.346 1.609 0.000) 9.483 1.533 ( 0.332 0.047 0.000) 0.335 1.758 ( -24.039 -0.109 0.000) 24.039 2.002 ( -0.754 5.506 0.000) 5.557 2.223 ( 0.143 -4.243 0.000) 4.246 2.281 ( 0.779 3.598 0.000) 3.682 2.310 ( 0.664 2.531 0.000) 2.616 2.516 ( -9.674 -3.035 0.000) 10.139 2.607 ( 0.091 -2.716 0.000) 2.718 3.760 ( 6.740 -0.298 0.000) 6.746 5.116 ( 1.241 -0.013 0.000) 1.241 9.732 ( -1.300 -0.238 0.000) 1.322 9.860 ( 1.236 0.605 0.000) 1.376 9.987 ( 0.887 0.189 0.000) 0.907 9.993 ( 0.601 -0.909 0.000) 1.090 ======================= Grid point 36 (25/155) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 1.836 -2.345 0.000) 2.978 0.878 ( -0.145 -10.489 0.000) 10.490 1.055 ( -13.843 2.255 0.000) 14.025 1.232 ( -0.117 -0.218 0.000) 0.247 1.367 ( -26.621 -0.376 0.000) 26.623 1.538 ( 0.403 0.002 0.000) 0.403 1.917 ( -0.524 6.337 0.000) 6.359 2.238 ( -0.282 3.927 0.000) 3.937 2.271 ( -0.271 3.031 0.000) 3.043 2.279 ( 0.152 -4.245 0.000) 4.248 2.437 ( -6.117 -2.996 0.000) 6.811 2.646 ( 0.374 -2.792 0.000) 2.817 3.857 ( 5.248 -0.350 0.000) 5.260 5.135 ( 1.008 0.033 0.000) 1.009 9.720 ( -0.935 -0.578 0.000) 1.099 9.860 ( 0.488 1.461 0.000) 1.540 9.994 ( 0.583 0.432 0.000) 0.726 10.025 ( 1.098 -2.250 0.000) 2.503 ======================= Grid point 37 (26/155) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -15.726 3.544 0.000) 16.120 0.825 ( 0.660 -0.200 0.000) 0.690 0.948 ( -16.376 -2.970 0.000) 16.643 1.096 ( -3.603 -6.122 0.000) 7.104 1.238 ( -0.060 -0.977 0.000) 0.979 1.545 ( 0.311 -0.105 0.000) 0.329 1.837 ( -0.301 5.350 0.000) 5.359 2.192 ( 0.621 3.390 0.000) 3.446 2.232 ( -1.297 1.878 0.000) 2.283 2.328 ( 0.136 -3.245 0.000) 3.247 2.399 ( -2.759 -2.194 0.000) 3.524 2.682 ( 0.220 -2.147 0.000) 2.158 3.922 ( 2.741 -0.374 0.000) 2.767 5.143 ( 0.298 0.289 0.000) 0.415 9.719 ( -0.469 -0.929 0.000) 1.041 9.843 ( 0.052 1.736 0.000) 1.737 9.994 ( 0.283 0.697 0.000) 0.752 10.077 ( 1.088 -3.211 0.000) 3.390 ======================= Grid point 38 (27/155) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -0.000 5.432 0.000) 5.432 0.809 ( -0.000 3.525 0.000) 3.525 0.812 ( 0.000 -1.706 0.000) 1.706 1.149 ( 0.000 -1.902 0.000) 1.902 1.254 ( 0.000 -1.457 0.000) 1.457 1.549 ( 0.000 -0.167 0.000) 0.167 1.784 ( -0.000 2.701 0.000) 2.701 2.162 ( -0.000 3.742 0.000) 3.742 2.197 ( -0.000 0.716 0.000) 0.716 2.361 ( 0.000 -1.831 0.000) 1.831 2.422 ( 0.000 -5.226 0.000) 5.226 2.703 ( 0.000 -0.981 0.000) 0.981 3.948 ( 0.000 -0.407 0.000) 0.407 5.139 ( -0.000 0.504 0.000) 0.504 9.729 ( 0.000 -1.223 0.000) 1.223 9.823 ( -0.000 1.572 0.000) 1.572 9.986 ( -0.000 0.971 0.000) 0.971 10.129 ( 0.000 -3.544 0.000) 3.544 ======================= Grid point 45 (28/155) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 1.845 0.000 0.000) 1.845 0.749 ( 2.145 0.000 0.000) 2.145 1.087 ( -15.188 -0.000 0.000) 15.188 1.232 ( -0.021 -0.000 0.000) 0.021 1.361 ( -27.022 -0.000 0.000) 27.022 1.539 ( 0.327 0.000 0.000) 0.327 2.032 ( -0.578 -0.000 0.000) 0.578 2.193 ( 0.166 0.000 0.000) 0.166 2.309 ( -0.126 -0.000 0.000) 0.126 2.314 ( -4.693 -0.000 0.000) 4.693 2.387 ( -1.401 -0.000 0.000) 1.401 2.599 ( 0.630 0.000 0.000) 0.630 3.852 ( 5.359 0.000 0.000) 5.359 5.135 ( 1.136 0.000 0.000) 1.136 9.713 ( -1.005 -0.000 0.000) 1.005 9.883 ( 1.106 0.000 0.000) 1.106 9.992 ( 0.225 0.000 0.000) 0.225 9.999 ( 0.608 0.000 0.000) 0.608 ======================= Grid point 46 (29/155) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -3.226 -3.698 0.000) 4.907 0.784 ( 1.026 -1.690 0.000) 1.977 0.853 ( -12.278 -0.933 0.000) 12.314 0.991 ( -19.331 -1.579 0.000) 19.395 1.231 ( -0.027 0.111 0.000) 0.115 1.543 ( 0.214 -0.042 0.000) 0.218 1.986 ( -0.272 5.398 0.000) 5.405 2.227 ( 0.077 -4.188 0.000) 4.188 2.238 ( -3.062 0.618 0.000) 3.124 2.294 ( -0.115 2.123 0.000) 2.126 2.391 ( 0.320 0.539 0.000) 0.627 2.620 ( 0.306 -2.053 0.000) 2.075 3.916 ( 2.817 -0.141 0.000) 2.820 5.148 ( 0.552 0.106 0.000) 0.562 9.703 ( -0.534 -0.327 0.000) 0.627 9.886 ( 0.444 1.460 0.000) 1.526 10.005 ( 0.303 0.223 0.000) 0.376 10.008 ( 0.310 -2.030 0.000) 2.054 ======================= Grid point 47 (30/155) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -0.000 3.743 0.000) 3.743 0.772 ( 0.000 -1.665 0.000) 1.665 0.816 ( 0.000 -1.919 0.000) 1.919 0.972 ( 0.000 -9.916 0.000) 9.916 1.231 ( 0.000 -0.153 0.000) 0.153 1.546 ( 0.000 -0.110 0.000) 0.110 1.909 ( -0.000 6.371 0.000) 6.371 2.210 ( -0.000 0.358 0.000) 0.358 2.258 ( -0.000 3.425 0.000) 3.425 2.282 ( 0.000 -4.320 0.000) 4.320 2.380 ( -0.000 0.898 0.000) 0.898 2.653 ( 0.000 -2.656 0.000) 2.656 3.940 ( 0.000 -0.246 0.000) 0.246 5.149 ( -0.000 0.293 0.000) 0.293 9.705 ( 0.000 -0.661 0.000) 0.661 9.867 ( -0.000 1.941 0.000) 1.941 10.003 ( -0.000 0.458 0.000) 0.458 10.044 ( 0.000 -3.149 0.000) 3.149 ======================= Grid point 57 (31/155) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -0.000 0.000 0.000) 0.000 0.731 ( 0.000 -0.000 0.000) 0.000 0.781 ( 0.000 -0.000 0.000) 0.000 0.817 ( 0.000 -0.000 0.000) 0.000 1.232 ( 0.000 -0.000 0.000) 0.000 1.544 ( 0.000 -0.000 0.000) 0.000 2.023 ( 0.000 -0.000 0.000) 0.000 2.196 ( 0.000 -0.000 0.000) 0.000 2.215 ( 0.000 -0.000 0.000) 0.000 2.307 ( 0.000 -0.000 0.000) 0.000 2.402 ( 0.000 -0.000 0.000) 0.000 2.609 ( 0.000 -0.000 0.000) 0.000 3.936 ( 0.000 -0.000 0.000) 0.000 5.153 ( 0.000 -0.000 0.000) 0.000 9.697 ( 0.000 -0.000 0.000) 0.000 9.901 ( 0.000 -0.000 0.000) 0.000 9.995 ( 0.000 -0.000 0.000) 0.000 10.009 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 103 (32/155) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.170 ( 0.000 0.000 8.776) 8.776 0.284 ( 0.000 0.000 14.938) 14.938 0.338 ( 0.000 0.000 17.693) 17.693 0.882 ( 0.000 0.000 -3.460) 3.460 1.601 ( 0.000 0.000 4.269) 4.269 1.691 ( 0.000 0.000 -2.001) 2.001 2.085 ( 0.000 0.000 -5.604) 5.604 2.093 ( 0.000 0.000 -8.354) 8.354 2.129 ( 0.000 0.000 -1.461) 1.461 2.312 ( 0.000 0.000 -2.933) 2.933 2.353 ( 0.000 0.000 5.182) 5.182 2.504 ( 0.000 0.000 -1.079) 1.079 4.017 ( 0.000 0.000 4.691) 4.691 5.067 ( 0.000 0.000 -4.323) 4.323 9.773 ( 0.000 0.000 1.097) 1.097 9.857 ( 0.000 0.000 1.068) 1.068 9.934 ( 0.000 0.000 1.817) 1.817 10.321 ( 0.000 0.000 -0.941) 0.941 ======================= Grid point 104 (33/155) ======================= q-point: ( 0.10 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.191 ( 5.371 4.050 9.086) 11.305 0.447 ( 20.497 -3.316 4.269) 21.198 0.552 ( 4.556 -15.466 13.302) 20.902 1.028 ( 17.820 0.568 -4.049) 18.283 1.456 ( -8.170 7.782 11.415) 16.050 1.606 ( 0.800 -0.027 4.876) 4.942 1.993 ( -1.231 6.048 -6.176) 8.731 2.132 ( -0.496 -4.279 -6.733) 7.993 2.209 ( 5.843 5.709 -1.447) 8.296 2.303 ( -0.235 3.979 3.477) 5.289 2.441 ( 3.261 -7.571 -10.150) 13.075 2.584 ( -0.900 -9.064 -4.810) 10.301 3.995 ( -2.711 0.033 4.875) 5.578 5.127 ( 5.485 1.993 -9.125) 10.831 9.765 ( 0.222 1.179 0.775) 1.428 9.846 ( -0.403 1.193 1.088) 1.664 9.942 ( 0.277 -0.800 2.391) 2.537 10.223 ( -9.175 -1.787 5.504) 10.848 ======================= Grid point 105 (34/155) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 5.884 -8.281 -2.928) 10.573 0.734 ( 4.899 -11.744 8.334) 15.212 0.848 ( 16.748 -4.785 3.783) 17.824 1.321 ( 17.028 0.858 -5.528) 17.923 1.335 ( -1.052 0.803 7.315) 7.434 1.645 ( 5.908 -0.057 7.225) 9.333 1.904 ( -0.354 6.467 -6.061) 8.871 2.145 ( -0.929 0.745 -4.706) 4.855 2.207 ( 2.205 3.345 0.419) 4.028 2.284 ( 0.285 -0.652 -1.405) 1.575 2.555 ( 2.657 -4.192 -5.177) 7.172 2.652 ( 0.983 -3.007 -6.089) 6.862 3.935 ( -5.098 -0.010 5.357) 7.395 5.142 ( 0.956 2.936 -7.842) 8.428 9.759 ( 0.514 0.647 -0.373) 0.907 9.822 ( -0.477 1.412 0.946) 1.765 9.958 ( 0.307 -1.063 2.789) 3.000 10.139 ( -5.862 -2.507 4.693) 7.916 ======================= Grid point 106 (35/155) ======================= q-point: ( 0.30 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 4.697 -9.177 -4.659) 11.313 0.904 ( 0.796 -8.767 4.801) 10.027 1.119 ( 13.009 -1.414 0.689) 13.103 1.327 ( -0.612 -3.077 7.074) 7.738 1.478 ( 4.038 0.553 -4.933) 6.399 1.818 ( 3.954 3.432 -2.614) 5.852 1.844 ( 13.481 2.540 2.563) 13.956 2.109 ( -0.328 2.627 -3.288) 4.222 2.199 ( 0.716 1.941 -0.747) 2.200 2.305 ( -0.074 -1.946 -2.622) 3.266 2.623 ( 0.153 -3.386 -2.434) 4.173 2.722 ( 6.131 -0.008 -5.689) 8.364 3.846 ( -6.342 -0.051 6.006) 8.735 5.104 ( -1.529 1.843 -5.991) 6.452 9.764 ( 0.680 0.107 -1.438) 1.594 9.799 ( -0.372 1.092 0.555) 1.280 9.976 ( 0.352 -0.947 2.901) 3.072 10.091 ( -3.701 -1.077 3.269) 5.054 ======================= Grid point 107 (36/155) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 3.205 -6.604 -2.951) 7.912 0.970 ( -0.832 -2.500 -2.008) 3.313 1.268 ( 5.814 0.030 0.286) 5.821 1.379 ( 0.573 -4.356 8.364) 9.448 1.499 ( 0.487 0.363 -2.527) 2.599 1.767 ( -0.017 3.360 -4.717) 5.791 2.063 ( 9.352 0.663 0.217) 9.379 2.083 ( 1.752 1.832 -2.479) 3.546 2.189 ( 1.540 1.035 0.285) 1.877 2.323 ( -0.162 -1.208 -2.819) 3.071 2.654 ( -0.063 -1.773 -2.416) 2.998 2.817 ( 5.344 0.030 -4.156) 6.770 3.759 ( -4.779 -0.124 6.500) 8.069 5.061 ( -1.649 0.768 -5.155) 5.466 9.774 ( 0.580 -0.064 -2.048) 2.130 9.785 ( -0.242 0.521 0.086) 0.581 9.993 ( 0.576 -0.741 3.191) 3.327 10.051 ( -2.328 0.069 2.580) 3.476 ======================= Grid point 108 (37/155) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.000 0.000 -0.713) 0.713 0.970 ( 0.000 -0.000 -6.248) 6.248 1.310 ( 0.000 0.000 0.994) 0.994 1.416 ( 0.000 -0.000 8.691) 8.691 1.498 ( 0.000 -0.000 -2.116) 2.116 1.745 ( 0.000 -0.000 -4.510) 4.510 2.074 ( 0.000 -0.000 -6.788) 6.788 2.120 ( 0.000 -0.000 2.628) 2.628 2.220 ( 0.000 -0.000 1.146) 1.146 2.330 ( 0.000 -0.000 -2.856) 2.856 2.664 ( 0.000 -0.000 -2.567) 2.567 2.860 ( 0.000 -0.000 -3.445) 3.445 3.721 ( 0.000 -0.000 6.636) 6.636 5.043 ( 0.000 -0.000 -4.942) 4.942 9.779 ( 0.000 -0.000 0.191) 0.191 9.780 ( 0.000 -0.000 -2.580) 2.580 10.008 ( 0.000 -0.000 4.426) 4.426 10.025 ( 0.000 -0.000 1.337) 1.337 ======================= Grid point 115 (38/155) ======================= q-point: ( 0.10 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 4.660 0.000 10.317) 11.321 0.409 ( 4.738 0.000 12.756) 13.608 0.803 ( 21.050 0.000 2.554) 21.205 1.333 ( 18.398 0.000 -6.465) 19.500 1.366 ( -6.586 -0.000 10.122) 12.076 1.645 ( 6.038 0.000 6.974) 9.225 2.048 ( 0.184 0.000 -8.085) 8.087 2.070 ( -0.925 -0.000 -5.702) 5.777 2.305 ( -0.483 -0.000 -2.856) 2.897 2.324 ( -0.970 -0.000 5.460) 5.545 2.506 ( 10.041 0.000 -10.990) 14.886 2.509 ( 0.364 0.000 -1.330) 1.379 3.934 ( -5.274 -0.000 5.567) 7.668 5.199 ( 0.558 0.000 -12.631) 12.643 9.777 ( 0.254 0.000 0.770) 0.811 9.843 ( -0.920 -0.000 0.959) 1.329 9.945 ( 0.685 0.000 1.713) 1.845 10.074 ( -6.060 -0.000 10.604) 12.213 ======================= Grid point 116 (39/155) ======================= q-point: ( 0.20 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 6.660 1.445 3.318) 7.580 0.611 ( 3.339 -12.963 10.300) 16.891 1.084 ( 14.787 -0.895 1.571) 14.898 1.300 ( -2.154 0.099 6.277) 6.637 1.489 ( 3.575 0.258 -4.501) 5.754 1.844 ( 17.839 0.428 4.095) 18.308 1.981 ( 0.397 6.205 -6.159) 8.752 2.112 ( -0.473 -3.503 -6.938) 7.787 2.280 ( 0.287 2.740 -0.436) 2.790 2.292 ( -0.182 2.347 2.592) 3.501 2.533 ( 0.590 -2.780 -2.145) 3.561 2.668 ( 6.280 -3.594 -7.951) 10.750 3.842 ( -6.692 -0.203 6.391) 9.256 5.159 ( -3.001 1.920 -8.792) 9.487 9.777 ( 0.526 0.738 0.003) 0.906 9.822 ( -1.107 0.594 0.796) 1.487 9.959 ( 0.803 -0.309 2.244) 2.403 10.035 ( -2.621 -2.580 6.581) 7.539 ======================= Grid point 117 (40/155) ======================= q-point: ( 0.30 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 5.879 -5.004 -2.042) 7.986 0.800 ( 1.932 -10.714 6.742) 12.805 1.261 ( 5.306 -2.184 1.804) 6.015 1.293 ( 1.890 0.103 3.638) 4.101 1.508 ( 0.346 0.296 -2.321) 2.365 1.891 ( -0.213 6.020 -5.977) 8.486 2.089 ( 8.783 1.053 -2.041) 9.078 2.138 ( 4.721 0.762 -2.188) 5.259 2.245 ( 0.209 3.518 1.986) 4.045 2.282 ( -0.155 -1.014 -1.260) 1.624 2.580 ( 0.131 -3.675 -2.316) 4.346 2.782 ( 3.400 -2.838 -5.771) 7.274 3.750 ( -5.334 -0.468 7.033) 8.839 5.090 ( -2.802 1.399 -6.163) 6.913 9.779 ( 0.759 0.499 -1.172) 1.482 9.799 ( -1.049 0.498 0.531) 1.277 9.977 ( 0.919 -0.509 2.559) 2.766 10.031 ( -1.576 -1.550 4.059) 4.621 ======================= Grid point 118 (41/155) ======================= q-point: ( 0.40 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 4.277 -5.768 -2.625) 7.645 0.920 ( 0.624 -5.385 0.387) 5.435 1.315 ( 0.177 -3.379 6.046) 6.928 1.338 ( 1.166 -0.180 0.676) 1.360 1.504 ( -0.225 0.292 -2.010) 2.044 1.816 ( -0.446 5.030 -5.242) 7.279 2.098 ( 0.322 1.703 -6.895) 7.109 2.188 ( -1.077 4.170 2.764) 5.117 2.227 ( 1.957 0.857 1.721) 2.744 2.302 ( 0.024 -1.920 -2.268) 2.972 2.624 ( 0.073 -3.067 -2.596) 4.019 2.829 ( -1.874 -2.550 -3.947) 5.059 3.711 ( -0.332 -0.680 7.007) 7.048 5.050 ( -0.749 0.547 -5.143) 5.226 9.780 ( -0.905 0.099 0.252) 0.945 9.785 ( 0.642 0.375 -2.093) 2.221 9.999 ( 1.241 -0.549 2.932) 3.231 10.023 ( -0.967 -0.367 2.910) 3.089 ======================= Grid point 119 (42/155) ======================= q-point: (-0.50 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 1.523 -1.320 -0.935) 2.222 0.966 ( 0.765 -1.770 -5.806) 6.118 1.291 ( -4.420 1.881 0.411) 4.821 1.381 ( -0.300 -4.549 8.673) 9.798 1.495 ( -0.753 0.096 -2.736) 2.840 1.759 ( -0.580 2.800 -4.816) 5.601 2.069 ( -11.038 1.258 2.744) 11.443 2.085 ( 0.440 1.371 -6.884) 7.033 2.200 ( -0.977 2.338 2.516) 3.571 2.323 ( 0.139 -1.219 -2.685) 2.952 2.654 ( 0.019 -1.719 -2.610) 3.125 2.788 ( -7.028 -2.196 -3.110) 7.993 3.753 ( 4.450 -0.529 6.453) 7.857 5.052 ( 1.170 -0.062 -4.871) 5.010 9.769 ( -0.742 -0.391 0.114) 0.846 9.786 ( 0.183 0.541 -2.511) 2.575 10.010 ( -0.212 0.541 3.527) 3.574 10.034 ( 1.815 -1.037 1.949) 2.858 ======================= Grid point 120 (43/155) ======================= q-point: (-0.40 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -1.450 6.024 -2.742) 6.775 1.003 ( 1.592 -0.368 -4.203) 4.510 1.147 ( -11.590 1.680 -0.356) 11.716 1.404 ( -0.262 0.516 9.685) 9.703 1.466 ( -4.430 -0.373 -5.137) 6.794 1.735 ( -0.948 -0.935 -4.791) 4.973 1.834 ( -16.479 0.315 6.072) 17.565 2.076 ( 0.147 0.650 -4.546) 4.595 2.178 ( 0.360 0.510 -0.339) 0.710 2.333 ( 0.149 -0.012 -2.987) 2.990 2.665 ( -1.131 -1.069 -2.190) 2.687 2.690 ( -7.443 -1.174 -3.471) 8.296 3.842 ( 5.957 -0.394 5.863) 8.368 5.077 ( 1.366 -0.470 -4.890) 5.099 9.765 ( -0.632 -0.372 -0.709) 1.020 9.780 ( -0.109 0.110 -1.474) 1.482 9.999 ( 0.001 0.874 2.952) 3.078 10.085 ( 2.944 -1.213 2.123) 3.827 ======================= Grid point 121 (44/155) ======================= q-point: (-0.30 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -2.419 10.456 -5.446) 12.035 0.877 ( -17.283 3.611 1.352) 17.708 1.016 ( -0.373 3.564 0.069) 3.584 1.301 ( -18.839 -0.819 -6.497) 19.945 1.372 ( 0.022 3.346 9.064) 9.662 1.646 ( -5.726 -0.048 7.773) 9.655 1.764 ( -0.138 -4.026 -4.901) 6.343 2.083 ( 0.265 -1.493 -1.968) 2.484 2.182 ( -0.216 -0.118 -2.617) 2.628 2.326 ( -0.087 1.305 -3.357) 3.603 2.601 ( -5.621 -2.151 -5.376) 8.070 2.668 ( 0.695 0.817 -1.714) 2.022 3.931 ( 4.814 -0.363 5.303) 7.172 5.097 ( 0.026 -0.771 -5.057) 5.115 9.756 ( -0.516 0.211 -1.757) 1.843 9.787 ( -0.022 -1.181 0.319) 1.223 9.987 ( 0.061 1.156 2.801) 3.031 10.151 ( 3.824 -1.177 2.009) 4.477 ======================= Grid point 122 (45/155) ======================= q-point: (-0.20 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -2.225 13.204 -6.696) 14.971 0.531 ( -20.494 4.158 2.125) 21.019 0.918 ( -0.625 10.954 6.865) 12.942 1.006 ( -17.871 -0.669 -3.586) 18.240 1.351 ( 0.734 0.131 8.768) 8.800 1.607 ( -0.832 0.071 5.247) 5.313 1.830 ( 0.246 -6.269 -5.371) 8.259 2.120 ( 0.502 -3.223 -0.816) 3.362 2.166 ( -1.477 0.321 -2.581) 2.991 2.301 ( -0.206 2.297 -3.402) 4.111 2.557 ( -1.741 1.325 -7.909) 8.206 2.679 ( 1.264 -0.139 -3.418) 3.647 3.991 ( 2.493 -0.315 4.888) 5.496 5.093 ( -1.637 -0.505 -5.035) 5.318 9.748 ( -0.277 -0.066 -1.298) 1.328 9.806 ( 0.090 -1.720 0.965) 1.975 9.972 ( 0.006 1.385 2.808) 3.131 10.228 ( 4.002 -1.465 1.687) 4.583 ======================= Grid point 123 (46/155) ======================= q-point: (-0.10 0.10 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( -0.000 12.984 -4.059) 13.604 0.255 ( -0.000 5.605 5.204) 7.648 0.742 ( -0.000 16.325 11.813) 20.151 0.865 ( 0.000 -1.282 -3.335) 3.573 1.401 ( 0.000 -6.954 11.027) 13.037 1.602 ( -0.000 0.043 4.436) 4.436 1.920 ( 0.000 -7.518 -5.494) 9.312 2.140 ( -0.000 0.796 -1.421) 1.629 2.162 ( 0.000 -1.356 -3.466) 3.722 2.275 ( -0.000 0.504 -0.697) 0.860 2.503 ( -0.000 5.181 -8.891) 10.290 2.682 ( -0.000 3.224 -7.974) 8.601 4.013 ( 0.000 -0.250 4.740) 4.746 5.072 ( -0.000 0.389 -4.323) 4.341 9.751 ( 0.000 -0.686 -0.229) 0.723 9.829 ( 0.000 -1.811 1.208) 2.177 9.955 ( -0.000 1.404 2.782) 3.116 10.291 ( 0.000 -2.093 0.634) 2.187 ======================= Grid point 126 (47/155) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 4.897 0.000 5.363) 7.262 0.564 ( 5.069 0.000 7.834) 9.331 1.231 ( 3.438 0.000 1.401) 3.712 1.303 ( 4.245 0.000 3.241) 5.341 1.511 ( 0.261 0.000 -2.181) 2.197 2.017 ( 0.208 0.000 -6.190) 6.194 2.065 ( 0.888 0.000 -7.868) 7.918 2.130 ( 12.503 0.000 1.833) 12.636 2.284 ( -0.874 -0.000 -2.328) 2.486 2.317 ( 0.549 0.000 5.033) 5.063 2.521 ( 0.358 0.000 -1.948) 1.981 2.724 ( 3.076 0.000 -6.840) 7.500 3.743 ( -5.534 -0.000 7.364) 9.212 5.112 ( -3.872 -0.000 -7.030) 8.025 9.789 ( 0.560 0.000 -0.515) 0.761 9.805 ( -1.460 -0.000 0.688) 1.614 9.970 ( 0.871 0.000 1.580) 1.805 10.002 ( -0.087 -0.000 5.794) 5.794 ======================= Grid point 127 (48/155) ======================= q-point: ( 0.30 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 5.138 0.017 1.206) 5.277 0.714 ( 3.271 -9.047 6.702) 11.724 1.245 ( -0.483 -1.158 1.738) 2.144 1.367 ( 2.695 0.865 1.066) 3.025 1.509 ( -0.370 0.108 -1.938) 1.976 1.957 ( -0.772 5.551 -6.477) 8.565 2.105 ( 0.550 -2.289 -7.844) 8.190 2.220 ( -2.757 -0.027 0.458) 2.795 2.281 ( 2.046 1.480 -0.367) 2.552 2.314 ( 2.016 2.823 4.527) 5.703 2.543 ( 0.468 -2.322 -2.409) 3.378 2.745 ( -3.169 -3.315 -4.850) 6.675 3.696 ( -0.490 -0.406 7.571) 7.598 5.064 ( -1.687 0.410 -5.551) 5.816 9.782 ( -1.458 0.059 0.564) 1.564 9.797 ( 0.777 0.401 -1.497) 1.733 9.986 ( 0.850 -0.449 1.633) 1.896 10.011 ( 0.383 -0.386 4.437) 4.471 ======================= Grid point 128 (49/155) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 4.129 -3.778 -1.632) 5.829 0.858 ( 1.828 -7.486 3.038) 8.283 1.261 ( -0.806 -3.103 2.876) 4.307 1.346 ( -2.939 2.106 0.792) 3.701 1.498 ( -1.116 0.077 -2.835) 3.047 1.874 ( -0.793 5.791 -5.977) 8.360 2.092 ( -12.527 0.429 2.358) 12.754 2.126 ( 0.251 0.784 -7.313) 7.360 2.282 ( 0.029 -0.286 -0.833) 0.881 2.299 ( 1.181 4.029 3.458) 5.439 2.583 ( -0.228 -3.350 -2.924) 4.452 2.709 ( -7.469 -4.222 -2.853) 9.042 3.737 ( 4.615 -0.623 6.841) 8.276 5.054 ( 0.679 0.147 -4.920) 4.969 9.762 ( -1.278 -0.193 0.465) 1.374 9.802 ( 0.699 0.653 -2.422) 2.604 10.007 ( 0.588 -0.936 1.354) 1.748 10.020 ( 0.848 0.139 4.090) 4.179 ======================= Grid point 129 (50/155) ======================= q-point: (-0.50 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 2.249 -2.730 -1.468) 3.829 0.946 ( 1.004 -3.745 -3.635) 5.315 1.203 ( -10.414 2.014 0.153) 10.608 1.323 ( 0.289 -4.532 6.880) 8.243 1.460 ( -5.136 -0.207 -5.608) 7.607 1.791 ( -2.786 4.495 -4.662) 7.050 1.849 ( -15.113 0.859 6.009) 16.287 2.118 ( 0.866 2.053 -7.432) 7.759 2.243 ( -0.183 4.310 2.678) 5.077 2.306 ( 0.288 -1.677 -2.090) 2.695 2.588 ( -6.917 -4.058 -2.437) 8.382 2.659 ( -2.194 -2.261 -1.969) 3.715 3.830 ( 6.007 -0.533 6.011) 8.515 5.072 ( 1.438 -0.056 -4.691) 4.907 9.749 ( -0.997 -0.581 0.427) 1.230 9.799 ( 0.256 1.013 -2.902) 3.084 10.015 ( 0.167 0.236 2.449) 2.466 10.049 ( 1.875 -1.334 2.487) 3.388 ======================= Grid point 130 (51/155) ======================= q-point: (-0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.222 3.524 -2.118) 4.117 0.959 ( -15.872 2.506 -0.774) 16.087 1.005 ( 0.292 -2.242 -5.334) 5.793 1.282 ( -18.871 -0.739 -6.309) 19.911 1.387 ( 0.195 -3.435 9.129) 9.756 1.647 ( -5.399 0.455 7.600) 9.334 1.744 ( -0.971 2.408 -4.270) 4.998 2.101 ( 0.525 2.320 -5.565) 6.052 2.200 ( -0.101 2.062 -0.152) 2.070 2.328 ( 0.119 -1.062 -2.894) 3.085 2.515 ( -7.076 -3.603 -1.231) 8.035 2.674 ( 0.366 -0.978 -2.238) 2.470 3.920 ( 4.808 -0.460 5.423) 7.262 5.090 ( 0.753 0.021 -4.567) 4.629 9.746 ( -0.667 -0.901 0.341) 1.172 9.787 ( -0.063 1.041 -2.770) 2.960 10.011 ( 0.210 0.733 2.539) 2.651 10.104 ( 2.271 -2.302 1.789) 3.696 ======================= Grid point 131 (52/155) ======================= q-point: (-0.30 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -16.756 4.349 0.206) 17.312 0.697 ( -1.677 9.063 -4.211) 10.133 0.955 ( -16.236 -1.762 -3.626) 16.729 1.067 ( -1.651 0.168 -3.172) 3.580 1.403 ( 0.024 1.227 9.984) 10.060 1.609 ( -0.746 0.070 5.746) 5.795 1.726 ( -0.325 -1.247 -4.925) 5.091 2.087 ( 0.536 0.937 -3.683) 3.838 2.181 ( -0.511 0.805 -1.765) 2.006 2.333 ( -0.116 0.137 -3.774) 3.778 2.489 ( -2.821 -4.623 -2.722) 6.061 2.685 ( 0.433 0.107 -1.866) 1.918 3.981 ( 2.510 -0.415 5.038) 5.644 5.093 ( -0.131 0.295 -4.443) 4.455 9.748 ( -0.338 -0.549 -0.533) 0.836 9.778 ( -0.050 0.052 -1.485) 1.486 10.003 ( 0.124 1.052 2.566) 2.776 10.169 ( 1.916 -2.943 1.284) 3.739 ======================= Grid point 132 (53/155) ======================= q-point: (-0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( -0.000 5.929 2.077) 6.282 0.555 ( -0.000 12.316 -6.421) 13.890 0.825 ( 0.000 -1.763 -3.049) 3.522 1.032 ( -0.000 5.710 1.997) 6.049 1.373 ( -0.000 2.663 9.293) 9.667 1.603 ( -0.000 0.092 4.910) 4.911 1.762 ( 0.000 -4.640 -5.001) 6.822 2.096 ( 0.000 -1.483 -2.612) 3.004 2.163 ( -0.000 1.015 -1.310) 1.657 2.323 ( -0.000 1.373 -4.203) 4.421 2.527 ( 0.000 -3.763 -6.565) 7.567 2.686 ( -0.000 0.144 -1.650) 1.656 4.005 ( 0.000 -0.376 4.864) 4.878 5.084 ( -0.000 0.567 -4.320) 4.357 9.747 ( -0.000 0.146 -1.689) 1.695 9.786 ( 0.000 -1.354 0.388) 1.409 9.989 ( -0.000 1.298 2.676) 2.975 10.225 ( 0.000 -3.164 0.986) 3.314 ======================= Grid point 137 (54/155) ======================= q-point: ( 0.30 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 3.587 0.000 3.110) 4.748 0.699 ( 3.694 0.000 4.852) 6.098 1.230 ( -0.683 -0.000 0.357) 0.771 1.375 ( -2.523 -0.000 0.668) 2.610 1.498 ( -1.291 -0.000 -2.913) 3.186 1.982 ( -1.302 -0.000 -6.991) 7.111 2.096 ( 1.068 0.000 -7.247) 7.325 2.097 ( -13.081 -0.000 2.931) 13.405 2.309 ( -0.202 -0.000 -1.785) 1.796 2.352 ( 1.614 0.000 4.529) 4.808 2.548 ( 1.320 0.000 -1.640) 2.105 2.623 ( -9.109 -0.000 -3.728) 9.842 3.729 ( 4.775 0.000 7.068) 8.530 5.056 ( 0.376 0.000 -4.981) 4.995 9.759 ( -1.478 -0.000 0.594) 1.593 9.812 ( 0.870 0.000 -2.219) 2.383 9.993 ( 0.566 0.000 1.451) 1.557 10.021 ( 0.960 0.000 4.033) 4.146 ======================= Grid point 138 (55/155) ======================= q-point: ( 0.40 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 3.016 -0.869 0.366) 3.160 0.799 ( 2.216 -6.540 4.359) 8.166 1.211 ( -4.155 -0.389 -0.722) 4.235 1.294 ( -5.628 0.800 1.658) 5.921 1.455 ( -5.727 -0.136 -5.906) 8.228 1.850 ( -16.916 0.317 7.032) 18.322 1.931 ( -1.092 4.624 -6.340) 7.922 2.129 ( 0.802 -1.856 -7.527) 7.794 2.289 ( -0.180 1.611 -1.712) 2.358 2.357 ( 0.194 3.079 3.738) 4.847 2.488 ( -8.093 -3.057 -2.735) 9.073 2.586 ( -0.183 -2.894 -1.371) 3.208 3.819 ( 6.268 -0.246 6.207) 8.825 5.072 ( 1.395 -0.011 -4.665) 4.869 9.740 ( -1.255 -0.196 0.611) 1.409 9.821 ( 0.760 0.591 -2.942) 3.096 10.004 ( 0.404 -0.630 1.360) 1.553 10.036 ( 0.972 -0.004 3.758) 3.882 ======================= Grid point 139 (56/155) ======================= q-point: (-0.50 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 1.521 -2.962 -1.691) 3.734 0.899 ( 0.161 -5.469 0.844) 5.536 1.038 ( -14.341 2.119 -1.027) 14.533 1.263 ( -12.610 -0.951 -2.812) 12.954 1.283 ( -6.813 -2.571 0.474) 7.297 1.660 ( -6.125 0.398 9.046) 10.932 1.853 ( -0.698 5.573 -6.052) 8.256 2.150 ( 0.738 0.524 -7.990) 8.041 2.263 ( -2.206 1.506 -0.196) 2.678 2.305 ( -0.598 0.855 -0.285) 1.082 2.440 ( -4.102 -2.404 0.503) 4.781 2.624 ( 0.383 -2.686 -1.790) 3.251 3.910 ( 4.966 -0.300 5.569) 7.467 5.092 ( 1.114 0.050 -4.487) 4.623 9.728 ( -0.880 -0.521 0.625) 1.198 9.818 ( 0.331 1.268 -3.291) 3.542 10.018 ( 0.296 -0.440 1.548) 1.636 10.057 ( 1.134 -1.095 3.088) 3.467 ======================= Grid point 140 (57/155) ======================= q-point: (-0.40 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -13.308 2.430 -1.530) 13.614 0.826 ( -1.646 1.043 0.015) 1.949 0.903 ( -13.166 -2.348 -3.989) 13.956 1.028 ( -5.413 -2.105 -4.668) 7.451 1.334 ( 0.205 -5.386 7.561) 9.285 1.613 ( -0.944 0.218 6.458) 6.530 1.779 ( -0.436 4.762 -5.660) 7.410 2.140 ( 0.448 2.326 -7.057) 7.444 2.208 ( -1.633 1.204 -0.809) 2.184 2.316 ( 0.213 -1.367 -2.011) 2.441 2.410 ( -2.235 -1.122 1.491) 2.911 2.659 ( 0.298 -2.130 -1.982) 2.925 3.972 ( 2.609 -0.325 5.185) 5.814 5.101 ( 0.371 0.304 -4.365) 4.391 9.726 ( -0.431 -0.859 0.615) 1.141 9.803 ( 0.022 1.506 -3.251) 3.583 10.021 ( 0.159 0.340 2.051) 2.085 10.097 ( 1.000 -2.626 1.978) 3.436 ======================= Grid point 141 (58/155) ======================= q-point: (-0.30 0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -0.000 4.785 0.154) 4.787 0.784 ( 0.000 -1.585 -2.744) 3.168 0.784 ( -0.000 5.484 -2.463) 6.012 1.046 ( 0.000 -2.677 -5.630) 6.234 1.393 ( 0.000 -3.125 9.468) 9.971 1.606 ( -0.000 0.118 5.563) 5.564 1.730 ( -0.000 2.357 -5.389) 5.882 2.113 ( -0.000 2.348 -5.765) 6.225 2.186 ( -0.000 0.764 -1.175) 1.402 2.329 ( 0.000 -0.546 -3.124) 3.172 2.417 ( 0.000 -3.218 0.210) 3.225 2.682 ( 0.000 -1.104 -1.963) 2.252 3.996 ( 0.000 -0.353 5.013) 5.026 5.098 ( -0.000 0.510 -4.310) 4.340 9.735 ( 0.000 -1.030 0.445) 1.122 9.786 ( -0.000 1.146 -2.869) 3.089 10.015 ( -0.000 0.776 2.326) 2.452 10.143 ( 0.000 -3.285 1.343) 3.549 ======================= Grid point 148 (59/155) ======================= q-point: ( 0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 1.498 0.000 2.185) 2.650 0.784 ( 1.841 