----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:36:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.560418929498994 -2.367678090000000 0.000000000000000 b 4.560418929498994 2.367678090000000 0.000000000000000 c -4.164931083696174 0.000000000000000 7.971343320624176 Atomic positions (fractional): *1 S 0.80214581364064 0.51642152276747 0.02069786922390 32.065 2 S 0.48357847723253 0.19785418635937 0.47930213077610 32.065 3 S 0.51642152276747 0.80214581364063 0.52069786922391 32.065 4 S 0.19785418635936 0.48357847723253 0.97930213077609 32.065 *5 Ba 0.13966826742780 0.86033173257220 0.75000000000000 137.327 6 Ba 0.86033173257220 0.13966826742780 0.25000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.120837858997987 0.000000000000000 0.000000000000000 b 0.000000000000000 4.735356180000000 0.000000000000000 c -4.164931083696174 0.000000000000000 7.971343320624176 Atomic positions (fractional): *1 S 0.65928366820405 0.85713785456342 0.02069786922390 32.065 > 1 2 S 0.84071633179595 0.35713785456342 0.47930213077610 32.065 > 2 3 S 0.15928366820405 0.64286214543658 0.52069786922391 32.065 > 3 4 S 0.34071633179595 0.14286214543658 0.97930213077609 32.065 > 4 5 S 0.15928366820405 0.35713785456342 0.02069786922390 32.065 > 1 6 S 0.34071633179595 0.85713785456342 0.47930213077610 32.065 > 2 7 S 0.65928366820405 0.14286214543658 0.52069786922391 32.065 > 3 8 S 0.84071633179595 0.64286214543658 0.97930213077609 32.065 > 4 *9 Ba 0.00000000000000 0.86033173257220 0.75000000000000 137.327 > 5 10 Ba 0.00000000000000 0.13966826742780 0.25000000000000 137.327 > 6 11 Ba 0.50000000000000 0.36033173257220 0.75000000000000 137.327 > 5 12 Ba 0.50000000000000 0.63966826742780 0.25000000000000 137.327 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.241675717995975 0.000000000000000 0.000000000000000 b 0.000000000000000 14.206068540000000 0.000000000000000 c -8.329862167392347 0.000000000000000 15.942686641248352 Atomic positions (fractional): *1 S 0.32964183410203 0.28571261818781 0.01034893461195 32.065 > 1 2 S 0.82964183410203 0.28571261818781 0.01034893461195 32.065 > 1 3 S 0.32964183410203 0.61904595152114 0.01034893461195 32.065 > 1 4 S 0.82964183410203 0.61904595152114 0.01034893461195 32.065 > 1 5 S 0.32964183410203 0.95237928485447 0.01034893461195 32.065 > 1 6 S 0.82964183410203 0.95237928485447 0.01034893461195 32.065 > 1 7 S 0.32964183410203 0.28571261818781 0.51034893461195 32.065 > 1 8 S 0.82964183410203 0.28571261818781 0.51034893461195 32.065 > 1 9 S 0.32964183410203 0.61904595152114 0.51034893461195 32.065 > 1 10 S 0.82964183410203 0.61904595152114 0.51034893461195 32.065 > 1 11 S 0.32964183410203 0.95237928485447 0.51034893461195 32.065 > 1 12 S 0.82964183410203 0.95237928485447 0.51034893461195 32.065 > 1 13 S 0.42035816589797 0.11904595152114 0.23965106538805 32.065 > 2 14 S 0.92035816589797 0.11904595152114 0.23965106538805 32.065 > 2 15 S 0.42035816589797 0.45237928485447 0.23965106538805 32.065 > 2 16 S 0.92035816589797 0.45237928485447 0.23965106538805 32.065 > 2 17 S 0.42035816589797 0.78571261818781 0.23965106538805 32.065 > 2 18 S 0.92035816589797 0.78571261818781 0.23965106538805 32.065 > 2 19 S 0.42035816589797 0.11904595152114 0.73965106538805 32.065 > 2 20 S 0.92035816589797 0.11904595152114 0.73965106538805 32.065 > 2 21 S 0.42035816589797 0.45237928485447 0.73965106538805 32.065 > 2 22 S 0.92035816589797 0.45237928485447 0.73965106538805 32.065 > 2 23 S 0.42035816589797 0.78571261818781 0.73965106538805 32.065 > 2 24 S 0.92035816589797 0.78571261818781 0.73965106538805 32.065 > 2 25 S 0.07964183410203 0.21428738181219 0.26034893461195 32.065 > 3 26 S 0.57964183410203 0.21428738181219 0.26034893461195 32.065 > 3 27 S 0.07964183410203 0.54762071514553 0.26034893461195 32.065 > 3 28 S 0.57964183410203 0.54762071514553 0.26034893461195 32.065 > 3 29 S 0.07964183410203 0.88095404847886 0.26034893461195 32.065 > 3 30 S 0.57964183410203 0.88095404847886 0.26034893461195 32.065 > 3 31 S 0.07964183410203 0.21428738181219 0.76034893461195 32.065 > 3 32 S 0.57964183410203 0.21428738181219 0.76034893461195 32.065 > 3 33 S 0.07964183410203 0.54762071514553 0.76034893461195 32.065 > 3 34 S 0.57964183410203 0.54762071514553 0.76034893461195 32.065 > 3 35 S 0.07964183410203 0.88095404847886 0.76034893461195 32.065 > 3 36 S 0.57964183410203 0.88095404847886 0.76034893461195 32.065 > 3 37 S 0.17035816589797 0.04762071514553 0.48965106538805 32.065 > 4 38 S 0.67035816589797 0.04762071514553 0.48965106538805 32.065 > 4 39 S 0.17035816589797 0.38095404847886 0.48965106538805 32.065 > 4 40 S 0.67035816589797 0.38095404847886 0.48965106538805 32.065 > 4 41 S 0.17035816589797 0.71428738181219 0.48965106538805 32.065 > 4 42 S 0.67035816589797 0.71428738181219 0.48965106538805 32.065 > 4 43 S 0.17035816589797 0.04762071514553 0.98965106538805 32.065 > 4 44 S 0.67035816589797 0.04762071514553 0.98965106538805 32.065 > 4 45 S 0.17035816589797 0.38095404847886 0.98965106538805 32.065 > 4 46 S 0.67035816589797 0.38095404847886 0.98965106538805 32.065 > 4 47 S 0.17035816589797 0.71428738181219 0.98965106538805 32.065 > 4 48 S 0.67035816589797 0.71428738181219 0.98965106538805 32.065 > 4 49 S 0.07964183410203 0.11904595152114 0.01034893461195 32.065 > 1 50 S 0.57964183410203 0.11904595152114 0.01034893461195 32.065 > 1 51 S 0.07964183410203 0.45237928485447 0.01034893461195 32.065 > 1 52 S 0.57964183410203 0.45237928485447 0.01034893461195 32.065 > 1 53 S 0.07964183410203 0.78571261818781 0.01034893461195 32.065 > 1 54 S 0.57964183410203 0.78571261818781 0.01034893461195 32.065 > 1 55 S 0.07964183410203 0.11904595152114 0.51034893461195 32.065 > 1 56 S 0.57964183410203 0.11904595152114 0.51034893461195 32.065 > 1 57 S 0.07964183410203 0.45237928485447 0.51034893461195 32.065 > 1 58 S 0.57964183410203 0.45237928485447 0.51034893461195 32.065 > 1 59 S 0.07964183410203 0.78571261818781 0.51034893461195 32.065 > 1 60 S 0.57964183410203 0.78571261818781 0.51034893461195 32.065 > 1 61 S 0.17035816589797 0.28571261818781 0.23965106538805 32.065 > 2 62 S 0.67035816589797 0.28571261818781 0.23965106538805 32.065 > 2 63 S 0.17035816589797 0.61904595152114 0.23965106538805 32.065 > 2 64 S 0.67035816589797 0.61904595152114 0.23965106538805 32.065 > 2 65 S 0.17035816589797 0.95237928485447 0.23965106538805 32.065 > 2 66 S 0.67035816589797 0.95237928485447 0.23965106538805 32.065 > 2 67 S 0.17035816589797 0.28571261818781 0.73965106538805 32.065 > 2 68 S 0.67035816589797 0.28571261818781 0.73965106538805 32.065 > 2 69 S 0.17035816589797 0.61904595152114 0.73965106538805 32.065 > 2 70 S 0.67035816589797 0.61904595152114 0.73965106538805 32.065 > 2 71 S 0.17035816589797 0.95237928485447 0.73965106538805 32.065 > 2 72 S 0.67035816589797 0.95237928485447 0.73965106538805 32.065 > 2 73 S 0.32964183410203 0.04762071514553 0.26034893461195 32.065 > 3 74 S 0.82964183410203 0.04762071514553 0.26034893461195 32.065 > 3 75 S 0.32964183410203 0.38095404847886 0.26034893461195 32.065 > 3 76 S 0.82964183410203 0.38095404847886 0.26034893461195 32.065 > 3 77 S 0.32964183410203 0.71428738181219 0.26034893461195 32.065 > 3 78 S 0.82964183410203 0.71428738181219 0.26034893461195 32.065 > 3 79 S 0.32964183410203 0.04762071514553 0.76034893461195 32.065 > 3 80 S 0.82964183410203 0.04762071514553 0.76034893461195 32.065 > 3 81 S 0.32964183410203 0.38095404847886 0.76034893461195 32.065 > 3 82 S 0.82964183410203 0.38095404847886 0.76034893461195 32.065 > 3 83 S 0.32964183410203 0.71428738181219 0.76034893461195 32.065 > 3 84 S 0.82964183410203 0.71428738181219 0.76034893461195 32.065 > 3 85 S 0.42035816589797 0.21428738181219 0.48965106538805 32.065 > 4 86 S 0.92035816589797 0.21428738181219 0.48965106538805 32.065 > 4 87 S 0.42035816589797 0.54762071514553 0.48965106538805 32.065 > 4 88 S 0.92035816589797 0.54762071514553 0.48965106538805 32.065 > 4 89 S 0.42035816589797 0.88095404847886 0.48965106538805 32.065 > 4 90 S 0.92035816589797 0.88095404847886 0.48965106538805 32.065 > 4 91 S 0.42035816589797 0.21428738181219 0.98965106538805 32.065 > 4 92 S 0.92035816589797 0.21428738181219 0.98965106538805 32.065 > 4 93 S 0.42035816589797 0.54762071514553 0.98965106538805 32.065 > 4 94 S 0.92035816589797 0.54762071514553 0.98965106538805 32.065 > 4 95 S 0.42035816589797 0.88095404847886 0.98965106538805 32.065 > 4 96 S 0.92035816589797 0.88095404847886 0.98965106538805 32.065 > 4 *97 Ba 0.00000000000000 0.28677724419073 0.37500000000000 137.327 > 5 98 Ba 0.50000000000000 0.28677724419073 0.37500000000000 137.327 > 5 99 Ba 0.00000000000000 0.62011057752407 0.37500000000000 137.327 > 5 100 Ba 0.50000000000000 0.62011057752407 0.37500000000000 137.327 > 5 101 Ba 0.00000000000000 0.95344391085740 0.37500000000000 137.327 > 5 102 Ba 0.50000000000000 0.95344391085740 0.37500000000000 137.327 > 5 103 Ba 0.00000000000000 0.28677724419073 0.87500000000000 137.327 > 5 104 Ba 0.50000000000000 0.28677724419073 0.87500000000000 137.327 > 5 105 Ba 0.00000000000000 0.62011057752407 0.87500000000000 137.327 > 5 106 Ba 0.50000000000000 0.62011057752407 0.87500000000000 137.327 > 5 107 Ba 0.00000000000000 0.95344391085740 0.87500000000000 137.327 > 5 108 Ba 0.50000000000000 0.95344391085740 0.87500000000000 137.327 > 5 109 Ba 0.00000000000000 0.04655608914260 0.12500000000000 137.327 > 6 110 Ba 0.50000000000000 0.04655608914260 0.12500000000000 137.327 > 6 111 Ba 0.00000000000000 0.37988942247593 0.12500000000000 137.327 > 6 112 Ba 0.50000000000000 0.37988942247593 0.12500000000000 137.327 > 6 113 Ba 0.00000000000000 0.71322275580927 0.12500000000000 137.327 > 6 114 Ba 0.50000000000000 0.71322275580927 0.12500000000000 137.327 > 6 115 Ba 0.00000000000000 0.04655608914260 0.62500000000000 137.327 > 6 116 Ba 0.50000000000000 0.04655608914260 0.62500000000000 137.327 > 6 117 Ba 0.00000000000000 0.37988942247593 0.62500000000000 137.327 > 6 118 Ba 0.50000000000000 0.37988942247593 0.62500000000000 137.327 > 6 119 Ba 0.00000000000000 0.71322275580927 0.62500000000000 137.327 > 6 120 Ba 0.50000000000000 0.71322275580927 0.62500000000000 137.327 > 6 121 Ba 0.25000000000000 0.12011057752407 0.37500000000000 137.327 > 5 122 Ba 0.75000000000000 0.12011057752407 0.37500000000000 137.327 > 5 123 Ba 0.25000000000000 0.45344391085740 0.37500000000000 137.327 > 5 124 Ba 0.75000000000000 0.45344391085740 0.37500000000000 137.327 > 5 125 Ba 0.25000000000000 0.78677724419073 0.37500000000000 137.327 > 5 126 Ba 0.75000000000000 0.78677724419073 0.37500000000000 137.327 > 5 127 Ba 0.25000000000000 0.12011057752407 0.87500000000000 137.327 > 5 128 Ba 0.75000000000000 0.12011057752407 0.87500000000000 137.327 > 5 129 Ba 0.25000000000000 0.45344391085740 0.87500000000000 137.327 > 5 130 Ba 0.75000000000000 0.45344391085740 0.87500000000000 137.327 > 5 131 Ba 0.25000000000000 0.78677724419073 0.87500000000000 137.327 > 5 132 Ba 0.75000000000000 0.78677724419073 0.87500000000000 137.327 > 5 133 Ba 0.25000000000000 0.21322275580927 0.12500000000000 137.327 > 6 134 Ba 0.75000000000000 0.21322275580927 0.12500000000000 137.327 > 6 135 Ba 0.25000000000000 0.54655608914260 0.12500000000000 137.327 > 6 136 Ba 0.75000000000000 0.54655608914260 0.12500000000000 137.327 > 6 137 Ba 0.25000000000000 0.87988942247593 0.12500000000000 137.327 > 6 138 Ba 0.75000000000000 0.87988942247593 0.12500000000000 137.327 > 6 139 Ba 0.25000000000000 0.21322275580927 0.62500000000000 137.327 > 6 140 Ba 0.75000000000000 0.21322275580927 0.62500000000000 137.327 > 6 141 Ba 0.25000000000000 0.54655608914260 0.62500000000000 137.327 > 6 142 Ba 0.75000000000000 0.54655608914260 0.62500000000000 137.327 > 6 143 Ba 0.25000000000000 0.87988942247593 0.62500000000000 137.327 > 6 144 Ba 0.75000000000000 0.87988942247593 0.62500000000000 137.327 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7308592 0.0000000 0.0652320 0.0000000 5.0841837 0.0000000 0.0652323 0.0000000 4.6215484 -------------------------- Born effective charges -------------------------- 1 S -1.2448592 -0.2675678 -0.0501354 -0.1582568 -1.2994801 -0.0541233 -0.0961059 -0.0607636 -1.4007954 2 S -1.2448592 0.2675678 -0.0501354 0.1582568 -1.2994801 0.0541233 -0.0961059 0.0607636 -1.4007954 3 S -1.2448592 0.2675678 -0.0501354 0.1582568 -1.2994801 0.0541233 -0.0961059 0.0607636 -1.4007954 4 S -1.2448592 -0.2675678 -0.0501354 -0.1582568 -1.2994801 -0.0541233 -0.0961059 -0.0607636 -1.4007954 5 Ba 2.4897184 0.0000000 0.1002708 0.0000000 2.5989602 0.0000000 0.1922117 0.0000000 2.8015909 6 Ba 2.4897184 0.0000000 0.1002708 0.0000000 2.5989602 0.0000000 0.1922117 0.0000000 2.8015909 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5256/5256 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1056 Number of blocks in projector: 1056 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 222 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (1056, 1043), data: False |-- (138, 136), data: True |-- (138, 136), data: True |-- (138, 136), data: True |-- (210, 208), data: True |-- (210, 208), data: True |-- (222, 219), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 240 - Time: 1.846 Solver_block: 200 / 240 - Time: 1.599 Solver_block: 240 / 240 - Time: 0.702 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.267 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 5256/5256 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1056 Number of blocks in projector: 1056 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 222 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (1056, 1043), data: False |-- (138, 136), data: True |-- (138, 136), data: True |-- (138, 136), data: True |-- (210, 208), data: True |-- (210, 208), data: True |-- (222, 219), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:36:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:36:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.560418929498994 -2.367678090000000 0.000000000000000 b 4.560418929498994 2.367678090000000 0.000000000000000 c -4.164931083696174 0.000000000000000 7.971343320624176 Atomic positions (fractional): 1 S 0.80214581364064 0.51642152276747 0.02069786922390 32.065 2 S 0.48357847723253 0.19785418635937 0.47930213077610 32.065 3 S 0.51642152276747 0.80214581364063 0.52069786922391 32.065 4 S 0.19785418635936 0.48357847723253 0.97930213077609 32.065 5 Ba 0.13966826742780 0.86033173257220 0.75000000000000 137.327 6 Ba 0.86033173257220 0.13966826742780 0.25000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.241675717995975 0.000000000000000 0.000000000000000 b 0.000000000000000 14.206068540000000 0.000000000000000 c -8.329862167392347 0.000000000000000 15.942686641248352 Atomic positions (fractional): 1 S 0.32964183410203 0.28571261818781 0.01034893461195 32.065 > 1 2 S 0.82964183410203 0.28571261818781 0.01034893461195 32.065 > 1 3 S 0.32964183410203 0.61904595152114 0.01034893461195 32.065 > 1 4 S 0.82964183410203 0.61904595152114 0.01034893461195 32.065 > 1 5 S 0.32964183410203 0.95237928485447 0.01034893461195 32.065 > 1 6 S 0.82964183410203 0.95237928485447 0.01034893461195 32.065 > 1 7 S 0.32964183410203 0.28571261818781 0.51034893461195 32.065 > 1 8 S 0.82964183410203 0.28571261818781 0.51034893461195 32.065 > 1 9 S 0.32964183410203 0.61904595152114 0.51034893461195 32.065 > 1 10 S 0.82964183410203 0.61904595152114 0.51034893461195 32.065 > 1 11 S 0.32964183410203 0.95237928485447 0.51034893461195 32.065 > 1 12 S 0.82964183410203 0.95237928485447 0.51034893461195 32.065 > 1 13 S 0.42035816589797 0.11904595152114 0.23965106538805 32.065 > 13 14 S 0.92035816589797 0.11904595152114 0.23965106538805 32.065 > 13 15 S 0.42035816589797 0.45237928485447 0.23965106538805 32.065 > 13 16 S 0.92035816589797 0.45237928485447 0.23965106538805 32.065 > 13 17 S 0.42035816589797 0.78571261818781 0.23965106538805 32.065 > 13 18 S 0.92035816589797 0.78571261818781 0.23965106538805 32.065 > 13 19 S 0.42035816589797 0.11904595152114 0.73965106538805 32.065 > 13 20 S 0.92035816589797 0.11904595152114 0.73965106538805 32.065 > 13 21 S 0.42035816589797 0.45237928485447 0.73965106538805 32.065 > 13 22 S 0.92035816589797 0.45237928485447 0.73965106538805 32.065 > 13 23 S 0.42035816589797 0.78571261818781 0.73965106538805 32.065 > 13 24 S 0.92035816589797 0.78571261818781 0.73965106538805 32.065 > 13 25 S 0.07964183410203 0.21428738181219 0.26034893461195 32.065 > 25 26 S 0.57964183410203 0.21428738181219 0.26034893461195 32.065 > 25 27 S 0.07964183410203 0.54762071514553 0.26034893461195 32.065 > 25 28 S 0.57964183410203 0.54762071514553 0.26034893461195 32.065 > 25 29 S 0.07964183410203 0.88095404847886 0.26034893461195 32.065 > 25 30 S 0.57964183410203 0.88095404847886 0.26034893461195 32.065 > 25 31 S 0.07964183410203 0.21428738181219 0.76034893461195 32.065 > 25 32 S 0.57964183410203 0.21428738181219 0.76034893461195 32.065 > 25 33 S 0.07964183410203 0.54762071514553 0.76034893461195 32.065 > 25 34 S 0.57964183410203 0.54762071514553 0.76034893461195 32.065 > 25 35 S 0.07964183410203 0.88095404847886 0.76034893461195 32.065 > 25 36 S 0.57964183410203 0.88095404847886 0.76034893461195 32.065 > 25 37 S 0.17035816589797 0.04762071514553 0.48965106538805 32.065 > 37 38 S 0.67035816589797 0.04762071514553 0.48965106538805 32.065 > 37 39 S 0.17035816589797 0.38095404847886 0.48965106538805 32.065 > 37 40 S 0.67035816589797 0.38095404847886 0.48965106538805 32.065 > 37 41 S 0.17035816589797 0.71428738181219 0.48965106538805 32.065 > 37 42 S 0.67035816589797 0.71428738181219 0.48965106538805 32.065 > 37 43 S 0.17035816589797 0.04762071514553 0.98965106538805 32.065 > 37 44 S 0.67035816589797 0.04762071514553 0.98965106538805 32.065 > 37 45 S 0.17035816589797 0.38095404847886 0.98965106538805 32.065 > 37 46 S 0.67035816589797 0.38095404847886 0.98965106538805 32.065 > 37 47 S 0.17035816589797 0.71428738181219 0.98965106538805 32.065 > 37 48 S 0.67035816589797 0.71428738181219 0.98965106538805 32.065 > 37 49 S 0.07964183410203 0.11904595152114 0.01034893461195 32.065 > 1 50 S 0.57964183410203 0.11904595152114 0.01034893461195 32.065 > 1 51 S 0.07964183410203 0.45237928485447 0.01034893461195 32.065 > 1 52 S 0.57964183410203 0.45237928485447 0.01034893461195 32.065 > 1 53 S 0.07964183410203 0.78571261818781 0.01034893461195 32.065 > 1 54 S 0.57964183410203 0.78571261818781 0.01034893461195 32.065 > 1 55 S 0.07964183410203 0.11904595152114 0.51034893461195 32.065 > 1 56 S 0.57964183410203 0.11904595152114 0.51034893461195 32.065 > 1 57 S 0.07964183410203 0.45237928485447 0.51034893461195 32.065 > 1 58 S 0.57964183410203 0.45237928485447 0.51034893461195 32.065 > 1 59 S 0.07964183410203 0.78571261818781 0.51034893461195 32.065 > 1 60 S 0.57964183410203 0.78571261818781 0.51034893461195 32.065 > 1 61 S 0.17035816589797 0.28571261818781 0.23965106538805 32.065 > 13 62 S 0.67035816589797 0.28571261818781 0.23965106538805 32.065 > 13 63 S 0.17035816589797 0.61904595152114 0.23965106538805 32.065 > 13 64 S 0.67035816589797 0.61904595152114 0.23965106538805 32.065 > 13 65 S 0.17035816589797 0.95237928485447 0.23965106538805 32.065 > 13 66 S 0.67035816589797 0.95237928485447 0.23965106538805 32.065 > 13 67 S 0.17035816589797 0.28571261818781 0.73965106538805 32.065 > 13 68 S 0.67035816589797 0.28571261818781 0.73965106538805 32.065 > 13 69 S 0.17035816589797 0.61904595152114 0.73965106538805 32.065 > 13 70 S 0.67035816589797 0.61904595152114 0.73965106538805 32.065 > 13 71 S 0.17035816589797 0.95237928485447 0.73965106538805 32.065 > 13 72 S 0.67035816589797 0.95237928485447 0.73965106538805 32.065 > 13 73 S 0.32964183410203 0.04762071514553 0.26034893461195 32.065 > 25 74 S 0.82964183410203 0.04762071514553 0.26034893461195 32.065 > 25 75 S 0.32964183410203 0.38095404847886 0.26034893461195 32.065 > 25 76 S 0.82964183410203 0.38095404847886 0.26034893461195 32.065 > 25 77 S 0.32964183410203 0.71428738181219 0.26034893461195 32.065 > 25 78 S 0.82964183410203 0.71428738181219 0.26034893461195 32.065 > 25 79 S 0.32964183410203 0.04762071514553 0.76034893461195 32.065 > 25 80 S 0.82964183410203 0.04762071514553 0.76034893461195 32.065 > 25 81 S 0.32964183410203 0.38095404847886 0.76034893461195 32.065 > 25 82 S 0.82964183410203 0.38095404847886 0.76034893461195 32.065 > 25 83 S 0.32964183410203 0.71428738181219 0.76034893461195 32.065 > 25 84 S 0.82964183410203 0.71428738181219 0.76034893461195 32.065 > 25 85 S 0.42035816589797 0.21428738181219 0.48965106538805 32.065 > 37 86 S 0.92035816589797 0.21428738181219 0.48965106538805 32.065 > 37 87 S 0.42035816589797 0.54762071514553 0.48965106538805 32.065 > 37 88 S 0.92035816589797 0.54762071514553 0.48965106538805 32.065 > 37 89 S 0.42035816589797 0.88095404847886 0.48965106538805 32.065 > 37 90 S 0.92035816589797 0.88095404847886 0.48965106538805 32.065 > 37 91 S 0.42035816589797 0.21428738181219 0.98965106538805 32.065 > 37 92 S 0.92035816589797 0.21428738181219 0.98965106538805 32.065 > 37 93 S 0.42035816589797 0.54762071514553 0.98965106538805 32.065 > 37 94 S 0.92035816589797 