0.000 3.346) 3.818 1.066 ( -14.340 -0.000 -1.675) 14.437 1.247 ( -1.054 -0.000 1.456) 1.798 1.264 ( -19.438 -0.000 -6.610) 20.531 1.665 ( -6.338 -0.000 9.463) 11.389 1.951 ( -0.740 -0.000 -7.401) 7.438 2.123 ( 0.650 0.000 -6.369) 6.402 2.300 ( -0.166 -0.000 -2.591) 2.596 2.316 ( -7.252 -0.000 -0.941) 7.312 2.412 ( 1.057 0.000 2.787) 2.980 2.578 ( 0.677 0.000 -1.319) 1.482 3.906 ( 5.056 0.000 5.633) 7.570 5.092 ( 1.239 0.000 -4.468) 4.636 9.721 ( -0.962 -0.000 0.704) 1.192 9.837 ( 0.676 0.000 -3.503) 3.568 10.004 ( 0.201 0.000 1.344) 1.359 10.048 ( 0.686 0.000 3.677) 3.740 ======================= Grid point 149 (60/155) ======================= q-point: (-0.50 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -2.583 -0.348 -0.814) 2.731 0.827 ( -2.127 -2.382 2.625) 4.134 0.836 ( -12.410 -0.511 -1.573) 12.519 0.968 ( -14.776 -1.941 -1.580) 14.986 1.246 ( -0.186 -1.216 1.844) 2.216 1.617 ( -1.199 0.085 7.002) 7.104 1.911 ( -0.364 4.574 -7.080) 8.436 2.147 ( 0.370 -1.903 -6.923) 7.189 2.229 ( -3.268 0.522 -1.083) 3.482 2.296 ( -0.254 0.250 -2.001) 2.032 2.422 ( 0.515 1.003 2.874) 3.088 2.600 ( 0.335 -2.009 -1.436) 2.492 3.966 ( 2.675 -0.122 5.277) 5.918 5.106 ( 0.609 0.109 -4.347) 4.390 9.712 ( -0.506 -0.300 0.740) 0.945 9.838 ( 0.298 1.042 -3.719) 3.873 10.012 ( 0.137 -0.833 1.204) 1.470 10.058 ( 0.428 -0.454 3.548) 3.602 ======================= Grid point 150 (61/155) ======================= q-point: (-0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -0.000 3.276 -1.176) 3.480 0.747 ( 0.000 -1.482 -2.395) 2.817 0.811 ( 0.000 -1.589 -0.110) 1.593 0.960 ( 0.000 -4.947 -1.131) 5.075 1.275 ( 0.000 -3.820 4.541) 5.934 1.609 ( -0.000 0.082 6.137) 6.137 1.842 ( -0.000 5.667 -6.421) 8.564 2.162 ( -0.000 0.381 -7.789) 7.799 2.200 ( -0.000 0.382 -1.078) 1.144 2.298 ( 0.000 -1.191 -1.358) 1.806 2.406 ( -0.000 1.602 2.717) 3.154 2.632 ( 0.000 -2.605 -1.710) 3.116 3.989 ( 0.000 -0.213 5.133) 5.137 5.108 ( -0.000 0.296 -4.303) 4.313 9.713 ( 0.000 -0.617 0.716) 0.945 9.823 ( -0.000 1.613 -3.538) 3.888 10.023 ( 0.000 -0.411 1.435) 1.493 10.076 ( 0.000 -1.809 2.818) 3.348 ======================= Grid point 160 (62/155) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 0.000 -0.000 -2.187) 2.187 0.714 ( 0.000 -0.000 -1.730) 1.730 0.814 ( 0.000 -0.000 3.229) 3.229 0.836 ( 0.000 -0.000 2.153) 2.153 1.238 ( 0.000 -0.000 0.941) 0.941 1.610 ( 0.000 -0.000 6.364) 6.364 1.940 ( 0.000 -0.000 -7.669) 7.669 2.134 ( 0.000 -0.000 -5.956) 5.956 2.205 ( 0.000 -0.000 -1.046) 1.046 2.298 ( 0.000 -0.000 -2.641) 2.641 2.436 ( -0.000 0.000 2.949) 2.949 2.589 ( 0.000 -0.000 -1.268) 1.268 3.986 ( 0.000 -0.000 5.179) 5.179 5.112 ( 0.000 -0.000 -4.301) 4.301 9.706 ( 0.000 -0.000 0.778) 0.778 9.848 ( 0.000 -0.000 -3.980) 3.980 10.007 ( 0.000 -0.000 1.307) 1.307 10.059 ( 0.000 -0.000 3.636) 3.636 ======================= Grid point 206 (63/155) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 0.000 7.995) 7.995 0.564 ( 0.000 0.000 14.486) 14.486 0.665 ( 0.000 0.000 16.585) 16.585 0.800 ( 0.000 0.000 -4.894) 4.894 1.644 ( 0.000 0.000 -2.659) 2.659 1.703 ( 0.000 0.000 6.061) 6.061 1.927 ( 0.000 0.000 -8.691) 8.691 1.963 ( 0.000 0.000 -6.841) 6.841 2.088 ( 0.000 0.000 -2.884) 2.884 2.175 ( 0.000 0.000 -10.977) 10.977 2.438 ( 0.000 0.000 3.746) 3.746 2.508 ( 0.000 0.000 1.076) 1.076 4.144 ( 0.000 0.000 8.595) 8.595 4.948 ( 0.000 0.000 -8.064) 8.064 9.801 ( 0.000 0.000 1.691) 1.691 9.872 ( 0.000 0.000 0.395) 0.395 9.992 ( 0.000 0.000 4.173) 4.173 10.293 ( 0.000 0.000 -2.011) 2.011 ======================= Grid point 207 (64/155) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 2.601 9.322 14.964) 17.821 0.540 ( 18.597 -0.490 6.089) 19.575 0.806 ( 1.209 -12.634 12.759) 17.996 0.938 ( 16.417 0.511 -5.194) 17.227 1.565 ( -4.470 4.168 1.905) 6.402 1.718 ( 1.998 -0.211 6.436) 6.742 1.855 ( -1.616 5.887 -7.960) 10.031 1.987 ( -0.646 -3.039 -8.080) 8.657 2.139 ( 4.138 1.379 -5.416) 6.954 2.219 ( 2.699 -2.898 -10.281) 11.018 2.404 ( 0.141 1.963 4.059) 4.511 2.548 ( -0.523 -4.528 -0.573) 4.594 4.128 ( -2.035 0.064 8.945) 9.173 4.962 ( 1.336 0.061 -9.142) 9.239 9.788 ( -0.013 1.726 1.553) 2.322 9.862 ( -0.451 1.102 0.429) 1.266 10.000 ( 0.135 -0.956 3.899) 4.017 10.261 ( -3.608 -0.011 -0.335) 3.623 ======================= Grid point 208 (65/155) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 3.992 1.809 11.365) 12.181 0.847 ( 15.217 -3.386 4.361) 16.187 0.965 ( 3.817 -6.777 7.061) 10.504 1.202 ( 16.877 0.825 -6.047) 17.947 1.470 ( -3.183 0.479 5.520) 6.390 1.762 ( -0.478 5.696 -7.732) 9.615 1.784 ( 6.691 0.023 6.205) 9.125 1.997 ( -1.050 -0.643 -8.801) 8.886 2.178 ( 1.750 -0.938 -5.575) 5.918 2.257 ( 2.416 3.326 -2.071) 4.603 2.446 ( 3.974 -3.211 -2.994) 5.922 2.585 ( -0.605 -2.971 -2.090) 3.682 4.081 ( -3.948 0.124 9.798) 10.564 4.971 ( 0.116 0.528 -9.915) 9.930 9.766 ( 0.125 1.860 0.930) 2.083 9.835 ( -0.682 1.592 0.314) 1.760 10.016 ( 0.183 -1.106 3.460) 3.637 10.202 ( -3.931 -0.185 1.583) 4.241 ======================= Grid point 209 (66/155) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 4.732 -5.119 4.921) 8.533 0.989 ( -1.226 -3.061 3.909) 5.114 1.136 ( 12.512 0.302 1.222) 12.576 1.378 ( 7.535 0.861 -5.265) 9.232 1.467 ( -0.834 -4.521 6.295) 7.795 1.692 ( 0.065 4.688 -8.191) 9.438 1.917 ( 6.339 0.208 -1.627) 6.548 2.000 ( 5.507 0.779 -1.294) 5.710 2.212 ( 1.209 -0.445 -3.070) 3.330 2.244 ( 0.853 1.861 -0.260) 2.064 2.558 ( 3.416 -3.357 -4.264) 6.413 2.618 ( 2.943 -1.134 -4.387) 5.403 4.009 ( -5.065 0.190 10.854) 11.979 4.953 ( -1.415 0.587 -9.640) 9.761 9.750 ( 0.282 1.183 -0.028) 1.216 9.806 ( -0.596 1.382 0.020) 1.505 10.032 ( 0.255 -0.954 3.111) 3.264 10.150 ( -2.941 0.154 2.371) 3.781 ======================= Grid point 210 (67/155) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 4.149 -6.743 1.740) 8.106 0.953 ( -2.800 2.591 0.272) 3.825 1.278 ( 6.161 0.035 0.914) 6.229 1.434 ( 1.978 0.516 -3.808) 4.322 1.529 ( 0.239 -4.895 4.937) 6.956 1.648 ( 0.201 2.901 -7.359) 7.913 1.923 ( -0.665 0.704 -8.344) 8.400 2.146 ( 9.476 1.871 4.411) 10.619 2.220 ( 1.411 0.462 2.062) 2.541 2.250 ( -0.024 -1.116 -4.430) 4.569 2.599 ( -0.227 -1.515 -3.038) 3.402 2.714 ( 5.587 -0.931 -6.225) 8.417 3.935 ( -3.919 0.143 11.753) 12.390 4.922 ( -1.524 0.343 -9.315) 9.445 9.744 ( 0.260 0.486 -0.842) 1.006 9.786 ( -0.329 0.770 -0.233) 0.869 10.048 ( 0.457 -0.803 2.780) 2.929 10.109 ( -1.854 0.553 2.874) 3.465 ======================= Grid point 211 (68/155) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 0.000 0.000 1.875) 1.875 0.887 ( 0.000 -0.000 -1.841) 1.841 1.324 ( 0.000 -0.000 0.878) 0.878 1.444 ( 0.000 -0.000 -3.586) 3.586 1.568 ( 0.000 -0.000 4.769) 4.769 1.628 ( 0.000 -0.000 -7.492) 7.492 1.912 ( 0.000 -0.000 -7.911) 7.911 2.184 ( 0.000 -0.000 3.735) 3.735 2.255 ( 0.000 0.000 2.370) 2.370 2.257 ( -0.000 -0.000 -4.539) 4.539 2.607 ( 0.000 -0.000 -3.232) 3.232 2.767 ( 0.000 -0.000 -6.071) 6.071 3.902 ( 0.000 -0.000 12.107) 12.107 4.907 ( 0.000 -0.000 -9.216) 9.216 9.744 ( 0.000 -0.000 -1.160) 1.160 9.778 ( 0.000 -0.000 -0.322) 0.322 10.061 ( 0.000 -0.000 2.270) 2.270 10.087 ( 0.000 -0.000 3.467) 3.467 ======================= Grid point 218 (69/155) ======================= q-point: ( 0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 1.677 0.000 12.580) 12.691 0.665 ( 3.406 0.000 13.145) 13.579 0.877 ( 18.295 0.000 5.307) 19.049 1.213 ( 16.876 0.000 -6.041) 17.925 1.497 ( -6.414 -0.000 4.089) 7.607 1.777 ( 6.639 0.000 6.583) 9.350 1.886 ( -0.276 -0.000 -8.683) 8.687 1.946 ( -0.763 -0.000 -6.718) 6.762 2.170 ( -0.290 -0.000 -10.852) 10.856 2.312 ( 9.343 0.000 -8.555) 12.668 2.419 ( -0.355 -0.000 3.934) 3.950 2.508 ( -0.004 -0.000 0.782) 0.782 4.083 ( -3.976 -0.000 9.882) 10.652 4.980 ( 0.481 0.000 -10.951) 10.962 9.798 ( -0.224 -0.000 1.316) 1.335 9.857 ( -0.990 -0.000 0.423) 1.076 9.998 ( 0.414 0.000 3.752) 3.774 10.193 ( -4.514 -0.000 2.597) 5.208 ======================= Grid point 219 (70/155) ======================= q-point: ( 0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 3.612 7.144 11.237) 13.797 0.808 ( 1.313 -10.309 10.002) 14.423 1.131 ( 13.662 -0.513 3.145) 14.029 1.396 ( 7.363 0.427 -4.983) 8.901 1.412 ( -4.130 -0.238 5.286) 6.712 1.827 ( -0.094 5.586 -7.778) 9.576 1.918 ( 5.908 -1.003 -2.880) 6.648 1.991 ( 7.054 -1.346 -1.011) 7.252 2.170 ( -0.171 -0.926 -9.351) 9.398 2.359 ( 1.802 5.054 1.731) 5.638 2.478 ( 4.777 -2.057 -4.121) 6.636 2.546 ( 1.893 -4.230 -2.557) 5.293 4.011 ( -5.185 0.014 11.128) 12.277 4.969 ( -1.445 0.506 -10.863) 10.971 9.785 ( -0.251 1.219 0.777) 1.467 9.835 ( -1.279 0.711 0.342) 1.502 10.010 ( 0.536 -0.638 3.356) 3.458 10.139 ( -3.074 -0.670 3.622) 4.797 ======================= Grid point 220 (71/155) ======================= q-point: ( 0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 4.740 0.331 6.757) 8.260 0.918 ( -0.453 -5.827 5.505) 8.029 1.292 ( 7.222 0.269 1.456) 7.372 1.392 ( -1.632 -3.764 6.050) 7.310 1.453 ( 1.846 0.489 -3.202) 3.728 1.753 ( -0.276 5.452 -8.214) 9.863 1.944 ( -0.431 0.302 -9.817) 9.831 2.168 ( 10.112 -0.034 1.975) 10.303 2.191 ( 0.982 -1.986 -5.973) 6.371 2.316 ( 1.198 5.243 3.446) 6.388 2.537 ( 0.171 -2.885 -2.017) 3.524 2.658 ( 4.402 -3.626 -6.475) 8.629 3.936 ( -4.272 -0.045 12.167) 12.895 4.935 ( -1.819 0.553 -9.940) 10.120 9.767 ( -0.060 1.194 -0.094) 1.199 9.806 ( -1.193 0.748 0.099) 1.411 10.027 ( 0.562 -0.772 2.998) 3.146 10.111 ( -1.730 -0.399 3.464) 3.892 ======================= Grid point 221 (72/155) ======================= q-point: ( 0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 4.369 -4.225 2.834) 6.706 0.933 ( -1.805 0.157 1.290) 2.224 1.344 ( 1.254 1.389 0.554) 1.952 1.443 ( -0.069 -3.599 2.148) 4.191 1.462 ( -0.441 -2.769 1.167) 3.037 1.689 ( -0.463 4.087 -7.759) 8.782 1.926 ( -0.290 1.147 -9.948) 10.018 2.211 ( -1.193 -1.769 -3.754) 4.318 2.254 ( -0.864 1.294 0.733) 1.720 2.284 ( 4.017 3.903 3.817) 6.778 2.570 ( -0.231 -2.681 -2.689) 3.804 2.732 ( -0.466 -2.795 -5.862) 6.511 3.899 ( -0.430 -0.214 12.400) 12.409 4.911 ( -0.354 0.278 -9.357) 9.368 9.754 ( -0.003 0.818 -0.936) 1.243 9.783 ( -0.900 0.325 -0.135) 0.966 10.046 ( 0.604 -0.837 2.590) 2.788 10.093 ( -0.706 0.194 3.388) 3.467 ======================= Grid point 222 (73/155) ======================= q-point: (-0.50 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 1.605 -2.040 1.672) 3.088 0.889 ( -0.607 1.016 -1.687) 2.061 1.299 ( -4.781 1.593 0.631) 5.079 1.430 ( -2.321 0.191 -3.855) 4.504 1.532 ( 0.144 -5.313 5.074) 7.348 1.638 ( -0.982 2.509 -7.317) 7.797 1.916 ( 0.338 0.379 -9.033) 9.047 2.134 ( -8.500 1.006 3.728) 9.336 2.252 ( 0.198 -0.707 -4.006) 4.073 2.261 ( -0.921 3.163 2.893) 4.384 2.595 ( -0.105 -1.820 -3.297) 3.767 2.708 ( -5.790 -1.397 -5.052) 7.810 3.929 ( 3.612 -0.333 11.739) 12.286 4.918 ( 1.352 -0.023 -9.118) 9.218 9.745 ( -0.214 0.501 -1.328) 1.436 9.772 ( -0.535 -0.326 -0.267) 0.681 10.059 ( -0.045 -0.117 2.356) 2.360 10.094 ( 1.040 -0.376 3.152) 3.340 ======================= Grid point 223 (74/155) ======================= q-point: (-0.40 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -2.778 7.487 0.725) 8.019 0.948 ( 2.382 -4.795 -1.285) 5.506 1.156 ( -11.499 1.865 1.090) 11.700 1.362 ( -7.774 -0.400 -5.377) 9.460 1.564 ( -0.267 1.359 4.431) 4.642 1.611 ( -0.825 -1.745 -7.735) 7.972 1.921 ( -1.550 0.289 -5.684) 5.899 1.969 ( -9.496 -0.879 4.592) 10.585 2.205 ( -1.501 1.991 2.060) 3.234 2.259 ( 0.051 0.146 -4.501) 4.504 2.604 ( -5.861 -1.854 -4.358) 7.535 2.619 ( -1.227 1.183 -3.376) 3.782 4.002 ( 4.956 -0.364 10.761) 11.853 4.944 ( 1.600 -0.153 -8.993) 9.135 9.736 ( -0.422 0.077 -1.135) 1.214 9.775 ( -0.183 -1.056 -0.246) 1.100 10.053 ( -0.132 0.655 2.723) 2.804 10.130 ( 2.166 -1.247 2.145) 3.294 ======================= Grid point 224 (75/155) ======================= q-point: (-0.30 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( -3.072 9.184 2.117) 9.912 0.904 ( -18.023 1.826 1.538) 18.181 1.027 ( 1.457 -1.905 1.028) 2.610 1.182 ( -16.436 -0.668 -5.874) 17.467 1.523 ( -0.043 3.523 4.285) 5.547 1.638 ( -0.164 -3.546 -7.256) 8.078 1.798 ( -6.516 0.859 7.296) 9.819 1.971 ( 0.908 -2.096 -6.930) 7.296 2.168 ( -2.144 -0.109 -0.151) 2.152 2.250 ( -0.071 1.128 -4.119) 4.271 2.505 ( -5.131 0.864 -4.010) 6.569 2.624 ( 0.903 0.574 -2.867) 3.061 4.076 ( 3.961 -0.303 9.799) 10.574 4.963 ( 0.571 -0.085 -8.862) 8.880 9.733 ( -0.395 -0.636 -0.472) 0.885 9.792 ( 0.104 -1.725 -0.056) 1.729 10.042 ( -0.009 0.925 2.971) 3.112 10.185 ( 2.681 -1.528 1.112) 3.280 ======================= Grid point 225 (76/155) ======================= q-point: (-0.20 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -2.239 6.549 7.275) 10.041 0.585 ( -18.781 2.572 3.502) 19.277 0.914 ( -16.378 -1.254 -4.790) 17.110 1.041 ( 0.438 4.388 4.572) 6.352 1.497 ( 0.754 0.662 5.231) 5.326 1.696 ( 0.341 -5.620 -7.931) 9.726 1.728 ( -2.093 0.547 6.655) 6.998 2.011 ( 1.090 -1.465 -8.359) 8.556 2.133 ( -2.555 0.091 -2.339) 3.465 2.237 ( -0.017 0.746 -3.677) 3.752 2.434 ( -1.986 2.070 -3.033) 4.175 2.625 ( 0.810 1.485 -2.711) 3.195 4.125 ( 2.029 -0.203 9.047) 9.274 4.963 ( -0.432 0.196 -8.523) 8.537 9.741 ( -0.191 -1.506 0.453) 1.584 9.818 ( 0.202 -2.097 0.213) 2.117 10.029 ( 0.004 1.153 3.292) 3.488 10.244 ( 2.331 -1.584 -0.210) 2.826 ======================= Grid point 226 (77/155) ======================= q-point: (-0.10 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 0.000 -2.872 14.789) 15.066 0.368 ( -0.000 2.890 6.322) 6.951 0.786 ( 0.000 -1.038 -4.681) 4.795 0.949 ( -0.000 10.544 9.377) 14.110 1.533 ( 0.000 -4.588 3.348) 5.680 1.707 ( -0.000 0.373 6.312) 6.323 1.783 ( 0.000 -7.360 -8.265) 11.068 2.025 ( -0.000 1.340 -9.139) 9.237 2.100 ( -0.000 0.874 -2.829) 2.961 2.230 ( -0.000 0.734 -6.981) 7.020 2.395 ( -0.000 1.301 0.848) 1.553 2.604 ( -0.000 3.243 -2.356) 4.009 4.142 ( 0.000 -0.142 8.692) 8.694 4.953 ( -0.000 0.378 -8.084) 8.092 9.763 ( 0.000 -2.124 1.274) 2.476 9.846 ( 0.000 -1.916 0.401) 1.957 10.014 ( -0.000 1.286 3.660) 3.879 10.282 ( 0.000 -1.134 -1.460) 1.849 ======================= Grid point 229 (78/155) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 2.580 0.000 8.827) 9.196 0.745 ( 2.440 0.000 10.327) 10.612 1.282 ( 5.656 0.000 3.503) 6.653 1.363 ( -0.953 -0.000 3.342) 3.476 1.459 ( 1.673 0.000 -3.072) 3.498 1.879 ( -1.553 -0.000 -7.830) 7.983 1.900 ( 0.963 0.000 -9.269) 9.319 2.153 ( 1.631 0.000 -7.793) 7.961 2.182 ( 9.773 0.000 0.274) 9.777 2.403 ( 0.549 0.000 3.941) 3.979 2.508 ( 0.080 0.000 0.371) 0.380 2.575 ( 4.990 0.000 -7.942) 9.380 3.935 ( -4.411 -0.000 12.430) 13.190 4.943 ( -2.067 -0.000 -10.416) 10.619 9.786 ( -0.475 -0.000 0.173) 0.506 9.816 ( -1.595 -0.000 0.306) 1.624 10.016 ( 0.680 0.000 3.117) 3.190 10.102 ( -1.293 -0.000 4.055) 4.256 ======================= Grid point 230 (79/155) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 3.606 4.065 7.064) 8.912 0.843 ( 1.123 -6.674 6.552) 9.419 1.311 ( -1.133 -2.744 5.265) 6.044 1.383 ( 1.582 0.816 0.613) 1.882 1.464 ( -0.650 0.179 -2.559) 2.647 1.812 ( -0.942 5.094 -8.310) 9.792 1.935 ( 0.326 -1.397 -9.897) 10.000 2.156 ( -0.837 -1.503 -8.468) 8.641 2.280 ( 1.200 1.009 1.783) 2.374 2.399 ( 1.980 3.077 4.183) 5.558 2.511 ( 0.120 -0.555 -1.097) 1.235 2.638 ( -0.848 -4.165 -5.655) 7.074 3.894 ( -0.675 -0.140 12.862) 12.881 4.918 ( -0.741 0.198 -9.629) 9.659 9.776 ( -0.274 0.642 -0.647) 0.952 9.790 ( -1.508 0.204 0.181) 1.533 10.029 ( 0.594 -0.459 2.849) 2.946 10.093 ( -0.257 -0.113 3.646) 3.657 ======================= Grid point 231 (80/155) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 3.563 -0.649 3.951) 5.360 0.906 ( -0.234 -2.058 2.236) 3.048 1.329 ( -3.830 -1.593 2.272) 4.730 1.378 ( -0.338 -2.995 4.043) 5.043 1.436 ( -2.996 0.101 -3.269) 4.435 1.735 ( -0.987 5.015 -8.225) 9.684 1.941 ( 0.381 0.913 -10.824) 10.869 2.142 ( -6.399 -1.158 -0.501) 6.523 2.227 ( -2.935 0.040 -2.271) 3.711 2.374 ( 0.596 5.011 3.611) 6.205 2.526 ( -1.244 -3.078 -2.745) 4.308 2.645 ( -4.298 -3.641 -3.335) 6.546 3.921 ( 3.524 -0.300 12.100) 12.606 4.920 ( 1.101 0.083 -9.142) 9.209 9.763 ( -0.257 0.789 -1.232) 1.485 9.769 ( -1.059 0.036 -0.141) 1.069 10.044 ( 0.447 -0.745 2.524) 2.670 10.094 ( 0.347 0.124 3.283) 3.303 ======================= Grid point 232 (81/155) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 2.060 -2.656 1.584) 3.716 0.895 ( -0.605 1.509 -1.104) 1.965 1.206 ( -10.607 1.929 0.258) 10.785 1.356 ( -8.423 -0.168 -4.975) 9.783 1.459 ( 0.609 -7.055 6.040) 9.307 1.661 ( -1.194 4.126 -7.837) 8.937 1.933 ( 0.460 1.071 -10.452) 10.517 1.980 ( -11.557 1.082 6.414) 13.262 2.232 ( -0.212 -1.949 -5.061) 5.427 2.300 ( -1.863 4.641 2.030) 5.397 2.532 ( -4.181 -3.584 -2.870) 6.210 2.620 ( -1.823 -1.092 -2.002) 2.920 3.993 ( 4.994 -0.337 10.949) 12.039 4.943 ( 1.742 -0.004 -8.846) 9.015 9.749 ( -0.437 0.643 -1.250) 1.472 9.757 ( -0.603 -0.214 -0.624) 0.894 10.057 ( 0.161 -0.399 2.331) 2.370 10.105 ( 1.126 -0.493 2.737) 3.000 ======================= Grid point 233 (82/155) ======================= q-point: (-0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 404 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -1.255 5.498 0.236) 5.644 0.896 ( -4.133 -2.679 -2.729) 5.631 0.988 ( -11.414 1.080 0.940) 11.504 1.168 ( -16.400 -0.463 -5.395) 17.271 1.544 ( 0.497 -4.706 5.073) 6.937 1.602 ( -0.823 2.602 -7.666) 8.138 1.822 ( -6.804 0.938 8.233) 10.722 1.936 ( 0.727 -0.026 -9.377) 9.406 2.207 ( -2.712 2.361 -0.573) 3.641 2.259 ( 0.223 -0.280 -3.745) 3.762 2.491 ( -4.420 -1.444 -1.033) 4.764 2.625 ( 0.576 -0.529 -2.717) 2.827 4.068 ( 4.079 -0.311 9.982) 10.788 4.965 ( 1.087 0.138 -8.574) 8.644 9.734 ( -0.395 0.620 -1.465) 1.639 9.757 ( -0.373 -0.986 -0.358) 1.113 10.059 ( 0.054 0.340 2.466) 2.490 10.141 ( 1.585 -1.728 1.699) 2.895 ======================= Grid point 234 (83/155) ======================= q-point: (-0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -3.030 8.289 0.438) 8.837 0.657 ( -14.816 4.436 0.636) 15.479 0.879 ( -15.680 -1.568 -4.171) 16.301 1.030 ( -0.136 -3.568 -0.910) 3.684 1.556 ( -0.126 2.235 1.401) 2.641 1.602 ( 0.066 -2.546 -4.945) 5.562 1.745 ( -2.345 0.783 7.541) 7.936 1.957 ( 0.510 -1.753 -7.477) 7.697 2.152 ( -1.460 1.312 -1.903) 2.734 2.259 ( -0.035 0.604 -3.590) 3.640 2.451 ( -2.058 -0.365 -0.941) 2.292 2.639 ( 0.599 -0.128 -2.926) 2.989 4.119 ( 2.124 -0.247 9.288) 9.531 4.971 ( 0.211 0.403 -8.302) 8.315 9.724 ( -0.258 0.096 -1.087) 1.122 9.770 ( -0.093 -1.660 -0.178) 1.672 10.053 ( 0.046 0.720 2.669) 2.765 10.190 ( 1.314 -2.489 0.608) 2.880 ======================= Grid point 235 (84/155) ======================= q-point: (-0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -0.000 3.764 3.260) 4.980 0.495 ( -0.000 10.672 2.295) 10.916 0.754 ( 0.000 -1.428 -4.179) 4.416 1.066 ( 0.000 -0.971 1.301) 1.623 1.523 ( -0.000 2.654 3.645) 4.509 1.639 ( 0.000 -3.822 -6.931) 7.915 1.720 ( -0.000 0.648 6.955) 6.985 1.990 ( 0.000 -2.726 -7.050) 7.558 2.126 ( -0.000 1.155 -2.662) 2.901 2.248 ( -0.000 0.982 -3.294) 3.437 2.435 ( -0.000 0.620 -2.296) 2.379 2.643 ( -0.000 0.411 -2.875) 2.905 4.138 ( 0.000 -0.206 8.939) 8.942 4.965 ( -0.000 0.559 -8.124) 8.144 9.726 ( 0.000 -0.715 -0.359) 0.800 9.793 ( 0.000 -2.090 0.024) 2.090 10.042 ( -0.000 0.971 2.968) 3.123 10.234 ( 0.000 -2.603 -0.268) 2.617 ======================= Grid point 240 (85/155) ======================= q-point: ( 0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 2.605 0.000 6.170) 6.698 0.812 ( 1.926 0.000 6.415) 6.698 1.271 ( -1.810 -0.000 4.377) 4.737 1.381 ( -2.710 -0.000 -0.065) 2.711 1.437 ( -3.272 -0.000 -3.178) 4.561 1.827 ( -1.689 -0.000 -8.663) 8.826 1.936 ( 1.310 0.000 -9.411) 9.501 2.115 ( -4.319 -0.000 -5.136) 6.711 2.242 ( -5.559 -0.000 -1.176) 5.682 2.434 ( 1.362 0.000 3.832) 4.067 2.536 ( -7.285 -0.000 -4.874) 8.765 2.541 ( 1.642 0.000 0.686) 1.779 3.917 ( 3.534 0.000 12.318) 12.815 4.921 ( 0.943 0.000 -9.176) 9.225 9.768 ( -1.448 -0.000 0.224) 1.465 9.776 ( -0.140 -0.000 -1.399) 1.405 10.034 ( 0.444 0.000 2.753) 2.789 10.095 ( 0.417 0.000 3.294) 3.320 ======================= Grid point 241 (86/155) ======================= q-point: ( 0.40 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 2.328 2.542 4.863) 5.960 0.875 ( 0.866 -3.662 3.508) 5.145 1.223 ( -8.194 -0.739 1.585) 8.379 1.331 ( -2.114 -1.762 3.035) 4.097 1.352 ( -8.756 -0.163 -4.644) 9.913 1.775 ( -1.320 3.991 -8.587) 9.561 1.955 ( 0.155 0.252 -9.347) 9.352 1.992 ( -10.290 -0.345 4.892) 11.400 2.190 ( -1.175 -0.758 -7.736) 7.861 2.396 ( -7.330 1.989 -2.129) 7.887 2.458 ( 0.238 -1.195 2.059) 2.392 2.576 ( 0.156 -1.934 0.117) 1.944 3.987 ( 5.105 -0.137 11.178) 12.289 4.943 ( 1.760 0.001 -8.806) 8.980 9.749 ( -1.157 -0.086 0.230) 1.183 9.772 ( -0.001 0.558 -2.059) 2.133 10.042 ( 0.292 -0.478 2.572) 2.633 10.103 ( 0.601 0.041 2.940) 3.001 ======================= Grid point 242 (87/155) ======================= q-point: (-0.50 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 0.607 -0.582 2.204) 2.359 0.899 ( -0.928 0.072 -0.189) 0.950 1.030 ( -14.768 1.484 0.039) 14.842 1.161 ( -16.079 -0.144 -4.652) 16.739 1.381 ( 0.314 -6.640 6.118) 9.034 1.702 ( -0.849 4.822 -7.993) 9.374 1.841 ( -6.912 0.579 8.240) 10.770 1.962 ( 0.618 1.286 -11.247) 11.337 2.202 ( -0.388 -1.955 -6.159) 6.473 2.277 ( -5.447 0.742 -2.562) 6.065 2.466 ( -0.298 -0.018 2.342) 2.361 2.599 ( 0.340 -1.391 -0.749) 1.616 4.062 ( 4.212 -0.181 10.201) 11.038 4.968 ( 1.400 0.083 -8.511) 8.626 9.737 ( -0.760 -0.348 0.197) 0.859 9.762 ( -0.074 1.003 -2.390) 2.593 10.054 ( 0.192 -0.653 2.301) 2.400 10.114 ( 0.727 -0.398 2.525) 2.657 ======================= Grid point 243 (88/155) ======================= q-point: (-0.40 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -11.565 1.327 -0.708) 11.663 0.821 ( -7.385 2.321 -2.309) 8.078 0.838 ( -7.388 -0.298 -0.150) 7.396 0.960 ( -5.183 -0.410 -1.910) 5.539 1.476 ( 0.387 -7.165 6.078) 9.404 1.638 ( -0.245 4.202 -7.866) 8.921 1.764 ( -2.573 0.673 8.120) 8.544 1.954 ( 0.423 1.226 -11.170) 11.245 2.181 ( -2.438 0.767 -2.344) 3.468 2.249 ( -0.207 -1.731 -4.886) 5.188 2.451 ( -0.676 0.923 2.583) 2.825 2.621 ( 0.392 -1.235 -1.862) 2.269 4.114 ( 2.235 -0.184 9.551) 9.810 4.980 ( 0.568 0.323 -8.274) 8.299 9.734 ( -0.333 -0.283 -0.150) 0.462 9.748 ( -0.143 0.621 -2.045) 2.142 10.061 ( 0.079 -0.151 2.219) 2.225 10.137 ( 0.669 -1.557 1.771) 2.452 ======================= Grid point 244 (89/155) ======================= q-point: (-0.30 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -0.000 3.244 0.622) 3.304 0.721 ( 0.000 -1.259 -3.624) 3.837 0.745 ( -0.000 8.136 -0.358) 8.144 0.977 ( 0.000 -4.498 -1.594) 4.773 1.553 ( 0.000 -4.218 5.378) 6.835 1.593 ( -0.000 2.466 -8.362) 8.718 1.737 ( -0.000 0.687 7.714) 7.745 1.949 ( 0.000 -0.098 -9.467) 9.468 2.152 ( -0.000 0.903 -2.430) 2.592 2.263 ( 0.000 -0.279 -3.909) 3.919 2.436 ( -0.000 0.291 1.647) 1.673 2.637 ( 0.000 -0.808 -2.605) 2.727 4.133 ( 0.000 -0.188 9.233) 9.235 4.979 ( -0.000 0.507 -8.158) 8.174 9.727 ( -0.000 0.634 -1.389) 1.527 9.751 ( 0.000 -1.154 -0.484) 1.251 10.060 ( -0.000 0.387 2.382) 2.413 10.168 ( 0.000 -2.450 0.955) 2.629 ======================= Grid point 251 (90/155) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.198 0.000 4.503) 4.507 0.854 ( 0.363 0.000 3.446) 3.465 1.047 ( -14.191 -0.000 0.021) 14.191 1.158 ( -15.931 -0.000 -4.266) 16.492 1.294 ( -0.839 -0.000 3.946) 4.034 1.782 ( -1.258 -0.000 -7.925) 8.025 1.849 ( -6.715 -0.000 7.531) 10.090 1.972 ( 0.925 0.000 -9.332) 9.377 2.173 ( -0.453 -0.000 -10.263) 10.273 2.278 ( -6.964 -0.000 -2.783) 7.500 2.476 ( 1.220 0.000 3.505) 3.712 2.575 ( 0.711 0.000 0.726) 1.016 4.060 ( 4.269 0.000 10.296) 11.146 4.969 ( 1.514 0.000 -8.489) 8.622 9.733 ( -0.864 -0.000 0.357) 0.935 9.777 ( 0.102 0.000 -2.611) 2.613 10.042 ( 0.141 0.000 2.584) 2.588 10.111 ( 0.487 0.000 2.687) 2.731 ======================= Grid point 252 (91/155) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -7.726 1.723 -0.022) 7.916 0.795 ( -11.996 -1.271 -2.394) 12.299 0.878 ( -4.772 1.849 3.143) 6.006 0.962 ( -5.566 -1.369 1.198) 5.855 1.313 ( -0.080 -4.197 5.269) 6.737 1.746 ( -0.287 3.268 -6.453) 7.239 1.778 ( -2.681 0.622 6.180) 6.765 1.981 ( 0.446 0.394 -10.337) 10.354 2.178 ( -0.189 -1.169 -7.963) 8.050 2.203 ( -3.260 -0.709 -3.630) 4.930 2.484 ( 0.603 1.089 3.364) 3.587 2.590 ( 0.348 -0.962 0.282) 1.062 4.111 ( 2.293 -0.067 9.717) 9.984 4.986 ( 0.767 0.115 -8.269) 8.305 9.724 ( -0.443 -0.215 0.385) 0.626 9.773 ( 0.041 0.770 -2.856) 2.958 10.048 ( 0.076 -0.574 2.426) 2.494 10.118 ( 0.307 -0.193 2.473) 2.500 ======================= Grid point 253 (92/155) ======================= q-point: (-0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 227 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -0.000 2.229 -1.231) 2.547 0.692 ( 0.000 -1.071 -3.074) 3.255 0.832 ( -0.000 0.526 2.836) 2.885 0.943 ( -0.000 0.834 -0.075) 0.837 1.387 ( 0.000 -7.318 6.472) 9.769 1.693 ( -0.000 4.811 -8.567) 9.825 1.752 ( -0.000 0.436 8.293) 8.304 1.974 ( -0.000 1.301 -11.550) 11.624 2.169 ( -0.000 0.460 -2.241) 2.288 2.216 ( 0.000 -3.007 -6.984) 7.604 2.469 ( -0.000 1.870 3.452) 3.926 2.607 ( 0.000 -1.388 -0.765) 1.584 4.129 ( 0.000 -0.111 9.466) 9.467 4.989 ( -0.000 0.294 -8.180) 8.185 9.725 ( 0.000 -0.475 0.304) 0.564 9.760 ( -0.000 1.217 -2.725) 2.985 10.057 ( 0.000 -0.649 2.192) 2.286 10.126 ( 0.000 -0.819 2.159) 2.309 ======================= Grid point 263 (93/155) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 0.000 -0.000 -2.261) 2.261 0.671 ( 0.000 -0.000 -2.489) 2.489 0.890 ( -0.000 0.000 4.447) 4.447 0.902 ( 0.000 -0.000 4.743) 4.743 1.285 ( 0.000 -0.000 4.460) 4.460 1.757 ( 0.000 -0.000 8.504) 8.504 1.772 ( 0.000 -0.000 -9.284) 9.284 1.987 ( 0.000 -0.000 -9.278) 9.278 2.168 ( 0.000 -0.000 -10.709) 10.709 2.175 ( 0.000 -0.000 -2.171) 2.171 2.497 ( -0.000 0.000 3.238) 3.238 2.586 ( 0.000 -0.000 0.745) 0.745 4.128 ( 0.000 -0.000 9.554) 9.554 4.992 ( 0.000 -0.000 -8.187) 8.187 9.719 ( 0.000 -0.000 0.454) 0.454 9.779 ( 0.000 -0.000 -3.051) 3.051 10.044 ( 0.000 -0.000 2.535) 2.535 10.119 ( 0.000 -0.000 2.468) 2.468 ======================= Grid point 309 (94/155) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 0.000 0.000 6.965) 6.965 0.702 ( 0.000 0.000 -5.402) 5.402 0.825 ( 0.000 0.000 12.582) 12.582 0.940 ( 0.000 0.000 10.973) 10.973 1.602 ( 0.000 0.000 -1.056) 1.056 1.794 ( 0.000 0.000 -4.287) 4.287 1.820 ( 0.000 0.000 6.114) 6.114 1.837 ( 0.000 0.000 -6.404) 6.404 1.933 ( 0.000 0.000 -13.263) 13.263 2.021 ( 0.000 0.000 -4.213) 4.213 2.494 ( 0.000 0.000 2.264) 2.264 2.525 ( 0.000 0.000 0.525) 0.525 4.333 ( 0.000 0.000 11.074) 11.074 4.768 ( 0.000 0.000 -10.690) 10.690 9.833 ( 0.000 0.000 1.614) 1.614 9.872 ( 0.000 0.000 -0.354) 0.354 10.081 ( 0.000 0.000 4.934) 4.934 10.243 ( 0.000 0.000 -3.226) 3.226 ======================= Grid point 310 (95/155) ======================= q-point: ( 0.10 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 16.535 -0.237 5.884) 17.553 0.760 ( 1.324 7.087 14.403) 16.106 0.839 ( 15.863 0.485 -5.026) 16.647 1.004 ( 0.229 -6.069 6.612) 8.978 1.574 ( -1.139 2.373 -0.078) 2.634 1.720 ( -1.668 6.878 -5.541) 8.988 1.823 ( -0.338 -1.121 0.293) 1.207 1.863 ( 1.964 -1.393 0.191) 2.415 1.977 ( -0.685 -5.605 -10.516) 11.936 2.069 ( 5.132 -0.929 -5.671) 7.704 2.474 ( -0.228 1.835 3.072) 3.586 2.540 ( -0.393 -1.776 -0.604) 1.917 4.324 ( -1.242 0.011 11.409) 11.477 4.770 ( 0.031 -0.110 -11.047) 11.047 9.819 ( -0.233 1.780 1.595) 2.402 9.861 ( -0.439 1.241 -0.443) 1.389 10.083 ( -0.157 -0.495 4.629) 4.658 10.231 ( -1.518 0.001 -2.617) 3.026 ======================= Grid point 311 (96/155) ======================= q-point: ( 0.20 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 1.650 4.177 15.396) 16.037 0.927 ( 16.607 -1.151 4.287) 17.190 1.056 ( 0.988 -1.958 0.764) 2.322 1.097 ( 16.117 0.769 -4.394) 16.722 1.527 ( -1.051 2.135 -0.369) 2.408 1.611 ( -1.222 6.635 -6.537) 9.394 1.834 ( -1.070 -2.461 -1.728) 3.192 1.939 ( 6.175 -1.359 5.043) 8.087 2.038 ( -0.156 -5.258 -8.099) 9.658 2.172 ( 6.629 -0.291 -5.774) 8.796 2.459 ( 0.598 0.590 2.591) 2.724 2.550 ( -0.623 -1.153 -1.862) 2.277 4.294 ( -2.643 0.121 12.268) 12.550 4.766 ( -0.766 0.001 -11.659) 11.684 9.789 ( -0.280 2.306 1.370) 2.697 9.832 ( -0.706 1.885 -0.619) 2.105 10.088 ( -0.172 -0.612 3.942) 3.993 10.202 ( -2.017 0.110 -1.379) 2.446 ======================= Grid point 312 (97/155) ======================= q-point: ( 0.30 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 2.590 -0.609 13.125) 13.392 1.040 ( -1.963 0.192 0.518) 2.040 1.170 ( 12.258 0.491 2.443) 12.508 1.285 ( 9.245 1.164 -4.267) 10.248 1.492 ( 0.041 2.276 -4.839) 5.348 1.532 ( -0.495 3.837 -7.739) 8.652 1.856 ( -1.110 -3.708 1.579) 4.180 2.080 ( 8.274 -2.006 3.040) 9.040 2.099 ( 1.847 -3.147 -4.470) 5.770 2.253 ( 4.847 2.151 -1.290) 5.457 2.494 ( 3.239 -1.879 -1.415) 4.002 2.553 ( 0.124 -0.368 -2.818) 2.844 4.243 ( -3.636 0.271 13.345) 13.834 4.746 ( -1.773 0.163 -12.103) 12.233 9.759 ( -0.155 1.798 0.898) 2.015 9.799 ( -0.639 1.674 -0.781) 1.955 10.093 ( -0.055 -0.530 3.206) 3.250 10.171 ( -1.696 0.335 -0.214) 1.742 ======================= Grid point 313 (98/155) ======================= q-point: ( 0.40 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 2.951 -3.822 9.454) 10.616 0.980 ( -2.515 3.376 2.092) 4.701 1.303 ( 5.638 0.030 1.513) 5.837 1.352 ( 2.512 1.385 -4.553) 5.381 1.481 ( 1.143 0.936 -6.815) 6.974 1.497 ( -0.060 1.571 -9.964) 10.087 1.887 ( -0.683 -3.173 4.762) 5.763 2.138 ( -0.043 -2.508 -6.236) 6.722 2.231 ( 7.853 0.933 4.125) 8.920 2.273 ( 1.665 1.186 2.254) 3.043 2.547 ( 0.110 -0.973 -2.257) 2.460 2.599 ( 4.636 -0.978 -5.420) 7.199 4.186 ( -2.913 0.254 14.282) 14.578 4.715 ( -1.671 0.180 -12.398) 12.511 9.741 ( -0.024 0.902 0.426) 0.998 9.775 ( -0.349 0.931 -0.872) 1.323 10.100 ( 0.123 -0.431 2.543) 2.583 10.145 ( -1.054 0.444 0.726) 1.355 ======================= Grid point 314 (99/155) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.000 -0.000 7.156) 7.156 0.910 ( 0.000 -0.000 3.799) 3.799 1.346 ( 0.000 -0.000 1.255) 1.255 1.357 ( 0.000 -0.000 -5.655) 5.655 1.486 ( 0.000 -0.000 -11.048) 11.048 1.487 ( 0.000 -0.000 -6.346) 6.346 1.903 ( 0.000 -0.000 5.799) 5.799 2.154 ( 0.000 -0.000 -5.810) 5.810 2.262 ( 0.000 -0.000 3.704) 3.704 2.302 ( 0.000 -0.000 2.212) 2.212 2.553 ( 0.000 -0.000 -1.937) 1.937 2.647 ( 0.000 -0.000 -6.076) 6.076 4.161 ( 0.000 -0.000 14.668) 14.668 4.700 ( 0.000 -0.000 -12.515) 12.515 9.736 ( 0.000 -0.000 0.230) 0.230 9.766 ( 0.000 -0.000 -0.895) 0.895 10.105 ( 0.000 -0.000 2.143) 2.143 10.132 ( 0.000 -0.000 1.231) 1.231 ======================= Grid point 321 (100/155) ======================= q-point: ( 0.10 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 0.147 0.000 11.483) 11.484 0.865 ( 9.229 0.000 7.531) 11.912 1.002 ( 9.415 0.000 6.610) 11.504 1.106 ( 16.782 0.000 -5.131) 17.549 1.555 ( -2.950 -0.000 3.161) 4.324 1.744 ( -1.393 -0.000 -5.106) 5.293 1.797 ( -1.564 -0.000 -5.531) 5.748 1.921 ( 4.735 0.000 -0.138) 4.737 1.931 ( 1.934 0.000 -7.781) 8.018 2.167 ( 8.114 0.000 -6.864) 10.628 2.481 ( -0.565 -0.000 2.527) 2.590 2.521 ( -0.241 -0.000 0.319) 0.400 4.295 ( -2.553 -0.000 12.228) 12.492 4.767 ( -0.567 -0.000 -11.782) 11.796 9.824 ( -0.646 -0.000 1.329) 1.478 9.858 ( -0.979 -0.000 -0.325) 1.032 10.078 ( -0.117 -0.000 4.357) 4.359 10.201 ( -2.221 -0.000 -1.330) 2.589 ======================= Grid point 322 (101/155) ======================= q-point: ( 0.20 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 1.145 5.837 12.598) 13.932 0.966 ( 0.082 -5.265 5.695) 7.756 1.191 ( 11.909 0.514 2.750) 12.233 1.307 ( 9.510 0.454 -4.272) 10.435 1.508 ( -2.675 -0.134 4.974) 5.649 1.679 ( -0.706 6.368 -6.768) 9.319 1.788 ( -1.440 -1.763 -6.335) 6.732 1.961 ( -0.272 -5.092 -11.420) 12.507 2.070 ( 11.265 -0.382 5.415) 12.505 2.296 ( 8.530 0.892 -6.171) 10.566 2.472 ( 0.380 0.224 2.154) 2.198 2.528 ( -0.127 -1.360 -0.604) 1.493 4.247 ( -3.570 0.107 13.366) 13.834 4.750 ( -1.577 0.122 -12.298) 12.399 9.803 ( -0.868 1.284 1.028) 1.859 9.834 ( -1.326 0.897 -0.389) 1.648 10.080 ( 0.042 -0.403 3.743) 3.765 10.170 ( -1.849 -0.206 -0.143) 1.866 ======================= Grid point 323 (102/155) ======================= q-point: ( 0.30 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 2.239 2.438 12.001) 12.449 0.999 ( -1.666 -2.037 2.273) 3.478 1.319 ( 6.181 0.933 1.516) 6.433 1.390 ( 3.190 1.094 -2.919) 4.460 1.485 ( -1.346 -0.881 1.831) 2.437 1.593 ( -0.180 5.927 -8.174) 10.098 1.795 ( -1.150 -2.809 -3.107) 4.343 2.027 ( -0.193 -5.831 -9.222) 10.913 2.238 ( 9.152 0.201 3.889) 9.947 2.358 ( 3.516 4.113 0.056) 5.411 2.504 ( 1.126 -1.988 -0.993) 2.491 2.562 ( 2.559 -2.108 -3.405) 4.752 4.192 ( -3.104 0.183 14.387) 14.719 4.721 ( -1.683 0.239 -12.497) 12.613 9.773 ( -0.741 1.414 0.622) 1.713 9.801 ( -1.244 1.035 -0.553) 1.710 10.087 ( 0.168 -0.492 3.105) 3.148 10.149 ( -1.149 -0.065 0.576) 1.287 ======================= Grid point 324 (103/155) ======================= q-point: ( 0.40 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 2.640 -1.464 9.495) 9.963 0.971 ( -2.276 1.372 2.195) 3.447 1.359 ( 0.764 1.028 0.992) 1.620 1.391 ( -0.167 1.896 -3.438) 3.930 1.479 ( -0.803 -0.482 -4.247) 4.349 1.533 ( -0.092 3.511 -8.756) 9.434 1.826 ( -0.625 -4.371 2.110) 4.894 2.091 ( -0.141 -4.708 -7.545) 8.895 2.299 ( -0.616 1.448 2.888) 3.289 2.347 ( 2.716 3.923 2.167) 5.240 2.531 ( -0.200 -1.664 -1.081) 1.995 2.624 ( 0.711 -1.839 -5.158) 5.522 4.162 ( -0.403 0.060 14.791) 14.797 4.702 ( -0.204 0.167 -12.542) 12.544 9.748 ( -0.529 0.934 0.223) 1.096 9.774 ( -0.907 0.580 -0.712) 1.290 10.097 ( 0.246 -0.488 2.521) 2.580 10.136 ( -0.470 0.175 1.037) 1.152 ======================= Grid point 325 (104/155) ======================= q-point: (-0.50 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 1.063 -1.758 6.966) 7.263 0.910 ( -1.276 1.732 3.568) 4.166 1.317 ( -4.778 0.961 1.176) 5.013 1.350 ( -2.590 1.230 -4.659) 5.470 1.466 ( -1.683 -0.068 -7.658) 7.841 1.499 ( -0.223 1.500 -9.892) 10.008 1.876 ( 0.039 -3.940 5.113) 6.455 2.132 ( -0.742 -2.637 -5.601) 6.235 2.229 ( -5.392 1.258 3.625) 6.618 2.312 ( -1.667 3.255 1.481) 3.946 2.541 ( -0.728 -1.232 -1.939) 2.410 2.612 ( -3.448 -0.047 -4.641) 5.782 4.181 ( 2.676 -0.171 14.365) 14.613 4.713 ( 1.610 -0.013 -12.396) 12.500 9.734 ( -0.440 0.274 0.073) 0.524 9.761 ( -0.527 -0.176 -0.844) 1.010 10.104 ( 0.060 -0.162 2.187) 2.194 10.135 ( 0.450 -0.176 1.091) 1.193 ======================= Grid point 326 (105/155) ======================= q-point: (-0.40 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -2.498 5.089 8.373) 10.111 0.959 ( 1.291 -4.907 2.060) 5.476 1.185 ( -10.866 1.196 1.906) 11.096 1.265 ( -8.659 -0.119 -4.710) 9.858 1.438 ( -1.858 -0.766 -8.948) 9.171 1.492 ( 0.267 -0.181 -10.586) 10.591 1.911 ( 0.407 -0.727 5.460) 5.523 2.085 ( -8.322 -0.606 5.334) 9.903 2.161 ( -0.994 0.938 -4.711) 4.905 2.238 ( -3.328 1.577 0.127) 3.685 2.528 ( -4.099 -0.330 -2.836) 4.995 2.558 ( -0.022 1.061 -2.952) 3.137 4.236 ( 3.728 -0.270 13.448) 13.958 4.743 ( 2.031 -0.042 -12.040) 12.210 9.729 ( -0.381 -0.551 0.298) 0.733 9.763 ( -0.171 -1.070 -0.949) 1.440 10.103 ( 0.010 0.248 2.506) 2.518 10.154 ( 1.176 -0.829 0.299) 1.469 ======================= Grid point 327 (106/155) ======================= q-point: (-0.30 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -2.148 3.958 12.143) 12.951 0.938 ( -16.594 -0.495 2.194) 16.746 1.047 ( -1.674 -2.378 0.305) 2.924 1.079 ( -14.080 -0.141 -5.045) 14.958 1.444 ( -0.528 -3.221 -8.272) 8.892 1.510 ( 0.507 -1.811 -8.464) 8.670 1.897 ( -1.108 1.977 4.952) 5.446 1.979 ( -4.363 0.887 6.204) 7.636 2.119 ( -2.352 1.588 -4.882) 5.647 2.186 ( -1.931 0.907 -3.323) 3.949 2.467 ( -2.180 1.005 0.231) 2.412 2.564 ( 0.807 0.175 -3.343) 3.444 4.290 ( 2.873 -0.172 12.433) 12.762 4.768 ( 1.185 0.122 -11.556) 11.617 9.737 ( -0.221 -1.548 0.810) 1.760 9.781 ( 0.117 -1.922 -0.981) 2.161 10.100 ( 0.126 0.360 3.106) 3.130 10.187 ( 1.451 -1.087 -0.896) 2.022 ======================= Grid point 328 (107/155) ======================= q-point: (-0.20 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -4.827 0.610 12.571) 13.479 0.666 ( -13.367 0.122 7.432) 15.295 0.823 ( -15.877 -0.782 -4.724) 16.583 1.083 ( 0.704 -0.049 -1.274) 1.456 1.491 ( 0.057 -4.376 -5.330) 6.896 1.557 ( 0.679 -4.546 -6.116) 7.651 1.852 ( -1.521 1.206 5.936) 6.245 1.925 ( -0.129 2.980 1.366) 3.280 2.065 ( -2.125 1.336 -4.640) 5.275 2.138 ( -0.958 3.651 -6.294) 7.339 2.444 ( -0.461 -0.278 2.848) 2.899 2.571 ( 0.591 0.588 -3.085) 3.196 4.324 ( 1.374 -0.022 11.601) 11.682 4.776 ( 0.261 0.314 -11.054) 11.061 9.760 ( -0.035 -2.419 1.361) 2.776 9.811 ( 0.206 -2.407 -0.891) 2.575 10.097 ( 0.137 0.476 3.798) 3.830 10.221 ( 1.147 -0.982 -2.148) 2.625 ======================= Grid point 329 (108/155) ======================= q-point: (-0.10 0.10 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -0.000 1.122 5.990) 6.094 0.669 ( 0.000 -5.303 17.149) 17.950 0.693 ( 0.000 -0.645 -5.058) 5.099 1.066 ( -0.000 3.548 1.603) 3.893 1.542 ( 0.000 -3.647 -2.007) 4.162 1.640 ( 0.000 -7.456 -6.089) 9.627 1.829 ( -0.000 0.716 6.314) 6.354 1.889 ( -0.000 3.142 -3.299) 4.556 2.033 ( -0.000 0.943 -4.196) 4.301 2.068 ( -0.000 6.159 -8.765) 10.712 2.453 ( 0.000 -1.525 3.672) 3.976 2.564 ( -0.000 1.353 -2.153) 2.543 4.334 ( -0.000 0.024 11.196) 11.196 4.772 ( -0.000 0.322 -10.752) 10.757 9.792 ( 0.000 -2.653 1.666) 3.133 9.843 ( 0.000 -2.189 -0.684) 2.293 10.092 ( -0.000 0.605 4.392) 4.433 10.240 ( 0.000 -0.509 -2.951) 2.994 ======================= Grid point 332 (109/155) ======================= q-point: ( 0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.676 0.000 9.271) 9.296 0.921 ( 0.078 0.000 7.169) 7.170 1.333 ( 6.242 0.000 1.464) 6.411 1.402 ( 3.247 0.000 -2.852) 4.322 1.463 ( -2.447 -0.000 7.944) 8.313 1.734 ( 0.426 0.000 -7.276) 7.289 1.738 ( -2.109 -0.000 -6.555) 6.886 1.920 ( -0.278 -0.000 -13.770) 13.773 2.242 ( 10.046 0.000 3.886) 10.771 2.427 ( 6.709 0.000 -5.163) 8.466 2.476 ( 0.301 0.000 1.361) 1.394 2.516 ( 0.110 0.000 0.163) 0.196 4.195 ( -3.174 -0.000 14.480) 14.823 4.724 ( -1.695 -0.000 -12.590) 12.703 9.794 ( -1.224 -0.000 0.577) 1.353 9.816 ( -1.667 -0.000 -0.321) 1.697 10.080 ( 0.264 0.000 3.358) 3.368 10.147 ( -1.012 -0.000 0.678) 1.218 ======================= Grid point 333 (110/155) ======================= q-point: ( 0.30 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 1.652 3.657 9.379) 10.201 0.949 ( -0.654 -2.823 3.980) 4.923 1.382 ( 0.971 0.641 0.427) 1.239 1.419 ( -0.447 0.410 -1.892) 1.987 1.445 ( -1.374 -1.687 6.968) 7.300 1.660 ( -0.815 5.672 -7.227) 9.223 1.757 ( -0.421 -1.377 -7.330) 7.470 1.953 ( -0.224 -5.252 -11.687) 12.815 2.329 ( 1.134 0.914 3.072) 3.400 2.454 ( 1.893 4.219 -0.550) 4.657 2.487 ( -0.304 -1.411 0.280) 1.470 2.559 ( 1.250 -3.268 -2.432) 4.261 4.163 ( -0.643 0.031 15.000) 15.014 4.706 ( -0.371 0.112 -12.598) 12.604 9.771 ( -1.060 0.653 0.140) 1.253 9.788 ( -1.541 0.371 -0.393) 1.633 10.086 ( 0.308 -0.266 