0.54762071514553 0.98965106538805 32.065 > 37 95 S 0.42035816589797 0.88095404847886 0.98965106538805 32.065 > 37 96 S 0.92035816589797 0.88095404847886 0.98965106538805 32.065 > 37 97 Ba 0.00000000000000 0.28677724419073 0.37500000000000 137.327 > 97 98 Ba 0.50000000000000 0.28677724419073 0.37500000000000 137.327 > 97 99 Ba 0.00000000000000 0.62011057752407 0.37500000000000 137.327 > 97 100 Ba 0.50000000000000 0.62011057752407 0.37500000000000 137.327 > 97 101 Ba 0.00000000000000 0.95344391085740 0.37500000000000 137.327 > 97 102 Ba 0.50000000000000 0.95344391085740 0.37500000000000 137.327 > 97 103 Ba 0.00000000000000 0.28677724419073 0.87500000000000 137.327 > 97 104 Ba 0.50000000000000 0.28677724419073 0.87500000000000 137.327 > 97 105 Ba 0.00000000000000 0.62011057752407 0.87500000000000 137.327 > 97 106 Ba 0.50000000000000 0.62011057752407 0.87500000000000 137.327 > 97 107 Ba 0.00000000000000 0.95344391085740 0.87500000000000 137.327 > 97 108 Ba 0.50000000000000 0.95344391085740 0.87500000000000 137.327 > 97 109 Ba 0.00000000000000 0.04655608914260 0.12500000000000 137.327 > 109 110 Ba 0.50000000000000 0.04655608914260 0.12500000000000 137.327 > 109 111 Ba 0.00000000000000 0.37988942247593 0.12500000000000 137.327 > 109 112 Ba 0.50000000000000 0.37988942247593 0.12500000000000 137.327 > 109 113 Ba 0.00000000000000 0.71322275580927 0.12500000000000 137.327 > 109 114 Ba 0.50000000000000 0.71322275580927 0.12500000000000 137.327 > 109 115 Ba 0.00000000000000 0.04655608914260 0.62500000000000 137.327 > 109 116 Ba 0.50000000000000 0.04655608914260 0.62500000000000 137.327 > 109 117 Ba 0.00000000000000 0.37988942247593 0.62500000000000 137.327 > 109 118 Ba 0.50000000000000 0.37988942247593 0.62500000000000 137.327 > 109 119 Ba 0.00000000000000 0.71322275580927 0.62500000000000 137.327 > 109 120 Ba 0.50000000000000 0.71322275580927 0.62500000000000 137.327 > 109 121 Ba 0.25000000000000 0.12011057752407 0.37500000000000 137.327 > 97 122 Ba 0.75000000000000 0.12011057752407 0.37500000000000 137.327 > 97 123 Ba 0.25000000000000 0.45344391085740 0.37500000000000 137.327 > 97 124 Ba 0.75000000000000 0.45344391085740 0.37500000000000 137.327 > 97 125 Ba 0.25000000000000 0.78677724419073 0.37500000000000 137.327 > 97 126 Ba 0.75000000000000 0.78677724419073 0.37500000000000 137.327 > 97 127 Ba 0.25000000000000 0.12011057752407 0.87500000000000 137.327 > 97 128 Ba 0.75000000000000 0.12011057752407 0.87500000000000 137.327 > 97 129 Ba 0.25000000000000 0.45344391085740 0.87500000000000 137.327 > 97 130 Ba 0.75000000000000 0.45344391085740 0.87500000000000 137.327 > 97 131 Ba 0.25000000000000 0.78677724419073 0.87500000000000 137.327 > 97 132 Ba 0.75000000000000 0.78677724419073 0.87500000000000 137.327 > 97 133 Ba 0.25000000000000 0.21322275580927 0.12500000000000 137.327 > 109 134 Ba 0.75000000000000 0.21322275580927 0.12500000000000 137.327 > 109 135 Ba 0.25000000000000 0.54655608914260 0.12500000000000 137.327 > 109 136 Ba 0.75000000000000 0.54655608914260 0.12500000000000 137.327 > 109 137 Ba 0.25000000000000 0.87988942247593 0.12500000000000 137.327 > 109 138 Ba 0.75000000000000 0.87988942247593 0.12500000000000 137.327 > 109 139 Ba 0.25000000000000 0.21322275580927 0.62500000000000 137.327 > 109 140 Ba 0.75000000000000 0.21322275580927 0.62500000000000 137.327 > 109 141 Ba 0.25000000000000 0.54655608914260 0.62500000000000 137.327 > 109 142 Ba 0.75000000000000 0.54655608914260 0.62500000000000 137.327 > 109 143 Ba 0.25000000000000 0.87988942247593 0.62500000000000 137.327 > 109 144 Ba 0.75000000000000 0.87988942247593 0.62500000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7308592 0.0000000 0.0652320 0.0000000 5.0841837 0.0000000 0.0652323 0.0000000 4.6215484 -------------------------- Born effective charges -------------------------- 1 S -1.2448592 -0.2675678 -0.0501354 -0.1582568 -1.2994801 -0.0541233 -0.0961059 -0.0607636 -1.4007954 2 S -1.2448592 0.2675678 -0.0501354 0.1582568 -1.2994801 0.0541233 -0.0961059 0.0607636 -1.4007954 3 S -1.2448592 0.2675678 -0.0501354 0.1582568 -1.2994801 0.0541233 -0.0961059 0.0607636 -1.4007954 4 S -1.2448592 -0.2675678 -0.0501354 -0.1582568 -1.2994801 -0.0541233 -0.0961059 -0.0607636 -1.4007954 5 Ba 2.4897184 0.0000000 0.1002708 0.0000000 2.5989602 0.0000000 0.1922117 0.0000000 2.8015909 6 Ba 2.4897184 0.0000000 0.1002708 0.0000000 2.5989602 0.0000000 0.1922117 0.0000000 2.8015909 ---------------------------------------------------------------------------- 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] [-0.0046 0.0000 0.0089] [ 0.0046 0.0000 -0.0089] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0046 0.0000 0.0089] [ 0.0046 0.0000 -0.0089] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (zxz) -0.00000006 (zxz) -0.00000006 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000021 (yx) -0.00000021 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:36:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:36:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 2] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.560418929498994 -2.367678090000000 0.000000000000000 b 4.560418929498994 2.367678090000000 0.000000000000000 c -4.164931083696174 0.000000000000000 7.971343320624176 Atomic positions (fractional): 1 S 0.80214581364064 0.51642152276747 0.02069786922390 32.065 2 S 0.48357847723253 0.19785418635937 0.47930213077610 32.065 3 S 0.51642152276747 0.80214581364063 0.52069786922391 32.065 4 S 0.19785418635936 0.48357847723253 0.97930213077609 32.065 5 Ba 0.13966826742780 0.86033173257220 0.75000000000000 137.327 6 Ba 0.86033173257220 0.13966826742780 0.25000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.241675717995975 0.000000000000000 0.000000000000000 b 0.000000000000000 14.206068540000000 0.000000000000000 c -8.329862167392347 0.000000000000000 15.942686641248352 Atomic positions (fractional): 1 S 0.32964183410203 0.28571261818781 0.01034893461195 32.065 > 1 2 S 0.82964183410203 0.28571261818781 0.01034893461195 32.065 > 1 3 S 0.32964183410203 0.61904595152114 0.01034893461195 32.065 > 1 4 S 0.82964183410203 0.61904595152114 0.01034893461195 32.065 > 1 5 S 0.32964183410203 0.95237928485447 0.01034893461195 32.065 > 1 6 S 0.82964183410203 0.95237928485447 0.01034893461195 32.065 > 1 7 S 0.32964183410203 0.28571261818781 0.51034893461195 32.065 > 1 8 S 0.82964183410203 0.28571261818781 0.51034893461195 32.065 > 1 9 S 0.32964183410203 0.61904595152114 0.51034893461195 32.065 > 1 10 S 0.82964183410203 0.61904595152114 0.51034893461195 32.065 > 1 11 S 0.32964183410203 0.95237928485447 0.51034893461195 32.065 > 1 12 S 0.82964183410203 0.95237928485447 0.51034893461195 32.065 > 1 13 S 0.42035816589797 0.11904595152114 0.23965106538805 32.065 > 13 14 S 0.92035816589797 0.11904595152114 0.23965106538805 32.065 > 13 15 S 0.42035816589797 0.45237928485447 0.23965106538805 32.065 > 13 16 S 0.92035816589797 0.45237928485447 0.23965106538805 32.065 > 13 17 S 0.42035816589797 0.78571261818781 0.23965106538805 32.065 > 13 18 S 0.92035816589797 0.78571261818781 0.23965106538805 32.065 > 13 19 S 0.42035816589797 0.11904595152114 0.73965106538805 32.065 > 13 20 S 0.92035816589797 0.11904595152114 0.73965106538805 32.065 > 13 21 S 0.42035816589797 0.45237928485447 0.73965106538805 32.065 > 13 22 S 0.92035816589797 0.45237928485447 0.73965106538805 32.065 > 13 23 S 0.42035816589797 0.78571261818781 0.73965106538805 32.065 > 13 24 S 0.92035816589797 0.78571261818781 0.73965106538805 32.065 > 13 25 S 0.07964183410203 0.21428738181219 0.26034893461195 32.065 > 25 26 S 0.57964183410203 0.21428738181219 0.26034893461195 32.065 > 25 27 S 0.07964183410203 0.54762071514553 0.26034893461195 32.065 > 25 28 S 0.57964183410203 0.54762071514553 0.26034893461195 32.065 > 25 29 S 0.07964183410203 0.88095404847886 0.26034893461195 32.065 > 25 30 S 0.57964183410203 0.88095404847886 0.26034893461195 32.065 > 25 31 S 0.07964183410203 0.21428738181219 0.76034893461195 32.065 > 25 32 S 0.57964183410203 0.21428738181219 0.76034893461195 32.065 > 25 33 S 0.07964183410203 0.54762071514553 0.76034893461195 32.065 > 25 34 S 0.57964183410203 0.54762071514553 0.76034893461195 32.065 > 25 35 S 0.07964183410203 0.88095404847886 0.76034893461195 32.065 > 25 36 S 0.57964183410203 0.88095404847886 0.76034893461195 32.065 > 25 37 S 0.17035816589797 0.04762071514553 0.48965106538805 32.065 > 37 38 S 0.67035816589797 0.04762071514553 0.48965106538805 32.065 > 37 39 S 0.17035816589797 0.38095404847886 0.48965106538805 32.065 > 37 40 S 0.67035816589797 0.38095404847886 0.48965106538805 32.065 > 37 41 S 0.17035816589797 0.71428738181219 0.48965106538805 32.065 > 37 42 S 0.67035816589797 0.71428738181219 0.48965106538805 32.065 > 37 43 S 0.17035816589797 0.04762071514553 0.98965106538805 32.065 > 37 44 S 0.67035816589797 0.04762071514553 0.98965106538805 32.065 > 37 45 S 0.17035816589797 0.38095404847886 0.98965106538805 32.065 > 37 46 S 0.67035816589797 0.38095404847886 0.98965106538805 32.065 > 37 47 S 0.17035816589797 0.71428738181219 0.98965106538805 32.065 > 37 48 S 0.67035816589797 0.71428738181219 0.98965106538805 32.065 > 37 49 S 0.07964183410203 0.11904595152114 0.01034893461195 32.065 > 1 50 S 0.57964183410203 0.11904595152114 0.01034893461195 32.065 > 1 51 S 0.07964183410203 0.45237928485447 0.01034893461195 32.065 > 1 52 S 0.57964183410203 0.45237928485447 0.01034893461195 32.065 > 1 53 S 0.07964183410203 0.78571261818781 0.01034893461195 32.065 > 1 54 S 0.57964183410203 0.78571261818781 0.01034893461195 32.065 > 1 55 S 0.07964183410203 0.11904595152114 0.51034893461195 32.065 > 1 56 S 0.57964183410203 0.11904595152114 0.51034893461195 32.065 > 1 57 S 0.07964183410203 0.45237928485447 0.51034893461195 32.065 > 1 58 S 0.57964183410203 0.45237928485447 0.51034893461195 32.065 > 1 59 S 0.07964183410203 0.78571261818781 0.51034893461195 32.065 > 1 60 S 0.57964183410203 0.78571261818781 0.51034893461195 32.065 > 1 61 S 0.17035816589797 0.28571261818781 0.23965106538805 32.065 > 13 62 S 0.67035816589797 0.28571261818781 0.23965106538805 32.065 > 13 63 S 0.17035816589797 0.61904595152114 0.23965106538805 32.065 > 13 64 S 0.67035816589797 0.61904595152114 0.23965106538805 32.065 > 13 65 S 0.17035816589797 0.95237928485447 0.23965106538805 32.065 > 13 66 S 0.67035816589797 0.95237928485447 0.23965106538805 32.065 > 13 67 S 0.17035816589797 0.28571261818781 0.73965106538805 32.065 > 13 68 S 0.67035816589797 0.28571261818781 0.73965106538805 32.065 > 13 69 S 0.17035816589797 0.61904595152114 0.73965106538805 32.065 > 13 70 S 0.67035816589797 0.61904595152114 0.73965106538805 32.065 > 13 71 S 0.17035816589797 0.95237928485447 0.73965106538805 32.065 > 13 72 S 0.67035816589797 0.95237928485447 0.73965106538805 32.065 > 13 73 S 0.32964183410203 0.04762071514553 0.26034893461195 32.065 > 25 74 S 0.82964183410203 0.04762071514553 0.26034893461195 32.065 > 25 75 S 0.32964183410203 0.38095404847886 0.26034893461195 32.065 > 25 76 S 0.82964183410203 0.38095404847886 0.26034893461195 32.065 > 25 77 S 0.32964183410203 0.71428738181219 0.26034893461195 32.065 > 25 78 S 0.82964183410203 0.71428738181219 0.26034893461195 32.065 > 25 79 S 0.32964183410203 0.04762071514553 0.76034893461195 32.065 > 25 80 S 0.82964183410203 0.04762071514553 0.76034893461195 32.065 > 25 81 S 0.32964183410203 0.38095404847886 0.76034893461195 32.065 > 25 82 S 0.82964183410203 0.38095404847886 0.76034893461195 32.065 > 25 83 S 0.32964183410203 0.71428738181219 0.76034893461195 32.065 > 25 84 S 0.82964183410203 0.71428738181219 0.76034893461195 32.065 > 25 85 S 0.42035816589797 0.21428738181219 0.48965106538805 32.065 > 37 86 S 0.92035816589797 0.21428738181219 0.48965106538805 32.065 > 37 87 S 0.42035816589797 0.54762071514553 0.48965106538805 32.065 > 37 88 S 0.92035816589797 0.54762071514553 0.48965106538805 32.065 > 37 89 S 0.42035816589797 0.88095404847886 0.48965106538805 32.065 > 37 90 S 0.92035816589797 0.88095404847886 0.48965106538805 32.065 > 37 91 S 0.42035816589797 0.21428738181219 0.98965106538805 32.065 > 37 92 S 0.92035816589797 0.21428738181219 0.98965106538805 32.065 > 37 93 S 0.42035816589797 0.54762071514553 0.98965106538805 32.065 > 37 94 S 0.92035816589797 0.54762071514553 0.98965106538805 32.065 > 37 95 S 0.42035816589797 0.88095404847886 0.98965106538805 32.065 > 37 96 S 0.92035816589797 0.88095404847886 0.98965106538805 32.065 > 37 97 Ba 0.00000000000000 0.28677724419073 0.37500000000000 137.327 > 97 98 Ba 0.50000000000000 0.28677724419073 0.37500000000000 137.327 > 97 99 Ba 0.00000000000000 0.62011057752407 0.37500000000000 137.327 > 97 100 Ba 0.50000000000000 0.62011057752407 0.37500000000000 137.327 > 97 101 Ba 0.00000000000000 0.95344391085740 0.37500000000000 137.327 > 97 102 Ba 0.50000000000000 0.95344391085740 0.37500000000000 137.327 > 97 103 Ba 0.00000000000000 0.28677724419073 0.87500000000000 137.327 > 97 104 Ba 0.50000000000000 0.28677724419073 0.87500000000000 137.327 > 97 105 Ba 0.00000000000000 0.62011057752407 0.87500000000000 137.327 > 97 106 Ba 0.50000000000000 0.62011057752407 0.87500000000000 137.327 > 97 107 Ba 0.00000000000000 0.95344391085740 0.87500000000000 137.327 > 97 108 Ba 0.50000000000000 0.95344391085740 0.87500000000000 137.327 > 97 109 Ba 0.00000000000000 0.04655608914260 0.12500000000000 137.327 > 109 110 Ba 0.50000000000000 0.04655608914260 0.12500000000000 137.327 > 109 111 Ba 0.00000000000000 0.37988942247593 0.12500000000000 137.327 > 109 112 Ba 0.50000000000000 0.37988942247593 0.12500000000000 137.327 > 109 113 Ba 0.00000000000000 0.71322275580927 0.12500000000000 137.327 > 109 114 Ba 0.50000000000000 0.71322275580927 0.12500000000000 137.327 > 109 115 Ba 0.00000000000000 0.04655608914260 0.62500000000000 137.327 > 109 116 Ba 0.50000000000000 0.04655608914260 0.62500000000000 137.327 > 109 117 Ba 0.00000000000000 0.37988942247593 0.62500000000000 137.327 > 109 118 Ba 0.50000000000000 0.37988942247593 0.62500000000000 137.327 > 109 119 Ba 0.00000000000000 0.71322275580927 0.62500000000000 137.327 > 109 120 Ba 0.50000000000000 0.71322275580927 0.62500000000000 137.327 > 109 121 Ba 0.25000000000000 0.12011057752407 0.37500000000000 137.327 > 97 122 Ba 0.75000000000000 0.12011057752407 0.37500000000000 137.327 > 97 123 Ba 0.25000000000000 0.45344391085740 0.37500000000000 137.327 > 97 124 Ba 0.75000000000000 0.45344391085740 0.37500000000000 137.327 > 97 125 Ba 0.25000000000000 0.78677724419073 0.37500000000000 137.327 > 97 126 Ba 0.75000000000000 0.78677724419073 0.37500000000000 137.327 > 97 127 Ba 0.25000000000000 0.12011057752407 0.87500000000000 137.327 > 97 128 Ba 0.75000000000000 0.12011057752407 0.87500000000000 137.327 > 97 129 Ba 0.25000000000000 0.45344391085740 0.87500000000000 137.327 > 97 130 Ba 0.75000000000000 0.45344391085740 0.87500000000000 137.327 > 97 131 Ba 0.25000000000000 0.78677724419073 0.87500000000000 137.327 > 97 132 Ba 0.75000000000000 0.78677724419073 0.87500000000000 137.327 > 97 133 Ba 0.25000000000000 0.21322275580927 0.12500000000000 137.327 > 109 134 Ba 0.75000000000000 0.21322275580927 0.12500000000000 137.327 > 109 135 Ba 0.25000000000000 0.54655608914260 0.12500000000000 137.327 > 109 136 Ba 0.75000000000000 0.54655608914260 0.12500000000000 137.327 > 109 137 Ba 0.25000000000000 0.87988942247593 0.12500000000000 137.327 > 109 138 Ba 0.75000000000000 0.87988942247593 0.12500000000000 137.327 > 109 139 Ba 0.25000000000000 0.21322275580927 0.62500000000000 137.327 > 109 140 Ba 0.75000000000000 0.21322275580927 0.62500000000000 137.327 > 109 141 Ba 0.25000000000000 0.54655608914260 0.62500000000000 137.327 > 109 142 Ba 0.75000000000000 0.54655608914260 0.62500000000000 137.327 > 109 143 Ba 0.25000000000000 0.87988942247593 0.62500000000000 137.327 > 109 144 Ba 0.75000000000000 0.87988942247593 0.62500000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7308592 0.0000000 0.0652320 0.0000000 5.0841837 0.0000000 0.0652323 0.0000000 4.6215484 -------------------------- Born effective charges -------------------------- 1 S -1.2448592 -0.2675678 -0.0501354 -0.1582568 -1.2994801 -0.0541233 -0.0961059 -0.0607636 -1.4007954 2 S -1.2448592 0.2675678 -0.0501354 0.1582568 -1.2994801 0.0541233 -0.0961059 0.0607636 -1.4007954 3 S -1.2448592 0.2675678 -0.0501354 0.1582568 -1.2994801 0.0541233 -0.0961059 0.0607636 -1.4007954 4 S -1.2448592 -0.2675678 -0.0501354 -0.1582568 -1.2994801 -0.0541233 -0.0961059 -0.0607636 -1.4007954 5 Ba 2.4897184 0.0000000 0.1002708 0.0000000 2.5989602 0.0000000 0.1922117 0.0000000 2.8015909 6 Ba 2.4897184 0.0000000 0.1002708 0.0000000 2.5989602 0.0000000 0.1922117 0.0000000 2.8015909 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (zxz) -0.00000006 (zxz) -0.00000006 (zzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.75, Number of G-points: 301, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/242) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 4.965 ( 0.000 0.000 0.000) 0.000 4.972 ( 0.000 0.000 0.000) 0.000 5.003 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 13.440 ( 0.000 0.000 0.000) 0.000 13.496 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/242) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 18.946 -13.179 -3.757) 23.382 0.422 ( 7.556 -20.643 -5.555) 22.673 0.768 ( 13.874 -30.507 19.101) 38.575 2.068 ( 3.043 -2.094 -0.361) 3.712 2.442 ( -1.378 0.580 -4.460) 4.704 2.813 ( -15.050 -11.528 -2.572) 19.131 3.271 ( 12.844 3.319 -2.838) 13.566 3.894 ( -1.680 6.317 -5.883) 8.794 4.557 ( -3.601 -0.112 4.402) 5.688 4.912 ( -4.703 0.570 0.296) 4.746 4.956 ( 0.104 1.956 0.199) 1.969 5.019 ( 6.586 1.160 0.988) 6.760 5.288 ( -1.670 1.125 4.536) 4.963 5.306 ( 4.556 1.630 0.445) 4.859 5.579 ( 0.591 1.429 -0.607) 1.661 6.182 ( -14.915 -0.606 11.527) 18.860 13.448 ( 0.721 -0.213 -0.003) 0.751 13.508 ( 1.881 -0.701 -0.009) 2.008 ======================= Grid point 2 (3/242) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 20.687 -9.428 -1.185) 22.765 0.806 ( 2.733 -21.965 -9.078) 23.923 1.491 ( 12.398 -27.804 15.700) 34.253 2.159 ( 5.100 -3.979 0.843) 6.523 2.382 ( -1.224 1.682 -8.188) 8.448 2.848 ( -7.884 -4.542 -0.124) 9.099 3.309 ( 4.529 3.951 4.391) 7.443 3.728 ( 1.958 5.802 -8.405) 10.399 4.539 ( -4.352 0.319 4.460) 6.240 4.819 ( -5.718 4.432 -0.393) 7.245 4.901 ( -1.154 3.754 0.095) 3.929 5.079 ( 5.369 -0.055 2.597) 5.965 5.281 ( -1.095 0.107 3.646) 3.809 5.347 ( 8.396 -0.074 -0.802) 8.435 5.544 ( 0.530 2.749 -0.928) 2.949 6.083 ( -7.739 3.327 1.654) 8.584 13.452 ( 0.261 0.178 0.028) 0.318 13.562 ( 4.523 -1.964 -0.053) 4.931 ======================= Grid point 3 (4/242) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 15.293 -7.905 0.699) 17.229 1.168 ( 5.175 -20.865 -12.422) 24.829 2.043 ( 5.383 -15.251 1.463) 16.239 2.250 ( 0.296 1.648 -7.674) 7.854 2.379 ( 8.068 -9.752 7.535) 14.730 2.824 ( -6.319 -0.172 0.626) 6.352 3.195 ( -5.178 10.770 9.264) 15.121 3.726 ( 9.624 -2.149 -5.857) 11.469 4.510 ( -3.840 1.014 3.957) 5.606 4.658 ( -6.272 6.829 -0.886) 9.314 4.808 ( -1.311 5.189 -0.584) 5.384 5.134 ( 2.072 -1.202 2.123) 3.201 5.299 ( -0.441 -1.160 2.147) 2.480 5.447 ( 10.569 -0.305 -1.518) 10.682 5.489 ( 1.939 2.985 -0.934) 3.680 5.952 ( -4.254 4.731 -2.276) 6.757 13.451 ( 0.378 0.201 0.017) 0.428 13.650 ( 5.573 -2.569 -0.056) 6.137 ======================= Grid point 4 (5/242) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 10.707 -7.416 0.924) 13.057 1.511 ( 7.480 -18.463 -14.281) 24.511 2.028 ( -1.463 4.542 -13.633) 14.444 2.301 ( 1.972 -3.979 0.104) 4.442 2.717 ( 2.346 -0.050 4.152) 4.769 2.797 ( -1.717 -10.234 7.644) 12.889 3.008 ( -3.961 8.869 13.263) 16.440 3.848 ( 8.710 -3.378 -3.649) 10.029 4.437 ( -2.992 7.083 0.403) 7.700 4.513 ( -5.403 0.764 1.526) 5.666 4.701 ( -1.029 4.769 -1.750) 5.183 5.186 ( 2.238 -1.577 1.074) 2.941 5.326 ( -0.686 -1.557 0.687) 1.835 5.408 ( -0.674 3.465 -0.524) 3.569 5.568 ( 9.600 -0.247 -2.187) 9.849 5.838 ( -0.147 3.913 -2.585) 4.692 13.453 ( 0.582 0.054 -0.006) 0.585 13.744 ( 4.928 -2.360 -0.036) 5.464 ======================= Grid point 5 (6/242) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 6.338 -5.525 0.859) 8.452 1.764 ( 5.902 -5.862 -12.446) 14.970 1.956 ( 3.006 -7.463 -10.149) 12.951 2.330 ( -3.894 1.689 4.126) 5.920 2.624 ( -1.171 7.317 4.355) 8.595 2.799 ( -5.817 3.567 3.789) 7.805 3.148 ( 4.250 -7.462 8.541) 12.112 3.942 ( 4.832 -1.594 -2.369) 5.612 4.291 ( -2.251 5.008 -0.435) 5.508 4.497 ( -2.757 -1.134 1.979) 3.578 4.613 ( -0.259 3.301 -2.098) 3.920 5.238 ( 3.005 -1.122 0.269) 3.219 5.330 ( -2.006 1.216 0.269) 2.361 5.362 ( -0.452 -0.354 -0.136) 0.589 5.595 ( 2.282 1.614 -2.655) 3.856 5.808 ( 3.747 1.039 -0.650) 3.942 13.458 ( 0.458 -0.031 -0.012) 0.459 13.814 ( 2.869 -1.405 -0.016) 3.195 ======================= Grid point 6 (7/242) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 0.000 0.000 0.000) 0.000 1.771 ( -0.000 -0.000 0.000) 0.000 2.142 ( -0.000 0.000 0.000) 0.000 2.222 ( 0.000 -0.000 -0.000) 0.000 2.550 ( 0.000 -0.000 0.000) 0.000 2.752 ( 0.000 -0.000 -0.000) 0.000 3.257 ( 0.000 -0.000 0.000) 0.000 3.970 ( 0.000 -0.000 0.000) 0.000 4.236 ( -0.000 -0.000 0.000) 0.000 4.505 ( 0.000 -0.000 0.000) 0.000 4.572 ( 0.000 -0.000 0.000) 0.000 5.279 ( 0.000 -0.000 0.000) 0.000 5.289 ( 0.000 -0.000 0.000) 0.000 5.370 ( -0.000 -0.000 0.000) 0.000 5.576 ( 0.000 -0.000 0.000) 0.000 5.820 ( 0.000 -0.000 0.000) 0.000 13.461 ( 0.000 -0.000 0.000) 0.000 13.840 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 14 (8/242) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 12.532 -0.000 18.118) 22.030 0.431 ( 16.247 -0.000 11.729) 20.039 0.817 ( 37.012 -0.000 12.011) 38.912 2.086 ( 5.490 -0.000 -0.315) 5.499 2.406 ( -2.485 0.000 -6.742) 7.185 2.627 ( 10.827 -0.000 1.949) 11.001 3.375 ( 7.913 -0.000 -6.207) 10.057 3.851 ( -7.946 0.000 -10.267) 12.983 4.532 ( -4.811 0.000 3.848) 6.161 4.831 ( -8.538 0.000 3.454) 9.211 5.073 ( 7.345 -0.000 -0.365) 7.354 5.093 ( 9.358 -0.000 -0.941) 9.406 5.295 ( -1.146 0.000 2.342) 2.607 5.380 ( -0.063 0.000 2.387) 2.388 5.506 ( -8.650 0.000 0.628) 8.673 6.139 ( -10.794 0.000 25.299) 27.506 13.463 ( 2.554 -0.000 -0.023) 2.554 13.519 ( 2.499 -0.000 -0.004) 2.499 ======================= Grid point 15 (9/242) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 10.374 -6.678 5.675) 13.580 0.824 ( 18.358 -9.805 6.657) 21.851 1.340 ( 26.632 -15.499 14.208) 33.932 2.163 ( 6.832 -2.151 0.305) 7.169 2.343 ( -2.058 0.381 -8.757) 9.004 2.776 ( 7.701 -2.101 1.541) 8.130 3.410 ( 4.670 1.649 0.428) 4.971 3.707 ( -6.584 0.194 -13.469) 14.994 4.509 ( -5.034 -0.364 3.767) 6.298 4.773 ( -9.099 -0.238 1.965) 9.312 5.053 ( 7.288 7.590 1.189) 10.589 5.171 ( 6.412 2.238 1.251) 6.905 5.293 ( -0.989 0.504 3.050) 3.246 5.395 ( 4.603 -1.709 1.646) 5.178 5.487 ( -7.058 -4.072 -3.057) 8.703 6.118 ( -5.022 4.012 10.399) 12.225 13.479 ( 2.819 1.110 0.006) 3.029 13.567 ( 4.343 -1.910 -0.053) 4.745 ======================= Grid point 16 (10/242) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 6.365 -14.793 -3.442) 16.468 1.156 ( 19.449 -6.029 2.981) 20.579 1.866 ( 12.791 -14.220 4.522) 19.653 2.246 ( 1.524 0.582 -4.661) 4.938 2.337 ( 7.274 -6.205 2.506) 9.884 2.832 ( 4.667 2.502 0.835) 5.361 3.325 ( -6.646 6.623 1.780) 9.550 3.700 ( 5.369 -5.022 -7.679) 10.631 4.488 ( -4.962 -0.308 3.840) 6.282 4.677 ( -8.317 2.655 -0.120) 8.731 4.963 ( 5.092 9.803 1.610) 11.163 5.171 ( 1.874 1.503 2.115) 3.201 5.293 ( -0.681 -0.028 2.040) 2.151 5.461 ( -4.726 -1.643 -3.295) 5.991 5.527 ( 10.675 -2.595 -1.386) 11.073 6.024 ( -1.852 6.143 3.408) 7.266 13.482 ( 2.996 1.434 0.017) 3.321 13.654 ( 5.319 -2.608 -0.072) 5.925 ======================= Grid point 17 (11/242) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 4.665 -16.746 -7.870) 19.082 1.428 ( 17.668 -4.776 0.515) 18.310 1.979 ( -2.830 -0.379 -13.429) 13.729 2.279 ( 5.910 -1.643 -0.830) 6.190 2.660 ( 8.714 -12.538 12.718) 19.871 2.799 ( 3.227 4.445 -0.106) 5.494 3.157 ( -6.278 6.727 6.388) 11.202 3.825 ( 6.544 -4.914 -4.069) 9.139 4.466 ( -4.249 -0.046 3.155) 5.293 4.536 ( -5.817 5.148 -1.238) 7.866 4.826 ( 2.978 9.757 -0.067) 10.201 5.193 ( 2.392 -0.855 1.440) 2.920 5.300 ( -0.937 -0.777 0.563) 1.341 5.413 ( -3.994 0.696 -2.563) 4.796 5.638 ( 8.496 0.021 -2.749) 8.930 5.928 ( 2.030 5.339 1.179) 5.832 13.485 ( 3.235 1.457 0.002) 3.548 13.746 ( 4.680 -2.380 -0.053) 5.251 ======================= Grid point 18 (12/242) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 3.334 -13.989 -6.318) 15.708 1.654 ( 12.306 -6.830 -5.423) 15.082 1.888 ( 0.547 1.196 -9.748) 9.836 2.326 ( 0.366 0.216 0.358) 0.556 2.730 ( 2.510 2.900 -1.655) 4.177 2.884 ( -0.259 4.950 8.994) 10.270 3.124 ( 1.953 -4.353 10.373) 11.417 3.928 ( 3.942 -2.905 -3.192) 5.845 4.375 ( -2.855 6.046 -1.016) 6.763 4.465 ( -2.588 -0.762 2.277) 3.530 4.696 ( 2.539 6.884 -1.814) 7.558 5.246 ( 3.144 -1.203 0.569) 3.414 5.308 ( -1.568 -1.405 0.220) 2.117 5.345 ( -4.177 1.382 -1.414) 4.621 5.647 ( 3.024 2.640 -2.771) 4.878 5.891 ( 4.672 3.660 0.624) 5.967 13.489 ( 3.153 1.500 -0.003) 3.492 13.814 ( 2.657 -1.430 -0.032) 3.017 ======================= Grid point 19 (13/242) ======================= q-point: ( 0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -3.238 -4.446 2.634) 6.099 1.849 ( 10.036 1.549 -5.067) 11.349 1.885 ( 1.198 -13.494 -12.993) 18.770 2.286 ( -3.006 3.001 2.554) 4.957 2.737 ( 9.728 2.582 -0.618) 10.084 2.739 ( -4.453 8.804 5.915) 11.504 3.260 ( 0.497 -2.124 5.097) 5.544 3.959 ( -0.566 -0.333 -2.029) 2.133 4.273 ( 0.466 3.313 -0.417) 3.372 4.484 ( -0.785 -1.862 1.776) 2.690 4.619 ( 3.296 3.960 -1.807) 5.460 5.272 ( -3.337 1.067 -0.042) 3.504 5.279 ( -0.161 -0.537 -1.004) 1.150 5.343 ( -0.329 -2.292 0.942) 2.500 5.608 ( 1.338 2.458 -0.902) 2.940 5.859 ( 1.139 3.575 0.245) 3.760 13.488 ( 2.738 1.611 0.011) 3.177 13.839 ( -0.181 -0.031 -0.019) 0.185 ======================= Grid point 20 (14/242) ======================= q-point: (-0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -8.120 2.464 6.576) 10.735 1.831 ( 3.068 2.188 2.742) 4.660 2.076 ( -2.238 -3.940 -4.916) 6.686 2.229 ( 1.720 -2.387 -3.177) 4.330 2.594 ( -1.505 4.446 0.321) 4.704 2.822 ( 12.609 -0.213 -1.340) 12.682 3.223 ( -2.825 6.327 -1.378) 7.065 3.921 ( -5.666 0.903 0.346) 5.748 4.267 ( 2.846 -0.914 0.101) 2.990 4.523 ( 1.942 -1.077 0.040) 2.220 4.602 ( 3.408 0.660 0.017) 3.472 5.222 ( -3.805 0.529 0.441) 3.867 5.294 ( -0.983 -2.179 -1.509) 2.827 5.371 ( 0.105 -0.105 1.009) 1.020 5.580 ( -1.814 1.096 1.001) 2.344 5.799 ( -1.631 2.298 1.055) 3.009 13.482 ( 2.308 1.668 0.026) 2.848 13.812 ( -3.043 1.392 -0.007) 3.347 ======================= Grid point 21 (15/242) ======================= q-point: (-0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -8.424 9.289 3.114) 12.921 1.828 ( -1.351 11.574 11.527) 16.391 2.004 ( -1.203 -2.594 9.659) 10.074 2.325 ( 0.664 -2.051 -4.181) 4.704 2.593 ( -0.227 -8.612 -9.046) 12.492 2.934 ( 6.706 3.412 -5.997) 9.622 2.988 ( 2.939 10.885 -4.869) 12.281 3.822 ( -10.807 2.442 2.039) 11.265 4.353 ( 3.387 -4.952 0.116) 6.000 4.559 ( 6.097 0.082 -1.522) 6.284 4.659 ( 2.604 -2.931 1.924) 4.368 5.187 ( -2.247 0.622 0.112) 2.334 5.328 ( -1.908 -3.897 -1.057) 4.466 5.359 ( 0.043 1.711 0.168) 1.720 5.502 ( -10.090 2.282 0.608) 10.363 5.810 ( 1.867 -2.438 3.554) 4.697 13.474 ( 2.185 1.545 0.023) 2.676 13.739 ( -5.114 2.375 0.009) 5.638 ======================= Grid point 22 (16/242) ======================= q-point: (-0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -9.243 11.740 1.342) 15.002 1.563 ( -1.392 19.555 9.906) 21.965 2.179 ( 1.645 -3.869 10.465) 11.278 2.275 ( -1.562 3.388 3.419) 5.060 2.514 ( -7.648 19.898 -9.494) 23.336 2.792 ( 2.544 -12.506 -10.021) 16.226 3.084 ( 13.823 -1.046 -5.179) 14.799 3.674 ( -13.659 2.121 3.055) 14.156 4.462 ( 1.177 -4.446 -1.635) 4.881 4.644 ( 8.842 -2.796 -0.427) 9.283 4.758 ( 2.972 -4.159 1.956) 5.473 5.153 ( -0.358 2.064 -0.668) 2.199 5.314 ( -2.176 2.266 -2.064) 3.759 5.360 ( -10.669 1.092 1.701) 10.859 5.386 ( -3.027 -4.920 -0.684) 5.817 5.925 ( 3.779 -4.975 3.842) 7.334 13.470 ( 2.343 1.296 -0.002) 2.678 13.644 ( -5.741 2.582 0.027) 6.295 ======================= Grid point 23 (17/242) ======================= q-point: (-0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -8.560 13.538 0.754) 16.035 1.234 ( -0.411 21.548 7.187) 22.718 1.879 ( -4.144 29.654 -6.331) 30.604 2.199 ( -2.769 5.173 -1.721) 6.114 2.376 ( 0.611 -4.034 5.806) 7.096 2.984 ( 8.550 -4.121 0.608) 9.511 3.170 ( 0.959 -2.257 -6.409) 6.862 3.593 ( -8.114 -5.417 3.238) 10.279 4.519 ( 0.824 -2.521 -2.281) 3.498 4.786 ( 6.545 -4.396 0.474) 7.899 4.865 ( 1.745 -4.031 0.936) 4.491 5.083 ( -1.354 4.334 -1.018) 4.653 5.239 ( -5.993 -1.360 -2.007) 6.465 5.300 ( -1.942 0.935 0.925) 2.346 5.451 ( -2.096 -5.001 -0.383) 5.436 6.069 ( 3.852 -5.326 1.871) 6.834 13.470 ( 2.146 1.175 -0.023) 2.447 13.555 ( -4.377 1.913 0.032) 4.777 ======================= Grid point 24 (18/242) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 15.012 -0.000) 15.012 0.859 ( 0.000 23.162 -0.000) 23.162 1.261 ( 0.000 34.364 -0.000) 34.364 2.107 ( 0.000 3.770 -0.000) 3.770 2.441 ( -0.000 -1.680 0.000) 1.680 3.044 ( 0.000 5.780 -0.000) 5.780 3.147 ( -0.000 -2.866 0.000) 2.866 3.743 ( -0.000 -11.353 0.000) 11.353 4.551 ( -0.000 -1.268 0.000) 1.268 4.902 ( -0.000 -1.050 0.000) 1.050 4.912 ( -0.000 -4.527 0.000) 4.527 5.013 ( 0.000 2.316 -0.000) 2.316 5.239 ( -0.000 -1.883 0.000) 1.883 5.287 ( -0.000 -0.042 0.000) 0.042 5.518 ( -0.000 -3.871 0.000) 3.871 6.182 ( -0.000 -4.318 0.000) 4.318 13.459 ( 0.000 1.124 -0.000) 1.124 13.510 ( 0.000 0.849 -0.000) 0.849 ======================= Grid point 27 (19/242) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 12.817 -0.000 17.130) 21.394 0.803 ( 12.265 -0.000 11.333) 16.699 1.549 ( 31.442 -0.000 6.946) 32.200 2.210 ( 7.452 -0.000 -0.414) 7.463 2.288 ( -1.096 0.000 -7.324) 7.405 2.897 ( 14.818 -0.000 2.239) 14.986 3.477 ( 6.492 -0.000 -0.742) 6.534 3.531 ( -11.902 0.000 -15.371) 19.440 4.481 ( -4.147 0.000 3.028) 5.135 4.697 ( -9.682 0.000 3.239) 10.209 5.241 ( 10.347 -0.000 -0.109) 10.347 5.257 ( 6.326 -0.000 -0.649) 6.359 5.310 ( -0.301 0.000 4.085) 4.096 5.327 ( -8.974 0.000 -1.696) 9.133 5.416 ( 4.076 -0.000 2.422) 4.741 6.167 ( -4.413 0.000 8.687) 9.744 13.530 ( 4.652 -0.000 -0.045) 4.652 13.584 ( 4.503 -0.000 0.004) 4.503 ======================= Grid point 28 (20/242) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 10.126 3.546 10.231) 14.825 1.194 ( 13.432 -10.970 9.929) 19.984 1.848 ( 15.830 -3.586 -3.726) 16.653 2.276 ( 6.773 0.471 0.287) 6.795 2.314 ( 7.784 -5.041 0.670) 9.298 2.984 ( 9.720 4.627 1.077) 10.819 3.322 ( -7.907 3.187 -8.965) 12.371 3.608 ( 5.788 -6.586 -2.926) 9.243 4.459 ( -4.107 -0.060 3.242) 5.233 4.621 ( -9.576 0.291 1.922) 9.771 5.185 ( -0.826 4.964 0.701) 5.081 5.236 ( 3.303 6.242 0.083) 7.062 5.301 ( 1.768 0.438 -1.253) 2.211 5.363 ( -0.718 -2.504 1.283) 2.903 5.561 ( 11.021 -4.382 0.543) 11.872 6.121 ( -3.342 4.072 4.388) 6.857 13.551 ( 4.925 2.041 -0.007) 5.331 13.657 ( 5.262 -2.406 -0.040) 5.786 ======================= Grid point 29 (21/242) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 8.208 -5.830 1.904) 10.246 1.509 ( 14.331 -5.832 5.384) 16.382 1.867 ( -2.548 -0.702 -14.437) 14.676 2.341 ( 8.088 0.727 -0.643) 8.146 2.610 ( 13.462 -10.840 10.532) 20.240 2.930 ( 1.310 6.129 -1.015) 6.349 3.203 ( -0.927 3.190 -1.549) 3.666 3.767 ( 5.731 -6.044 -1.863) 8.535 4.439 ( -4.155 -0.182 3.045) 5.155 4.527 ( -7.700 1.712 -0.094) 7.889 5.057 ( 2.066 10.328 -0.356) 10.538 5.196 ( 0.514 -0.309 0.030) 0.600 5.303 ( 2.768 1.184 -0.937) 3.153 5.381 ( -0.692 0.442 0.663) 1.055 5.697 ( 8.183 -0.495 -2.297) 8.514 6.040 ( 0.162 4.217 2.525) 4.917 13.558 ( 5.119 2.297 -0.001) 5.611 13.746 ( 4.620 -2.309 -0.048) 5.166 ======================= Grid point 30 (22/242) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 7.273 -11.612 -4.957) 14.571 1.649 ( 3.066 0.382 -6.817) 7.485 1.859 ( 4.916 -4.894 -2.582) 7.401 2.374 ( 5.028 2.527 -1.006) 5.717 2.811 ( 0.866 4.683 0.473) 4.786 2.949 ( 6.124 -7.623 7.666) 12.425 3.153 ( 3.159 3.826 2.805) 5.700 3.890 ( 3.517 -3.773 -1.765) 5.451 4.402 ( -4.874 1.778 -0.289) 5.197 4.446 ( -3.400 0.344 1.567) 3.759 4.886 ( 3.667 10.662 -1.625) 11.392 5.238 ( 1.524 -2.776 0.144) 3.171 5.295 ( 1.516 1.511 -0.823) 2.293 5.342 ( -2.072 2.565 0.330) 3.314 5.706 ( 2.719 2.550 -3.120) 4.861 6.006 ( 3.549 3.774 1.730) 5.462 13.563 ( 5.058 2.469 -0.002) 5.628 13.813 ( 2.629 -1.370 -0.038) 2.965 ======================= Grid point 31 (23/242) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 4.777 -11.718 -4.471) 13.421 1.612 ( -4.260 -4.830 -10.034) 11.923 1.988 ( 9.699 0.504 0.825) 9.747 2.326 ( -0.206 4.071 -0.356) 4.092 2.766 ( 1.183 2.328 1.217) 2.881 3.008 ( 6.367 7.761 4.971) 11.202 3.221 ( 1.982 -4.464 2.867) 5.663 3.934 ( -0.736 -0.581 -1.856) 2.079 4.318 ( -2.176 2.487 -1.123) 3.490 4.451 ( -1.324 -1.752 1.948) 2.935 4.757 ( 5.578 7.560 -1.758) 9.558 5.260 ( -3.964 1.719 0.248) 4.328 5.273 ( 0.069 1.159 -1.181) 1.656 5.316 ( 1.924 -2.006 1.098) 2.988 5.661 ( 1.200 2.873 -1.853) 3.623 5.956 ( 1.204 5.372 0.799) 5.563 13.562 ( 4.711 2.698 0.013) 5.429 13.837 ( -0.155 0.024 -0.032) 0.160 ======================= Grid point 32 (24/242) ======================= q-point: (-0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -7.449 -2.089 8.585) 11.557 1.764 ( 3.148 -17.058 -17.638) 24.739 1.972 ( 5.194 8.087 -0.259) 9.615 2.276 ( -0.453 1.611 1.240) 2.083 2.680 ( -3.864 7.840 3.107) 9.276 3.014 ( 16.300 3.766 0.898) 16.753 3.267 ( -1.751 1.143 0.934) 2.290 3.884 ( -6.221 1.567 -1.122) 6.513 4.282 ( 0.701 0.258 -0.510) 0.904 4.495 ( 0.198 -2.854 1.325) 3.153 4.702 ( 6.848 4.656 -1.315) 8.385 5.199 ( -3.916 0.988 1.060) 4.175 5.251 ( -1.155 -0.124 -1.300) 1.744 5.368 ( 0.789 -1.259 1.069) 1.830 5.606 ( -1.331 3.187 -0.726) 3.529 5.860 ( -0.940 5.100 0.886) 5.261 13.555 ( 4.358 2.858 0.033) 5.212 13.809 ( -2.974 1.467 -0.028) 3.316 ======================= Grid point 33 (25/242) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( -5.856 4.788 8.776) 11.586 1.895 ( 0.211 -2.342 3.222) 3.989 2.003 ( 2.493 -9.429 -9.976) 13.952 2.230 ( 0.313 2.718 -0.209) 2.744 2.516 ( -4.287 5.366 -0.555) 6.891 3.133 ( 14.818 7.339 0.259) 16.538 3.145 ( 1.352 5.558 -2.354) 6.185 3.762 ( -12.173 2.341 0.280) 12.399 4.316 ( 2.009 -2.626 -0.017) 3.306 4.563 ( 1.681 -3.323 0.464) 3.753 4.703 ( 7.346 1.995 -0.405) 7.623 5.166 ( -2.826 -0.058 1.002) 2.999 5.250 ( -1.775 -1.955 -1.023) 2.832 5.379 ( -0.920 0.430 0.939) 1.383 5.492 ( -6.281 5.375 -0.806) 8.306 5.815 ( 1.062 0.167 1.997) 2.268 13.544 ( 4.282 2.805 0.038) 5.119 13.736 ( -5.018 2.497 -0.019) 5.605 ======================= Grid point 34 (26/242) ======================= q-point: (-0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -3.150 12.954 2.084) 13.493 1.899 ( 0.072 14.284 4.509) 14.979 2.096 ( 0.508 -10.279 8.320) 13.234 2.301 ( 0.478 -3.959 -2.455) 4.682 2.467 ( -2.202 -9.969 -7.932) 12.929 2.819 ( -2.702 20.600 -3.576) 21.082 3.261 ( 17.956 3.292 -1.485) 18.315 3.591 ( -15.609 2.485 1.454) 15.873 4.393 ( 1.063 -3.984 -0.180) 4.127 4.647 ( 2.684 -3.842 -0.217) 4.691 4.759 ( 5.963 -0.915 0.749) 6.079 5.154 ( -1.905 -0.636 0.315) 2.033 5.281 ( -1.542 -3.608 -0.479) 3.952 5.314 ( -7.554 4.994 -0.210) 9.058 5.360 ( -0.022 2.589 -0.108) 2.591 5.879 ( 1.520 -4.259 1.860) 4.889 13.536 ( 4.325 2.577 0.018) 5.034 13.638 ( -5.504 2.730 -0.004) 6.143 ======================= Grid point 35 (27/242) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.000 14.568 -0.000) 14.568 1.606 ( 0.000 19.079 -0.000) 19.079 2.263 ( 0.000 4.270 -0.000) 4.270 2.289 ( -0.000 -6.278 0.000) 6.278 2.367 ( 0.000 25.968 -0.000) 25.968 2.748 ( -0.000 -19.570 0.000) 19.570 3.273 ( 0.000 6.610 -0.000) 6.610 3.484 ( -0.000 -1.488 0.000) 1.488 4.463 ( -0.000 -3.461 0.000) 3.461 4.739 ( -0.000 -4.782 0.000) 4.782 4.824 ( -0.000 -2.467 0.000) 2.467 5.166 ( -0.000 -1.791 0.000) 1.791 5.169 ( 0.000 5.965 -0.000) 5.965 5.321 ( 0.000 1.839 -0.000) 1.839 5.351 ( -0.000 -4.919 0.000) 4.919 5.986 ( -0.000 -6.039 0.000) 6.039 13.521 ( 0.000 2.399 -0.000) 2.399 13.560 ( 0.000 2.027 -0.000) 2.027 ======================= Grid point 40 (28/242) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 8.127 -0.000 10.853) 13.559 1.172 ( 10.806 -0.000 14.221) 17.860 1.910 ( 7.772 -0.000 -13.034) 15.175 2.300 ( 3.634 -0.000 -5.487) 6.582 2.424 ( 18.216 -0.000 10.310) 20.931 3.054 ( -5.355 0.000 -3.264) 6.271 3.300 ( 8.097 -0.000 -7.132) 10.790 3.594 ( 6.496 -0.000 0.520) 6.517 4.439 ( -3.616 0.000 2.844) 4.601 4.544 ( -9.784 0.000 2.735) 10.159 5.143 ( -6.868 0.000 -3.128) 7.547 5.266 ( -0.259 0.000 -3.186) 3.197 5.356 ( 1.016 -0.000 3.505) 3.650 5.463 ( 12.650 -0.000 -0.611) 12.665 5.623 ( 12.318 -0.000 4.016) 12.956 6.129 ( -5.535 0.000 1.887) 5.848 13.626 ( 5.706 -0.000 -0.035) 5.706 13.677 ( 5.389 -0.000 -0.000) 5.389 ======================= Grid point 41 (29/242) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 8.063 6.535 9.582) 14.125 1.493 ( 8.294 -11.631 9.420) 17.111 1.822 ( 0.687 5.240 -16.438) 17.267 2.344 ( 1.666 -5.401 -7.060) 9.044 2.681 ( 18.871 -2.552 10.879) 21.932 2.957 ( -6.734 1.780 -1.164) 7.062 3.322 ( 10.909 5.001 -2.650) 12.290 3.714 ( 6.157 -5.209 0.170) 8.066 4.416 ( -3.825 0.259 2.632) 4.650 4.471 ( -8.051 0.126 1.595) 8.209 5.082 ( -4.255 -0.574 -3.382) 5.465 5.234 ( 0.604 1.761 -3.032) 3.558 5.369 ( 1.499 1.542 2.374) 3.203 5.505 ( 11.363 6.518 1.713) 13.211 5.759 ( 8.729 0.126 -0.118) 8.731 6.076 ( -3.609 0.234 0.805) 3.705 13.651 ( 5.777 2.320 -0.009) 6.225 13.750 ( 4.774 -1.980 -0.027) 5.169 ======================= Grid point 42 (30/242) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 8.418 -0.683 3.409) 9.108 1.646 ( -2.483 3.985 -14.736) 15.466 1.786 ( 7.380 -9.218 6.014) 13.252 2.429 ( 3.676 -3.619 -3.722) 6.361 2.816 ( -5.658 0.726 -0.555) 5.731 2.965 ( 11.512 -1.284 8.305) 14.253 3.317 ( 10.317 5.469 -0.703) 11.698 3.848 ( 3.654 -4.175 0.033) 5.548 4.377 ( -4.758 0.859 0.364) 4.849 4.419 ( -4.268 -0.209 1.921) 4.685 5.021 ( -1.581 3.488 -3.217) 5.001 5.223 ( 2.809 -0.679 -1.498) 3.256 5.350 ( 0.255 2.696 1.630) 3.161 5.462 ( 7.129 8.876 1.285) 11.457 5.756 ( 1.887 2.589 -3.580) 4.804 6.081 ( 1.856 0.557 1.644) 2.541 13.659 ( 5.692 2.659 -0.003) 6.282 13.815 ( 2.804 -1.195 -0.033) 3.049 ======================= Grid point 43 (31/242) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 8.217 -6.907 -3.691) 11.351 1.514 ( -4.459 1.416 -7.532) 8.866 2.008 ( 5.713 -6.658 2.977) 9.265 2.449 ( 4.421 6.209 -0.733) 7.657 2.773 ( -4.391 -3.578 1.604) 5.887 3.080 ( 2.704 0.326 2.772) 3.886 3.320 ( 11.808 4.919 -0.145) 12.792 3.910 ( -0.684 -0.953 -0.174) 1.186 4.316 ( -3.307 1.213 -0.889) 3.632 4.416 ( -2.032 -1.489 1.906) 3.159 4.917 ( 2.058 6.130 -2.211) 6.834 5.271 ( 1.744 -0.094 -0.348) 1.781 5.301 ( -0.867 1.414 1.462) 2.211 5.362 ( 3.011 6.693 -0.444) 7.352 5.713 ( 1.952 2.695 -2.358) 4.079 6.058 ( 0.404 4.365 0.971) 4.490 13.661 ( 5.389 2.966 0.010) 6.152 13.838 ( 0.073 0.163 -0.036) 0.182 ======================= Grid point 44 (32/242) ======================= q-point: ( 0.58 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -5.188 -3.822 -6.126) 8.891 1.490 ( 4.485 -8.726 -2.003) 10.013 2.135 ( 4.752 0.642 1.050) 4.909 2.318 ( -0.007 7.246 -0.614) 7.272 2.817 ( 1.447 4.133 5.611) 7.117 3.072 ( -2.497 -3.506 -2.461) 4.959 3.358 ( 12.362 3.995 0.280) 12.994 3.861 ( -6.068 2.749 -0.547) 6.684 4.278 ( -1.126 0.122 -0.742) 1.354 4.450 ( -0.582 -2.712 1.209) 3.026 4.840 ( 4.222 4.951 -1.300) 6.635 5.212 ( -2.147 2.910 1.367) 3.866 5.277 ( 1.262 3.871 -0.485) 4.100 5.353 ( 1.158 -1.773 0.150) 2.123 5.660 ( 0.401 4.082 -1.259) 4.290 5.956 ( -1.382 6.235 0.612) 6.416 13.654 ( 5.111 3.224 0.032) 6.043 13.810 ( -2.685 1.604 -0.039) 3.128 ======================= Grid point 45 (33/242) ======================= q-point: (-0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -4.800 -6.073 4.908) 9.165 1.694 ( 2.721 -12.400 -8.215) 15.121 2.031 ( 1.521 10.014 -0.057) 10.129 2.280 ( -0.019 0.121 0.233) 0.263 2.665 ( -0.949 12.409 2.208) 12.640 3.155 ( -0.612 -4.309 -1.284) 4.538 3.402 ( 15.306 5.251 1.318) 16.235 3.704 ( -12.161 4.865 -0.903) 13.129 4.287 ( 0.239 -1.752 -0.243) 1.785 4.509 ( 0.197 -3.680 0.514) 3.721 4.804 ( 4.010 2.942 -0.698) 5.022 5.167 ( -0.840 1.513 1.086) 2.043 5.230 ( -0.151 1.512 -0.462) 1.589 5.375 ( -0.632 -0.169 0.329) 0.732 5.554 ( -2.157 6.163 -0.706) 6.567 5.858 ( -0.157 3.567 0.651) 3.629 13.643 ( 5.058 3.293 0.044) 6.036 13.737 ( -4.654 2.669 -0.039) 5.365 ======================= Grid point 46 (34/242) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.000 5.932 -0.000) 5.932 1.903 ( -0.000 -12.904 0.000) 12.904 1.982 ( -0.000 -4.849 0.000) 4.849 2.234 ( 0.000 4.874 -0.000) 4.874 2.471 ( 0.000 7.715 -0.000) 7.715 3.094 ( 0.000 10.910 -0.000) 10.910 3.473 ( 0.000 5.735 -0.000) 5.735 3.497 ( 0.000 0.989 -0.000) 0.989 4.334 ( -0.000 -3.244 0.000) 3.244 4.582 ( -0.000 -4.204 0.000) 4.204 4.792 ( 0.000 0.853 -0.000) 0.853 5.144 ( 0.000 0.792 -0.000) 0.792 5.226 ( -0.000 -1.495 0.000) 1.495 5.351 ( 0.000 2.359 -0.000) 2.359 5.430 ( 0.000 5.701 -0.000) 5.701 5.839 ( -0.000 -1.002 0.000) 1.002 13.623 ( 0.000 3.294 -0.000) 3.294 13.648 ( 0.000 2.830 -0.000) 2.830 ======================= Grid point 53 (35/242) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 3.781 -0.000 9.663) 10.376 1.435 ( 5.676 -0.000 7.473) 9.384 1.836 ( 2.879 -0.000 -14.659) 14.939 2.204 ( -2.827 0.000 -12.348) 12.668 2.908 ( 18.720 -0.000 12.682) 22.611 2.918 ( -4.113 0.000 1.462) 4.365 3.461 ( 9.600 -0.000 -2.788) 9.997 3.723 ( 6.844 -0.000 0.680) 6.878 4.400 ( -3.378 0.000 2.317) 4.096 4.411 ( -6.739 0.000 1.930) 7.010 5.027 ( -1.878 0.000 -3.634) 4.091 5.235 ( 0.674 -0.000 -3.521) 3.585 5.408 ( 1.220 -0.000 2.422) 2.712 5.679 ( 10.955 -0.000 -0.572) 10.970 5.882 ( 11.197 -0.000 3.625) 11.769 5.999 ( -8.173 0.000 -2.449) 8.532 13.728 ( 5.188 -0.000 -0.003) 5.188 13.772 ( 4.749 -0.000 -0.028) 4.750 ======================= Grid point 54 (36/242) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 4.846 5.417 7.128) 10.180 1.570 ( -2.316 -3.101 -6.799) 7.824 1.777 ( 6.043 -0.697 -2.530) 6.588 2.243 ( -1.831 -10.818 -8.565) 13.919 2.858 ( -1.986 4.533 2.494) 5.542 3.119 ( 13.275 0.492 10.110) 16.694 3.486 ( 8.599 3.827 -2.215) 9.669 3.819 ( 4.648 -3.084 0.598) 5.611 4.357 ( -3.977 0.981 0.912) 4.196 4.386 ( -3.445 -0.461 2.061) 4.040 5.012 ( 0.103 -0.311 -2.882) 2.900 5.227 ( 1.588 -0.165 -2.614) 3.063 5.407 ( 0.498 2.186 1.709) 2.820 5.715 ( 7.971 8.331 1.386) 11.613 5.799 ( -1.622 4.297 -4.128) 6.175 6.073 ( 2.818 -4.077 1.438) 5.161 13.751 ( 4.869 1.961 0.000) 5.249 13.823 ( 3.005 -0.876 -0.032) 3.130 ======================= Grid point 55 (37/242) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 6.195 0.867 2.143) 6.612 1.480 ( -2.410 2.147 -8.375) 8.975 1.928 ( 3.111 -7.583 2.247) 8.499 2.423 ( 0.541 -12.855 -3.414) 13.311 2.740 ( -2.819 7.180 1.785) 7.917 3.203 ( 6.479 4.814 4.912) 9.449 3.491 ( 8.960 3.429 -1.516) 9.713 3.888 ( 0.321 -1.252 0.683) 1.462 4.308 ( -2.397 1.338 -0.095) 2.747 4.382 ( -2.105 -1.117 1.571) 2.854 4.988 ( 0.749 2.452 -1.765) 3.113 5.260 ( 2.469 -2.306 -1.278) 3.612 5.356 ( -0.867 4.142 1.243) 4.411 5.542 ( -0.120 10.214 -1.033) 10.267 5.778 ( 4.832 2.479 -1.514) 5.638 6.116 ( 0.315 1.479 0.819) 1.719 13.756 ( 4.577 2.376 0.009) 5.157 13.844 ( 0.325 0.330 -0.034) 0.464 ======================= Grid point 56 (38/242) ======================= q-point: ( 0.58 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 1.864 0.001 -5.696) 5.993 1.436 ( -0.247 -2.052 1.903) 2.810 2.085 ( 1.253 -7.004 0.553) 7.137 2.519 ( 3.004 10.760 -0.283) 11.175 2.718 ( -2.918 -14.230 1.780) 14.634 3.115 ( 0.365 9.553 0.018) 9.560 3.516 ( 8.013 2.230 -0.731) 8.349 3.865 ( -3.247 2.630 0.399) 4.198 4.271 ( -1.011 0.754 -0.324) 1.302 4.404 ( -0.721 -2.202 0.775) 2.443 4.932 ( 1.054 3.785 -0.769) 4.003 5.268 ( -1.011 4.507 0.624) 4.661 5.322 ( 1.179 -2.524 -0.123) 2.789 5.393 ( 0.743 6.869 -0.467) 6.924 5.747 ( 2.459 4.569 -0.676) 5.232 6.049 ( -1.259 5.250 0.294) 5.407 13.752 ( 4.352 2.676 0.028) 5.109 13.816 ( -2.392 1.731 -0.037) 2.953 ======================= Grid point 57 (39/242) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -0.000 -3.629 0.000) 3.629 1.527 ( -0.000 -6.901 0.000) 6.901 2.180 ( -0.000 -0.648 0.000) 0.648 2.316 ( 0.000 9.728 -0.000) 9.728 2.902 ( 0.000 13.035 -0.000) 13.035 2.981 ( -0.000 -13.306 0.000) 13.306 3.533 ( 0.000 1.103 -0.000) 1.103 3.754 ( 0.000 7.075 -0.000) 7.075 4.265 ( -0.000 -0.597 0.000) 0.597 4.450 ( -0.000 -3.095 0.000) 3.095 4.872 ( 0.000 3.363 -0.000) 3.363 5.201 ( 0.000 2.672 -0.000) 2.672 5.292 ( 0.000 4.958 -0.000) 4.958 5.362 ( -0.000 -1.319 0.000) 1.319 5.656 ( 0.000 6.229 -0.000) 6.229 5.942 ( 0.000 5.699 -0.000) 5.699 13.741 ( 0.000 3.159 -0.000) 3.159 13.745 ( 0.000 2.473 -0.000) 2.473 ======================= Grid point 66 (40/242) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -0.519 0.000 4.811) 4.838 1.496 ( -0.748 0.000 -2.314) 2.432 1.793 ( 4.154 -0.000 -7.819) 8.854 2.086 ( -0.053 0.000 -4.200) 4.201 2.898 ( -1.335 0.000 2.340) 2.694 3.289 ( 10.638 -0.000 8.860) 13.844 3.568 ( 4.723 -0.000 -1.972) 5.118 3.841 ( 4.828 -0.000 0.455) 4.850 4.343 ( -2.488 0.000 1.145) 2.739 4.364 ( -2.304 0.000 1.340) 2.666 5.009 ( 2.495 -0.000 -1.860) 3.112 5.224 ( 0.932 -0.000 -2.073) 2.273 5.439 ( 0.346 -0.000 1.079) 1.133 5.793 ( -5.188 0.000 -4.880) 7.122 5.848 ( 3.081 -0.000 0.501) 3.121 6.077 ( 6.566 -0.000 2.100) 6.894 13.806 ( 3.078 -0.000 0.010) 3.078 13.842 ( 2.749 -0.000 -0.036) 2.750 ======================= Grid point 67 (41/242) ======================= q-point: ( 0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 1.259 1.780 3.757) 4.344 1.459 ( -1.187 1.475 -5.885) 6.182 1.841 ( 1.919 -4.780 -0.872) 5.224 2.177 ( -0.090 -10.541 -1.913) 10.714 2.853 ( -0.642 4.906 1.205) 5.092 3.363 ( 4.880 3.801 4.260) 7.511 3.581 ( 3.321 1.286 -1.131) 3.736 3.884 ( 1.674 -0.618 0.388) 1.826 4.318 ( -1.008 1.303 0.357) 1.685 4.357 ( -1.294 -0.556 0.807) 1.623 5.022 ( 1.858 0.890 -0.717) 2.182 5.236 ( 0.943 -1.418 -0.938) 1.944 5.420 ( -0.147 2.753 0.520) 2.806 5.657 ( -4.204 6.174 -2.353) 7.832 5.864 ( 3.958 2.046 -0.080) 4.456 6.137 ( 1.732 -0.189 0.770) 1.905 13.819 ( 2.230 1.003 0.009) 2.446 13.856 ( 0.670 0.558 -0.024) 0.872 ======================= Grid point 68 (42/242) ======================= q-point: ( 0.58 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 0.000 3.324 -0.000) 3.324 1.413 ( -0.000 -0.732 0.000) 0.732 1.960 ( -0.000 -7.392 0.000) 7.392 2.411 ( -0.000 -16.031 0.000) 16.031 2.727 ( 0.000 9.330 -0.000) 9.330 3.286 ( 0.000 8.087 -0.000) 8.087 3.575 ( 0.000 1.208 -0.000) 1.208 3.888 ( 0.000 0.976 -0.000) 0.976 4.287 ( 0.000 1.567 -0.000) 1.567 4.370 ( -0.000 -1.419 0.000) 1.419 4.994 ( 0.000 2.846 -0.000) 2.846 5.279 ( -0.000 -2.787 0.000) 2.787 5.350 ( 0.000 4.785 -0.000) 4.785 5.516 ( 0.000 7.090 -0.000) 7.090 5.835 ( 0.000 3.589 -0.000) 3.589 6.118 ( 0.000 2.956 -0.000) 2.956 13.813 ( 0.000 1.281 -0.000) 1.281 13.833 ( 0.000 1.910 -0.000) 1.910 ======================= Grid point 81 (43/242) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.000 -0.000 -0.000) 0.000 1.459 ( 0.000 -0.000 0.000) 0.000 1.803 ( -0.000 0.000 0.000) 0.000 2.078 ( 0.000 -0.000 0.000) 0.000 2.897 ( 0.000 -0.000 0.000) 0.000 3.434 ( 0.000 -0.000 0.000) 0.000 3.602 ( 0.000 -0.000 0.000) 0.000 3.890 ( 0.000 -0.000 0.000) 0.000 4.328 ( 0.000 -0.000 0.000) 0.000 4.348 ( 0.000 -0.000 0.000) 0.000 5.039 ( -0.000 0.000 0.000) 0.000 5.224 ( 0.000 -0.000 0.000) 0.000 5.446 ( 0.000 -0.000 0.000) 0.000 5.683 ( 0.000 -0.000 0.000) 0.000 5.898 ( 0.000 -0.000 0.000) 0.000 6.148 ( 0.000 -0.000 0.000) 0.000 13.835 ( 0.000 -0.000 0.000) 0.000 13.867 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 149 (44/242) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( -0.312 0.000 13.892) 13.895 0.494 ( 3.552 -0.000 22.318) 22.599 0.811 ( 0.490 -0.000 39.015) 39.018 1.895 ( 5.938 -0.000 -10.354) 11.936 2.369 ( -3.134 0.000 -8.910) 9.445 2.646 ( -3.600 0.000 9.962) 10.593 3.166 ( -0.474 0.000 -1.086) 1.185 3.743 ( -0.309 0.000 -20.627) 20.629 4.847 ( -12.999 0.000 1.455) 13.080 4.910 ( 8.885 -0.000 -0.838) 8.924 5.009 ( -1.184 0.000 0.482) 1.279 5.016 ( -7.454 0.000 2.287) 7.797 5.297 ( 1.535 -0.000 0.356) 1.576 5.511 ( -2.753 0.000 12.353) 12.656 5.560 ( -0.898 0.000 -2.742) 2.885 6.458 ( 25.345 -0.000 -3.629) 25.603 13.443 ( -0.171 0.000 0.280) 0.328 13.492 ( 0.301 -0.000 -0.419) 0.516 ======================= Grid point 150 (45/242) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 13.779 -8.735 9.821) 19.042 0.593 ( 4.135 -0.501 20.574) 20.991 1.279 ( 7.956 -20.862 25.452) 33.857 1.960 ( 9.362 -4.328 -6.480) 12.181 2.271 ( -2.837 2.072 -11.541) 12.064 2.806 ( -4.428 -10.045 4.130) 11.728 3.226 ( 10.257 -2.402 -1.206) 10.603 3.597 ( -2.853 2.565 -21.280) 21.623 4.732 ( -9.897 1.197 6.602) 11.957 4.935 ( 0.399 3.941 1.428) 4.211 4.972 ( -3.300 0.194 0.823) 3.407 5.045 ( 7.068 -1.192 1.419) 7.307 5.295 ( 1.419 1.511 0.853) 2.241 5.490 ( -3.654 4.417 11.102) 12.495 5.533 ( -1.653 0.275 -3.249) 3.656 6.328 ( -2.517 13.664 0.258) 13.896 13.450 ( 0.513 -0.197 0.222) 0.593 13.504 ( 2.122 -0.719 -0.350) 2.267 ======================= Grid point 151 (46/242) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 2.980 -8.459 9.186) 12.838 0.862 ( 14.525 -8.825 8.277) 18.905 1.739 ( 6.432 -13.404 0.197) 14.869 2.140 ( 0.196 3.791 -12.828) 13.377 2.207 ( 11.099 -13.372 9.756) 19.930 2.884 ( -6.868 -3.556 3.159) 8.354 3.381 ( 3.620 -1.079 -0.191) 3.782 3.458 ( 5.104 -1.999 -14.607) 15.602 4.669 ( -8.116 0.631 5.926) 10.069 4.827 ( -5.822 5.745 0.888) 8.227 4.925 ( 0.509 5.034 2.189) 5.513 5.151 ( 6.119 -1.040 3.880) 7.320 5.299 ( 3.451 0.049 -0.277) 3.462 5.415 ( -1.668 4.745 5.162) 7.207 5.491 ( -1.893 0.697 -3.930) 4.418 6.077 ( -1.903 11.338 -2.450) 11.755 13.453 ( 0.168 0.199 0.067) 0.269 13.559 ( 4.626 -2.010 -0.185) 5.047 ======================= Grid point 152 (47/242) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 3.394 -11.845 -1.894) 12.466 1.170 ( 12.454 -7.602 7.715) 16.505 1.827 ( -0.077 0.134 -17.095) 17.096 2.114 ( 7.984 -3.455 -7.405) 11.424 2.644 ( 9.546 -14.234 15.299) 22.973 2.866 ( -8.049 -1.512 3.052) 8.740 3.299 ( -4.793 1.817 -2.952) 5.916 3.623 ( 11.438 -4.700 -1.454) 12.451 4.608 ( -6.259 2.058 4.325) 7.881 4.650 ( -7.217 6.867 0.158) 9.963 4.814 ( -0.679 8.415 1.600) 8.592 5.194 ( 0.038 0.446 3.414) 3.443 5.331 ( -1.607 -0.738 0.433) 1.821 5.415 ( 9.548 0.136 -1.652) 9.691 5.442 ( 0.159 0.796 -3.160) 3.263 5.883 ( 1.846 8.754 -3.731) 9.694 13.451 ( 0.345 0.206 0.013) 0.402 13.649 ( 5.608 -2.613 -0.091) 6.188 ======================= Grid point 153 (48/242) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 5.471 -14.394 -10.172) 18.455 1.428 ( 10.666 -5.479 7.502) 14.145 1.740 ( 1.724 -0.093 -12.560) 12.678 2.240 ( 5.934 -5.564 -6.012) 10.115 2.759 ( -5.410 2.736 1.425) 6.228 2.984 ( -1.103 -4.607 8.058) 9.347 3.247 ( -1.701 -0.640 6.983) 7.215 3.780 ( 8.682 -3.533 -1.735) 9.532 4.446 ( -5.209 7.929 0.598) 9.506 4.560 ( -4.917 0.675 2.243) 5.446 4.663 ( -1.238 6.572 -1.390) 6.830 5.207 ( 1.561 -0.384 0.601) 1.716 5.335 ( -1.157 -1.215 -0.010) 1.678 5.385 ( -1.889 1.276 -1.529) 2.745 5.526 ( 7.834 -0.665 -1.160) 7.947 5.779 ( 5.989 5.010 -2.600) 8.230 13.453 ( 0.565 0.045 0.025) 0.567 13.743 ( 4.939 -2.392 -0.041) 5.488 ======================= Grid point 154 (49/242) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 8.429 -14.913 -12.292) 21.084 1.615 ( 8.343 -1.804 5.701) 10.264 1.773 ( 1.407 -6.674 -4.550) 8.199 2.322 ( -0.202 -2.506 -4.063) 4.778 2.664 ( -3.107 2.890 0.403) 4.262 2.902 ( -6.760 8.204 3.542) 11.205 3.333 ( 0.488 -0.959 7.617) 7.693 3.891 ( 5.051 -2.996 -1.920) 6.179 4.298 ( -2.965 4.473 1.079) 5.474 4.519 ( -1.537 1.582 -0.780) 2.340 4.577 ( -0.987 1.083 -0.277) 1.491 5.237 ( 2.437 -0.714 -0.424) 2.575 5.332 ( -1.760 1.153 -0.116) 2.108 5.361 ( -0.857 -1.356 -0.003) 1.604 5.566 ( 2.617 0.301 0.394) 2.663 5.783 ( 6.358 1.000 -1.525) 6.614 13.459 ( 0.444 -0.044 0.061) 0.450 13.814 ( 2.870 -1.426 -0.019) 3.204 ======================= Grid point 155 (50/242) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 4.616 3.960 4.587) 7.618 1.779 ( 5.256 -13.090 -7.291) 15.878 1.935 ( 0.994 -11.821 -2.611) 12.146 2.267 ( -5.773 3.753 -2.125) 7.206 2.601 ( 2.006 6.533 2.981) 7.455 2.738 ( -4.512 1.107 -2.162) 5.124 3.292 ( -2.776 7.917 3.597) 9.128 3.963 ( 0.764 -2.774 -0.461) 2.914 4.251 ( -0.574 -0.321 1.375) 1.524 4.475 ( 1.148 2.013 -2.192) 3.190 4.588 ( -0.384 -2.193 0.925) 2.411 5.273 ( 1.813 -1.567 -0.623) 2.476 5.287 ( -2.632 1.432 0.035) 2.997 5.376 ( 0.371 0.150 0.455) 0.606 5.602 ( 1.018 -2.039 2.233) 3.190 5.807 ( 1.167 -0.063 -1.203) 1.677 13.462 ( -0.017 -0.001 0.084) 0.086 13.840 ( 0.000 -0.017 -0.010) 0.020 ======================= Grid point 156 (51/242) ======================= q-point: (-0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -5.509 7.571 5.140) 10.681 1.978 ( 2.010 -1.056 1.681) 2.825 2.057 ( -4.067 1.379 -4.146) 5.969 2.192 ( 3.833 -8.864 0.255) 9.660 2.535 ( -1.215 -1.052 -3.591) 3.934 2.757 ( 3.424 -2.710 -1.590) 4.647 3.038 ( -6.665 16.672 -0.337) 17.958 3.979 ( -4.292 -0.176 1.076) 4.428 4.314 ( 1.456 -5.380 1.705) 5.829 4.455 ( 2.977 1.107 -1.807) 3.654 4.645 ( 0.872 -3.406 0.849) 3.617 5.231 ( -2.603 1.971 -0.296) 3.279 5.323 ( 1.448 -1.922 -0.384) 2.437 5.366 ( -0.284 0.498 0.181) 0.600 5.655 ( -3.617 -2.299 2.640) 5.033 5.805 ( -0.394 -1.202 -0.939) 1.576 13.459 ( -0.478 0.053 0.073) 0.487 13.814 ( -2.864 1.388 -0.003) 3.182 ======================= Grid point 157 (52/242) ======================= q-point: (-0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -10.970 8.790 5.268) 15.012 1.718 ( -6.633 16.960 3.092) 18.472 2.149 ( 4.357 -2.780 -6.665) 8.434 2.346 ( -0.623 -2.916 5.741) 6.469 2.592 ( -10.231 20.021 -6.309) 23.352 2.652 ( 3.100 -10.494 -2.418) 11.207 2.856 ( 6.092 -4.154 -0.584) 7.397 3.906 ( -8.277 2.081 1.644) 8.691 4.430 ( 1.329 -2.872 0.171) 3.170 4.506 ( 5.602 -4.985 0.497) 7.515 4.730 ( 1.971 -4.155 0.962) 4.698 5.168 ( -1.994 2.504 -0.620) 3.261 5.309 ( 0.024 2.596 -0.831) 2.726 5.409 ( -0.602 -4.581 -0.344) 4.633 5.606 ( -11.703 0.102 1.392) 11.786 5.864 ( 4.370 -2.982 -0.477) 5.312 13.454 ( -0.601 -0.014 0.031) 0.602 13.744 ( -4.918 2.347 -0.005) 5.449 ======================= Grid point 158 (53/242) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -14.821 9.356 5.282) 18.306 1.348 ( -6.573 19.252 0.983) 20.366 1.996 ( -10.274 26.870 4.546) 29.124 2.156 ( -0.748 4.521 -10.719) 11.658 2.407 ( -1.720 -4.105 -1.862) 4.825 2.841 ( 6.959 -1.427 2.163) 7.426 3.056 ( 4.230 -13.006 -1.071) 13.718 3.798 ( -8.939 0.882 0.307) 8.988 4.477 ( 2.911 -1.215 1.104) 3.342 4.682 ( 5.309 -7.227 1.240) 9.052 4.833 ( 2.815 -4.207 2.012) 5.447 5.104 ( -2.214 2.047 -0.821) 3.126 5.254 ( -1.070 2.122 -1.873) 3.026 5.479 ( -3.673 -3.063 0.524) 4.811 5.492 ( -9.799 -0.847 0.588) 9.853 5.955 ( 6.818 -1.798 -2.217) 7.391 13.451 ( -0.378 -0.174 -0.004) 0.416 13.650 ( -5.568 2.576 -0.039) 6.136 ======================= Grid point 159 (54/242) ======================= q-point: (-0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -15.895 11.747 4.574) 20.287 0.922 ( -11.057 19.587 -2.856) 22.673 1.418 ( -9.510 29.811 13.510) 34.084 2.043 ( -0.035 3.744 -9.326) 10.049 2.436 ( -1.958 -2.584 -4.380) 5.449 2.883 ( 6.361 4.422 2.899) 8.272 3.250 ( -3.007 -6.444 -0.399) 7.122 3.754 ( -3.228 -4.292 -6.214) 8.213 4.557 ( 3.698 -3.323 5.404) 7.344 4.845 ( 4.481 -5.008 1.596) 6.907 4.936 ( 4.121 -1.565 4.100) 6.020 5.052 ( -6.347 -0.919 0.111) 6.414 5.215 ( -0.180 -0.110 -1.727) 1.740 5.399 ( -7.096 0.216 3.660) 7.987 5.538 ( -1.579 -3.560 -1.175) 4.068 6.021 ( 10.356 1.569 -3.995) 11.210 13.452 ( -0.217 -0.213 0.036) 0.306 13.561 ( -4.539 2.026 -0.152) 4.973 ======================= Grid point 160 (55/242) ======================= q-point: (-0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -9.886 18.155 0.993) 20.695 0.536 ( -18.439 9.642 11.685) 23.865 0.961 ( -4.736 24.969 27.605) 37.522 1.943 ( 2.059 2.929 -10.511) 11.104 2.419 ( -2.946 -1.197 -6.565) 7.295 2.815 ( 3.519 11.249 2.087) 11.970 3.233 ( -9.936 -1.086 -3.353) 10.543 3.785 ( 1.286 -4.093 -14.975) 15.578 4.731 ( 3.754 -8.534 6.781) 11.529 4.928 ( -1.857 -1.341 -0.428) 2.330 5.004 ( 3.245 -0.692 3.950) 5.159 5.031 ( -7.094 -2.881 3.887) 8.587 5.248 ( 2.361 -2.120 1.179) 3.385 5.410 ( -1.312 -3.003 10.136) 10.652 5.566 ( -0.952 -1.691 -1.691) 2.574 6.091 ( 24.300 3.639 2.242) 24.673 13.450 ( -0.728 0.148 0.219) 0.774 13.504 ( -1.795 0.790 -0.379) 1.997 ======================= Grid point 162 (56/242) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 19.757 -0.000 9.378) 21.870 0.808 ( 8.691 -0.000 18.372) 20.324 1.304 ( 12.921 -0.000 29.837) 32.514 1.985 ( 11.874 -0.000 -6.826) 13.696 2.213 ( -1.954 0.000 -10.629) 10.807 2.763 ( 6.010 -0.000 8.981) 10.807 3.282 ( 10.620 -0.000 -3.215) 11.096 3.460 ( -5.592 0.000 -25.516) 26.122 4.666 ( -10.041 0.000 5.196) 11.306 4.899 ( -7.951 0.000 2.512) 8.338 5.077 ( 6.850 -0.000 0.936) 6.913 5.085 ( 10.268 -0.000 0.177) 10.270 5.330 ( 1.180 -0.000 1.629) 2.011 5.469 ( -6.487 0.000 -3.155) 7.213 5.537 ( -6.662 0.000 10.740) 12.638 6.394 ( -10.760 0.000 0.716) 10.784 13.466 ( 2.375 -0.000 0.246) 2.388 13.515 ( 2.699 -0.000 -0.372) 2.724 ======================= Grid point 163 (57/242) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 7.866 2.335 16.257) 18.211 0.987 ( 18.499 -2.114 10.295) 21.276 1.628 ( 8.832 -8.071 6.990) 13.856 2.131 ( 7.813 -4.027 -6.548) 10.961 2.167 ( 6.942 -2.975 2.218) 7.871 2.868 ( 5.311 0.613 6.010) 8.044 3.289 ( -5.940 -0.873 -22.100) 22.901 3.420 ( 10.867 -5.664 -2.651) 12.538 4.614 ( -7.863 -0.535 4.389) 9.021 4.822 ( -8.750 1.910 2.283) 9.243 5.085 ( 7.965 5.467 1.803) 9.827 5.207 ( 6.135 -0.976 1.951) 6.511 5.321 ( -0.673 1.251 0.439) 1.487 5.415 ( -5.394 -2.017 -3.280) 6.627 5.495 ( -3.114 2.929 6.659) 7.913 6.229 ( -5.471 8.196 -0.377) 9.861 13.480 ( 2.722 1.161 0.093) 2.961 13.564 ( 4.473 -1.946 -0.236) 4.883 ======================= Grid point 164 (58/242) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 3.353 -0.565 12.574) 13.026 1.259 ( 18.333 -3.690 6.367) 19.754 1.721 ( 0.398 -2.488 -15.130) 15.338 2.146 ( 9.713 0.964 -5.372) 11.141 2.538 ( 9.843 -15.481 14.909) 23.639 2.880 ( 2.468 4.218 3.124) 5.800 3.191 ( -4.155 -3.312 -14.428) 15.375 3.621 ( 9.253 -6.198 0.246) 11.140 4.574 ( -6.584 -0.168 3.478) 7.448 4.687 ( -8.680 4.871 1.045) 10.008 5.021 ( 3.668 10.661 3.952) 11.947 5.219 ( -1.561 1.236 1.939) 2.779 5.279 ( -4.159 -1.152 -3.580) 5.607 5.422 ( -1.179 -0.193 0.718) 1.394 5.502 ( 9.500 0.056 -1.344) 9.595 6.047 ( 0.131 8.520 -1.381) 8.632 13.482 ( 2.972 1.448 -0.003) 3.306 13.652 ( 5.381 -2.645 -0.122) 5.997 ======================= Grid point 165 (59/242) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 3.530 -6.211 2.179) 7.469 1.487 ( 11.018 -3.927 2.336) 11.928 1.697 ( 4.538 -1.545 -9.798) 10.908 2.215 ( 9.005 -1.190 -5.277) 10.505 2.799 ( -1.481 4.757 0.968) 5.075 2.931 ( 6.689 -9.970 11.213) 16.428 3.178 ( -2.791 -3.745 -5.201) 6.990 3.787 ( 6.761 -3.852 0.795) 7.822 4.510 ( -6.920 4.308 -0.038) 8.151 4.544 ( -4.894 1.843 2.622) 5.849 4.831 ( 0.659 12.418 0.506) 12.445 5.211 ( 1.055 -0.537 -0.627) 1.340 5.278 ( -1.923 -2.482 -1.652) 3.548 5.390 ( -1.689 1.981 0.633) 2.679 5.585 ( 7.499 -0.021 -2.006) 7.763 5.933 ( 4.928 6.397 -0.681) 8.104 13.485 ( 3.230 1.444 -0.005) 3.539 13.744 ( 4.708 -2.411 -0.060) 5.289 ======================= Grid point 166 (60/242) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 5.074 -12.310 -6.245) 14.706 1.617 ( -0.276 -6.619 -1.371) 6.765 1.786 ( 13.660 0.917 2.424) 13.903 2.275 ( 3.429 -1.007 -4.892) 6.059 2.702 ( 0.453 4.008 -1.030) 4.163 3.026 ( -0.371 6.535 3.962) 7.652 3.272 ( -1.368 -8.466 2.171) 8.847 3.887 ( 3.980 -1.693 0.094) 4.326 4.366 ( -3.837 5.130 0.155) 6.408 4.509 ( -2.803 0.001 1.644) 3.249 4.659 ( 2.566 7.780 -1.343) 8.301 5.236 ( 1.777 -0.779 -1.472) 2.435 5.305 ( -1.601 -2.773 -0.380) 3.224 5.340 ( -1.915 1.687 0.935) 2.718 5.611 ( 2.895 1.297 -0.472) 3.207 5.891 ( 6.087 4.573 -0.511) 7.631 13.489 ( 3.148 1.473 0.035) 3.476 13.813 ( 2.661 -1.449 -0.031) 3.030 ======================= Grid point 167 (61/242) ======================= q-point: ( 0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 4.957 -15.857 -13.097) 21.155 1.742 ( -3.914 -7.917 7.000) 11.270 1.861 ( 9.262 4.927 3.622) 11.099 2.254 ( -0.919 1.234 -4.684) 4.931 2.690 ( 4.570 -0.163 -2.585) 5.253 2.849 ( 0.308 12.526 1.716) 12.647 3.357 ( -3.345 -0.707 3.694) 5.033 3.925 ( 0.040 -1.060 -0.660) 1.249 4.280 ( -0.509 2.470 0.924) 2.686 4.501 ( 0.091 0.178 -0.461) 0.502 4.592 ( 3.174 2.502 -0.307) 4.053 5.251 ( -0.060 -1.019 -1.152) 1.539 5.280 ( -3.634 1.003 0.347) 3.786 5.363 ( 0.716 -1.973 0.836) 2.259 5.609 ( 0.833 0.610 0.956) 1.407 5.854 ( 2.284 3.898 -0.628) 4.561 13.489 ( 2.725 1.590 0.076) 3.156 13.839 ( -0.186 -0.045 -0.020) 0.192 ======================= Grid point 168 (62/242) ======================= q-point: (-0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( -6.276 1.756 -1.430) 6.672 1.770 ( 4.686 -9.059 -7.400) 12.601 1.975 ( 0.992 -9.141 9.137) 12.962 2.188 ( 0.914 3.883 -4.403) 5.941 2.584 ( -5.162 7.881 -3.402) 10.016 2.813 ( 14.475 1.495 0.054) 14.552 3.245 ( -5.746 10.819 4.030) 12.897 3.923 ( -5.184 -1.110 -0.119) 5.303 4.283 ( 2.061 -1.451 1.316) 2.843 4.498 ( 3.570 1.062 -1.955) 4.206 4.616 ( 2.575 -1.585 0.806) 3.130 5.232 ( -3.188 0.986 0.304) 3.351 5.270 ( -1.343 -2.466 -0.655) 2.883 5.387 ( 0.472 0.535 0.547) 0.899 5.604 ( -4.200 0.037 1.010) 4.320 5.806 ( 0.729 1.511 -0.405) 1.726 13.484 ( 2.285 1.671 0.089) 2.832 13.811 ( -3.049 1.375 -0.014) 3.345 ======================= Grid point 169 (63/242) ======================= q-point: (-0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -9.967 10.922 6.171) 16.023 1.934 ( -2.571 7.942 -3.571) 9.079 2.000 ( 4.657 -8.223 -14.090) 16.965 2.300 ( 1.660 -7.875 6.971) 10.648 2.448 ( -1.647 -3.199 -3.232) 4.837 2.912 ( 2.115 13.758 4.635) 14.671 2.946 ( 6.023 7.603 -0.143) 9.701 3.853 ( -10.623 1.075 0.875) 10.713 4.369 ( 2.158 -4.476 1.316) 5.140 4.527 ( 6.634 -0.584 -1.473) 6.821 4.692 ( 3.223 -3.372 1.171) 4.809 5.188 ( -2.041 1.387 -0.101) 2.469 5.311 ( -1.877 -4.090 -0.583) 4.538 5.358 ( -0.199 2.975 -0.146) 2.986 5.514 ( -11.493 1.527 0.528) 11.606 5.840 ( 3.044 -3.070 -0.858) 4.408 13.475 ( 2.159 1.576 0.067) 2.674 13.739 ( -5.119 2.358 -0.013) 5.636 ======================= Grid point 170 (64/242) ======================= q-point: (-0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -11.903 11.789 6.654) 18.026 1.617 ( -4.329 18.078 -4.749) 19.187 2.142 ( 4.818 -5.487 -11.873) 13.939 2.254 ( -4.042 1.426 -11.814) 12.568 2.467 ( -4.663 23.722 9.257) 25.888 2.769 ( 4.467 -15.232 9.650) 18.576 