2.958) 2.986 10.138 ( -0.340 -0.027 0.964) 1.023 ======================= Grid point 334 (111/155) ======================= q-point: ( 0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 2.008 1.209 8.615) 8.928 0.952 ( -1.208 0.037 2.385) 2.674 1.345 ( -4.520 1.111 0.465) 4.678 1.380 ( -3.836 0.710 -2.333) 4.545 1.454 ( -0.585 -1.591 0.880) 1.910 1.581 ( -0.658 5.138 -7.944) 9.483 1.774 ( -0.182 -2.728 -3.311) 4.294 2.022 ( -0.239 -5.877 -9.052) 10.795 2.266 ( -6.347 1.451 3.810) 7.544 2.401 ( -2.756 3.292 -1.666) 4.606 2.504 ( -0.147 -1.281 1.216) 1.772 2.591 ( -0.992 -1.634 -2.461) 3.117 4.178 ( 2.497 -0.067 14.587) 14.800 4.714 ( 1.468 0.064 -12.412) 12.499 9.749 ( -0.751 0.742 -0.218) 1.079 9.763 ( -1.169 0.243 -0.519) 1.302 10.095 ( 0.253 -0.406 2.565) 2.609 10.135 ( 0.087 0.090 1.026) 1.033 ======================= Grid point 335 (112/155) ======================= q-point: (-0.50 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.940 -1.077 6.668) 6.820 0.915 ( -1.339 2.225 2.855) 3.859 1.216 ( -10.574 1.306 0.850) 10.688 1.276 ( -9.320 0.573 -3.356) 9.922 1.451 ( -0.748 0.818 -6.552) 6.645 1.522 ( -0.227 2.906 -8.563) 9.046 1.822 ( 0.333 -4.703 2.208) 5.207 2.064 ( -3.841 -2.590 -1.749) 4.952 2.148 ( -4.987 -0.586 0.338) 5.032 2.299 ( -5.610 2.259 -2.440) 6.521 2.508 ( -0.840 -0.486 0.676) 1.182 2.582 ( -0.678 0.368 -2.065) 2.204 4.230 ( 3.799 -0.149 13.654) 14.174 4.743 ( 2.189 0.022 -12.054) 12.251 9.731 ( -0.581 0.544 -0.327) 0.861 9.748 ( -0.768 -0.217 -0.686) 1.052 10.103 ( 0.122 -0.296 2.281) 2.304 10.140 ( 0.531 -0.228 0.818) 1.001 ======================= Grid point 336 (113/155) ======================= q-point: (-0.40 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -1.861 4.257 6.380) 7.892 0.888 ( -5.544 -2.170 1.650) 6.178 1.014 ( -12.111 0.168 1.513) 12.207 1.084 ( -13.691 0.458 -3.194) 14.066 1.422 ( -0.702 1.260 -9.061) 9.175 1.501 ( 0.182 0.985 -10.350) 10.398 1.887 ( 0.551 -3.948 4.941) 6.349 1.971 ( -5.976 0.296 6.974) 9.189 2.144 ( -1.378 -0.752 -5.062) 5.300 2.200 ( -3.589 0.492 -3.561) 5.079 2.489 ( -1.186 0.833 1.060) 1.795 2.574 ( 0.520 0.675 -2.653) 2.786 4.286 ( 3.120 -0.117 12.690) 13.069 4.772 ( 1.576 0.163 -11.590) 11.698 9.719 ( -0.453 0.027 -0.091) 0.462 9.746 ( -0.396 -0.913 -0.884) 1.331 10.105 ( 0.056 0.024 2.384) 2.385 10.158 ( 0.825 -1.007 0.064) 1.303 ======================= Grid point 337 (114/155) ======================= q-point: (-0.30 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -15.653 0.908 2.103) 15.820 0.725 ( -1.678 5.446 8.417) 10.165 0.807 ( -14.906 -0.012 -2.592) 15.129 1.027 ( 0.170 -3.531 0.010) 3.535 1.411 ( -0.271 -0.950 -8.929) 8.984 1.500 ( 0.166 -0.522 -10.362) 10.376 1.883 ( -2.021 1.200 6.806) 7.201 1.948 ( -0.193 -2.133 5.756) 6.142 2.096 ( -2.238 1.373 -3.960) 4.751 2.186 ( -0.163 0.079 -4.647) 4.651 2.460 ( -0.633 1.329 1.842) 2.358 2.577 ( 0.563 0.268 -3.467) 3.523 4.323 ( 1.573 -0.006 11.917) 12.020 4.785 ( 0.595 0.390 -11.145) 11.167 9.718 ( -0.231 -0.837 0.411) 0.961 9.758 ( -0.098 -1.702 -1.040) 1.997 10.105 ( 0.064 0.165 2.804) 2.809 10.187 ( 0.693 -1.560 -1.005) 1.981 ======================= Grid point 338 (115/155) ======================= q-point: (-0.20 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -0.000 1.636 3.759) 4.100 0.657 ( -0.000 4.139 13.387) 14.013 0.674 ( 0.000 -0.868 -4.231) 4.319 1.071 ( 0.000 -2.574 -1.709) 3.090 1.438 ( 0.000 -3.674 -7.747) 8.574 1.519 ( 0.000 -2.345 -8.146) 8.477 1.853 ( -0.000 1.140 6.764) 6.859 1.954 ( -0.000 1.081 3.766) 3.918 2.062 ( -0.000 1.311 -4.095) 4.299 2.172 ( -0.000 2.070 -5.072) 5.478 2.442 ( -0.000 0.682 2.509) 2.600 2.580 ( -0.000 0.178 -3.671) 3.675 4.334 ( -0.000 0.050 11.504) 11.504 4.783 ( -0.000 0.486 -10.897) 10.908 9.733 ( 0.000 -1.792 0.976) 2.041 9.783 ( 0.000 -2.301 -1.055) 2.532 10.103 ( -0.000 0.275 3.349) 3.360 10.213 ( 0.000 -1.597 -1.920) 2.497 ======================= Grid point 343 (116/155) ======================= q-point: ( 0.30 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 1.457 0.000 6.890) 7.042 0.922 ( 0.107 0.000 4.648) 4.649 1.360 ( -4.549 -0.000 0.858) 4.629 1.387 ( -4.219 -0.000 -1.999) 4.668 1.418 ( -0.511 -0.000 8.156) 8.172 1.678 ( -1.784 -0.000 -6.391) 6.635 1.757 ( 0.990 0.000 -8.586) 8.643 1.909 ( -0.392 -0.000 -13.374) 13.379 2.287 ( -6.820 -0.000 3.704) 7.761 2.438 ( -5.488 -0.000 -4.182) 6.899 2.505 ( 0.886 0.000 2.452) 2.608 2.553 ( 1.628 0.000 0.183) 1.638 4.177 ( 2.436 0.000 14.712) 14.912 4.715 ( 1.381 0.000 -12.417) 12.493 9.760 ( -0.904 -0.000 -0.356) 0.972 9.767 ( -1.416 -0.000 -0.319) 1.452 10.089 ( 0.277 0.000 2.834) 2.848 10.136 ( 0.118 0.000 0.965) 0.972 ======================= Grid point 344 (117/155) ======================= q-point: ( 0.40 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 1.102 2.704 6.874) 7.468 0.936 ( -0.425 -0.891 2.807) 2.976 1.243 ( -10.376 0.690 0.534) 10.413 1.284 ( -9.606 0.083 -2.496) 9.925 1.427 ( -0.054 -1.897 6.131) 6.418 1.628 ( -1.112 3.875 -6.243) 7.431 1.762 ( 0.593 0.498 -8.615) 8.649 1.945 ( -0.359 -5.425 -10.278) 11.628 2.155 ( -8.945 0.458 4.495) 10.022 2.327 ( -7.883 0.277 -4.127) 8.902 2.515 ( 1.117 0.726 2.925) 3.214 2.577 ( 0.663 -0.525 -0.303) 0.898 4.228 ( 3.836 -0.042 13.822) 14.345 4.744 ( 2.229 0.016 -12.045) 12.250 9.745 ( -0.616 0.439 -0.714) 1.040 9.747 ( -1.063 0.059 -0.333) 1.115 10.094 ( 0.184 -0.236 2.661) 2.677 10.139 ( 0.275 0.043 0.836) 0.881 ======================= Grid point 345 (118/155) ======================= q-point: (-0.50 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -2.388 1.120 5.300) 5.920 0.910 ( -3.619 0.908 1.177) 3.913 1.041 ( -12.983 1.593 1.500) 13.166 1.099 ( -12.846 0.688 -1.693) 12.975 1.448 ( 0.025 -0.838 -1.178) 1.446 1.563 ( -0.380 4.215 -6.427) 7.695 1.781 ( 0.497 -2.583 -3.657) 4.505 1.975 ( -3.979 -1.305 2.737) 5.002 2.068 ( -2.280 -3.754 -4.864) 6.554 2.213 ( -6.280 0.294 -4.045) 7.476 2.517 ( 0.657 1.279 2.683) 3.044 2.586 ( 0.426 0.195 -0.854) 0.974 4.284 ( 3.274 -0.043 12.912) 13.321 4.775 ( 1.836 0.098 -11.620) 11.765 9.731 ( -0.428 0.676 -0.794) 1.127 9.734 ( -0.673 -0.123 -0.467) 0.828 10.100 ( 0.106 -0.351 2.421) 2.448 10.144 ( 0.357 -0.163 0.609) 0.725 ======================= Grid point 346 (119/155) ======================= q-point: (-0.40 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -12.994 0.803 0.861) 13.047 0.769 ( -13.122 -0.529 -2.515) 13.371 0.891 ( -2.357 4.265 5.185) 7.116 0.969 ( -2.208 -0.004 2.637) 3.439 1.438 ( -0.165 1.968 -7.782) 8.029 1.522 ( 0.062 2.186 -7.974) 8.268 1.838 ( 0.467 -4.986 2.376) 5.543 1.914 ( -2.661 0.840 7.247) 7.766 2.111 ( -0.404 -2.165 -5.757) 6.164 2.142 ( -2.723 -1.692 -5.497) 6.364 2.503 ( 0.131 1.973 2.712) 3.356 2.588 ( 0.377 0.441 -1.766) 1.859 4.323 ( 1.732 0.012 12.225) 12.347 4.793 ( 0.860 0.298 -11.246) 11.283 9.717 ( -0.255 0.572 -0.582) 0.855 9.731 ( -0.302 -0.568 -0.673) 0.931 10.105 ( 0.043 -0.199 2.302) 2.311 10.156 ( 0.337 -0.798 0.127) 0.875 ======================= Grid point 347 (120/155) ======================= q-point: (-0.30 0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -0.000 1.542 1.459) 2.123 0.654 ( 0.000 -0.723 -3.301) 3.379 0.808 ( -0.000 6.569 7.032) 9.623 0.983 ( 0.000 -3.278 1.685) 3.686 1.413 ( -0.000 1.427 -9.083) 9.194 1.504 ( -0.000 0.911 -10.404) 10.443 1.881 ( -0.000 1.104 7.183) 7.268 1.905 ( 0.000 -4.673 5.271) 7.044 2.093 ( -0.000 1.090 -3.888) 4.038 2.170 ( 0.000 -2.432 -5.951) 6.429 2.477 ( -0.000 2.010 2.653) 3.329 2.586 ( -0.000 0.404 -2.812) 2.841 4.336 ( -0.000 0.058 11.862) 11.862 4.795 ( -0.000 0.450 -11.046) 11.055 9.711 ( 0.000 -0.006 -0.118) 0.118 9.740 ( 0.000 -1.165 -0.914) 1.480 10.106 ( -0.000 0.009 2.466) 2.466 10.173 ( 0.000 -1.420 -0.545) 1.521 ======================= Grid point 354 (121/155) ======================= q-point: ( 0.40 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -3.528 -0.000 3.845) 5.218 0.903 ( -4.146 -0.000 1.748) 4.500 1.066 ( -11.480 -0.000 1.771) 11.616 1.108 ( -11.709 -0.000 -0.946) 11.747 1.413 ( -0.008 -0.000 8.571) 8.571 1.634 ( -1.006 -0.000 -5.970) 6.054 1.787 ( 0.840 0.000 -9.288) 9.325 1.900 ( -0.080 -0.000 -9.852) 9.853 2.034 ( -6.604 -0.000 3.439) 7.446 2.216 ( -6.332 -0.000 -3.775) 7.372 2.536 ( 0.940 0.000 2.707) 2.866 2.586 ( 0.732 0.000 0.138) 0.745 4.284 ( 3.322 0.000 12.999) 13.416 4.776 ( 1.926 0.000 -11.621) 11.780 9.734 ( -0.763 -0.000 -0.174) 0.783 9.741 ( -0.355 -0.000 -1.132) 1.187 10.095 ( 0.094 0.000 2.706) 2.707 10.144 ( 0.243 0.000 0.657) 0.700 ======================= Grid point 355 (122/155) ======================= q-point: (-0.50 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 400 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -12.732 1.098 -0.236) 12.782 0.753 ( -13.381 -0.691 -1.827) 13.523 0.963 ( -1.661 2.462 5.276) 6.055 1.006 ( -1.837 0.989 3.057) 3.702 1.429 ( 0.069 -2.122 5.757) 6.136 1.604 ( -0.402 2.936 -5.433) 6.189 1.780 ( 0.432 1.199 -9.036) 9.125 1.921 ( -1.212 -1.047 3.833) 4.155 1.985 ( -1.647 -4.538 -8.020) 9.361 2.143 ( -3.178 0.198 -3.686) 4.871 2.542 ( 0.524 0.944 2.633) 2.846 2.594 ( 0.365 0.093 -0.093) 0.388 4.324 ( 1.805 0.008 12.410) 12.540 4.798 ( 1.014 0.109 -11.298) 11.344 9.725 ( -0.382 -0.042 -0.177) 0.424 9.734 ( -0.178 0.509 -1.262) 1.373 10.098 ( 0.042 -0.259 2.601) 2.615 10.147 ( 0.155 -0.068 0.509) 0.536 ======================= Grid point 356 (123/155) ======================= q-point: (-0.40 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -0.000 1.116 -0.265) 1.147 0.638 ( 0.000 -0.560 -2.475) 2.537 0.921 ( -0.000 2.706 5.962) 6.547 0.974 ( -0.000 2.249 3.180) 3.895 1.449 ( 0.000 -0.490 -2.194) 2.248 1.558 ( -0.000 3.608 -5.578) 6.643 1.791 ( 0.000 -2.622 -3.659) 4.501 1.904 ( -0.000 0.659 7.427) 7.456 2.054 ( 0.000 -6.393 -9.525) 11.472 2.113 ( -0.000 0.581 -3.679) 3.725 2.529 ( -0.000 1.784 2.774) 3.298 2.595 ( -0.000 0.252 -0.790) 0.829 4.337 ( -0.000 0.036 12.137) 12.137 4.804 ( -0.000 0.262 -11.150) 11.153 9.723 ( -0.000 0.144 -0.501) 0.521 9.725 ( -0.000 0.400 -0.916) 1.000 10.102 ( 0.000 -0.349 2.396) 2.421 10.151 ( 0.000 -0.368 0.333) 0.496 ======================= Grid point 366 (124/155) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.000 -0.000 -1.143) 1.143 0.628 ( -0.000 0.000 -1.903) 1.903 0.976 ( -0.000 0.000 4.466) 4.466 1.001 ( 0.000 -0.000 4.798) 4.798 1.413 ( 0.000 -0.000 8.776) 8.776 1.619 ( 0.000 -0.000 -5.851) 5.851 1.801 ( 0.000 -0.000 -9.452) 9.452 1.912 ( 0.000 -0.000 7.500) 7.500 1.929 ( -0.000 0.000 -13.504) 13.504 2.121 ( 0.000 -0.000 -3.593) 3.593 2.552 ( -0.000 0.000 2.502) 2.502 2.598 ( 0.000 -0.000 0.183) 0.183 4.338 ( 0.000 -0.000 12.240) 12.240 4.807 ( 0.000 -0.000 -11.187) 11.187 9.722 ( 0.000 -0.000 -0.074) 0.074 9.736 ( 0.000 -0.000 -1.434) 1.434 10.096 ( 0.000 -0.000 2.696) 2.696 10.148 ( 0.000 -0.000 0.482) 0.482 ======================= Grid point 412 (125/155) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 0.000 -6.022) 6.022 0.594 ( 0.000 0.000 6.022) 6.022 1.005 ( 0.000 0.000 -4.717) 4.717 1.005 ( 0.000 0.000 4.717) 4.717 1.672 ( 0.000 0.000 -9.169) 9.169 1.672 ( 0.000 0.000 9.169) 9.169 1.780 ( 0.000 0.000 -2.628) 2.628 1.780 ( 0.000 0.000 2.628) 2.628 1.929 ( 0.000 0.000 -5.353) 5.353 1.929 ( 0.000 0.000 5.353) 5.353 2.523 ( 0.000 0.000 -0.792) 0.792 2.523 ( 0.000 0.000 0.792) 0.792 4.553 ( 0.000 0.000 -11.777) 11.777 4.553 ( 0.000 0.000 11.777) 11.777 9.859 ( 0.000 0.000 -1.062) 1.062 9.859 ( 0.000 0.000 1.062) 1.062 10.171 ( 0.000 0.000 -4.371) 4.371 10.171 ( 0.000 0.000 4.371) 4.371 ======================= Grid point 414 (126/155) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 16.002 0.014 -5.388) 16.885 0.736 ( 16.002 0.014 5.388) 16.885 0.992 ( 0.184 2.008 -7.990) 8.241 0.992 ( 0.184 2.008 7.990) 8.241 1.618 ( -0.601 6.198 -5.235) 8.135 1.618 ( -0.601 6.198 5.235) 8.135 1.821 ( -1.482 -6.826 -4.446) 8.280 1.821 ( -1.482 -6.826 4.446) 8.280 1.963 ( 3.835 -0.673 -5.737) 6.934 1.963 ( 3.835 -0.673 5.737) 6.934 2.519 ( -0.316 0.279 -1.680) 1.733 2.519 ( -0.316 0.279 1.680) 1.733 4.549 ( -0.590 -0.069 -12.046) 12.061 4.549 ( -0.590 -0.069 12.046) 12.061 9.846 ( -0.377 1.559 -1.145) 1.971 9.846 ( -0.377 1.559 1.145) 1.971 10.167 ( -0.625 -0.163 -4.027) 4.079 10.167 ( -0.625 -0.163 4.027) 4.079 ======================= Grid point 416 (127/155) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 3.050 1.014 -9.667) 10.187 0.945 ( 3.050 1.014 9.667) 10.187 1.023 ( 14.211 1.207 -4.555) 14.972 1.023 ( 14.211 1.207 4.555) 14.972 1.523 ( -1.215 6.684 -2.554) 7.257 1.523 ( -1.215 6.684 2.554) 7.257 1.887 ( -1.126 -7.007 -6.437) 9.581 1.887 ( -1.126 -7.007 6.437) 9.581 2.058 ( 6.877 -1.216 -6.135) 9.296 2.058 ( 6.877 -1.216 6.135) 9.296 2.509 ( -0.292 0.410 -2.477) 2.528 2.509 ( -0.292 0.410 2.477) 2.528 4.534 ( -1.582 0.018 -12.720) 12.818 4.534 ( -1.582 0.018 12.720) 12.818 9.814 ( -0.568 2.220 -1.217) 2.594 9.814 ( -0.568 2.220 1.217) 2.594 10.157 ( -0.843 -0.135 -3.195) 3.308 10.157 ( -0.843 -0.135 3.195) 3.308 ======================= Grid