3.038 ( 13.648 1.949 -0.259) 13.789 3.716 ( -13.490 1.607 0.855) 13.613 4.460 ( 1.196 -3.448 1.546) 3.964 4.639 ( 7.911 -4.607 -0.245) 9.158 4.800 ( 3.660 -4.242 2.033) 5.961 5.142 ( -0.390 2.505 -0.508) 2.586 5.269 ( -4.547 3.870 -1.883) 6.261 5.371 ( -2.283 -4.968 -0.617) 5.502 5.400 ( -9.092 0.121 1.931) 9.296 5.932 ( 3.487 -4.559 -3.240) 6.591 13.470 ( 2.337 1.330 0.039) 2.689 13.644 ( -5.751 2.582 -0.038) 6.304 ======================= Grid point 171 (65/242) ======================= q-point: (-0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -12.123 12.606 7.960) 19.216 1.191 ( -5.864 21.269 -7.879) 23.427 1.943 ( -1.955 24.192 4.547) 24.693 2.124 ( 4.431 8.794 -0.080) 9.848 2.296 ( -2.497 -5.728 -11.948) 13.483 3.057 ( 10.446 -1.861 4.946) 11.707 3.114 ( 1.361 -2.756 1.355) 3.360 3.601 ( -9.641 -2.722 -2.647) 10.362 4.548 ( 2.057 -3.763 4.407) 6.149 4.803 ( 5.868 -6.026 0.931) 8.462 4.907 ( -1.096 -3.719 3.028) 4.920 5.077 ( 0.182 4.415 0.415) 4.439 5.184 ( -2.554 -0.932 -2.180) 3.485 5.353 ( -4.363 -0.509 3.177) 5.421 5.442 ( -1.205 -4.757 -0.436) 4.927 6.024 ( 3.407 -4.821 -5.958) 8.387 13.470 ( 2.232 1.166 0.086) 2.520 13.554 ( -4.443 1.959 -0.144) 4.858 ======================= Grid point 172 (66/242) ======================= q-point: (-0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -7.662 13.172 10.753) 18.650 0.735 ( -2.276 20.215 -1.994) 20.440 1.550 ( 3.220 25.875 16.793) 31.014 2.019 ( 5.853 6.881 -4.420) 10.057 2.303 ( -2.824 -3.947 -12.460) 13.372 3.027 ( -3.730 8.091 0.411) 8.919 3.176 ( 5.279 0.117 1.797) 5.578 3.615 ( -1.849 -6.183 -11.918) 13.553 4.675 ( 0.840 -4.926 8.070) 9.492 4.902 ( -7.262 -1.632 0.615) 7.469 4.950 ( 3.891 -3.886 2.193) 5.920 5.031 ( -0.755 1.889 1.368) 2.452 5.236 ( 3.387 -2.826 0.826) 4.488 5.378 ( -1.701 -3.448 7.534) 8.458 5.510 ( 0.650 -3.378 -1.164) 3.632 6.125 ( 3.308 -7.465 -5.035) 9.593 13.462 ( -0.081 1.119 0.269) 1.153 13.506 ( 0.138 0.880 -0.370) 0.964 ======================= Grid point 175 (67/242) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 13.760 -0.000 11.261) 17.780 1.138 ( 10.228 -0.000 12.912) 16.472 1.669 ( 5.345 -0.000 0.440) 5.364 2.134 ( 8.304 -0.000 -5.239) 9.818 2.242 ( 12.305 -0.000 7.551) 14.437 3.004 ( 10.654 -0.000 6.914) 12.701 3.109 ( -4.535 0.000 -23.611) 24.043 3.439 ( 9.500 -0.000 -2.726) 9.883 4.564 ( -6.098 0.000 3.462) 7.012 4.770 ( -9.504 0.000 3.574) 10.154 5.228 ( 3.139 -0.000 -1.913) 3.676 5.248 ( 9.884 -0.000 0.640) 9.904 5.280 ( -9.671 0.000 -2.079) 9.892 5.364 ( 0.916 -0.000 1.437) 1.705 5.541 ( 1.090 -0.000 8.039) 8.113 6.234 ( -6.529 0.000 -2.598) 7.027 13.532 ( 4.500 -0.000 0.221) 4.506 13.581 ( 4.693 -0.000 -0.368) 4.707 ======================= Grid point 176 (68/242) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 5.643 7.035 15.242) 17.710 1.379 ( 14.863 -5.170 6.409) 16.991 1.634 ( -0.549 1.514 -14.185) 14.276 2.212 ( 6.018 -3.133 -5.033) 8.448 2.489 ( 14.974 -6.632 13.484) 21.214 2.995 ( -2.552 0.030 -9.351) 9.693 3.085 ( 10.747 3.020 -2.400) 11.418 3.582 ( 8.354 -6.589 -0.693) 10.662 4.530 ( -5.314 -0.174 2.631) 5.932 4.675 ( -10.333 2.360 3.136) 11.053 5.172 ( -8.496 1.021 -2.029) 8.795 5.213 ( -1.930 0.424 -3.469) 3.993 5.273 ( 8.184 5.827 1.584) 10.170 5.426 ( 2.856 -1.529 2.906) 4.352 5.598 ( 8.378 1.714 2.809) 9.001 6.129 ( -3.714 3.468 -3.591) 6.222 13.551 ( 4.878 2.095 0.044) 5.309 13.654 ( 5.367 -2.459 -0.188) 5.906 ======================= Grid point 177 (69/242) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 3.490 4.374 11.589) 12.869 1.489 ( 2.761 0.579 -12.395) 12.712 1.675 ( 9.876 -6.870 1.549) 12.130 2.290 ( 8.227 -0.335 -2.805) 8.699 2.802 ( 7.601 -10.824 4.947) 14.121 2.914 ( -1.201 5.005 -1.211) 5.288 3.138 ( 8.980 0.183 -1.507) 9.108 3.764 ( 5.960 -5.780 0.944) 8.356 4.486 ( -6.005 0.909 0.819) 6.128 4.549 ( -7.560 2.751 2.436) 8.405 5.031 ( -3.037 7.906 -2.138) 8.735 5.189 ( -1.217 -1.625 -1.049) 2.285 5.270 ( 6.460 2.944 -0.598) 7.124 5.438 ( 0.126 3.366 3.772) 5.057 5.644 ( 6.583 1.120 -2.903) 7.281 6.049 ( 1.881 3.012 -1.447) 3.834 13.558 ( 5.121 2.303 -0.016) 5.615 13.745 ( 4.668 -2.340 -0.090) 5.222 ======================= Grid point 178 (70/242) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 4.495 -1.680 3.528) 5.956 1.490 ( -0.276 -4.912 -5.506) 7.384 1.891 ( 10.751 -4.704 2.809) 12.067 2.333 ( 7.462 3.173 -1.634) 8.272 2.804 ( 1.054 5.586 -0.738) 5.732 3.042 ( 1.002 -10.469 -0.985) 10.563 3.179 ( 5.407 3.210 0.803) 6.339 3.889 ( 3.230 -2.686 1.510) 4.464 4.389 ( -5.607 2.788 -0.588) 6.289 4.492 ( -3.647 0.191 2.222) 4.274 4.852 ( 2.407 10.060 -1.336) 10.430 5.231 ( 1.461 -2.829 -0.961) 3.326 5.268 ( 2.841 1.646 -0.855) 3.393 5.374 ( -1.851 3.723 2.036) 4.630 5.652 ( 2.550 1.166 -1.746) 3.303 6.019 ( 4.261 4.046 -0.379) 5.888 13.563 ( 5.068 2.445 0.002) 5.627 13.812 ( 2.642 -1.389 -0.048) 2.985 ======================= Grid point 179 (71/242) ======================= q-point: ( 0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 3.457 -7.424 -6.037) 10.174 1.598 ( -1.765 -8.159 5.385) 9.934 2.040 ( 8.511 0.607 3.526) 9.232 2.279 ( 1.558 5.444 -3.016) 6.416 2.763 ( 6.640 3.379 -1.162) 7.540 3.054 ( 0.953 6.999 -1.642) 7.252 3.251 ( 0.608 -6.956 0.053) 6.983 3.924 ( -0.851 0.699 1.090) 1.550 4.307 ( -2.658 1.790 -0.017) 3.205 4.483 ( -1.669 -1.020 0.937) 2.169 4.731 ( 5.777 7.357 -0.497) 9.368 5.247 ( 1.165 1.301 -1.081) 2.054 5.269 ( -2.289 0.886 0.380) 2.483 5.339 ( 0.293 -1.508 1.039) 1.854 5.639 ( 0.848 1.613 -0.165) 1.830 5.960 ( 1.734 5.648 -0.360) 5.919 13.563 ( 4.710 2.665 0.046) 5.412 13.836 ( -0.160 0.012 -0.031) 0.163 ======================= Grid point 180 (72/242) ======================= q-point: (-0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 0.323 -11.557 -13.483) 17.761 1.784 ( -2.680 -8.851 14.552) 17.241 2.005 ( 2.923 9.065 3.421) 10.120 2.225 ( 2.592 0.775 -5.370) 6.013 2.680 ( -1.220 9.373 -3.442) 10.060 3.007 ( 13.412 2.873 -1.911) 13.849 3.321 ( -2.345 0.501 3.934) 4.608 3.869 ( -6.185 1.663 -0.054) 6.404 4.284 ( 0.064 -0.489 0.651) 0.817 4.504 ( 0.476 -1.796 -0.622) 1.959 4.687 ( 6.841 4.187 0.047) 8.020 5.219 ( -3.342 1.188 0.677) 3.610 5.232 ( -0.633 -0.010 -0.453) 0.779 5.384 ( 0.343 -1.548 0.487) 1.659 5.600 ( -2.407 2.652 0.169) 3.585 5.865 ( -0.164 4.795 -0.453) 4.819 13.556 ( 4.343 2.840 0.076) 5.189 13.808 ( -2.985 1.455 -0.023) 3.320 ======================= Grid point 181 (73/242) ======================= q-point: (-0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -5.818 -5.354 -10.987) 13.536 1.822 ( 2.450 3.117 1.176) 4.135 2.076 ( 0.300 -3.091 5.758) 6.542 2.197 ( 2.251 -2.359 0.931) 3.390 2.468 ( -2.397 7.720 -4.241) 9.129 3.103 ( 12.057 2.006 -1.983) 12.383 3.213 ( 2.030 12.387 6.818) 14.284 3.764 ( -12.082 0.816 -0.091) 12.109 4.328 ( 1.262 -2.972 1.043) 3.393 4.547 ( 2.908 -2.162 -1.825) 4.058 4.711 ( 6.766 0.484 0.955) 6.850 5.177 ( -3.040 0.585 -0.107) 3.098 5.238 ( -1.210 -1.899 -0.022) 2.251 5.393 ( -1.046 0.322 0.364) 1.153 5.484 ( -6.989 5.487 0.040) 8.885 5.820 ( 0.930 -0.100 -1.561) 1.820 13.545 ( 4.257 2.813 0.080) 5.103 13.735 ( -5.033 2.484 -0.022) 5.613 ======================= Grid point 182 (74/242) ======================= q-point: (-0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -7.967 9.298 1.154) 12.299 1.855 ( -2.273 13.133 -6.054) 14.639 1.915 ( 3.167 -7.147 -16.807) 18.536 2.279 ( 0.369 4.277 -5.484) 6.965 2.557 ( 2.921 -14.810 14.517) 20.943 2.901 ( -2.591 18.711 9.015) 20.931 3.239 ( 17.656 3.969 -0.685) 18.110 3.617 ( -15.484 1.518 0.988) 15.590 4.407 ( 0.603 -4.122 1.416) 4.400 4.621 ( 3.799 -3.839 -1.986) 5.755 4.790 ( 4.706 -2.028 1.970) 5.490 5.139 ( -2.790 0.072 -1.748) 3.293 5.279 ( -0.708 -3.620 0.251) 3.698 5.312 ( -5.856 6.317 0.486) 8.628 5.367 ( -1.228 1.285 0.544) 1.858 5.852 ( 0.473 -3.704 -4.317) 5.708 13.537 ( 4.333 2.596 0.082) 5.051 13.638 ( -5.550 2.729 -0.053) 6.184 ======================= Grid point 183 (75/242) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -5.228 12.330 4.798) 14.226 1.468 ( -3.714 19.684 -9.424) 22.137 2.026 ( -0.273 -9.096 -18.537) 20.650 2.161 ( 3.915 6.824 -8.032) 11.243 2.556 ( 1.708 20.586 13.729) 24.803 2.936 ( 1.048 -11.608 12.057) 16.770 3.294 ( 9.849 5.153 1.351) 11.198 3.476 ( -8.766 -0.261 -0.751) 8.802 4.500 ( 0.327 -5.020 3.191) 5.957 4.726 ( 1.162 -5.902 -1.152) 6.124 4.846 ( -4.805 -2.210 2.003) 5.655 5.134 ( 3.441 -1.684 -2.654) 4.660 5.185 ( 0.310 5.772 1.694) 6.024 5.340 ( -0.781 -0.176 1.339) 1.560 5.358 ( 0.481 -3.910 0.562) 3.979 5.902 ( -0.940 -5.350 -7.700) 9.423 13.524 ( -0.071 2.387 0.239) 2.400 13.558 ( 0.055 2.066 -0.253) 2.082 ======================= Grid point 184 (76/242) ======================= q-point: (-0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 1.818 12.299 5.984) 13.797 1.054 ( -1.284 19.105 -4.334) 19.633 1.940 ( 2.495 10.396 -8.281) 13.523 2.127 ( 0.904 -4.807 -15.003) 15.780 2.329 ( 7.818 17.547 14.973) 24.356 3.020 ( -10.438 1.450 3.193) 11.011 3.320 ( 6.174 0.271 6.327) 8.845 3.473 ( 3.708 -1.723 -8.264) 9.220 4.622 ( -0.525 -5.637 6.380) 8.530 4.785 ( -7.728 -3.496 0.305) 8.487 4.861 ( -4.132 -5.738 0.414) 7.083 5.127 ( 3.616 3.955 3.266) 6.276 5.228 ( 7.709 -2.632 -1.319) 8.252 5.347 ( -1.218 -1.287 3.639) 4.047 5.451 ( 1.995 -4.140 -0.584) 4.632 5.956 ( -1.976 -7.314 -8.328) 11.259 13.471 ( -2.322 1.148 0.113) 2.593 13.553 ( 4.558 1.968 -0.177) 4.967 ======================= Grid point 188 (77/242) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 6.906 -0.000 13.950) 15.566 1.389 ( 7.072 -0.000 3.998) 8.124 1.609 ( 1.216 -0.000 -14.967) 15.016 2.123 ( -1.298 0.000 -8.592) 8.689 2.698 ( 19.898 -0.000 15.354) 25.134 2.921 ( 1.953 -0.000 -9.166) 9.372 3.254 ( 10.486 -0.000 2.375) 10.752 3.580 ( 8.466 -0.000 -1.818) 8.659 4.496 ( -4.444 0.000 1.898) 4.833 4.611 ( -11.456 0.000 3.447) 11.963 5.083 ( -7.762 0.000 -2.116) 8.046 5.182 ( -0.666 0.000 -4.873) 4.918 5.411 ( 1.771 -0.000 1.899) 2.597 5.466 ( 11.738 -0.000 0.769) 11.763 5.730 ( 9.888 -0.000 5.695) 11.411 6.078 ( -6.104 0.000 -6.550) 8.953 13.628 ( 5.591 -0.000 0.226) 5.595 13.673 ( 5.567 -0.000 -0.372) 5.580 ======================= Grid point 189 (78/242) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 3.082 7.956 10.831) 13.788 1.469 ( -0.376 3.425 -15.031) 15.421 1.640 ( 9.091 -7.744 2.303) 12.162 2.189 ( -0.664 -10.590 -5.019) 11.738 2.844 ( 8.242 3.838 0.894) 9.136 2.988 ( 9.384 -0.962 6.507) 11.460 3.291 ( 10.478 4.872 0.302) 11.559 3.715 ( 6.812 -5.948 -0.328) 9.050 4.455 ( -5.037 0.966 0.665) 5.171 4.516 ( -8.894 0.767 2.455) 9.258 5.024 ( -4.554 -0.412 -1.769) 4.903 5.163 ( 1.227 -0.107 -3.514) 3.724 5.403 ( 3.171 3.275 1.156) 4.703 5.558 ( 8.675 2.830 2.916) 9.579 5.745 ( 4.285 7.035 -1.983) 8.473 6.044 ( -0.233 -3.244 -2.888) 4.349 13.651 ( 5.759 2.385 0.039) 6.233 13.748 ( 4.851 -2.056 -0.169) 5.271 ======================= Grid point 190 (79/242) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 3.492 5.561 8.203) 10.508 1.402 ( 1.474 -2.006 -7.426) 7.832 1.857 ( 6.521 -7.821 0.275) 10.187 2.367 ( 2.733 -8.569 -1.010) 9.051 2.804 ( -2.443 2.375 -1.559) 3.747 3.069 ( 11.484 4.401 2.028) 12.464 3.315 ( 8.746 3.671 0.569) 9.502 3.862 ( 3.572 -4.428 1.048) 5.785 4.374 ( -5.306 1.969 -0.565) 5.687 4.464 ( -4.734 -0.238 1.961) 5.129 4.971 ( -0.873 3.271 -1.184) 3.587 5.191 ( 2.761 -2.400 -1.302) 3.883 5.369 ( 2.522 3.970 0.343) 4.716 5.497 ( 2.666 10.099 1.344) 10.531 5.684 ( 2.878 0.965 -2.664) 4.039 6.090 ( 2.971 0.291 -0.635) 3.052 13.659 ( 5.708 2.661 -0.006) 6.297 13.814 ( 2.832 -1.227 -0.084) 3.087 ======================= Grid point 191 (80/242) ======================= q-point: ( 0.50 0.25 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 3.314 2.577 2.920) 5.114 1.483 ( 0.573 -6.544 3.395) 7.395 2.034 ( 4.424 -6.642 -0.806) 8.021 2.440 ( 4.275 6.337 0.294) 7.650 2.794 ( -2.119 -6.999 -0.168) 7.314 3.059 ( 3.052 5.429 -3.516) 7.152 3.322 ( 10.349 3.885 -0.388) 11.061 3.925 ( -1.161 -0.452 1.458) 1.918 4.303 ( -3.127 1.295 -0.428) 3.412 4.448 ( -2.854 -1.105 1.038) 3.232 4.893 ( 2.631 5.637 0.014) 6.221 5.261 ( 2.395 -1.739 -0.466) 2.996 5.320 ( 1.462 3.111 0.199) 3.443 5.358 ( -0.365 5.994 0.034) 6.005 5.684 ( 2.870 2.006 -0.176) 3.506 6.061 ( 0.655 4.443 -0.580) 4.529 13.661 ( 5.404 2.941 0.015) 6.152 13.837 ( 0.078 0.148 -0.048) 0.175 ======================= Grid point 192 (81/242) ======================= q-point: ( 0.58 0.25 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 2.227 -0.999 -2.970) 3.845 1.654 ( -1.814 -9.546 11.243) 14.861 2.155 ( 2.984 -2.516 -0.124) 3.905 2.284 ( 1.414 10.868 -1.605) 11.077 2.862 ( 2.758 11.507 -2.859) 12.173 2.990 ( -1.531 -10.023 -3.033) 10.583 3.382 ( 11.255 1.679 1.281) 11.452 3.866 ( -6.577 3.743 1.050) 7.640 4.273 ( -1.025 -0.239 0.257) 1.084 4.461 ( -1.191 -2.179 -0.200) 2.492 4.832 ( 4.540 5.009 0.612) 6.788 5.229 ( -2.429 2.572 0.237) 3.545 5.270 ( 1.822 3.967 -0.208) 4.370 5.355 ( 0.650 -2.076 0.014) 2.175 5.651 ( 0.614 3.947 0.542) 4.031 5.955 ( -1.239 6.150 -0.686) 6.311 13.655 ( 5.109 3.197 0.046) 6.027 13.809 ( -2.690 1.598 -0.029) 3.129 ======================= Grid point 193 (82/242) ======================= q-point: (-0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 1.403 -4.590 -8.621) 9.867 1.896 ( -1.810 -10.691 15.978) 19.310 2.055 ( 0.211 9.695 2.006) 9.903 2.225 ( 2.352 0.442 -5.118) 5.650 2.614 ( -0.855 12.330 -5.416) 13.494 3.144 ( 2.917 -4.956 -0.581) 5.780 3.451 ( 11.636 3.918 2.824) 12.599 3.695 ( -12.318 5.555 0.290) 13.516 4.293 ( 0.147 -2.014 0.856) 2.193 4.500 ( 0.086 -3.202 -1.331) 3.468 4.809 ( 4.663 2.890 1.117) 5.599 5.170 ( -2.312 1.644 -0.786) 2.944 5.230 ( 0.414 1.513 0.510) 1.650 5.374 ( -1.124 -0.338 -0.433) 1.251 5.558 ( -1.450 6.266 1.080) 6.522 5.848 ( -0.513 3.870 -1.610) 4.223 13.644 ( 5.047 3.279 0.067) 6.019 13.736 ( -4.674 2.669 -0.026) 5.382 ======================= Grid point 194 (83/242) ======================= q-point: (-0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -0.284 -2.196 -9.699) 9.949 1.864 ( 1.616 6.606 -0.180) 6.803 2.051 ( -1.692 9.567 -6.900) 11.916 2.268 ( 0.200 -7.531 5.343) 9.236 2.469 ( 3.000 -0.701 5.025) 5.895 3.155 ( 0.167 6.909 3.704) 7.841 3.471 ( -2.308 6.184 0.092) 6.602 3.509 ( 0.932 1.668 1.012) 2.162 4.346 ( -0.418 -3.327 1.091) 3.526 4.558 ( 0.443 -3.943 -2.158) 4.517 4.814 ( -0.064 0.752 1.990) 2.128 5.119 ( -0.906 0.939 -2.283) 2.630 5.237 ( 0.697 -1.356 1.024) 1.837 5.348 ( -0.758 1.629 -0.374) 1.835 5.445 ( 0.812 6.263 1.371) 6.462 5.796 ( -0.585 0.236 -3.910) 3.960 13.625 ( -0.392 3.264 0.172) 3.292 13.647 ( 0.350 2.867 -0.133) 2.891 ======================= Grid point 195 (84/242) ======================= q-point: (-0.17 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 0.434 6.239 -2.668) 6.800 1.721 ( -2.676 17.514 -10.365) 20.526 1.832 ( 2.613 -2.784 -11.473) 12.091 2.275 ( 4.007 4.599 -4.591) 7.634 2.723 ( -0.398 -10.377 12.564) 16.300 3.008 ( 3.122 11.200 11.521) 16.369 3.302 ( -16.927 0.782 2.310) 17.102 3.556 ( 14.713 4.111 -1.799) 15.382 4.413 ( -1.801 -4.973 1.601) 5.526 4.624 ( -0.743 -4.724 -2.268) 5.293 4.769 ( -8.774 0.337 1.618) 8.928 5.130 ( 3.960 -1.375 -1.812) 4.567 5.299 ( 2.315 -3.347 1.218) 4.248 5.319 ( 4.561 3.302 0.510) 5.654 5.371 ( 1.323 3.709 0.859) 4.030 5.781 ( -1.559 -2.373 -7.064) 7.614 13.536 ( -4.433 2.549 0.064) 5.114 13.638 ( 5.576 2.776 -0.048) 6.229 ======================= Grid point 196 (85/242) ======================= q-point: (-0.08 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 6.489 9.613 0.229) 11.601 1.340 ( -1.097 17.551 -6.164) 18.635 1.858 ( 0.666 -4.842 -16.602) 17.306 2.186 ( 6.185 7.099 -6.791) 11.609 2.736 ( 3.104 10.153 10.379) 14.847 2.985 ( -6.598 3.636 7.898) 10.915 3.245 ( -7.448 -6.345 7.621) 12.402 3.600 ( 13.462 4.264 -3.284) 14.498 4.513 ( -2.745 -7.588 2.752) 8.525 4.662 ( -7.532 -2.263 0.891) 7.914 4.722 ( -4.427 -4.614 -0.897) 6.457 5.175 ( 0.837 -0.514 1.358) 1.676 5.333 ( 8.904 2.226 -0.367) 9.185 5.348 ( 2.763 1.241 0.829) 3.140 5.397 ( 2.191 -3.938 0.247) 4.513 5.789 ( -1.052 -4.802 -8.423) 9.753 13.470 ( -2.398 1.281 0.041) 2.719 13.643 ( 5.776 2.626 -0.064) 6.346 ======================= Grid point 201 (86/242) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 1.417 -0.000 -6.350) 6.506 1.449 ( -2.149 0.000 -5.628) 6.024 1.641 ( 8.118 -0.000 5.379) 9.738 2.051 ( 0.494 -0.000 -1.225) 1.321 2.918 ( 1.115 -0.000 -1.911) 2.213 3.156 ( 14.935 -0.000 10.419) 18.211 3.430 ( 7.920 -0.000 0.035) 7.920 3.717 ( 8.077 -0.000 -1.277) 8.177 4.431 ( -3.865 0.000 0.259) 3.874 4.448 ( -7.961 0.000 1.371) 8.078 4.982 ( -1.569 0.000 -0.290) 1.595 5.166 ( 2.572 -0.000 -2.714) 3.739 5.450 ( 0.429 -0.000 1.612) 1.668 5.671 ( 9.437 -0.000 -0.540) 9.452 5.891 ( -6.243 0.000 -7.076) 9.436 5.955 ( 9.299 -0.000 2.998) 9.770 13.730 ( 5.075 -0.000 0.220) 5.079 13.768 ( 4.924 -0.000 -0.357) 4.937 ======================= Grid point 202 (87/242) ======================= q-point: ( 0.42 0.33 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 1.787 1.040 -7.469) 7.750 1.420 ( 1.146 2.805 2.934) 4.218 1.783 ( 5.125 -5.244 2.378) 7.708 2.168 ( 0.560 -10.751 0.768) 10.793 2.872 ( -0.622 4.495 -1.450) 4.764 3.273 ( 9.762 4.142 4.182) 11.399 3.460 ( 8.039 3.426 -0.197) 8.740 3.824 ( 5.097 -3.913 -0.090) 6.427 4.363 ( -4.047 1.904 -0.465) 4.497 4.417 ( -4.421 -0.994 0.694) 4.584 4.988 ( 1.056 -0.007 0.859) 1.362 5.187 ( 3.172 -0.803 -0.893) 3.392 5.436 ( -0.199 2.332 1.054) 2.567 5.685 ( -3.565 6.735 -6.222) 9.838 5.748 ( 8.608 4.004 1.518) 9.614 6.089 ( 4.144 -2.958 0.162) 5.094 13.751 ( 4.865 2.028 0.051) 5.271 13.821 ( 3.069 -0.959 -0.169) 3.220 ======================= Grid point 203 (88/242) ======================= q-point: ( 0.50 0.33 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 2.774 3.048 3.893) 5.669 1.412 ( 1.350 -2.640 3.065) 4.265 1.930 ( 2.618 -7.170 -1.056) 7.706 2.398 ( 1.423 -12.892 0.428) 12.977 2.746 ( -2.353 6.621 -1.377) 7.160 3.235 ( 4.462 8.181 -1.501) 9.439 3.476 ( 9.249 3.121 -0.054) 9.762 3.903 ( -0.197 -1.668 0.610) 1.787 4.301 ( -2.109 1.577 -0.649) 2.713 4.402 ( -3.200 -1.230 0.305) 3.442 4.983 ( 1.629 2.763 1.319) 3.468 5.248 ( 3.273 -2.424 0.265) 4.082 5.376 ( -1.696 3.920 0.653) 4.321 5.499 ( 0.087 8.151 -2.785) 8.614 5.772 ( 6.089 2.983 0.869) 6.836 6.118 ( 0.465 1.838 -0.664) 2.008 13.756 ( 4.602 2.382 0.013) 5.182 13.842 ( 0.350 0.294 -0.086) 0.465 ======================= Grid point 204 (89/242) ======================= q-point: ( 0.58 0.33 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 3.598 5.358 5.170) 8.269 1.529 ( -2.694 -7.487 8.114) 11.365 2.070 ( 1.385 -7.158 -2.056) 7.575 2.494 ( 2.968 9.125 -2.107) 9.824 2.726 ( -4.055 -12.568 -0.870) 13.235 3.073 ( 2.109 10.654 -3.766) 11.495 3.523 ( 9.000 1.835 1.410) 9.293 3.876 ( -4.426 2.550 0.492) 5.131 4.268 ( -0.516 0.491 0.035) 0.713 4.408 ( -1.810 -2.030 -0.483) 2.763 4.942 ( 1.553 3.981 1.671) 4.588 5.266 ( -1.546 3.756 -0.824) 4.144 5.330 ( 0.769 -1.595 0.764) 1.928 5.380 ( 1.933 6.103 -0.654) 6.435 5.752 ( 2.924 4.661 1.208) 5.633 6.042 ( -1.219 5.262 -0.960) 5.486 13.752 ( 4.368 2.662 0.019) 5.116 13.815 ( -2.383 1.713 -0.040) 2.935 ======================= Grid point 205 (90/242) ======================= q-point: (-0.33 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 4.698 3.974 1.369) 6.304 1.720 ( -4.202 -12.343 13.999) 19.130 2.170 ( -0.084 -3.833 -2.025) 4.336 2.293 ( 1.160 12.350 -1.781) 12.532 2.765 ( -2.858 6.608 -7.471) 10.375 3.033 ( 3.548 -6.592 0.085) 7.487 3.556 ( -0.830 1.722 2.375) 3.048 3.761 ( -0.031 6.486 0.324) 6.494 4.274 ( 0.437 -0.817 0.943) 1.322 4.436 ( -0.665 -2.914 -1.320) 3.267 4.895 ( 0.662 3.504 2.171) 4.175 5.183 ( -1.388 2.852 -1.734) 3.615 5.294 ( 0.323 4.457 0.255) 4.476 5.361 ( 0.086 -0.690 -0.162) 0.714 5.676 ( 0.662 6.183 1.862) 6.491 5.926 ( -0.136 5.991 -1.486) 6.174 13.741 ( -1.476 3.090 0.028) 3.425 13.745 ( 1.472 2.524 -0.009) 2.922 ======================= Grid point 206 (91/242) ======================= q-point: (-0.25 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 5.888 1.616 -3.125) 6.859 1.999 ( -2.349 -11.742 11.963) 16.926 2.059 ( -1.944 10.795 2.365) 11.221 2.201 ( 0.979 0.192 -5.901) 5.985 2.580 ( 2.227 7.632 -2.519) 8.340 3.165 ( -0.425 -5.213 -1.921) 5.572 3.408 ( -15.345 5.761 1.883) 16.499 3.726 ( 11.645 5.160 1.044) 12.780 4.304 ( -0.267 -1.511 1.357) 2.049 4.481 ( -0.323 -3.510 -2.023) 4.064 4.837 ( -4.220 3.212 2.394) 5.819 5.129 ( 1.049 1.477 -2.405) 3.011 5.249 ( 0.665 1.063 1.328) 1.827 5.360 ( 0.151 0.271 -1.088) 1.132 5.584 ( 2.052 6.328 2.095) 6.974 5.823 ( 0.439 4.715 -2.614) 5.409 13.643 ( -5.093 3.279 0.024) 6.057 13.737 ( 4.664 2.684 0.014) 5.381 ======================= Grid point 207 (92/242) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 7.158 1.617 -4.581) 8.650 1.878 ( -2.018 8.528 1.820) 8.951 1.934 ( 2.225 12.387 -13.940) 18.781 2.309 ( 0.939 -4.506 2.095) 5.057 2.606 ( 1.546 -6.475 9.887) 11.920 3.144 ( -17.416 -0.571 -0.272) 17.428 3.217 ( 0.260 5.429 4.493) 7.052 3.753 ( 11.684 4.453 -0.526) 12.515 4.330 ( -2.655 -2.342 1.272) 3.762 4.530 ( -0.814 -3.750 -2.506) 4.583 4.727 ( -8.360 2.938 1.620) 9.008 5.141 ( 4.216 -0.588 -1.195) 4.422 5.280 ( 2.190 -1.902 1.823) 3.426 5.353 ( 0.745 0.191 -1.495) 1.681 5.516 ( 4.502 5.648 1.545) 7.386 5.746 ( 0.453 2.552 -4.318) 5.036 13.544 ( -4.314 2.795 0.041) 5.141 13.736 ( 5.019 2.522 -0.003) 5.617 ======================= Grid point 208 (93/242) ======================= q-point: (-0.08 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 10.486 4.528 -2.930) 11.791 1.596 ( -0.466 16.247 -8.507) 18.345 1.791 ( 2.890 3.108 -7.975) 9.034 2.316 ( 4.294 4.291 -4.025) 7.284 2.752 ( -5.981 -4.501 5.299) 9.171 3.036 ( -12.899 -2.736 3.615) 13.673 3.197 ( 3.520 2.834 11.863) 12.695 3.772 ( 10.435 4.104 -2.417) 11.471 4.364 ( -4.659 -5.271 1.145) 7.127 4.570 ( -2.612 -3.173 -1.475) 4.366 4.633 ( -5.502 0.055 0.488) 5.524 5.186 ( 3.052 -0.446 -0.059) 3.085 5.350 ( 0.090 0.222 -0.659) 0.701 5.354 ( 1.491 -2.780 1.353) 3.432 5.492 ( 6.950 3.236 0.042) 7.667 5.711 ( 2.483 -0.363 -5.318) 5.880 13.474 ( -2.212 1.542 0.044) 2.697 13.739 ( 5.118 2.405 -0.022) 5.655 ======================= Grid point 214 (94/242) ======================= q-point: ( 0.42 0.42 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.643 -0.000 -7.022) 7.051 1.422 ( 2.642 -0.000 -2.559) 3.678 1.827 ( 3.417 -0.000 9.941) 10.511 2.083 ( 1.124 -0.000 2.345) 2.601 2.895 ( -1.042 0.000 -2.577) 2.779 3.389 ( 4.436 -0.000 0.019) 4.436 3.555 ( 5.239 -0.000 0.818) 5.303 3.837 ( 5.367 -0.000 -0.696) 5.412 4.356 ( -3.187 0.000 0.004) 3.187 4.365 ( -2.569 0.000 -1.282) 2.872 5.018 ( 3.142 -0.000 2.689) 4.135 5.204 ( 2.436 -0.000 0.318) 2.456 5.457 ( -0.704 0.000 0.746) 1.026 5.679 ( -2.394 0.000 -5.613) 6.102 5.859 ( 4.453 -0.000 0.733) 4.513 6.105 ( 4.874 -0.000 0.447) 4.895 13.808 ( 2.964 -0.000 0.184) 2.969 13.838 ( 2.938 -0.000 -0.303) 2.954 ======================= Grid point 215 (95/242) ======================= q-point: ( 0.50 0.42 -0.83) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 1.030 -1.618 -3.691) 4.160 1.476 ( 2.913 -1.645 3.311) 4.707 1.880 ( 1.064 -0.203 5.194) 5.305 2.205 ( 0.976 -9.858 4.357) 10.822 2.830 ( -0.926 4.561 -3.375) 5.748 3.354 ( -0.342 4.359 -5.146) 6.753 3.586 ( 4.532 1.407 1.632) 5.018 3.882 ( 1.272 -1.049 -0.596) 1.753 4.311 ( -1.072 1.499 -1.084) 2.138 4.355 ( -2.140 -1.078 -0.878) 2.552 5.045 ( 1.616 1.441 2.796) 3.536 5.241 ( 1.893 -1.456 1.315) 2.726 5.427 ( -1.133 2.793 0.331) 3.032 5.604 ( 1.273 5.011 -2.472) 5.731 5.875 ( 3.422 2.206 1.059) 4.207 6.137 ( 0.893 0.221 -0.815) 1.229 13.820 ( 2.230 1.052 0.107) 2.468 13.853 ( 0.745 0.494 -0.200) 0.916 ======================= Grid point 216 (96/242) ======================= q-point: (-0.42 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -3.081 -4.290 -0.077) 5.283 1.534 ( 3.163 2.501 11.260) 11.960 1.937 ( -0.915 -5.757 -1.833) 6.111 2.449 ( 2.549 -12.733 3.928) 13.567 2.692 ( -0.995 8.168 -3.308) 8.868 3.205 ( -2.193 6.795 -7.581) 10.414 3.607 ( 1.298 1.107 3.011) 3.461 3.880 ( -1.039 0.734 -0.863) 1.537 4.281 ( 0.454 0.985 -0.471) 1.182 4.357 ( -1.151 -1.537 -1.173) 2.250 5.023 ( 0.122 3.102 2.672) 4.096 5.288 ( 0.449 -1.305 0.209) 1.396 5.351 ( -0.986 4.113 0.566) 4.267 5.511 ( 2.869 7.087 -0.486) 7.662 5.850 ( 0.183 3.434 1.508) 3.755 6.104 ( -0.316 2.864 -1.410) 3.208 13.814 ( -0.166 1.311 0.098) 1.325 13.831 ( 0.221 1.856 -0.151) 1.875 ======================= Grid point 217 (97/242) ======================= q-point: (-0.33 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -1.888 -1.642 2.279) 3.384 1.586 ( -0.236 -1.967 15.883) 16.006 2.037 ( -2.058 -7.978 -4.262) 9.276 2.500 ( -0.574 10.899 -2.398) 11.175 2.682 ( 1.356 -8.171 -0.683) 8.311 3.049 ( 0.124 4.098 -6.355) 7.563 3.559 ( -9.267 2.911 3.224) 10.235 3.860 ( 3.901 1.813 -0.205) 4.306 4.282 ( 1.615 0.109 0.796) 1.803 4.378 ( -0.168 -2.266 -1.621) 2.791 4.973 ( -0.642 3.993 2.998) 5.034 5.240 ( 0.807 4.592 -2.084) 5.107 5.333 ( -1.715 -0.930 0.740) 2.087 5.398 ( -0.099 6.541 0.049) 6.542 5.779 ( -1.644 4.449 2.364) 5.299 6.028 ( 1.139 5.165 -1.758) 5.574 13.751 ( -4.346 2.685 -0.009) 5.109 13.816 ( 2.413 1.700 -0.003) 2.952 ======================= Grid point 218 (98/242) ======================= q-point: (-0.25 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 4.004 3.292 3.155) 6.068 1.788 ( -3.267 -12.989 15.711) 20.646 2.105 ( -4.358 -3.922 -3.057) 6.612 2.292 ( 1.069 10.857 -2.515) 11.196 2.695 ( 1.564 4.271 -4.404) 6.332 3.046 ( -0.716 -3.967 -4.696) 6.189 3.380 ( -14.473 4.667 1.751) 15.307 3.883 ( 6.944 2.146 1.345) 7.391 4.304 ( 1.352 0.084 1.668) 2.149 4.415 ( 0.191 -2.736 -1.985) 3.385 4.881 ( -4.826 5.503 2.427) 7.711 5.178 ( 3.292 2.964 -1.640) 4.724 5.289 ( -0.848 2.614 0.650) 2.823 5.346 ( -1.524 -0.398 -0.521) 1.659 5.700 ( -0.446 4.633 2.439) 5.255 5.930 ( 1.794 6.345 -1.895) 6.861 13.654 ( -5.110 3.220 0.014) 6.039 13.810 ( 2.685 1.600 0.010) 3.126 ======================= Grid point 219 (99/242) ======================= q-point: (-0.17 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 7.543 2.858 1.596) 8.223 1.978 ( -4.306 2.175 -0.265) 4.831 2.082 ( 0.598 3.805 3.745) 5.372 2.175 ( -0.091 -5.352 -0.901) 5.428 2.636 ( 3.108 2.669 1.002) 4.217 2.987 ( -14.697 0.994 -2.133) 14.884 3.251 ( -3.623 -0.598 -0.905) 3.782 3.908 ( 6.884 3.078 1.010) 7.608 4.306 ( -1.183 0.887 1.725) 2.272 4.455 ( -0.095 -2.900 -2.366) 3.744 4.733 ( -7.104 4.980 1.382) 8.785 5.182 ( 5.221 0.895 -0.359) 5.309 5.284 ( 1.540 -0.684 1.771) 2.445 5.338 ( -1.152 -0.790 -1.677) 2.183 5.630 ( 0.381 4.340 1.573) 4.632 5.830 ( 2.451 5.799 -1.861) 6.565 13.555 ( -4.371 2.853 0.043) 5.220 13.809 ( 2.972 1.477 0.004) 3.319 ======================= Grid point 220 (100/242) ======================= q-point: (-0.08 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 10.618 1.830 0.496) 10.786 1.802 ( -1.421 11.107 -4.649) 12.124 1.925 ( 4.957 10.752 -7.315) 13.917 2.337 ( -0.376 -4.699 1.082) 4.837 2.640 ( -6.043 -2.623 3.968) 7.691 2.864 ( -11.092 -3.110 1.725) 11.648 3.275 ( 0.683 -2.112 3.495) 4.140 3.908 ( 6.057 3.610 -0.813) 7.098 4.280 ( -3.548 -0.465 1.323) 3.815 4.492 ( -0.438 -2.868 -2.446) 3.795 4.618 ( -4.276 2.600 1.088) 5.121 5.217 ( 4.148 0.352 -0.070) 4.164 5.325 ( -0.921 -1.358 0.693) 1.781 5.349 ( 1.797 -1.277 -0.302) 2.225 5.573 ( 0.797 2.962 0.533) 3.113 5.766 ( 4.289 3.460 -1.935) 5.841 13.483 ( -2.325 1.668 0.063) 2.862 13.812 ( 3.043 1.410 -0.007) 3.354 ======================= Grid point 227 (101/242) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 1.242 -0.000 -5.220) 5.366 1.476 ( 2.682 -0.000 -0.248) 2.694 1.950 ( -0.941 0.000 11.645) 11.683 2.139 ( 1.370 -0.000 6.994) 7.126 2.846 ( -0.293 0.000 -4.809) 4.818 3.329 ( -5.220 0.000 -9.443) 10.790 3.629 ( 0.897 -0.000 2.456) 2.615 3.877 ( -0.110 0.000 -1.238) 1.243 4.316 ( -0.749 0.000 -1.100) 1.331 4.322 ( -0.076 0.000 -2.098) 2.100 5.078 ( -0.829 0.000 3.395) 3.494 5.248 ( 0.946 -0.000 2.013) 2.224 5.445 ( -1.047 0.000 0.103) 1.052 5.681 ( 6.469 -0.000 -0.483) 6.487 5.911 ( -0.523 0.000 1.219) 1.326 6.131 ( -1.472 0.000 -1.615) 2.185 13.836 ( -0.097 0.000 0.154) 0.182 13.865 ( 0.178 -0.000 -0.248) 0.305 ======================= Grid point 228 (102/242) ======================= q-point: (-0.42 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -3.091 -0.403 -3.240) 4.496 1.558 ( 2.450 -6.651 -0.243) 7.092 1.922 ( -2.641 4.983 9.137) 10.737 2.311 ( 2.993 -9.625 10.565) 14.602 2.783 ( 0.662 4.313 -5.420) 6.958 3.191 ( -7.911 2.277 -11.469) 14.118 3.629 ( -2.932 1.095 3.144) 4.436 3.865 ( -1.668 -0.675 -1.465) 2.320 4.300 ( 1.197 0.667 -1.179) 1.808 4.326 ( 0.508 -0.782 -1.888) 2.105 5.071 ( -1.516 1.159 3.593) 4.068 5.271 ( -0.110 -0.780 1.857) 2.017 5.408 ( -1.206 2.774 -0.251) 3.035 5.683 ( 6.428 7.211 -0.337) 9.666 5.885 ( -3.492 1.541 2.008) 4.313 6.106 ( -2.508 -0.642 -2.212) 3.405 13.819 ( -2.338 1.060 0.092) 2.569 13.854 ( -0.494 0.488 -0.171) 0.716 ======================= Grid point 229 (103/242) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -8.151 -5.230 0.956) 9.732 1.715 ( 4.719 -3.587 7.530) 9.583 1.860 ( -5.372 -0.668 1.631) 5.654 2.529 ( -2.008 -5.273 4.959) 7.512 2.689 ( 6.414 4.298 -2.085) 7.997 3.029 ( -7.062 1.335 -11.013) 13.151 3.538 ( -10.688 3.979 2.459) 11.667 3.878 ( 0.554 -2.020 -0.219) 2.106 4.309 ( 2.757 0.152 0.103) 2.763 4.343 ( 1.480 -1.263 -1.913) 2.729 5.048 ( -0.170 2.772 3.690) 4.618 5.283 ( -0.781 -0.418 0.013) 0.886 5.333 ( -1.512 3.723 -0.187) 4.023 5.541 ( -1.032 10.081 -1.014) 10.185 5.830 ( -2.782 2.570 3.198) 4.957 6.080 ( -0.727 1.076 -2.657) 2.958 13.756 ( -4.580 2.396 0.003) 5.169 13.844 ( -0.275 0.287 -0.051) 0.401 ======================= Grid point 230 (104/242) ======================= q-point: (-0.25 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -6.890 -10.095 5.496) 13.401 1.779 ( 1.823 2.984 15.464) 15.854 1.922 ( -3.863 -9.338 -5.055) 11.299 2.443 ( -2.901 7.064 -1.563) 7.795 2.740 ( 4.534 1.416 -2.061) 5.178 2.952 ( -2.985 -3.387 -7.493) 8.748 3.332 ( -15.407 5.692 0.439) 16.431 3.932 ( 1.692 -2.019 1.649) 3.108 4.338 ( 3.021 0.115 0.909) 3.157 4.377 ( 2.210 -1.316 -1.386) 2.922 4.972 ( -2.777 7.206 2.570) 8.139 5.259 ( 2.975 2.897 -1.427) 4.391 5.284 ( -3.436 -0.790 0.040) 3.526 5.371 ( -2.522 5.479 0.210) 6.035 5.773 ( -1.382 3.493 3.159) 4.908 6.019 ( -0.605 3.651 -2.640) 4.546 13.661 ( -5.381 2.963 0.004) 6.143 13.838 ( -0.054 0.146 -0.011) 0.156 ======================= Grid point 231 (105/242) ======================= q-point: (-0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -0.724 -4.311 4.954) 6.607 1.898 ( -1.753 -9.061 13.338) 16.220 1.982 ( -4.293 -3.007 -1.519) 5.457 2.288 ( 1.289 8.226 -2.655) 8.739 2.713 ( 3.311 2.524 -2.947) 5.101 2.910 ( -8.388 3.243 -3.891) 9.799 3.139 ( -10.533 -2.001 -4.388) 11.584 3.982 ( 1.780 -0.479 2.199) 2.869 4.352 ( 1.876 2.455 1.990) 3.675 4.408 ( 1.221 -1.474 -1.994) 2.764 4.791 ( -5.788 7.813 1.164) 9.793 5.257 ( 4.757 1.570 -0.020) 5.009 5.287 ( -0.650 -1.957 -0.791) 2.209 5.305 ( -0.912 1.157 0.939) 1.747 5.710 ( -0.902 4.039 2.569) 4.871 5.927 ( -0.782 4.505 -1.909) 4.955 13.562 ( -4.715 2.687 0.033) 5.427 13.837 ( 0.167 0.025 0.001) 0.169 ======================= Grid point 232 (106/242) ======================= q-point: (-0.08 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 2.569 -1.542 3.548) 4.644 1.926 ( 0.022 5.649 0.470) 5.669 2.122 ( 0.555 1.337 0.959) 1.736 2.163 ( -0.680 -4.762 -0.457) 4.831 2.623 ( -5.295 5.958 -2.563) 8.373 2.775 ( -4.444 0.272 0.773) 4.519 3.161 ( -4.396 -8.750 -3.345) 10.348 3.994 ( 1.403 1.680 1.147) 2.471 4.297 ( -1.196 4.102 1.787) 4.631 4.440 ( 1.018 -2.048 -2.211) 3.181 4.651 ( -2.742 4.143 0.956) 5.059 5.272 ( 3.706 1.319 0.081) 3.934 5.287 ( -2.223 -1.239 -0.726) 2.647 5.341 ( 2.227 -1.669 0.957) 2.943 5.644 ( -0.228 3.961 2.311) 4.592 5.842 ( -0.264 3.303 -1.377) 3.588 13.489 ( -2.752 1.601 0.065) 3.185 13.839 ( 0.187 -0.018 -0.001) 0.188 ======================= Grid point 240 (107/242) ======================= q-point: (-0.42 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -2.117 0.000 -4.397) 4.880 1.437 ( -3.783 0.000 -7.316) 8.236 2.038 ( -1.911 0.000 13.649) 13.782 2.300 ( 3.726 -0.000 14.765) 15.228 2.806 ( 2.653 -0.000 -5.964) 6.527 3.051 ( -12.530 0.000 -13.178) 18.184 3.626 ( -4.352 0.000 3.307) 5.466 3.815 ( -4.623 0.000 -1.977) 5.028 4.313 ( 2.144 -0.000 -1.540) 2.640 4.323 ( 2.193 -0.000 -2.053) 3.004 5.079 ( -1.869 0.000 4.296) 4.685 5.276 ( -0.013 0.000 2.331) 2.331 5.416 ( -1.961 0.000 -0.823) 2.127 5.822 ( 3.462 -0.000 -2.389) 4.206 5.878 ( -0.521 0.000 3.355) 3.396 6.024 ( -7.688 0.000 -2.787) 8.178 13.807 ( -3.149 0.000 0.159) 3.153 13.839 ( -2.613 0.000 -0.253) 2.626 ======================= Grid point 241 (108/242) ======================= q-point: (-0.33 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -8.350 1.705 -3.145) 9.084 1.503 ( -4.006 -12.464 -8.118) 15.405 2.011 ( -0.481 7.245 15.356) 16.986 2.454 ( -1.027 -5.044 8.368) 9.824 2.803 ( 7.423 2.203 -0.811) 7.785 2.871 ( -13.615 -1.080 -13.161) 18.967 3.537 ( -9.367 4.971 2.148) 10.820 3.803 ( -3.833 -4.142 -0.779) 5.697 4.330 ( 2.803 0.051 -1.647) 3.251 4.348 ( 4.200 -0.742 -1.033) 4.389 5.090 ( -0.016 0.120 4.098) 4.100 5.281 ( -0.577 0.607 1.910) 2.085 5.368 ( -2.252 2.271 -1.615) 3.583 5.681 ( -7.034 9.362 -2.043) 11.887 5.869 ( -0.990 2.245 3.015) 3.888 6.020 ( -2.345 -3.902 -3.788) 5.922 13.751 ( -4.894 2.019 0.047) 5.294 13.822 ( -2.920 -0.953 -0.134) 3.075 ======================= Grid point 242 (109/242) ======================= q-point: (-0.25 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -9.682 -8.777 3.371) 13.495 1.640 ( -7.757 -11.742 -7.000) 15.718 1.977 ( 3.164 5.386 15.619) 16.821 2.462 ( -5.644 1.072 -0.964) 5.825 2.734 ( -11.372 -3.794 -12.963) 17.657 2.871 ( 8.153 1.457 4.777) 9.561 3.323 ( -12.429 7.653 -0.472) 14.603 3.865 ( -2.604 -5.496 1.537) 6.273 4.349 ( 2.661 -0.461 -1.798) 3.245 4.409 ( 5.960 -0.503 0.788) 6.033 5.085 ( 0.208 4.597 2.397) 5.188 5.250 ( -3.766 1.511 1.251) 4.246 5.304 ( 0.228 1.582 -2.426) 2.905 5.449 ( -6.008 6.878 -0.314) 9.137 5.829 ( -2.410 2.316 3.533) 4.864 6.015 ( -2.225 -0.017 -4.638) 5.144 13.659 ( -5.689 2.667 -0.004) 6.283 13.815 ( -2.755 -1.233 -0.048) 3.019 ======================= Grid point 243 (110/242) ======================= q-point: (-0.17 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -6.068 -14.295 7.539) 17.263 1.703 ( -11.395 -8.941 -0.011) 14.484 2.026 ( 5.461 1.659 9.496) 11.079 2.372 ( -3.795 2.897 -0.050) 4.775 2.682 ( -6.159 -6.216 -10.818) 13.914 2.883 ( -0.798 3.289 1.601) 3.744 3.063 ( -9.228 8.123 -5.225) 13.358 3.945 ( -2.264 -4.362 2.778) 5.645 4.378 ( 2.619 -0.926 -1.667) 3.240 4.457 ( 5.075 2.252 1.904) 5.869 4.909 ( -5.164 10.490 0.425) 11.700 5.228 ( -2.563 -1.608 -0.675) 3.100 5.285 ( -0.044 0.237 -1.157) 1.182 5.368 ( 2.934 2.191 1.874) 4.114 5.776 ( -2.546 3.005 3.401) 5.204 5.947 ( -3.487 1.992 -3.763) 5.503 13.563 ( -5.061 2.453 0.004) 5.624 13.814 ( -2.593 -1.380 -0.008) 2.937 ======================= Grid point 244 (111/242) ======================= q-point: (-0.08 -0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -5.393 -7.488 3.808) 9.983 1.824 ( -10.126 -14.546 6.560) 18.899 2.071 ( 5.630 2.911 3.575) 7.277 2.295 ( 0.867 5.080 0.749) 5.208 2.698 ( -1.570 5.211 -7.016) 8.880 2.774 ( -3.334 -0.277 2.601) 4.238 2.895 ( -7.568 -4.898 -10.417) 13.776 3.990 ( -3.134 -1.994 2.229) 4.332 4.401 ( 1.712 2.898 0.655) 3.429 4.430 ( 2.707 2.742 -0.220) 3.860 4.723 ( -2.146 6.099 0.562) 6.490 5.225 ( -3.104 -1.800 -1.154) 3.769 5.301 ( 1.361 -1.473 -0.370) 2.040 5.377 ( 3.602 2.311 1.278) 4.467 5.715 ( -2.441 3.072 3.430) 5.212 5.862 ( -3.078 2.224 -2.252) 4.415 13.489 ( -3.166 1.474 0.037) 3.493 13.815 ( -2.637 -1.420 0.002) 2.995 ======================= Grid point 253 (112/242) ======================= q-point: (-0.33 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -7.448 0.000 -3.599) 8.272 1.215 ( -9.866 0.000 -11.518) 15.166 2.149 ( -1.170 0.000 14.757) 14.803 2.420 ( -3.703 0.000 4.734) 6.010 2.642 ( -18.336 0.000 -12.614) 22.256 2.920 ( 12.085 -0.000 3.874) 12.690 3.531 ( -9.308 0.000 3.536) 9.957 3.690 ( -6.206 0.000 -2.466) 6.678 4.357 ( 3.126 -0.000 -1.217) 3.355 4.375 ( 6.156 -0.000 -1.328) 6.298 5.111 ( 1.159 -0.000 3.893) 4.062 5.296 ( 0.179 -0.000 1.282) 1.295 5.355 ( -3.049 0.000 -1.671) 3.477 5.695 ( -10.620 0.000 0.599) 10.637 5.815 ( -11.745 0.000 -2.673) 12.046 5.987 ( 6.335 -0.000 -2.977) 7.000 13.730 ( -5.242 0.000 0.208) 5.246 13.769 ( -4.625 0.000 -0.311) 4.636 ======================= Grid point 254 (113/242) ======================= q-point: (-0.25 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -11.456 -0.341 -1.889) 11.616 1.292 ( -9.674 -14.180 -8.404) 19.113 2.146 ( -3.436 4.430 13.608) 14.718 2.397 ( -7.151 -0.589 -2.389) 7.563 2.454 ( -15.679 -4.644 -9.911) 19.121 3.034 ( 9.373 2.920 6.247) 11.636 3.364 ( -8.791 8.065 0.609) 11.946 3.718 ( -4.713 -7.598 0.665) 8.965 4.372 ( 3.389 0.692 -1.153) 3.646 4.453 ( 7.405 -1.643 -0.024) 7.585 5.143 ( 2.077 0.589 1.823) 2.826 5.291 ( -0.745 2.771 2.445) 3.770 5.301 ( -1.941 1.061 -3.690) 4.302 5.489 ( -10.589 6.865 -0.210) 12.622 5.770 ( -10.540 -4.407 0.976) 11.466 6.003 ( 3.279 1.506 -5.523) 6.597 13.652 ( -5.790 2.399 0.046) 6.268 13.749 ( -4.685 -2.082 -0.130) 5.129 ======================= Grid point 255 (114/242) ======================= q-point: (-0.17 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -7.836 -14.765 7.472) 18.310 1.398 ( -12.081 -12.230 -4.916) 17.880 2.100 ( -8.300 -1.355 5.930) 10.290 2.314 ( -7.812 -2.342 -4.731) 9.428 2.421 ( -6.245 -4.306 -3.496) 8.352 2.983 ( -6.354 6.855 3.811) 10.094 3.173 ( 3.333 9.523 -3.538) 10.692 3.830 ( -3.075 -7.005 3.036) 8.230 4.390 ( 3.389 0.072 -1.120) 3.570 4.545 ( 7.294 0.024 1.645) 7.477 5.050 ( -4.970 10.211 -1.010) 11.401 5.196 ( -2.506 1.357 0.164) 2.854 5.273 ( -1.221 0.247 -2.671) 2.947 5.418 ( 2.299 -0.756 2.503) 3.481 5.747 ( -9.921 -2.396 2.527) 10.515 5.948 ( 0.767 3.062 -5.722) 6.535 13.558 ( -5.126 2.307 -0.014) 5.621 13.746 ( -4.553 -2.346 -0.035) 5.122 ======================= Grid point 256 (115/242) ======================= q-point: (-0.08 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -6.323 -12.685 5.961) 15.376 1.485 ( -13.004 -14.358 3.796) 19.740 2.127 ( -2.251 -4.380 0.488) 4.949 2.316 ( -4.841 -6.354 -1.084) 8.061 2.437 ( -6.488 -6.277 -3.109) 9.547 2.812 ( -4.528 6.000 -0.225) 7.521 3.000 ( 5.198 12.523 -5.653) 14.690 3.906 ( -4.962 -3.931 2.633) 6.856 4.419 ( 3.254 -0.312 -0.923) 3.396 4.573 ( 5.159 5.182 2.136) 7.618 4.828 ( -2.931 8.151 -0.071) 8.662 5.164 ( -3.139 -0.879 -1.203) 3.475 5.273 ( 0.258 -1.766 -1.496) 2.329 5.459 ( 3.476 2.041 1.333) 4.246 5.693 ( -10.440 -0.678 2.434) 10.742 5.885 ( 2.079 2.577 -2.859) 4.374 13.485 ( -3.247 1.429 -0.007) 3.547 13.746 ( -4.645 -2.379 -0.005) 5.219 ======================= Grid point 266 (116/242) ======================= q-point: (-0.25 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -13.687 0.000 -11.253) 17.719 0.951 ( -12.218 0.000 -2.477) 12.466 2.066 ( -27.041 0.000 -1.271) 27.071 2.307 ( -6.845 0.000 -4.273) 8.069 2.339 ( 0.829 -0.000 5.044) 5.111 3.133 ( -3.607 0.000 5.071) 6.223 3.457 ( 4.038 -0.000 5.867) 7.122 3.560 ( -5.052 0.000 -2.566) 5.666 4.415 ( 3.383 -0.000 1.308) 3.627 4.501 ( 8.516 -0.000 -1.354) 8.623 5.189 ( 4.514 -0.000 0.669) 4.564 5.266 ( -1.299 0.000 -4.844) 5.015 5.325 ( -1.074 0.000 2.728) 2.932 5.488 ( -12.355 0.000 1.324) 12.426 5.573 ( -11.779 0.000 -0.837) 11.809 6.022 ( 2.624 -0.000 -7.011) 7.486 13.629 ( -5.784 0.000 0.268) 5.791 13.673 ( -5.225 0.000 -0.357) 5.237 ======================= Grid point 267 (117/242) ======================= q-point: (-0.17 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -11.149 -9.249 3.555) 14.916 1.005 ( -13.341 -15.138 -7.082) 21.385 1.816 ( -30.222 -4.621 -3.281) 30.749 2.222 ( -5.543 -0.313 -6.510) 8.556 2.396 ( 1.591 -0.685 7.165) 7.372 3.013 ( -13.408 4.743 3.489) 14.644 3.381 ( 5.281 8.664 -1.151) 10.212 3.697 ( 2.437 -8.046 2.926) 8.902 4.437 ( 3.764 1.601 1.805) 4.471 4.602 ( 8.361 -2.206 0.469) 8.660 5.146 ( -3.097 6.452 -2.856) 7.706 5.239 ( -0.980 2.544 -2.428) 3.650 5.262 ( -4.128 4.626 0.318) 6.209 5.403 ( 1.689 -4.407 2.364) 5.279 5.572 ( -10.965 -6.152 1.405) 12.651 5.978 ( 0.638 2.127 -7.691) 8.006 13.551 ( -4.949 2.157 0.054) 5.399 13.656 ( -5.165 -2.536 -0.132) 5.755 ======================= Grid point 268 (118/242) ======================= q-point: (-0.08 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -5.627 -17.746 9.812) 21.044 1.117 ( -14.343 -14.203 -2.077) 20.292 1.726 ( -24.319 -17.920 -2.464) 30.309 2.164 ( -3.044 -2.022 -8.922) 9.641 2.443 ( 0.575 0.581 5.178) 5.243 2.852 ( -5.819 3.027 2.200) 6.918 3.248 ( 4.410 10.842 -2.924) 12.064 3.815 ( -1.510 -3.036 1.267) 3.620 4.456 ( 3.817 1.027 1.359) 4.180 4.700 ( 7.564 1.221 2.299) 7.999 4.942 ( -4.475 8.338 -0.769) 9.494 5.140 ( -3.450 2.526 -0.599) 4.318 5.238 ( -0.030 -1.067 -2.420) 2.646 5.511 ( 2.547 -1.147 1.171) 3.028 5.563 ( -9.991 -2.622 1.796) 10.484 5.929 ( 3.471 0.715 -4.832) 5.992 13.481 ( -3.001 1.450 -0.019) 3.333 13.654 ( -5.278 -2.641 -0.053) 5.902 ======================= Grid point 279 (119/242) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -15.000 0.000 -4.952) 15.797 0.674 ( -16.393 0.000 0.259) 16.395 1.460 ( -35.280 0.000 -0.721) 35.287 2.128 ( -5.914 0.000 -7.599) 9.629 2.439 ( 1.512 -0.000 5.882) 6.073 2.932 ( -17.033 0.000 5.084) 17.775 3.462 ( -3.170 0.000 -2.178) 3.846 3.705 ( 12.846 -0.000 0.505) 12.856 4.526 ( 4.623 -0.000 8.857) 9.991 4.643 ( 8.412 -0.000 -1.825) 8.608 5.208 ( -1.039 0.000 -2.934) 3.112 5.213 ( -4.541 0.000 -4.647) 6.498 5.292 ( -5.071 0.000 1.205) 5.212 5.352 ( 0.754 -0.000 1.545) 1.719 5.428 ( -3.934 0.000 3.190) 5.065 5.944 ( -2.621 0.000 -9.709) 10.057 13.534 ( -4.785 0.000 0.296) 4.795 13.580 ( -4.306 0.000 -0.389) 4.324 ======================= Grid