point 418 (128/155) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.423 0.322 -10.907) 10.919 0.945 ( 0.423 0.322 10.907) 10.919 1.223 ( 10.932 0.834 -2.861) 11.331 1.223 ( 10.932 0.834 2.861) 11.331 1.428 ( -0.926 5.532 -1.753) 5.876 1.428 ( -0.926 5.532 1.753) 5.876 1.956 ( -0.577 -6.023 -7.126) 9.348 1.956 ( -0.577 -6.023 7.126) 9.348 2.188 ( 8.225 -0.357 -4.915) 9.588 2.188 ( 8.225 -0.357 4.915) 9.588 2.506 ( 0.540 0.037 -2.015) 2.087 2.506 ( 0.540 0.037 2.015) 2.087 4.501 ( -2.505 0.190 -13.542) 13.773 4.501 ( -2.505 0.190 13.542) 13.773 9.780 ( -0.479 1.888 -1.143) 2.258 9.780 ( -0.479 1.888 1.143) 2.258 10.146 ( -0.686 -0.008 -2.222) 2.325 10.146 ( -0.686 -0.008 2.222) 2.325 ======================= Grid point 420 (129/155) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.458 -0.592 -7.136) 7.175 0.955 ( 0.458 -0.592 7.136) 7.175 1.305 ( 2.136 2.583 -2.242) 4.033 1.305 ( 2.136 2.583 2.242) 4.033 1.387 ( 2.066 1.355 -2.054) 3.213 1.387 ( 2.066 1.355 2.054) 3.213 2.011 ( -0.300 -3.729 -7.067) 7.996 2.011 ( -0.300 -3.729 7.067) 7.996 2.288 ( 4.681 0.819 -1.227) 4.908 2.288 ( 4.681 0.819 1.227) 4.908 2.531 ( 2.048 -0.625 -1.243) 2.476 2.531 ( 2.048 -0.625 1.243) 2.476 4.460 ( -2.133 0.216 -14.245) 14.405 4.460 ( -2.133 0.216 14.245) 14.405 9.756 ( -0.239 1.016 -1.000) 1.445 9.756 ( -0.239 1.016 1.000) 1.445 10.138 ( -0.363 0.046 -1.331) 1.381 10.138 ( -0.363 0.046 1.331) 1.381 ======================= Grid point 422 (130/155) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 0.000 -0.000 -1.550) 1.550 0.964 ( 0.000 -0.000 1.550) 1.550 1.293 ( 0.000 -0.000 -2.700) 2.700 1.293 ( 0.000 -0.000 2.700) 2.700 1.404 ( 0.000 -0.000 -2.664) 2.664 1.404 ( 0.000 -0.000 2.664) 2.664 2.032 ( 0.000 -0.000 -6.908) 6.908 2.032 ( 0.000 -0.000 6.908) 6.908 2.315 ( 0.000 -0.000 -1.323) 1.323 2.315 ( 0.000 -0.000 1.323) 1.323 2.557 ( 0.000 -0.000 -2.758) 2.758 2.557 ( 0.000 -0.000 2.758) 2.758 4.441 ( 0.000 -0.000 -14.532) 14.532 4.441 ( 0.000 -0.000 14.532) 14.532 9.748 ( 0.000 -0.000 -0.929) 0.929 9.748 ( 0.000 -0.000 0.929) 0.929 10.135 ( 0.000 -0.000 -0.864) 0.864 10.135 ( 0.000 -0.000 0.864) 0.864 ======================= Grid point 436 (131/155) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 6.168 0.000 -0.848) 6.226 0.960 ( 6.168 0.000 0.848) 6.226 1.046 ( 10.624 0.000 -0.692) 10.647 1.046 ( 10.624 0.000 0.692) 10.647 1.671 ( 0.005 0.000 -9.215) 9.215 1.671 ( 0.005 0.000 9.215) 9.215 1.727 ( -2.633 -0.000 -3.666) 4.513 1.727 ( -2.633 -0.000 3.666) 4.513 2.043 ( 7.314 0.000 -6.378) 9.704 2.043 ( 7.314 0.000 6.378) 9.704 2.515 ( -0.416 -0.000 -1.002) 1.085 2.515 ( -0.416 -0.000 1.002) 1.085 4.534 ( -1.437 -0.000 -12.654) 12.735 4.534 ( -1.437 -0.000 12.654) 12.735 9.846 ( -0.897 -0.000 -0.934) 1.295 9.846 ( -0.897 -0.000 0.934) 1.295 10.153 ( -0.901 -0.000 -3.431) 3.547 10.153 ( -0.901 -0.000 3.431) 3.547 ======================= Grid point 438 (132/155) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -0.312 1.028 -6.231) 6.323 0.969 ( -0.312 1.028 6.231) 6.323 1.238 ( 10.930 0.339 -2.900) 11.314 1.238 ( 10.930 0.339 2.900) 11.314 1.588 ( -1.245 7.133 -3.602) 8.087 1.588 ( -1.245 7.133 3.602) 8.087 1.776 ( -1.147 -7.889 -6.285) 10.151 1.776 ( -1.147 -7.889 6.285) 10.151 2.179 ( 9.845 -0.236 -5.984) 11.523 2.179 ( 9.845 -0.236 5.984) 11.523 2.509 ( -0.166 0.085 -1.507) 1.518 2.509 ( -0.166 0.085 1.507) 1.518 4.504 ( -2.329 0.097 -13.459) 13.659 4.504 ( -2.329 0.097 13.459) 13.659 9.821 ( -1.219 1.130 -0.870) 1.876 9.821 ( -1.219 1.130 0.870) 1.876 10.142 ( -0.727 -0.206 -2.595) 2.703 10.142 ( -0.727 -0.206 2.595) 2.703 ======================= Grid point 440 (133/155) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -0.101 0.604 -7.843) 7.867 0.954 ( -0.101 0.604 7.843) 7.867 1.349 ( 4.639 0.709 -1.585) 4.953 1.349 ( 4.639 0.709 1.585) 4.953 1.486 ( -1.003 6.276 -1.809) 6.608 1.486 ( -1.003 6.276 1.809) 6.608 1.860 ( -0.620 -7.687 -7.704) 10.901 1.860 ( -0.620 -7.687 7.704) 10.901 2.313 ( 6.969 0.909 -3.840) 8.009 2.313 ( 6.969 0.909 3.840) 8.009 2.516 ( 1.020 -0.575 -1.788) 2.137 2.516 ( 1.020 -0.575 1.788) 2.137 4.466 ( -2.181 0.218 -14.190) 14.358 4.466 ( -2.181 0.218 14.190) 14.358 9.787 ( -1.124 1.300 -0.831) 1.908 9.787 ( -1.124 1.300 0.831) 1.908 10.136 ( -0.410 -0.175 -1.829) 1.883 10.136 ( -0.410 -0.175 1.829) 1.883 ======================= Grid point 442 (134/155) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.076 -0.349 -6.112) 6.123 0.953 ( 0.076 -0.349 6.112) 6.123 1.356 ( -0.275 3.425 -1.481) 3.742 1.356 ( -0.275 3.425 1.481) 3.742 1.421 ( -0.443 2.256 -1.944) 3.011 1.421 ( -0.443 2.256 1.944) 3.011 1.941 ( -0.270 -6.487 -7.862) 10.196 1.941 ( -0.270 -6.487 7.862) 10.196 2.348 ( 0.589 2.087 -1.847) 2.848 2.348 ( 0.589 2.087 1.847) 2.848 2.546 ( 0.866 -0.821 -2.755) 3.003 2.546 ( 0.866 -0.821 2.755) 3.003 4.443 ( -0.276 0.147 -14.550) 14.554 4.443 ( -0.276 0.147 14.550) 14.554 9.759 ( -0.818 0.810 -0.791) 1.396 9.759 ( -0.818 0.810 0.791) 1.396 10.134 ( -0.113 -0.087 -1.199) 1.207 10.134 ( -0.113 -0.087 1.199) 1.207 ======================= Grid point 444 (135/155) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -0.306 -0.485 -1.758) 1.849 0.958 ( -0.306 -0.485 1.758) 1.849 1.298 ( -1.965 2.432 -2.173) 3.808 1.298 ( -1.965 2.432 2.173) 3.808 1.381 ( -2.997 0.617 -2.357) 3.862 1.381 ( -2.997 0.617 2.357) 3.862 2.006 ( 0.010 -4.053 -7.273) 8.326 2.006 ( 0.010 -4.053 7.273) 8.326 2.298 ( -4.001 1.591 -2.856) 5.166 2.298 ( -4.001 1.591 2.856) 5.166 2.544 ( -1.403 0.326 -2.268) 2.686 2.544 ( -1.403 0.326 2.268) 2.686 4.457 ( 2.011 -0.059 -14.347) 14.488 4.457 ( 2.011 -0.059 14.347) 14.488 9.744 ( -0.531 0.025 -0.844) 0.997 9.744 ( -0.531 0.025 0.844) 0.997 10.135 ( 0.168 -0.124 -0.943) 0.966 10.135 ( 0.168 -0.124 0.943) 0.966 ======================= Grid point 446 (136/155) ======================= q-point: (-0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -0.870 0.186 -5.982) 6.048 0.951 ( -0.870 0.186 5.982) 6.048 1.208 ( -9.420 0.205 -0.893) 9.465 1.208 ( -9.420 0.205 0.893) 9.465 1.342 ( -1.076 -1.113 -2.133) 2.636 1.342 ( -1.076 -1.113 2.133) 2.636 2.035 ( -0.019 -0.334 -6.500) 6.509 2.035 ( -0.019 -0.334 6.500) 6.509 2.198 ( -6.620 0.752 -4.127) 7.837 2.198 ( -6.620 0.752 4.127) 7.837 2.515 ( -0.934 0.822 -1.274) 1.781 2.515 ( -0.934 0.822 1.274) 1.781 4.496 ( 2.717 -0.124 -13.710) 13.977 4.496 ( 2.717 -0.124 13.710) 13.977 9.743 ( -0.274 -0.932 -1.045) 1.427 9.743 ( -0.274 -0.932 1.045) 1.427 10.142 ( 0.429 -0.267 -1.482) 1.565 10.142 ( 0.429 -0.267 1.482) 1.565 ======================= Grid point 448 (137/155) ======================= q-point: (-0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -2.438 -0.247 -10.022) 10.317 0.930 ( -2.438 -0.247 10.022) 10.317 1.008 ( -14.993 0.280 -2.244) 15.162 1.008 ( -14.993 0.280 2.244) 15.162 1.377 ( 0.564 -4.503 -3.166) 5.533 1.377 ( 0.564 -4.503 3.166) 5.533 2.011 ( -1.008 2.615 -6.239) 6.840 2.011 ( -1.008 2.615 6.239) 6.840 2.099 ( -4.356 1.560 -5.789) 7.411 2.099 ( -4.356 1.560 5.789) 7.411 2.502 ( 0.043 0.138 -2.926) 2.930 2.502 ( 0.043 0.138 2.926) 2.930 4.534 ( 1.916 0.019 -12.913) 13.054 4.534 ( 1.916 0.019 12.913) 13.054 9.758 ( -0.023 -1.934 -1.312) 2.338 9.758 ( -0.023 -1.934 1.312) 2.338 10.154 ( 0.588 -0.369 -2.431) 2.528 10.154 ( 0.588 -0.369 2.431) 2.528 ======================= Grid point 450 (138/155) ======================= q-point: (-0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -15.920 -0.096 -4.465) 16.535 0.735 ( -15.920 -0.096 4.465) 16.535 0.939 ( -0.407 -1.235 -13.506) 13.568 0.939 ( -0.407 -1.235 13.506) 13.568 1.456 ( 0.623 -6.428 -2.996) 7.120 1.456 ( 0.623 -6.428 2.996) 7.120 1.961 ( -0.558 2.671 -5.578) 6.210 1.961 ( -0.558 2.671 5.578) 6.210 2.017 ( -1.961 4.389 -5.965) 7.661 2.017 ( -1.961 4.389 5.965) 7.661 2.508 ( 0.256 -0.457 -3.516) 3.555 2.508 ( 0.256 -0.457 3.516) 3.555 4.552 ( 0.779 0.187 -12.224) 12.251 4.552 ( 0.779 0.187 12.224) 12.251 9.788 ( 0.112 -2.625 -1.476) 3.013 9.788 ( 0.112 -2.625 1.476) 3.013 10.167 ( 0.481 -0.286 -3.394) 3.440 10.167 ( 0.481 -0.286 3.394) 3.440 ======================= Grid point 452 (139/155) ======================= q-point: (-0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -0.000 0.015 -5.435) 5.435 0.594 ( -0.000 0.015 5.435) 5.435 0.961 ( 0.000 -2.515 -12.231) 12.487 0.961 ( 0.000 -2.515 12.231) 12.487 1.544 ( 0.000 -6.730 -3.469) 7.572 1.544 ( 0.000 -6.730 3.469) 7.572 1.923 ( -0.000 7.267 -5.794) 9.294 1.923 ( -0.000 7.267 5.794) 9.294 1.941 ( -0.000 0.914 -5.434) 5.511 1.941 ( -0.000 0.914 5.434) 5.511 2.517 ( 0.000 -0.510 -2.904) 2.948 2.517 ( 0.000 -0.510 2.904) 2.948 4.555 ( -0.000 0.198 -11.884) 11.885 4.555 ( -0.000 0.198 11.884) 11.885 9.822 ( 0.000 -2.565 -1.406) 2.925 9.822 ( 0.000 -2.565 1.406) 2.925 10.173 ( 0.000 -0.016 -4.023) 4.023 10.173 ( 0.000 -0.016 4.023) 4.023 ======================= Grid point 458 (140/155) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -0.600 -0.000 -3.068) 3.127 0.967 ( -0.600 -0.000 3.068) 3.127 1.357 ( 4.756 0.000 -1.727) 5.060 1.357 ( 4.756 0.000 1.727) 5.060 1.649 ( -2.138 -0.000 -6.711) 7.043 1.649 ( -2.138 -0.000 6.711) 7.043 1.676 ( 0.181 0.000 -6.372) 6.375 1.676 ( 0.181 0.000 6.372) 6.375 2.325 ( 8.388 0.000 -4.904) 9.716 2.325 ( 8.388 0.000 4.904) 9.716 2.507 ( 0.089 0.000 -1.133) 1.137 2.507 ( 0.089 0.000 1.133) 1.137 4.469 ( -2.190 -0.000 -14.187) 14.355 4.469 ( -2.190 -0.000 14.187) 14.355 9.806 ( -1.594 -0.000 -0.635) 1.716 9.806 ( -1.594 -0.000 0.635) 1.716 10.133 ( -0.328 -0.000 -1.975) 2.002 10.133 ( -0.328 -0.000 1.975) 2.002 ======================= Grid point 460 (141/155) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.194 0.408 -3.961) 3.986 0.957 ( -0.194 0.408 3.961) 3.986 1.391 ( 0.219 0.350 -0.851) 0.946 1.391 ( 0.219 0.350 0.851) 0.946 1.551 ( -1.175 6.921 -4.296) 8.230 1.551 ( -1.175 6.921 4.296) 8.230 1.754 ( -0.348 -7.943 -7.591) 10.993 1.754 ( -0.348 -7.943 7.591) 10.993 2.394 ( 0.926 1.234 -3.713) 4.021 2.394 ( 0.926 1.234 3.713) 4.021 2.523 ( 1.375 -0.797 -1.920) 2.492 2.523 ( 1.375 -0.797 1.920) 2.492 4.446 ( -0.452 0.092 -14.591) 14.598 4.446 ( -0.452 0.092 14.591) 14.598 9.778 ( -1.449 0.535 -0.525) 1.631 9.778 ( -1.449 0.535 0.525) 1.631 10.131 ( -0.043 -0.091 -1.530) 1.534 10.131 ( -0.043 -0.091 1.530) 1.534 ======================= Grid point 462 (142/155) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.010 0.244 -3.945) 3.953 0.952 ( 0.010 0.244 3.945) 3.953 1.354 ( -4.201 0.943 -0.455) 4.329 1.354 ( -4.201 0.943 0.455) 4.329 1.455 ( -1.056 5.807 -3.109) 6.671 1.455 ( -1.056 5.807 3.109) 6.671 1.850 ( -0.043 -7.832 -8.314) 11.422 1.850 ( -0.043 -7.832 8.314) 11.422 2.340 ( -4.987 1.484 -3.852) 6.473 2.340 ( -4.987 1.484 3.852) 6.473 2.546 ( 0.380 -0.134 -2.469) 2.502 2.546 ( 0.380 -0.134 2.469) 2.502 4.457 ( 1.854 0.040 -14.437) 14.556 4.457 ( 1.854 0.040 14.437) 14.556 9.752 ( -1.075 0.510 -0.495) 1.288 9.752 ( -1.075 0.510 0.495) 1.288 10.133 ( 0.100 -0.086 -1.213) 1.220 10.133 ( 0.100 -0.086 1.213) 1.220 ======================= Grid point 464 (143/155) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -0.727 -0.029 -1.956) 2.087 0.947 ( -0.727 -0.029 1.956) 2.087 1.236 ( -9.782 1.230 -1.077) 9.918 1.236 ( -9.782 1.230 1.077) 9.918 1.379 ( -0.751 4.152 -2.428) 4.868 1.379 ( -0.751 4.152 2.428) 4.868 1.941 ( 0.265 -6.512 -7.861) 10.211 1.941 ( 0.265 -6.512 7.861) 10.211 2.225 ( -7.347 1.131 -4.752) 8.823 2.225 ( -7.347 1.131 4.752) 8.823 2.541 ( -0.023 1.057 -2.227) 2.465 2.541 ( -0.023 1.057 2.227) 2.465 4.495 ( 2.841 -0.021 -13.859) 14.148 4.495 ( 2.841 -0.021 13.859) 14.148 9.734 ( -0.739 0.134 -0.601) 0.962 9.734 ( -0.739 0.134 0.601) 0.962 10.136 ( 0.209 -0.171 -1.117) 1.149 10.136 ( 0.209 -0.171 1.117) 1.149 ======================= Grid point 466 (144/155) ======================= q-point: (-0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -5.714 -0.689 -1.071) 5.855 0.916 ( -5.714 -0.689 1.071) 5.855 1.042 ( -11.076 1.893 -2.483) 11.508 1.042 ( -11.076 1.893 2.483) 11.508 1.335 ( -0.179 1.507 -3.056) 3.412 1.335 ( -0.179 1.507 3.056) 3.412 2.009 ( 0.046 -3.358 -5.846) 6.742 2.009 ( 0.046 -3.358 5.846) 6.742 2.113 ( -5.401 0.290 -4.797) 7.229 2.113 ( -5.401 0.290 4.797) 7.229 2.525 ( 0.187 1.533 -2.431) 2.880 2.525 ( 0.187 1.533 2.431) 2.880 4.535 ( 2.244 0.065 -13.137) 13.328 4.535 ( 2.244 0.065 13.137) 13.328 9.728 ( -0.446 -0.549 -0.880) 1.129 9.728 ( -0.446 -0.549 0.880) 1.129 10.144 ( 0.296 -0.389 -1.518) 1.595 10.144 ( 0.296 -0.389 1.518) 1.595 ======================= Grid point 468 (145/155) ======================= q-point: (-0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -15.048 -0.242 -2.936) 15.334 0.731 ( -15.048 -0.242 2.936) 15.334 0.948 ( -0.903 1.544 -9.863) 10.023 0.948 ( -0.903 1.544 9.863) 10.023 1.339 ( 0.153 -2.149 -3.734) 4.311 1.339 ( 0.153 -2.149 3.734) 4.311 2.002 ( -1.757 1.111 -5.465) 5.847 2.002 ( -1.757 1.111 5.465) 5.847 2.078 ( -0.727 -0.651 -6.451) 6.525 2.078 ( -0.727 -0.651 6.451) 6.525 2.512 ( 0.229 1.030 -3.318) 3.482 2.512 ( 0.229 1.030 3.318) 3.482 4.558 ( 1.038 0.237 -12.495) 12.541 4.558 ( 1.038 0.237 12.495) 12.541 9.735 ( -0.164 -1.455 -1.234) 1.915 9.735 ( -0.164 -1.455 1.234) 1.915 10.154 ( 0.267 -0.611 -2.282) 2.377 10.154 ( 0.267 -0.611 2.282) 2.377 ======================= Grid point 470 (146/155) ======================= q-point: (-0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -0.000 0.087 -4.023) 4.024 0.595 ( -0.000 0.087 4.023) 4.024 0.930 ( -0.000 0.350 -13.220) 13.224 0.930 ( -0.000 0.350 13.220) 13.224 1.388 ( 0.000 -5.126 -3.580) 6.252 1.388 ( 0.000 -5.126 3.580) 6.252 1.970 ( -0.000 1.353 -5.562) 5.724 1.970 ( -0.000 1.353 5.562) 5.724 2.061 ( -0.000 2.933 -6.304) 6.953 2.061 ( -0.000 2.933 6.304) 6.953 2.507 ( -0.000 0.079 -3.891) 3.891 2.507 ( -0.000 0.079 3.891) 3.891 4.562 ( -0.000 0.309 -12.144) 12.148 4.562 ( -0.000 0.309 12.144) 12.148 9.758 ( 0.000 -2.279 -1.481) 2.717 9.758 ( 0.000 -2.279 1.481) 2.717 10.165 ( 0.000 -0.616 -3.027) 3.089 10.165 ( 0.000 -0.616 3.027) 3.089 ======================= Grid point 480 (147/155) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 0.124 0.000 -1.500) 1.505 0.959 ( 0.124 0.000 1.500) 1.505 1.364 ( -4.324 -0.000 -0.470) 4.350 1.364 ( -4.324 -0.000 0.470) 4.350 1.596 ( -1.357 -0.000 -5.501) 5.666 1.596 ( -1.357 -0.000 5.501) 5.666 1.683 ( 0.336 0.000 -5.787) 5.797 1.683 ( 0.336 0.000 5.787) 5.797 2.360 ( -5.779 -0.000 -3.940) 6.994 2.360 ( -5.779 -0.000 3.940) 6.994 2.542 ( 1.474 0.000 -1.288) 1.957 2.542 ( 1.474 0.000 1.288) 1.957 4.458 ( 1.779 0.000 -14.475) 14.584 4.458 ( 1.779 0.000 14.475) 14.584 9.760 ( -1.294 -0.000 -0.299) 1.328 9.760 ( -1.294 -0.000 0.299) 1.328 10.132 ( 0.129 0.000 -1.399) 1.405 10.132 ( 0.129 0.000 1.399) 1.405 ======================= Grid point 482 (148/155) ======================= q-point: ( 0.40 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -0.392 0.489 -1.684) 1.797 0.956 ( -0.392 0.489 1.684) 1.797 1.254 ( -9.789 0.376 -0.819) 9.830 1.254 ( -9.789 0.376 0.819) 9.830 1.522 ( -0.605 6.591 -4.964) 8.274 1.522 ( -0.605 6.591 4.964) 8.274 1.754 ( 0.351 -7.663 -7.783) 10.928 1.754 ( 0.351 -7.663 7.783) 10.928 2.245 ( -8.101 0.438 -4.590) 9.321 2.245 ( -8.101 0.438 4.590) 9.321 2.559 ( 0.917 0.376 -1.635) 1.912 2.559 ( 0.917 0.376 1.635) 1.912 4.495 ( 2.871 0.010 -13.932) 14.225 4.495 ( 2.871 0.010 13.932) 14.225 9.741 ( -0.937 0.250 -0.181) 0.986 9.741 ( -0.937 0.250 0.181) 0.986 10.134 ( 0.153 -0.042 -1.324) 1.334 10.134 ( 0.153 -0.042 1.324) 1.334 ======================= Grid point 484 (149/155) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -6.637 0.347 -1.733) 6.868 0.912 ( -6.637 0.347 1.733) 6.868 1.081 ( -9.429 1.262 -1.543) 9.638 1.081 ( -9.429 1.262 1.543) 9.638 1.436 ( -0.271 6.012 -3.827) 7.132 1.436 ( -0.271 6.012 3.827) 7.132 1.859 ( 0.620 -7.842 -8.290) 11.428 1.859 ( 0.620 -7.842 8.290) 11.428 2.126 ( -6.352 0.524 -5.116) 8.173 2.126 ( -6.352 0.524 5.116) 8.173 2.561 ( 0.602 1.137 -1.844) 2.249 2.561 ( 0.602 1.137 1.844) 2.249 4.536 ( 2.448 0.060 -13.283) 13.507 4.536 ( 2.448 0.060 13.283) 13.507 9.726 ( -0.604 0.253 -0.251) 0.702 9.726 ( -0.604 0.253 0.251) 0.702 10.137 ( 0.146 -0.139 -1.292) 1.308 10.137 ( 0.146 -0.139 1.292) 1.308 ======================= Grid point 486 (150/155) ======================= q-point: (-0.40 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -14.016 0.009 -1.822) 14.134 0.727 ( -14.016 0.009 1.822) 14.134 0.992 ( -1.274 1.907 -2.868) 3.673 0.992 ( -1.274 1.907 2.868) 3.673 1.370 ( -0.084 4.217 -3.487) 5.472 1.370 ( -0.084 4.217 3.487) 5.472 1.959 ( 0.878 -6.271 -7.377) 9.722 1.959 ( 0.878 -6.271 7.377) 9.722 2.046 ( -3.498 0.352 -4.859) 5.998 2.046 ( -3.498 0.352 4.859) 5.998 2.550 ( 0.331 1.684 -2.264) 2.841 2.550 ( 0.331 1.684 2.264) 2.841 4.563 ( 1.249 0.193 -12.736) 12.798 4.563 ( 1.249 0.193 12.736) 12.798 9.718 ( -0.297 -0.067 -0.539) 0.619 9.718 ( -0.297 -0.067 0.539) 0.619 10.142 ( 0.119 -0.339 -1.456) 1.500 10.142 ( 0.119 -0.339 1.456) 1.500 ======================= Grid point 488 (151/155) ======================= q-point: (-0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -0.000 0.173 -2.457) 2.463 0.599 ( -0.000 0.173 2.457) 2.463 0.962 ( -0.000 1.723 -6.346) 6.576 0.962 ( -0.000 1.723 6.346) 6.576 1.334 ( -0.000 1.264 -3.695) 3.905 1.334 ( -0.000 1.264 3.695) 3.905 2.003 ( -0.000 1.210 -5.582) 5.711 2.003 ( -0.000 1.210 5.582) 5.711 2.040 ( 0.000 -4.458 -7.572) 8.787 2.040 ( 0.000 -4.458 7.572) 8.787 2.531 ( -0.000 1.704 -2.929) 3.389 2.531 ( -0.000 1.704 2.929) 3.389 4.569 ( -0.000 0.296 -12.434) 12.437 4.569 ( -0.000 0.296 12.434) 12.437 9.720 ( 0.000 -0.715 -0.930) 1.173 9.720 ( 0.000 -0.715 0.930) 1.173 10.149 ( 0.000 -0.558 -1.865) 1.947 10.149 ( 0.000 -0.558 1.865) 1.947 ======================= Grid point 502 (152/155) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -7.327 -0.000 -0.239) 7.331 0.919 ( -7.327 -0.000 0.239) 7.331 1.099 ( -8.336 -0.000 -1.045) 8.401 1.099 ( -8.336 -0.000 1.045) 8.401 1.569 ( -0.487 -0.000 -3.986) 4.015 1.569 ( -0.487 -0.000 3.986) 4.015 1.700 ( 0.718 0.000 -4.948) 5.000 1.700 ( 0.718 0.000 4.948) 5.000 2.133 ( -6.450 -0.000 -5.017) 8.171 2.133 ( -6.450 -0.000 5.017) 8.171 2.575 ( 0.791 0.000 -1.345) 1.560 2.575 ( 0.791 0.000 1.345) 1.560 4.537 ( 2.512 0.000 -13.329) 13.564 4.537 ( 2.512 0.000 13.329) 13.564 9.731 ( -0.625 -0.000 -0.055) 0.628 9.731 ( -0.625 -0.000 0.055) 0.628 10.136 ( 0.112 0.000 -1.415) 1.419 10.136 ( 0.112 0.000 1.415) 1.419 ======================= Grid point 504 (153/155) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -13.873 0.094 -0.656) 13.889 0.729 ( -13.873 0.094 0.656) 13.889 1.036 ( -0.920 1.257 -1.282) 2.018 1.036 ( -0.920 1.257 1.282) 2.018 1.512 ( -0.138 6.344 -4.980) 8.066 1.512 ( -0.138 6.344 4.980) 8.066 1.770 ( 0.472 -7.584 -7.947) 10.995 1.770 ( 0.472 -7.584 7.947) 10.995 2.058 ( -3.231 0.306 -5.344) 6.252 2.058 ( -3.231 0.306 5.344) 6.252 2.581 ( 0.426 0.660 -1.403) 1.608 2.581 ( 0.426 0.660 1.403) 1.608 4.567 ( 1.358 0.073 -12.868) 12.940 4.567 ( 1.358 0.073 12.868) 12.940 9.722 ( -0.310 0.219 -0.080) 0.388 9.722 ( -0.310 0.219 0.080) 0.388 10.138 ( 0.062 -0.073 -1.429) 1.432 10.138 ( 0.062 -0.073 1.429) 1.432 ======================= Grid point 506 (154/155) ======================= q-point: (-0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -0.000 0.154 -1.167) 1.178 0.603 ( -0.000 0.154 1.167) 1.178 1.009 ( -0.000 2.021 -1.603) 2.580 1.009 ( -0.000 2.021 1.603) 2.580 1.433 ( -0.000 5.972 -4.197) 7.299 1.433 ( -0.000 5.972 4.197) 7.299 1.874 ( 0.000 -8.200 -8.783) 12.016 1.874 ( 0.000 -8.200 8.783) 12.016 2.027 ( -0.000 0.681 -5.512) 5.554 2.027 ( -0.000 0.681 5.512) 5.554 2.572 ( -0.000 1.290 -1.743) 2.169 2.572 ( -0.000 1.290 1.743) 2.169 4.575 ( -0.000 0.176 -12.648) 12.649 4.575 ( -0.000 0.176 12.648) 12.649 9.717 ( -0.000 0.234 -0.155) 0.281 9.717 ( -0.000 0.234 0.155) 0.281 10.140 ( 0.000 -0.200 -1.414) 1.428 10.140 ( 0.000 -0.200 1.414) 1.428 ======================= Grid point 526 (155/155) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.000 -0.000 -0.429) 0.429 0.605 ( 0.000 -0.000 0.429) 0.429 1.040 ( 0.000 -0.000 -1.290) 1.290 1.040 ( 0.000 -0.000 1.290) 1.290 1.562 ( 0.000 -0.000 -3.173) 3.173 1.562 ( 0.000 -0.000 3.173) 3.173 1.714 ( 0.000 -0.000 -5.138) 5.138 1.714 ( 0.000 -0.000 5.138) 5.138 2.035 ( 0.000 -0.000 -5.469) 5.469 2.035 ( 0.000 -0.000 5.469) 5.469 2.588 ( 0.000 -0.000 -1.241) 1.241 2.588 ( 0.000 -0.000 1.241) 1.241 4.578 ( 0.000 -0.000 -12.725) 12.725 4.578 ( 0.000 -0.000 12.725) 12.725 9.722 ( 0.000 -0.000 -0.219) 0.219 9.722 ( 0.000 -0.000 0.219) 0.219 10.138 ( 0.000 -0.000 -1.485) 1.485 10.138 ( 0.000 -0.000 1.485) 1.485 =================== 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 3/14400 10.0 82.770 33.150 30.374 0.000 0.000 0.000 3/14400 20.0 28.357 9.134 10.196 0.000 0.000 0.000 3/14400 30.0 15.849 4.960 6.453 0.000 0.000 0.000 3/14400 40.0 10.896 3.441 4.928 0.000 0.000 0.000 3/14400 50.0 8.285 2.658 4.046 0.000 0.000 0.000 3/14400 60.0 6.683 2.175 3.451 0.000 0.000 0.000 3/14400 70.0 5.605 1.845 3.014 0.000 0.000 0.000 3/14400 80.0 4.830 1.604 2.677 0.000 0.000 0.000 3/14400 90.0 4.247 1.420 2.409 0.000 0.000 0.000 3/14400 100.0 3.792 1.274 2.190 0.000 0.000 0.000 3/14400 110.0 3.427 1.157 2.007 0.000 0.000 0.000 3/14400 120.0 3.128 1.060 1.853 0.000 0.000 0.000 3/14400 130.0 2.877 0.978 1.721 0.000 0.000 0.000 3/14400 140.0 2.665 0.908 1.606 0.000 0.000 0.000 3/14400 150.0 2.482 0.847 1.506 0.000 0.000 0.000 3/14400 160.0 2.323 0.795 1.417 0.000 0.000 0.000 3/14400 170.0 2.183 0.748 1.339 0.000 0.000 0.000 3/14400 180.0 2.060 0.707 1.269 0.000 0.000 0.000 3/14400 190.0 1.950 0.670 1.206 0.000 0.000 0.000 3/14400 200.0 1.851 0.637 1.148 0.000 0.000 0.000 3/14400 210.0 1.762 0.607 1.097 0.000 0.000 0.000 3/14400 220.0 1.681 0.580 1.049 0.000 0.000 0.000 3/14400 230.0 1.608 0.555 1.006 0.000 0.000 0.000 3/14400 240.0 1.540 0.532 0.966 0.000 0.000 0.000 3/14400 250.0 1.479 0.512 0.929 0.000 0.000 0.000 3/14400 260.0 1.422 0.492 0.895 0.000 0.000 0.000 3/14400 270.0 1.369 0.474 0.863 0.000 0.000 0.000 3/14400 280.0 1.320 0.458 0.834 0.000 0.000 0.000 3/14400 290.0 1.274 0.442 0.806 0.000 0.000 0.000 3/14400 300.0 1.232 0.428 0.780 0.000 0.000 0.000 3/14400 310.0 1.192 0.414 0.756 0.000 0.000 0.000 3/14400 320.0 1.155 0.402 0.734 0.000 0.000 0.000 3/14400 330.0 1.120 0.390 0.712 0.000 0.000 0.000 3/14400 340.0 1.087 0.378 0.692 0.000 0.000 0.000 3/14400 350.0 1.056 0.368 0.673 0.000 0.000 0.000 3/14400 360.0 1.027 0.358 0.655 0.000 0.000 0.000 3/14400 370.0 0.999 0.348 0.638 0.000 0.000 0.000 3/14400 380.0 0.973 0.339 0.622 0.000 0.000 0.000 3/14400 390.0 0.948 0.331 0.607 0.000 0.000 0.000 3/14400 400.0 0.924 0.323 0.592 0.000 0.000 0.000 3/14400 410.0 0.902 0.315 0.578 0.000 0.000 0.000 3/14400 420.0 0.881 0.308 0.565 0.000 0.000 0.000 3/14400 430.0 0.860 0.301 0.552 0.000 0.000 0.000 3/14400 440.0 0.841 0.294 0.540 0.000 0.000 0.000 3/14400 450.0 0.822 0.288 0.528 0.000 0.000 0.000 3/14400 460.0 0.804 0.282 0.517 0.000 0.000 0.000 3/14400 470.0 0.787 0.276 0.507 0.000 0.000 0.000 3/14400 480.0 0.771 0.270 0.497 0.000 0.000 0.000 3/14400 490.0 0.755 0.265 0.487 0.000 0.000 0.000 3/14400 500.0 0.740 0.260 0.477 0.000 0.000 0.000 3/14400 510.0 0.726 0.255 0.468 0.000 0.000 0.000 3/14400 520.0 0.712 0.250 0.460 0.000 0.000 0.000 3/14400 530.0 0.699 0.245 0.451 0.000 0.000 0.000 3/14400 540.0 0.686 0.241 0.443 0.000 0.000 0.000 3/14400 550.0 0.673 0.236 0.435 0.000 0.000 0.000 3/14400 560.0 0.661 0.232 0.428 0.000 0.000 0.000 3/14400 570.0 0.650 0.228 0.421 0.000 0.000 0.000 3/14400 580.0 0.639 0.225 0.414 0.000 0.000 0.000 3/14400 590.0 0.628 0.221 0.407 0.000 0.000 0.000 3/14400 600.0 0.618 0.217 0.400 0.000 0.000 0.000 3/14400 610.0 0.608 0.214 0.394 0.000 0.000 0.000 3/14400 620.0 0.598 0.210 0.388 0.000 0.000 0.000 3/14400 630.0 0.588 0.207 0.382 0.000 0.000 0.000 3/14400 640.0 0.579 0.204 0.376 0.000 0.000 0.000 3/14400 650.0 0.570 0.201 0.370 0.000 0.000 0.000 3/14400 660.0 0.562 0.198 0.365 0.000 0.000 0.000 3/14400 670.0 0.553 0.195 0.360 0.000 0.000 0.000 3/14400 680.0 0.545 0.192 0.355 0.000 0.000 0.000 3/14400 690.0 0.538 0.190 0.350 0.000 0.000 0.000 3/14400 700.0 0.530 0.187 0.345 0.000 0.000 0.000 3/14400 710.0 0.522 0.184 0.340 0.000 0.000 0.000 3/14400 720.0 0.515 0.182 0.335 0.000 0.000 0.000 3/14400 730.0 0.508 0.179 0.331 0.000 0.000 0.000 3/14400 740.0 0.501 0.177 0.327 0.000 0.000 0.000 3/14400 750.0 0.495 0.175 0.322 0.000 0.000 0.000 3/14400 760.0 0.488 0.172 0.318 0.000 0.000 0.000 3/14400 770.0 0.482 0.170 0.314 0.000 0.000 0.000 3/14400 780.0 0.476 0.168 0.310 0.000 0.000 0.000 3/14400 790.0 0.470 0.166 0.307 0.000 0.000 0.000 3/14400 800.0 0.464 0.164 0.303 0.000 0.000 0.000 3/14400 810.0 0.458 0.162 0.299 0.000 0.000 0.000 3/14400 820.0 0.453 0.160 0.296 0.000 0.000 0.000 3/14400 830.0 0.447 0.158 0.292 0.000 0.000 0.000 3/14400 840.0 0.442 0.156 0.289 0.000 0.000 0.000 3/14400 850.0 0.437 0.155 0.286 0.000 0.000 0.000 3/14400 860.0 0.432 0.153 0.282 0.000 0.000 0.000 3/14400 870.0 0.427 0.151 0.279 0.000 0.000 0.000 3/14400 880.0 0.422 0.150 0.276 0.000 0.000 0.000 3/14400 890.0 0.418 0.148 0.273 0.000 0.000 0.000 3/14400 900.0 0.413 0.146 0.270 0.000 0.000 0.000 3/14400 910.0 0.408 0.145 0.267 0.000 0.000 0.000 3/14400 920.0 0.404 0.143 0.264 0.000 0.000 0.000 3/14400 930.0 0.400 0.142 0.262 0.000 0.000 0.000 3/14400 940.0 0.395 0.140 0.259 0.000 0.000 0.000 3/14400 950.0 0.391 0.139 0.256 0.000 0.000 0.000 3/14400 960.0 0.387 0.137 0.254 0.000 0.000 0.000 3/14400 970.0 0.383 0.136 0.251 0.000 0.000 0.000 3/14400 980.0 0.379 0.135 0.249 0.000 0.000 0.000 3/14400 990.0 0.376 0.133 0.246 0.000 0.000 0.000 3/14400 1000.0 0.372 0.132 0.244 0.000 0.000 0.000 3/14400 Thermal conductivity related properties were written into "kappa-m10108.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:10:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|