point 280 (120/242) ======================= q-point: (-0.08 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -6.868 -21.081 7.398) 23.373 0.686 ( -14.489 -15.720 -1.127) 21.408 1.208 ( -33.859 -9.452 4.194) 35.403 2.057 ( -3.575 -1.701 -9.124) 9.946 2.469 ( 0.048 0.065 2.212) 2.213 2.820 ( -9.423 -1.085 4.980) 10.713 3.380 ( -2.348 4.546 -2.188) 5.565 3.810 ( 6.805 -0.109 -4.720) 8.283 4.559 ( 4.934 4.775 7.799) 10.391 4.773 ( 9.074 -3.047 3.752) 10.281 5.020 ( -5.676 7.073 -2.719) 9.467 5.175 ( -7.917 4.453 2.116) 9.327 5.220 ( 1.524 0.669 -2.438) 2.952 5.412 ( -4.598 -3.375 2.208) 6.116 5.532 ( 5.416 -4.719 1.382) 7.315 5.897 ( 0.706 -3.957 -7.482) 8.493 13.480 ( -2.834 1.245 0.090) 3.097 13.566 ( -4.291 -2.044 -0.215) 4.758 ======================= Grid point 292 (121/242) ======================= q-point: (-0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -8.691 0.000 14.785) 17.150 0.413 ( -15.624 0.000 9.968) 18.533 0.844 ( -34.806 0.000 14.841) 37.838 1.965 ( -1.925 0.000 -10.271) 10.450 2.467 ( -1.249 0.000 -1.686) 2.098 2.710 ( -12.829 0.000 8.276) 15.266 3.366 ( -5.795 0.000 -7.253) 9.284 3.840 ( 6.746 -0.000 -11.043) 12.940 4.773 ( 7.947 -0.000 -1.947) 8.182 4.849 ( 15.340 -0.000 21.339) 26.281 5.049 ( -5.888 0.000 -3.635) 6.920 5.128 ( -7.057 0.000 2.145) 7.375 5.264 ( 1.770 -0.000 -0.455) 1.828 5.442 ( -1.423 0.000 8.027) 8.152 5.463 ( 11.038 -0.000 3.979) 11.733 5.766 ( -5.301 0.000 -0.892) 5.375 13.467 ( -2.716 0.000 0.295) 2.732 13.515 ( -2.312 0.000 -0.468) 2.359 ======================= Grid point 293 (122/242) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -2.397 0.000 15.761) 15.942 0.875 ( 3.068 -0.000 11.487) 11.890 1.625 ( -1.277 0.000 37.860) 37.882 1.710 ( 8.575 -0.000 -4.555) 9.710 2.128 ( -3.637 0.000 -12.628) 13.142 2.854 ( -3.515 0.000 9.144) 9.796 3.120 ( 1.848 -0.000 -3.434) 3.900 3.186 ( -1.323 0.000 -31.453) 31.480 4.881 ( -6.915 0.000 1.465) 7.069 4.899 ( 9.016 -0.000 -0.208) 9.019 5.021 ( -0.160 0.000 0.820) 0.836 5.051 ( -5.992 0.000 0.746) 6.038 5.323 ( 1.839 -0.000 2.330) 2.968 5.485 ( -1.380 0.000 -4.177) 4.399 5.811 ( -4.996 0.000 15.118) 15.922 6.334 ( 12.874 -0.000 -8.374) 15.358 13.451 ( -0.339 0.000 0.538) 0.636 13.480 ( 0.468 -0.000 -0.685) 0.830 ======================= Grid point 294 (123/242) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 7.080 -8.106 13.526) 17.285 0.994 ( 4.211 -2.815 12.279) 13.283 1.593 ( 3.752 6.739 3.466) 8.456 1.934 ( 1.015 -0.449 -11.301) 11.355 2.147 ( 6.705 -11.671 20.301) 24.358 2.927 ( -3.650 -4.229 5.526) 7.858 3.053 ( -2.079 -4.044 -29.140) 29.492 3.192 ( 9.804 -4.948 -2.499) 11.263 4.814 ( -9.330 -0.401 1.590) 9.473 4.966 ( 7.452 1.814 0.928) 7.725 4.978 ( -6.973 1.520 0.448) 7.151 5.079 ( 7.604 -1.667 1.726) 7.973 5.336 ( 0.936 1.528 2.989) 3.485 5.445 ( -1.966 0.322 -4.436) 4.862 5.742 ( -9.032 7.628 11.818) 16.716 6.232 ( 2.208 11.901 -8.392) 14.729 13.456 ( 0.114 -0.033 0.349) 0.369 13.495 ( 2.509 -0.910 -0.496) 2.714 ======================= Grid point 295 (124/242) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 5.452 -8.461 13.331) 16.704 1.131 ( 3.639 -0.545 17.113) 17.504 1.518 ( 0.917 0.389 -16.191) 16.222 1.855 ( 11.100 3.924 -11.687) 16.589 2.595 ( 6.937 -15.686 21.889) 27.808 2.944 ( -5.591 -2.248 -0.278) 6.033 3.022 ( -2.244 -7.500 -19.870) 21.356 3.420 ( 12.971 -7.549 -0.169) 15.008 4.739 ( -8.241 0.442 0.803) 8.292 4.845 ( -7.245 5.929 0.705) 9.388 4.993 ( 4.404 3.826 3.578) 6.844 5.219 ( 10.274 -3.116 1.904) 10.904 5.317 ( -1.130 1.456 2.252) 2.910 5.389 ( -3.971 1.960 -4.524) 6.331 5.522 ( -8.389 9.633 4.212) 13.450 5.987 ( 2.936 12.650 -5.609) 14.146 13.454 ( 0.008 0.269 0.045) 0.273 13.555 ( 4.768 -2.137 -0.157) 5.227 ======================= Grid point 296 (125/242) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -1.758 3.044 11.916) 12.424 1.371 ( 6.696 -9.717 8.500) 14.543 1.490 ( 4.842 -1.777 -10.125) 11.363 1.918 ( 13.662 -3.046 -10.266) 17.358 2.882 ( -3.630 1.417 3.814) 5.453 2.992 ( 0.022 -11.688 10.109) 15.453 3.081 ( -0.295 -9.284 -14.137) 16.915 3.645 ( 10.984 -4.842 1.343) 12.079 4.643 ( -7.334 4.619 -0.573) 8.686 4.669 ( -6.236 4.807 1.102) 7.950 4.889 ( -2.348 12.069 4.900) 13.235 5.227 ( -6.215 1.819 -3.477) 7.351 5.303 ( -0.926 -1.034 -0.912) 1.661 5.387 ( 7.671 -1.289 0.149) 7.780 5.420 ( 3.005 0.793 1.664) 3.525 5.814 ( 6.022 9.423 -2.556) 11.471 13.451 ( 0.311 0.186 -0.003) 0.362 13.647 ( 5.639 -2.670 -0.042) 6.239 ======================= Grid point 297 (126/242) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 2.133 -3.878 4.463) 6.286 1.548 ( 6.655 -3.917 -4.159) 8.770 1.635 ( 6.757 -6.792 11.014) 14.598 2.069 ( 9.369 -6.479 -9.647) 14.927 2.786 ( -8.381 2.932 0.995) 8.935 3.086 ( -3.085 3.181 1.120) 4.570 3.240 ( 2.220 -11.642 -6.983) 13.756 3.804 ( 7.715 -2.328 3.262) 8.693 4.465 ( -6.024 6.732 1.172) 9.110 4.565 ( -2.668 3.974 -1.790) 5.110 4.679 ( -4.599 6.948 2.681) 8.753 5.193 ( 0.705 -0.875 -1.763) 2.090 5.324 ( -0.863 -2.558 -0.886) 2.841 5.368 ( -0.309 2.111 0.106) 2.137 5.543 ( 6.101 -2.382 2.800) 7.123 5.737 ( 8.570 5.820 -1.351) 10.447 13.454 ( 0.566 -0.004 0.032) 0.566 13.742 ( 4.942 -2.412 -0.007) 5.499 ======================= Grid point 298 (127/242) ======================= q-point: ( 0.42 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 3.628 -8.896 -4.139) 10.461 1.695 ( 11.042 -2.819 3.312) 11.868 1.854 ( 2.215 -8.129 9.711) 12.856 2.189 ( 2.447 -4.573 -7.870) 9.426 2.667 ( -6.499 1.839 -0.155) 6.756 2.898 ( -5.354 11.218 -3.967) 13.048 3.400 ( 1.284 -5.734 -1.682) 6.112 3.896 ( 3.843 -0.922 2.462) 4.656 4.331 ( -3.391 4.076 1.845) 5.614 4.475 ( 0.004 3.153 -2.509) 4.029 4.599 ( -2.452 0.763 1.587) 3.019 5.224 ( 1.830 -1.393 -0.634) 2.386 5.326 ( -1.030 1.651 -0.353) 1.978 5.362 ( -0.122 -2.188 0.110) 2.194 5.611 ( 1.342 -0.497 3.498) 3.779 5.750 ( 7.797 1.357 -1.497) 8.055 13.460 ( 0.450 -0.080 0.073) 0.463 13.814 ( 2.866 -1.429 -0.004) 3.202 ======================= Grid point 299 (128/242) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 4.975 -11.812 -12.940) 18.212 1.808 ( 5.344 3.301 7.725) 9.957 2.086 ( 2.288 -11.249 10.241) 15.384 2.163 ( -6.552 1.553 -6.380) 9.276 2.621 ( -5.391 10.156 -6.836) 13.377 2.644 ( 2.323 -1.755 -0.747) 3.006 3.390 ( -3.069 7.719 4.620) 9.505 3.957 ( 0.819 -3.072 -0.083) 3.180 4.286 ( -0.819 -0.508 1.708) 1.961 4.430 ( 1.264 1.550 -1.924) 2.775 4.601 ( -0.195 -1.564 0.274) 1.600 5.258 ( 0.300 -1.008 -0.669) 1.247 5.290 ( -0.664 0.844 0.226) 1.097 5.385 ( -0.020 -0.036 0.378) 0.380 5.654 ( 0.454 -2.182 2.279) 3.188 5.777 ( 1.637 0.279 -1.470) 2.218 13.464 ( -0.017 -0.001 0.084) 0.086 13.840 ( 0.000 -0.017 -0.010) 0.020 ======================= Grid point 300 (129/242) ======================= q-point: (-0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 6.920 -4.951 -13.026) 15.558 1.756 ( -5.881 1.229 4.158) 7.306 1.976 ( -7.560 8.222 -6.550) 12.948 2.336 ( -1.033 -2.584 -0.490) 2.825 2.451 ( 0.943 -4.999 3.137) 5.976 2.738 ( 5.832 -3.892 0.097) 7.013 3.133 ( -6.886 18.369 7.722) 21.082 3.985 ( -3.672 -0.918 -0.528) 3.822 4.354 ( 1.175 -5.674 1.765) 6.057 4.425 ( 2.804 0.170 -0.994) 2.980 4.649 ( 1.754 -3.154 -0.396) 3.630 5.224 ( -1.932 2.257 -0.401) 2.998 5.318 ( 0.852 -1.889 -0.041) 2.073 5.368 ( -0.872 1.016 -0.044) 1.340 5.697 ( -5.983 -2.544 1.451) 6.662 5.767 ( 1.504 -0.469 -2.730) 3.152 13.461 ( -0.484 0.089 0.061) 0.496 13.814 ( -2.860 1.392 -0.019) 3.180 ======================= Grid point 301 (130/242) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -8.612 11.172 2.959) 14.413 1.669 ( -6.679 13.814 -2.367) 15.526 1.880 ( 3.475 -9.016 -16.120) 18.794 2.213 ( -8.633 -0.109 -13.142) 15.724 2.699 ( -1.457 9.420 12.115) 15.415 2.755 ( 3.949 5.965 7.038) 10.035 2.898 ( 3.598 -7.649 4.935) 9.788 3.912 ( -7.915 2.611 -0.992) 8.394 4.453 ( 2.209 -1.880 1.805) 3.416 4.516 ( 4.477 -7.402 0.194) 8.652 4.742 ( 3.712 -4.809 0.205) 6.078 5.158 ( -1.742 2.897 -0.288) 3.392 5.298 ( -0.650 3.085 -0.170) 3.157 5.397 ( -1.081 -4.389 -0.796) 4.590 5.628 ( -11.922 -0.069 0.664) 11.941 5.814 ( 3.858 -2.457 -4.019) 6.088 13.454 ( -0.602 0.035 0.026) 0.603 13.744 ( -4.921 2.367 -0.043) 5.461 ======================= Grid point 302 (131/242) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -9.381 15.113 -3.620) 18.153 1.352 ( -11.630 13.284 7.219) 19.075 1.886 ( 0.801 4.712 -14.409) 15.181 2.123 ( -8.225 -4.884 -10.331) 14.080 2.332 ( -4.888 18.337 12.033) 22.470 2.893 ( 8.219 -0.469 1.974) 8.466 3.139 ( 3.050 -9.474 5.827) 11.533 3.749 ( -10.102 4.961 -4.133) 11.989 4.535 ( 4.417 -2.857 3.617) 6.384 4.698 ( 5.013 -7.670 0.149) 9.164 4.898 ( 5.748 -6.981 3.943) 9.865 5.095 ( -1.856 2.174 -0.165) 2.863 5.236 ( -2.695 1.771 0.409) 3.251 5.457 ( -1.511 -4.153 -1.569) 4.689 5.524 ( -9.808 0.247 0.996) 9.861 5.869 ( 4.260 -2.152 -5.259) 7.101 13.451 ( -0.346 -0.154 0.014) 0.378 13.649 ( -5.597 2.639 -0.098) 6.189 ======================= Grid point 303 (132/242) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -6.511 14.647 4.415) 16.626 1.056 ( -15.278 11.035 11.191) 21.918 1.664 ( -4.469 10.232 -4.646) 12.093 1.984 ( -0.697 14.956 14.542) 20.872 2.212 ( -4.911 -6.146 -14.507) 16.503 2.951 ( 5.330 2.219 2.979) 6.497 3.265 ( -3.020 -2.315 -0.403) 3.826 3.529 ( -7.530 5.240 -12.862) 15.798 4.663 ( 6.093 -3.700 3.825) 8.090 4.862 ( 4.891 -5.074 0.090) 7.048 5.031 ( 0.554 1.997 1.942) 2.840 5.114 ( -4.493 -6.934 6.836) 10.724 5.213 ( 0.500 -1.844 1.133) 2.221 5.491 ( -1.641 -3.569 4.781) 6.188 5.498 ( -0.680 -2.387 -2.813) 3.751 5.932 ( 7.184 -2.524 -3.980) 8.592 13.453 ( -0.074 -0.282 0.073) 0.301 13.557 ( -4.650 2.171 -0.207) 5.136 ======================= Grid point 304 (133/242) ======================= q-point: (-0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( -7.599 7.411 15.543) 18.822 0.850 ( -6.068 5.622 15.750) 17.790 1.498 ( -2.876 4.226 12.649) 13.642 1.808 ( 3.024 12.569 9.560) 16.078 2.194 ( -5.235 -4.291 -14.066) 15.610 2.924 ( -1.482 5.899 6.402) 8.830 3.177 ( -6.641 2.683 -2.587) 7.615 3.346 ( -0.483 1.494 -25.689) 25.737 4.794 ( 7.309 -2.472 1.550) 7.870 4.928 ( 0.875 1.203 0.715) 1.651 5.023 ( -4.152 -2.610 -0.100) 4.905 5.108 ( -7.445 -0.126 1.580) 7.612 5.286 ( 1.846 -1.159 2.350) 3.205 5.506 ( -0.603 -0.970 -3.831) 3.998 5.684 ( 1.134 -8.264 14.343) 16.592 6.106 ( 17.803 -6.894 -2.366) 19.237 13.456 ( -0.461 -0.044 0.353) 0.583 13.494 ( -1.997 1.010 -0.491) 2.292 ======================= Grid point 306 (134/242) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 15.160 -0.000 10.112) 18.223 1.058 ( 9.421 -0.000 2.907) 9.859 1.742 ( -7.441 0.000 -1.108) 7.523 1.912 ( 12.010 -0.000 2.412) 12.250 2.197 ( 8.201 -0.000 21.880) 23.367 2.829 ( -1.987 0.000 -31.681) 31.743 2.956 ( 5.022 -0.000 6.809) 8.460 3.207 ( 10.056 -0.000 -4.346) 10.955 4.730 ( -8.788 0.000 1.293) 8.883 4.926 ( -4.904 0.000 0.231) 4.909 5.098 ( 8.376 -0.000 0.730) 8.408 5.112 ( 6.620 -0.000 2.218) 6.982 5.379 ( 1.079 -0.000 3.090) 3.273 5.393 ( -4.971 0.000 -3.901) 6.319 5.767 ( -12.182 0.000 10.258) 15.925 6.279 ( -4.340 0.000 -10.174) 11.061 13.474 ( 2.202 -0.000 0.504) 2.259 13.504 ( 2.885 -0.000 -0.673) 2.963 ======================= Grid point 307 (135/242) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 13.335 -3.891 6.604) 15.381 1.201 ( 9.813 -4.134 3.877) 11.332 1.547 ( -4.495 9.216 -7.478) 12.690 2.011 ( 11.681 2.844 0.055) 12.023 2.491 ( 5.086 -10.892 18.543) 22.098 2.755 ( 3.219 -7.651 -23.078) 24.526 2.992 ( 4.202 4.449 4.748) 7.745 3.381 ( 11.751 -8.604 -1.942) 14.693 4.667 ( -7.448 -0.442 0.896) 7.515 4.861 ( -6.351 2.821 1.489) 7.107 5.111 ( 6.537 2.825 0.065) 7.122 5.250 ( 6.373 -3.251 2.140) 7.468 5.306 ( -6.759 1.243 -2.015) 7.162 5.387 ( -0.944 0.784 0.800) 1.465 5.630 ( -7.735 8.051 5.386) 12.396 6.126 ( -3.047 6.110 -8.338) 10.777 13.482 ( 2.599 1.384 0.111) 2.947 13.559 ( 4.604 -2.190 -0.258) 5.105 ======================= Grid point 308 (136/242) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.965 1.092 14.943) 15.014 1.285 ( 2.294 0.172 -10.396) 10.648 1.474 ( 11.490 -5.727 -0.814) 12.864 2.058 ( 14.535 4.771 -0.353) 15.302 2.734 ( 0.298 -14.163 -11.880) 18.488 2.902 ( -0.375 -1.234 0.420) 1.356 2.988 ( 8.531 -1.732 8.823) 12.394 3.630 ( 9.891 -7.865 -0.089) 12.637 4.607 ( -6.790 0.529 -0.336) 6.819 4.723 ( -7.070 5.978 2.262) 9.530 5.109 ( -0.232 10.026 3.535) 10.634 5.147 ( -5.246 -0.111 -6.307) 8.204 5.284 ( -5.317 0.294 2.117) 5.730 5.450 ( 9.891 -2.866 -0.389) 10.306 5.483 ( 0.780 5.940 1.630) 6.208 5.980 ( 1.895 6.059 -4.400) 7.724 13.482 ( 2.950 1.479 -0.017) 3.300 13.650 ( 5.412 -2.735 -0.072) 6.064 ======================= Grid point 309 (137/242) ======================= q-point: ( 0.33 0.08 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.490 2.543 8.934) 9.302 1.415 ( 1.777 -8.746 -1.619) 9.070 1.705 ( 12.201 -5.460 3.805) 13.898 2.115 ( 14.273 3.211 -1.717) 14.730 2.810 ( -3.193 5.746 0.025) 6.573 2.951 ( 2.453 -15.900 -13.005) 20.688 3.132 ( 2.119 0.371 4.802) 5.262 3.823 ( 6.843 -4.735 1.948) 8.546 4.501 ( -7.069 3.696 -0.850) 8.022 4.594 ( -4.240 3.444 1.945) 5.799 4.840 ( -3.361 12.663 0.110) 13.101 5.165 ( 2.363 -1.406 -2.272) 3.567 5.271 ( -1.996 -1.841 0.078) 2.716 5.417 ( -0.188 3.484 1.489) 3.793 5.572 ( 5.765 -1.910 1.312) 6.213 5.904 ( 6.233 5.357 -2.025) 8.464 13.485 ( 3.237 1.405 -0.007) 3.528 13.743 ( 4.704 -2.447 -0.011) 5.302 ======================= Grid point 310 (138/242) ======================= q-point: ( 0.42 0.08 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -0.069 -1.274 6.003) 6.137 1.623 ( 3.947 -11.465 3.321) 12.572 1.904 ( 10.216 -2.907 4.410) 11.500 2.171 ( 8.641 2.301 -2.137) 9.194 2.680 ( -1.975 4.885 -1.271) 5.420 3.037 ( -1.731 9.488 -2.970) 10.091 3.199 ( 2.047 -14.581 -7.824) 16.674 3.931 ( 2.824 -0.888 3.160) 4.330 4.379 ( -4.589 3.613 0.854) 5.903 4.521 ( -1.365 2.694 -0.573) 3.074 4.658 ( 1.035 7.025 1.281) 7.215 5.205 ( 1.871 -1.541 -1.122) 2.671 5.299 ( -1.266 -2.292 -0.260) 2.632 5.366 ( -0.844 1.953 1.252) 2.468 5.630 ( 1.299 -0.249 2.277) 2.633 5.873 ( 6.774 4.570 -1.221) 8.262 13.490 ( 3.157 1.420 0.037) 3.462 13.813 ( 2.647 -1.460 0.001) 3.023 ======================= Grid point 311 (139/242) ======================= q-point: ( 0.50 0.08 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -0.294 -5.961 -3.241) 6.792 1.895 ( 5.877 -9.892 6.869) 13.401 2.027 ( 5.269 -0.114 7.999) 9.579 2.129 ( -2.102 4.268 -3.820) 6.102 2.618 ( 1.953 2.362 -4.669) 5.584 2.813 ( 2.482 10.850 -3.977) 11.820 3.387 ( -0.744 -6.808 -1.161) 6.946 3.942 ( -1.173 1.150 1.961) 2.558 4.307 ( -1.281 1.832 1.594) 2.745 4.469 ( 1.494 2.290 -2.218) 3.521 4.606 ( 2.035 1.866 1.262) 3.036 5.235 ( 0.091 -1.221 -0.274) 1.254 5.286 ( -3.002 0.743 0.108) 3.094 5.377 ( 0.899 -1.549 0.503) 1.860 5.640 ( -1.063 0.084 1.800) 2.091 5.837 ( 2.868 4.178 -1.030) 5.171 13.491 ( 2.726 1.560 0.065) 3.141 13.838 ( -0.197 -0.048 -0.001) 0.202 ======================= Grid point 312 (140/242) ======================= q-point: (-0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -0.403 -11.178 -11.533) 16.066 1.899 ( -4.286 10.866 5.513) 12.916 2.027 ( 1.236 4.549 -5.956) 7.596 2.244 ( 2.651 -11.597 10.464) 15.844 2.464 ( -3.016 7.042 -5.197) 9.257 2.800 ( 13.635 0.884 -1.383) 13.734 3.359 ( -4.828 8.484 5.376) 11.144 3.917 ( -5.144 -1.145 -0.437) 5.288 4.316 ( 1.686 -1.793 1.688) 2.984 4.453 ( 3.480 0.770 -2.251) 4.216 4.629 ( 3.083 -1.195 0.454) 3.338 5.231 ( -2.460 1.017 -0.290) 2.678 5.268 ( -1.835 -2.096 0.251) 2.797 5.396 ( 0.570 0.844 0.308) 1.064 5.620 ( -5.855 0.022 0.630) 5.889 5.780 ( 0.826 2.260 -2.049) 3.160 13.485 ( 2.280 1.674 0.063) 2.830 13.811 ( -3.055 1.376 -0.007) 3.350 ======================= Grid point 313 (141/242) ======================= q-point: (-0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -8.735 -9.643 -9.285) 15.984 1.671 ( -0.033 8.153 -7.544) 11.107 1.858 ( -2.459 11.713 -0.792) 11.994 2.197 ( -1.929 7.341 -10.206) 12.720 2.653 ( 5.564 -13.938 14.494) 20.864 2.919 ( 13.162 -0.159 -1.198) 13.217 3.099 ( -4.904 18.123 9.855) 21.204 3.856 ( -9.834 0.628 -0.668) 9.877 4.404 ( 1.825 -4.677 1.961) 5.389 4.494 ( 6.043 -2.120 -1.709) 6.628 4.707 ( 4.767 -3.405 0.210) 5.862 5.180 ( -2.678 1.509 -0.577) 3.127 5.305 ( -1.558 -3.606 0.093) 3.930 5.358 ( -0.263 3.847 0.222) 3.863 5.526 ( -11.617 0.892 0.719) 11.673 5.775 ( 1.626 -1.771 -5.119) 5.655 13.476 ( 2.161 1.603 0.045) 2.691 13.739 ( -5.129 2.372 -0.023) 5.651 ======================= Grid point 314 (142/242) ======================= q-point: (-0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -10.255 11.853 -1.020) 15.706 1.527 ( -9.810 12.642 1.913) 16.116 1.778 ( 3.197 -9.815 -18.600) 21.272 1.997 ( -0.126 8.413 -12.451) 15.027 2.745 ( -3.631 19.960 14.859) 25.147 3.002 ( 10.037 -5.413 8.370) 14.145 3.044 ( 8.153 -3.475 2.049) 9.097 3.708 ( -12.609 3.692 -1.585) 13.233 4.516 ( 2.055 -4.818 3.304) 6.193 4.628 ( 6.993 -6.491 -0.853) 9.580 4.837 ( 5.505 -5.654 1.212) 7.984 5.131 ( -1.971 1.272 -0.367) 2.374 5.254 ( -4.300 5.138 0.803) 6.748 5.362 ( -1.461 -4.120 -0.260) 4.379 5.435 ( -8.000 -1.055 1.319) 8.177 5.803 ( 0.889 -3.574 -8.465) 9.232 13.471 ( 2.385 1.350 0.042) 2.741 13.642 ( -5.797 2.627 -0.066) 6.365 ======================= Grid point 315 (143/242) ======================= q-point: (-0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -5.031 11.420 2.250) 12.680 1.205 ( -12.801 14.644 11.808) 22.754 1.777 ( 1.656 10.030 -13.231) 16.686 1.886 ( -0.087 -10.737 -21.556) 24.082 2.458 ( 1.031 19.893 19.794) 28.082 3.102 ( 12.123 3.564 -0.061) 12.636 3.201 ( -1.057 -3.267 3.613) 4.984 3.494 ( -10.889 5.587 -6.601) 13.905 4.653 ( 3.773 -5.468 4.738) 8.160 4.814 ( 5.522 -7.420 -0.113) 9.250 4.975 ( -2.911 -3.716 2.557) 5.369 5.095 ( -2.455 0.865 0.749) 2.709 5.183 ( 1.296 -1.218 3.244) 3.700 5.413 ( -0.665 -3.456 1.155) 3.704 5.438 ( -2.201 -3.498 1.219) 4.309 5.845 ( 0.829 -6.226 -10.228) 12.003 13.473 ( 2.525 1.121 0.121) 2.765 13.550 ( -4.717 2.072 -0.186) 5.156 ======================= Grid point 316 (144/242) ======================= q-point: (-0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.524 12.820 13.758) 18.812 0.966 ( -6.515 5.187 17.468) 19.351 1.583 ( 3.447 6.488 -10.318) 12.667 1.943 ( -1.229 -7.531 -19.528) 20.966 2.256 ( 5.073 17.791 22.613) 29.217 3.071 ( -3.945 6.471 2.036) 7.847 3.194 ( 4.601 3.382 -0.572) 5.739 3.277 ( -2.284 5.157 -18.576) 19.414 4.807 ( 4.529 -4.425 4.596) 7.824 4.909 ( -8.151 -2.113 -0.468) 8.433 4.994 ( 4.070 -2.316 2.189) 5.170 5.050 ( -2.763 1.623 0.153) 3.208 5.281 ( 1.493 -2.444 3.369) 4.422 5.458 ( -0.101 -1.631 -3.713) 4.057 5.573 ( -2.154 -10.072 10.412) 14.646 5.986 ( 4.724 -12.746 -8.114) 15.831 13.470 ( -0.158 1.094 0.503) 1.215 13.496 ( 0.222 0.954 -0.604) 1.151 ======================= Grid point 319 (145/242) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 14.448 -0.000 -0.854) 14.473 1.241 ( 9.683 -0.000 -4.320) 10.603 1.587 ( -3.895 0.000 -1.778) 4.282 2.063 ( 1.018 -0.000 -1.733) 2.010 2.615 ( 11.550 -0.000 24.027) 26.659 2.616 ( 10.487 -0.000 -20.638) 23.149 3.156 ( 7.788 -0.000 7.101) 10.539 3.364 ( 11.113 -0.000 -4.508) 11.993 4.606 ( -6.092 0.000 0.743) 6.137 4.842 ( -6.758 0.000 3.340) 7.538 5.171 ( -2.550 0.000 -3.936) 4.689 5.223 ( -7.437 0.000 -1.942) 7.686 5.289 ( 8.038 -0.000 1.568) 8.189 5.388 ( 0.065 -0.000 0.940) 0.943 5.701 ( -0.108 0.000 6.535) 6.536 6.081 ( -5.324 0.000 -11.086) 12.298 13.539 ( 4.357 -0.000 0.504) 4.386 13.570 ( 4.852 -0.000 -0.648) 4.895 ======================= Grid point 320 (146/242) ======================= q-point: ( 0.25 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 5.679 0.853 -13.292) 14.480 1.371 ( 4.932 -2.124 -2.845) 6.077 1.529 ( 5.896 2.457 8.827) 10.896 2.143 ( 1.712 -7.742 -1.826) 8.137 2.604 ( 13.223 2.314 -8.661) 15.976 2.902 ( 8.678 -4.587 11.464) 15.092 3.157 ( 7.738 6.651 4.929) 11.332 3.559 ( 9.282 -9.227 -1.515) 13.175 4.554 ( -5.698 0.287 -0.131) 5.706 4.747 ( -10.485 3.532 3.558) 11.622 5.086 ( -4.021 1.417 -5.500) 6.959 5.163 ( -6.489 -1.479 -1.507) 6.824 5.321 ( 4.579 4.633 2.452) 6.960 5.466 ( 6.916 -3.654 0.832) 7.866 5.654 ( 3.385 9.106 1.666) 9.857 6.001 ( -1.344 -0.755 -7.296) 7.457 13.552 ( 4.845 2.288 0.065) 5.359 13.650 ( 5.410 -2.680 -0.173) 6.040 ======================= Grid point 321 (147/242) ======================= q-point: ( 0.33 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 5.083 -4.097 -7.514) 9.954 1.376 ( -0.317 2.450 9.638) 9.950 1.700 ( 10.202 -6.491 0.571) 12.105 2.289 ( 7.120 -2.684 2.636) 8.053 2.695 ( 8.729 -6.243 -10.152) 14.773 2.934 ( 3.480 7.460 1.215) 8.321 3.205 ( 5.975 1.322 4.967) 7.881 3.781 ( 6.576 -7.507 0.727) 10.006 4.476 ( -6.604 1.863 -1.497) 7.024 4.610 ( -8.127 2.736 2.715) 8.994 4.982 ( -2.025 5.892 -1.996) 6.542 5.156 ( -0.704 -2.406 -1.490) 2.916 5.281 ( 4.360 4.615 0.771) 6.396 5.512 ( -0.120 6.906 1.738) 7.123 5.589 ( 5.366 -2.030 -0.603) 5.769 5.997 ( 4.354 0.918 -3.141) 5.447 13.557 ( 5.128 2.321 -0.012) 5.629 13.743 ( 4.659 -2.416 -0.046) 5.248 ======================= Grid point 322 (148/242) ======================= q-point: ( 0.42 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 0.576 3.049 8.670) 9.208 1.478 ( 3.900 -10.187 5.051) 12.021 1.897 ( 8.227 -6.393 -2.316) 10.673 2.364 ( 8.424 4.957 4.581) 10.794 2.774 ( 0.422 2.901 -2.690) 3.979 2.929 ( 6.049 -8.171 -7.339) 12.538 3.175 ( 3.056 6.437 -2.319) 7.493 3.932 ( 2.798 -3.472 2.204) 4.974 4.377 ( -5.429 1.836 -0.635) 5.766 4.530 ( -4.543 1.311 1.313) 4.908 4.841 ( 2.838 9.042 0.430) 9.486 5.206 ( 3.012 -1.775 -1.006) 3.638 5.262 ( 1.598 0.586 -0.180) 1.711 5.410 ( -2.236 4.122 1.117) 4.821 5.648 ( 2.012 -0.361 1.698) 2.657 5.994 ( 5.118 3.425 -1.902) 6.446 13.563 ( 5.080 2.406 0.005) 5.621 13.812 ( 2.620 -1.419 -0.010) 2.980 ======================= Grid point 323 (149/242) ======================= q-point: ( 0.50 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -1.488 2.744 6.380) 7.103 1.761 ( 3.768 -12.610 9.493) 16.228 2.041 ( 6.241 -3.977 -4.858) 8.852 2.288 ( 0.116 9.973 4.594) 10.980 2.727 ( 7.932 6.269 -2.034) 10.312 2.955 ( -1.529 3.654 -6.676) 7.763 3.217 ( 6.772 -8.354 -3.348) 11.263 3.966 ( -2.068 1.243 2.320) 3.347 4.315 ( -2.988 0.744 0.779) 3.176 4.486 ( -1.886 0.587 -0.707) 2.098 4.740 ( 5.758 7.292 1.225) 9.372 5.231 ( 1.717 0.547 -0.276) 1.823 5.274 ( -1.521 0.409 0.064) 1.576 5.356 ( -0.981 -0.658 0.461) 1.268 5.657 ( 0.046 1.391 1.923) 2.374 5.942 ( 2.028 5.367 -1.337) 5.891 13.564 ( 4.714 2.623 0.033) 5.395 13.836 ( -0.176 0.001 0.001) 0.176 ======================= Grid point 324 (150/242) ======================= q-point: ( 0.58 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -1.873 -1.205 0.013) 2.227 2.044 ( 0.279 3.940 -6.116) 7.280 2.056 ( 3.069 -5.668 6.263) 8.987 2.159 ( -0.013 0.742 8.615) 8.647 2.579 ( -0.702 10.714 -4.178) 11.521 2.951 ( 13.092 1.034 -3.110) 13.496 3.376 ( 1.185 -4.264 0.353) 4.440 3.884 ( -7.029 3.574 1.305) 7.993 4.308 ( -0.353 -1.040 1.561) 1.909 4.472 ( 0.932 -0.377 -2.289) 2.500 4.702 ( 6.761 4.080 1.249) 7.994 5.222 ( -3.426 1.433 -0.284) 3.724 5.235 ( -0.387 -0.173 0.607) 0.741 5.386 ( -0.385 -1.787 -0.351) 1.862 5.615 ( -2.670 3.214 1.339) 4.388 5.841 ( -0.612 5.322 -1.731) 5.630 13.557 ( 4.339 2.817 0.043) 5.174 13.808 ( -2.994 1.454 0.004) 3.329 ======================= Grid point 325 (151/242) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -3.122 -5.799 -6.228) 9.064 1.816 ( -1.729 11.700 -7.535) 14.023 2.033 ( -0.807 8.869 1.156) 8.981 2.266 ( -0.737 4.166 -4.996) 6.547 2.534 ( 3.689 -10.121 14.167) 17.797 3.054 ( 13.754 0.823 -2.751) 14.050 3.353 ( 0.311 8.706 5.239) 10.166 3.759 ( -11.572 0.787 -0.413) 11.606 4.358 ( 0.863 -3.225 1.786) 3.786 4.496 ( 3.137 -1.830 -2.888) 4.640 4.736 ( 7.641 0.299 1.307) 7.758 5.161 ( -4.473 1.030 -1.275) 4.764 5.249 ( -0.656 -1.604 1.031) 2.016 5.392 ( -1.950 -0.389 -0.550) 2.063 5.500 ( -5.810 5.993 1.620) 8.503 5.755 ( -0.411 1.927 -4.351) 4.776 13.546 ( 4.265 2.811 0.042) 5.108 13.735 ( -5.051 2.497 -0.004) 5.635 ======================= Grid point 326 (152/242) ======================= q-point: (-0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -7.820 -3.443 -4.933) 9.866 1.562 ( 1.006 9.087 -15.539) 18.030 1.817 ( -4.207 12.021 3.521) 13.213 2.120 ( 3.557 8.224 -8.915) 12.640 2.870 ( 1.944 -11.817 13.982) 18.409 3.073 ( 2.276 7.975 4.731) 9.548 3.246 ( 13.614 7.598 2.546) 15.797 3.625 ( -14.208 1.285 -0.489) 14.274 4.448 ( 0.508 -5.201 2.368) 5.737 4.570 ( 3.439 -4.761 -2.748) 6.484 4.833 ( 6.919 -2.351 1.917) 7.554 5.090 ( -5.812 0.473 -2.509) 6.348 5.292 ( -0.083 -3.049 0.960) 3.197 5.347 ( -4.192 6.073 2.973) 7.956 5.372 ( -1.503 0.322 -0.186) 1.549 5.714 ( -1.032 -0.976 -8.248) 8.369 13.539 ( 4.457 2.587 0.066) 5.154 13.637 ( -5.677 2.774 -0.050) 6.319 ======================= Grid point 327 (153/242) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -6.252 7.801 -0.465) 10.008 1.381 ( -5.355 8.189 0.543) 9.800 1.659 ( 0.608 0.284 -12.274) 12.292 1.954 ( 6.674 10.378 -11.336) 16.756 2.852 ( -0.569 13.182 13.433) 18.829 3.135 ( 0.184 -3.095 4.900) 5.798 3.311 ( 15.399 3.434 1.116) 15.816 3.451 ( -12.305 3.294 -1.887) 12.878 4.576 ( 0.260 -7.399 3.700) 8.277 4.694 ( 0.783 -7.741 -1.908) 8.011 4.906 ( -7.090 -2.200 3.608) 8.253 5.068 ( 5.687 -2.184 -3.511) 7.031 5.256 ( 0.818 4.445 5.448) 7.079 5.364 ( 1.702 -3.449 0.829) 3.935 5.371 ( -1.708 -1.996 0.782) 2.740 5.690 ( -1.450 -3.613 -11.801) 12.426 13.531 ( -0.118 2.346 0.418) 2.386 13.550 ( 0.103 2.160 -0.432) 2.206 ======================= Grid point 328 (154/242) ======================= q-point: (-0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -2.968 2.366 11.360) 11.977 1.180 ( -1.216 12.922 12.647) 18.122 1.619 ( -0.354 -0.822 -19.052) 19.073 1.814 ( 10.204 4.560 -14.694) 18.461 2.703 ( 4.733 14.288 18.197) 23.615 3.085 ( -9.344 4.002 1.802) 10.323 3.247 ( -2.803 5.845 -12.482) 14.064 3.405 ( 12.374 4.492 1.774) 13.283 4.736 ( -1.258 -7.966 3.743) 8.891 4.784 ( -5.759 -4.340 -0.918) 7.270 4.897 ( -6.549 -5.092 3.469) 8.992 5.163 ( 11.811 1.820 -1.223) 12.013 5.265 ( -0.205 -1.949 5.808) 6.129 5.415 ( -0.697 -1.250 -3.194) 3.500 5.422 ( -4.317 -5.680 3.451) 7.925 5.761 ( 3.569 -10.524 -9.032) 14.320 13.474 ( -2.639 1.098 0.099) 2.860 13.549 ( 4.861 2.081 -0.155) 5.290 ======================= Grid point 332 (155/242) ======================= q-point: ( 0.25 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 4.989 -0.000 -15.701) 16.474 1.292 ( 4.730 -0.000 -10.642) 11.646 1.675 ( 4.484 -0.000 13.768) 14.480 2.026 ( 1.177 -0.000 -1.934) 2.264 2.743 ( 12.515 -0.000 -6.733) 14.211 3.040 ( 12.422 -0.000 16.470) 20.629 3.333 ( 5.383 -0.000 4.340) 6.914 3.518 ( 10.367 -0.000 -4.144) 11.165 4.509 ( -4.970 0.000 -0.414) 4.987 4.674 ( -14.323 0.000 1.868) 14.444 5.064 ( -6.705 0.000 0.307) 6.712 5.076 ( 2.166 -0.000 -4.394) 4.899 5.443 ( 2.666 -0.000 1.250) 2.945 5.485 ( 10.488 -0.000 0.640) 10.508 5.835 ( 7.169 -0.000 3.780) 8.104 5.884 ( -4.421 0.000 -11.002) 11.858 13.636 ( 5.435 -0.000 0.501) 5.459 13.662 ( 5.722 -0.000 -0.610) 5.754 ======================= Grid point 333 (156/242) ======================= q-point: ( 0.33 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 6.103 -0.376 -9.251) 11.089 1.387 ( 2.513 -5.492 -5.814) 8.383 1.747 ( 5.890 1.790 10.471) 12.146 2.155 ( 2.281 -10.552 0.160) 10.797 2.779 ( 8.588 3.299 -4.665) 10.315 3.147 ( 8.826 7.045 6.340) 12.951 3.331 ( 6.533 4.160 2.506) 8.140 3.700 ( 7.746 -8.489 -0.700) 11.514 4.443 ( -5.637 1.713 -1.534) 6.088 4.556 ( -10.331 -0.043 0.779) 10.360 5.018 ( -2.266 0.963 1.151) 2.718 5.109 ( 3.236 -1.631 -0.974) 3.752 5.423 ( 3.498 4.456 0.794) 5.720 5.599 ( 6.227 -1.878 -1.119) 6.599 5.669 ( 0.140 9.953 -2.793) 10.338 5.992 ( 5.018 -4.123 -1.959) 6.783 13.652 ( 5.749 2.550 0.055) 6.290 13.745 ( 4.852 -2.254 -0.144) 5.352 ======================= Grid point 334 (157/242) ======================= q-point: ( 0.42 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 6.261 -7.092 0.101) 9.461 1.453 ( 1.814 -0.838 6.208) 6.521 1.851 ( 5.487 -4.002 1.964) 7.070 2.373 ( 2.306 -10.118 0.564) 10.392 2.738 ( 1.168 3.306 -4.615) 5.795 3.094 ( 10.314 9.219 1.084) 13.876 3.308 ( 5.939 5.364 -1.871) 8.218 3.885 ( 3.365 -5.753 1.108) 6.756 4.353 ( -4.764 1.590 -1.332) 5.196 4.493 ( -6.255 -0.486 0.566) 6.299 4.978 ( 0.863 3.916 1.835) 4.410 5.181 ( 3.919 -2.698 0.594) 4.795 5.366 ( 4.041 5.546 -0.655) 6.893 5.481 ( -2.449 6.682 -2.574) 7.568 5.683 ( 4.838 0.277 2.619) 5.508 6.060 ( 4.276 0.323 -2.126) 4.786 13.659 ( 5.719 2.673 -0.002) 6.313 13.812 ( 2.811 -1.297 -0.049) 3.096 ======================= Grid point 335 (158/242) ======================= q-point: ( 0.50 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 0.877 4.263 7.487) 8.660 1.634 ( 3.585 -10.436 10.657) 15.340 1.983 ( 4.486 -5.601 -3.234) 7.871 2.446 ( -0.003 5.542 -0.506) 5.565 2.751 ( -0.116 -9.314 -3.858) 10.082 2.983 ( 2.685 10.663 -3.357) 11.497 3.300 ( 13.781 3.524 -1.094) 14.266 3.958 ( -2.135 -1.040 1.355) 2.734 4.298 ( -2.800 0.378 -0.040) 2.826 4.456 ( -3.954 -0.589 -0.396) 4.018 4.917 ( 3.448 6.031 2.108) 7.260 5.258 ( 2.519 -1.133 0.188) 2.769 5.312 ( 3.794 4.193 -0.898) 5.726 5.356 ( -3.361 3.092 -0.201) 4.571 5.711 ( 2.900 2.112 2.641) 4.454 6.035 ( 1.120 4.168 -1.884) 4.709 13.661 ( 5.410 2.912 0.004) 6.144 13.836 ( 0.065 0.116 -0.011) 0.134 ======================= Grid point 336 (159/242) ======================= q-point: ( 0.58 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.376 6.428 8.388) 10.574 1.912 ( 0.674 -12.379 12.181) 17.380 2.073 ( 3.929 -1.878 -7.326) 8.523 2.283 ( -1.583 9.125 0.639) 9.283 2.759 ( -2.526 11.075 -3.969) 12.033 2.936 ( 4.605 -8.809 -3.821) 10.649 3.399 ( 13.755 0.753 0.434) 13.782 3.895 ( -7.598 3.710 1.381) 8.567 4.289 ( -0.898 -0.977 1.252) 1.825 4.441 ( -1.648 -1.329 -1.608) 2.659 4.862 ( 5.307 5.554 2.047) 7.950 5.220 ( -3.881 2.499 -1.148) 4.756 5.269 ( 2.196 2.866 0.311) 3.624 5.351 ( 0.442 -1.274 -0.354) 1.394 5.684 ( 0.811 4.329 2.514) 5.071 5.928 ( -1.458 6.247 -1.883) 6.685 13.655 ( 5.106 3.165 0.014) 6.008 13.809 ( -2.695 1.587 0.010) 3.128 ======================= Grid point 337 (160/242) ======================= q-point: (-0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 0.759 4.701 5.186) 7.041 1.961 ( 0.966 9.512 -11.984) 15.330 2.140 ( -0.781 1.549 4.188) 4.533 2.225 ( -0.377 -5.984 5.624) 8.221 2.567 ( 0.390 5.314 4.615) 7.049 3.089 ( 4.675 -5.829 -5.186) 9.095 3.494 ( 10.737 2.140 1.053) 10.998 3.715 ( -12.176 6.425 1.325) 13.831 4.323 ( 0.092 -2.174 1.933) 2.910 4.458 ( 0.142 -2.402 -2.567) 3.519 4.848 ( 6.236 3.089 2.540) 7.408 5.134 ( -4.704 1.872 -2.518) 5.655 5.251 ( 0.847 1.077 1.433) 1.983 5.357 ( -1.378 -0.206 -1.212) 1.847 5.599 ( -0.634 6.561 2.733) 7.136 5.796 ( -1.302 5.367 -3.207) 6.386 13.645 ( 5.075 3.249 0.025) 6.026 13.736 ( -4.706 2.684 0.013) 5.418 ======================= Grid point 338 (161/242) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 1.244 1.839 1.170) 2.509 1.704 ( 1.425 12.495 -15.032) 19.599 1.999 ( -5.019 10.644 4.084) 12.456 2.238 ( 3.294 4.534 -5.071) 7.558 2.739 ( 1.561 -11.826 15.336) 19.429 3.168 ( 2.784 -1.360 -3.329) 4.548 3.491 ( -8.043 6.446 1.777) 10.459 3.530 ( 4.633 3.438 0.681) 5.810 4.380 ( -0.628 -3.407 2.146) 4.076 4.501 ( 0.636 -3.552 -3.146) 4.787 4.874 ( 0.373 0.811 3.688) 3.794 5.053 ( -1.166 1.149 -3.936) 4.263 5.267 ( 1.242 -1.094 1.728) 2.392 5.334 ( -1.396 0.239 -1.039) 1.757 5.490 ( 1.021 7.004 3.037) 7.702 5.690 ( -0.830 3.222 -5.757) 6.650 13.630 ( -0.660 3.183 0.291) 3.264 13.643 ( 0.618 2.959 -0.252) 3.033 ======================= Grid point 339 (162/242) ======================= q-point: (-0.17 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 0.405 3.574 -1.488) 3.893 1.456 ( 3.220 8.154 -12.347) 15.143 1.775 ( -3.883 11.537 4.224) 12.885 2.138 ( 6.578 8.345 -8.000) 13.301 2.939 ( -5.837 -3.495 8.053) 10.542 3.184 ( 3.018 1.396 2.788) 4.340 3.352 ( -12.054 -0.708 2.146) 12.264 3.532 ( 13.421 5.698 0.423) 14.587 4.456 ( -2.541 -5.898 2.394) 6.854 4.565 ( -0.453 -5.382 -3.048) 6.202 4.815 ( -10.785 0.384 2.480) 11.073 5.086 ( 7.743 -1.819 -2.151) 8.240 5.325 ( 2.019 -1.106 0.735) 2.416 5.333 ( 1.070 -2.251 0.731) 2.597 5.410 ( 3.073 5.824 3.690) 7.548 5.609 ( -0.251 1.163 -8.594) 8.676 13.538 ( -4.557 2.540 0.084) 5.217 13.637 ( 5.703 2.822 -0.054) 6.364 ======================= Grid point 340 (163/242) ======================= q-point: (-0.08 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -0.183 4.662 1.179) 4.812 1.391 ( 4.602 3.230 3.547) 6.647 1.584 ( 0.496 7.652 -4.923) 9.112 1.997 ( 9.112 9.854 -10.768) 17.207 2.907 ( -5.639 1.614 5.753) 8.216 3.131 ( -5.094 5.566 5.369) 9.260 3.272 ( -1.240 4.617 -5.853) 7.557 3.591 ( 12.328 2.769 2.609) 12.902 4.564 ( -5.153 -8.602 2.068) 10.238 4.644 ( -3.212 -5.911 -2.224) 7.086 4.759 ( -8.151 -4.065 3.666) 9.818 5.185 ( 3.706 -3.509 -1.075) 5.216 5.352 ( -1.060 -0.715 0.040) 1.279 5.369 ( 7.271 4.388 3.580) 9.216 5.384 ( -0.417 0.055 -1.617) 1.671 5.624 ( 5.718 -5.883 -5.661) 9.967 13.471 ( -2.448 1.300 0.040) 2.772 13.641 ( 5.824 2.669 -0.039) 6.407 ======================= Grid point 345 (164/242) ======================= q-point: ( 0.33 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 4.476 -0.000 -11.477) 12.319 1.300 ( 5.942 -0.000 -5.226) 7.913 1.897 ( 4.430 -0.000 13.875) 14.565 2.078 ( 3.088 -0.000 2.572) 4.019 2.839 ( 3.608 -0.000 -5.554) 6.623 3.308 ( 4.927 -0.000 3.099) 5.821 3.462 ( 5.887 -0.000 2.865) 6.547 3.677 ( 10.336 -0.000 -2.100) 10.547 4.412 ( -4.498 0.000 -1.725) 4.817 4.456 ( -8.559 0.000 -0.867) 8.603 5.021 ( 0.084 -0.000 3.813) 3.814 5.139 ( 4.995 -0.000 0.447) 5.015 5.482 ( 0.019 -0.000 1.843) 1.843 5.618 ( 2.505 -0.000 -5.478) 6.023 5.770 ( 3.556 -0.000 -2.745) 4.492 5.993 ( 7.293 -0.000 0.418) 7.305 13.737 ( 4.897 -0.000 0.435) 4.916 13.758 ( 5.093 -0.000 -0.537) 5.121 ======================= Grid point 346 (165/242) ======================= q-point: ( 0.42 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 5.239 -5.051 -4.349) 8.478 1.411 ( 5.241 -6.596 -2.012) 8.661 1.932 ( 3.199 4.307 10.784) 12.045 2.226 ( 2.854 -8.851 4.605) 10.377 2.795 ( 0.076 3.644 -5.845) 6.888 3.284 ( 1.644 5.113 -3.495) 6.408 3.473 ( 8.905 5.199 1.571) 10.431 3.819 ( 4.997 -5.453 -0.366) 7.405 4.338 ( -3.662 1.773 -1.707) 4.412 4.414 ( -5.529 -1.790 -0.983) 5.894 5.045 ( 2.101 1.367 4.216) 4.904 5.196 ( 4.532 -1.073 1.565) 4.914 5.460 ( -0.449 2.912 1.629) 3.367 5.552 ( -0.659 4.532 -5.955) 7.513 5.785 ( 7.318 2.764 1.997) 8.074 6.075 ( 4.471 -1.585 -1.641) 5.020 13.753 ( 4.887 2.176 0.056) 5.350 13.817 ( 3.046 -1.141 -0.141) 3.255 ======================= Grid point 347 (166/242) ======================= q-point: ( 0.50 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 2.192 -6.644 0.578) 7.020 1.583 ( 4.248 -6.548 6.013) 9.853 1.946 ( 1.271 0.373 5.317) 5.480 2.429 ( 3.100 -7.517 2.532) 8.516 2.679 ( -1.547 4.079 -5.008) 6.641 3.142 ( -1.004 7.902 -7.161) 10.711 3.498 ( 12.367 3.793 2.212) 13.124 3.909 ( -1.431 -2.619 -0.138) 2.988 4.285 ( -1.712 0.719 -0.687) 1.980 4.393 ( -4.175 -1.567 -1.146) 4.604 5.036 ( 2.068 3.737 3.542) 5.549 5.263 ( 2.657 -1.192 0.615) 2.976 5.391 ( -2.023 4.120 1.205) 4.745 5.440 ( 2.991 6.014 -2.549) 7.184 5.809 ( 5.406 2.868 2.609) 6.653 6.088 ( 0.770 1.956 -2.247) 3.077 13.756 ( 4.631 2.411 0.004) 5.221 13.841 ( 0.323 0.212 -0.052) 0.390 ======================= Grid point 348 (167/242) ======================= q-point: ( 0.58 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 1.377 1.782 6.740) 7.106 1.775 ( -0.139 -8.702 11.603) 14.504 2.002 ( 0.605 -4.604 -2.332) 5.196 2.429 ( 1.533 8.055 -4.288) 9.253 2.706 ( -1.660 -7.377 -0.502) 7.578 2.956 ( 0.457 7.075 -7.092) 10.028 3.574 ( 12.314 2.433 3.160) 12.944 3.879 ( -6.580 1.667 -0.328) 6.796 4.276 ( -0.043 -0.538 0.768) 0.938 4.385 ( -2.513 -1.828 -1.581) 3.487 4.997 ( 2.259 4.522 3.375) 6.078 5.232 ( -2.904 3.533 -2.433) 5.180 5.350 ( 1.074 1.050 1.092) 1.857 5.369 ( 2.692 4.424 -0.314) 5.189 5.797 ( 2.873 4.517 3.005) 6.139 6.007 ( -1.349 5.162 -2.403) 5.851 13.752 ( 4.380 2.659 -0.009) 5.124 13.814 ( -2.395 1.665 -0.003) 2.917 ======================= Grid point 349 (168/242) ======================= q-point: (-0.33 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 2.299 7.427 10.112) 12.756 1.969 ( -1.696 -5.904 -1.173) 6.254 2.076 ( 0.559 -5.581 2.371) 6.090 2.272 ( 0.091 7.371 -0.531) 7.391 2.679 ( -2.559 5.290 0.227) 5.881 2.954 ( 2.661 -6.561 -7.100) 10.027 3.627 ( 0.261 3.067 4.048) 5.086 3.754 ( -0.569 5.312 -1.193) 5.475 4.304 ( 0.737 -1.335 1.888) 2.427 4.399 ( -0.933 -2.466 -2.154) 3.405 4.959 ( 1.444 3.713 3.829) 5.526 5.129 ( -2.210 3.306 -3.411) 5.240 5.306 ( 0.583 3.317 0.937) 3.496 5.352 ( -0.085 0.628 -0.788) 1.011 5.732 ( 0.779 6.236 3.341) 7.117 5.880 ( -0.308 6.436 -2.928) 7.077 13.742 ( -2.252 2.941 0.065) 3.705 13.745 ( 2.249 2.637 -0.047) 3.466 ======================= Grid point 350 (169/242) ======================= q-point: (-0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 4.438 7.621 9.163) 12.717 1.850 ( 2.042 9.674 -16.613) 19.333 2.130 ( -3.550 6.498 4.012) 8.422 2.254 ( 0.018 -4.044 1.995) 4.509 2.666 ( 0.620 -4.041 10.538) 11.304 3.049 ( -0.937 -6.998 -8.901) 11.361 3.459 ( -14.727 5.382 2.450) 15.870 3.741 ( 11.743 5.316 0.316) 12.894 4.343 ( -0.280 -1.427 2.358) 2.771 4.430 ( -0.272 -2.950 -2.727) 4.027 4.893 ( -6.996 3.635 2.399) 8.241 5.077 ( 4.650 1.343 -1.975) 5.227 5.282 ( 0.707 0.476 1.710) 1.910 5.331 ( -0.121 0.643 -1.629) 1.755 5.639 ( 1.040 6.524 2.956) 7.238 5.756 ( 1.455 6.370 -3.483) 7.404 13.644 ( -5.119 3.249 0.068) 6.063 13.737 ( 4.696 2.698 -0.026) 5.416 ======================= Grid point 351 (170/242) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 6.761 7.083 5.512) 11.237 1.600 ( 3.996 11.067 -15.607) 19.545 1.960 ( -3.668 10.328 5.590) 12.303 2.269 ( 4.288 3.386 -4.369) 6.996 2.824 ( -5.764 -6.693 8.552) 12.295 3.079 ( -9.768 -5.265 -6.397) 12.808 3.322 ( -3.188 0.095 5.176) 6.079 3.745 ( 10.696 5.714 -0.125) 12.127 4.368 ( -3.125 -2.095 2.302) 4.411 4.470 ( -0.437 -3.455 -2.970) 4.577 4.757 ( -9.555 2.719 0.952) 9.980 5.124 ( 6.307 -0.394 -0.307) 6.327 5.313 ( 1.044 -1.169 -0.793) 1.757 5.328 ( 1.843 -1.089 1.222) 2.465 5.560 ( 2.139 5.287 2.591) 6.265 5.651 ( 3.379 5.752 -4.156) 7.860 13.545 ( -4.323 2.793 0.080) 5.147 13.735 ( 5.037 2.534 -0.023) 5.639 ======================= Grid point 352 (171/242) ======================= q-point: (-0.08 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 5.423 10.029 -3.190) 11.839 1.488 ( 8.471 2.537 -1.783) 9.021 1.773 ( -1.135 11.169 5.776) 12.625 2.183 ( 6.141 7.860 -8.123) 12.864 2.832 ( -10.816 -1.766 2.831) 11.319 3.059 ( -9.266 -6.078 -2.188) 11.295 3.359 ( 3.341 2.709 1.659) 4.610 3.755 ( 9.241 3.287 1.791) 9.970 4.398 ( -5.427 -5.094 1.973) 7.700 4.516 ( -1.372 -4.337 -2.888) 5.388 4.665 ( -6.796 -0.345 1.850) 7.052 5.179 ( 3.703 -0.564 -0.532) 3.784 5.333 ( 0.526 -1.362 -0.926) 1.729 5.374 ( -0.084 0.101 0.230) 0.265 5.529 ( 3.975 3.160 3.920) 6.415 5.610 ( 8.109 0.777 -3.962) 9.059 13.476 ( -2.214 1.570 0.068) 2.715 13.739 ( 5.128 2.418 -0.014) 5.669 ======================= Grid point 358 (172/242) ======================= q-point: ( 0.42 0.42 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 4.605 -0.000 -5.772) 7.384 1.389 ( 5.649 -0.000 -1.997) 5.991 2.087 ( 1.845 -0.000 13.508) 13.633 2.182 ( 3.523 -0.000 7.885) 8.636 2.794 ( -0.788 0.000 -6.846) 6.891 3.287 ( -2.802 0.000 -9.262) 9.677 3.601 ( 5.250 -0.000 3.334) 6.219 3.813 ( 5.440 -0.000 -1.697) 5.699 4.323 ( -2.755 0.000 -2.253) 3.559 4.341 ( -3.493 0.000 -1.325) 3.736 5.107 ( 2.603 -0.000 5.246) 5.857 5.229 ( 3.325 -0.000 1.389) 3.603 5.486 ( -1.726 0.000 2.622) 3.139 5.573 ( 2.350 -0.000 -4.333) 4.929 5.880 ( 5.330 -0.000 1.292) 5.484 6.090 ( 3.690 -0.000 -1.916) 4.158 13.813 ( 2.811 -0.000 0.350) 2.833 13.830 ( 3.099 -0.000 -0.444) 3.131 ======================= Grid point 359 (173/242) ======================= q-point: ( 0.50 0.42 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 2.270 -5.850 -1.686) 6.498 1.485 ( 3.338 -7.331 -3.221) 8.676 2.075 ( 0.275 6.405 13.244) 14.714 2.359 ( 4.647 -7.241 9.771) 13.019 2.717 ( -1.132 3.712 -7.266) 8.238 3.166 ( -4.855 3.286 -12.013) 13.367 3.644 ( 5.570 1.387 3.514) 6.730 3.857 ( 0.338 -1.673 -1.819) 2.494 4.282 ( -0.889 0.736 -1.325) 1.757 4.326 ( -2.624 -1.430 -1.715) 3.446 5.125 ( 0.890 2.272 4.390) 5.022 5.268 ( 1.723 -0.673 0.381) 1.888 5.452 ( -1.956 3.060 2.733) 4.545 5.555 ( 5.119 4.271 -2.411) 7.089 5.909 ( 3.482 1.839 2.170) 4.496 6.101 ( 0.409 0.345 -2.639) 2.692 13.823 ( 2.403 1.220 0.137) 2.699 13.849 ( 0.578 0.296 -0.217) 0.684 ======================= Grid point 360 (174/242) ======================= q-point: (-0.42 -0.58 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -2.666 -7.871 3.058) 8.855 1.662 ( 2.721 -10.667 -3.275) 11.486 2.021 ( -1.978 5.618 13.133) 14.421 2.542 ( 6.089 1.947 -1.340) 6.532 2.612 ( -1.459 -1.740 1.107) 2.526 2.995 ( -4.328 4.095 -11.437) 12.896 3.690 ( 1.970 0.572 4.500) 4.946 3.847 ( -1.678 0.292 -2.357) 2.908 4.275 ( 0.956 -0.310 0.140) 1.015 4.325 ( -1.631 -1.665 -1.756) 2.918 5.098 ( 0.265 3.451 4.209) 5.450 5.261 ( -0.123 2.199 -2.644) 3.442 5.390 ( -1.573 2.878 2.813) 4.321 5.491 ( 3.696 6.412 -1.490) 7.549 5.899 ( 0.671 3.071 3.191) 4.479 6.056 ( -0.695 2.714 -3.145) 4.212 13.817 ( -0.307 1.402 0.191) 1.448 13.827 ( 0.361 1.717 -0.245) 1.772 ======================= Grid point 361 (175/242) ======================= q-point: (-0.33 -0.58 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -3.107 -5.087 7.249) 9.385 1.841 ( 2.083 -7.523 -2.741) 8.273 1.999 ( -3.640 -0.899 10.847) 11.476 2.410 ( 1.733 8.143 -6.513) 10.571 2.699 ( -0.662 -0.331 1.922) 2.060 2.884 ( 0.476 -0.535 -7.857) 7.890 3.624 ( -13.063 3.381 2.242) 13.679 3.856 ( 7.325 0.787 -0.038) 7.367 4.306 ( 2.016 -0.897 1.488) 2.662 4.341 ( -0.330 -2.119 -1.858) 2.838 5.047 ( -1.503 4.475 3.597) 5.935 5.186 ( 1.952 4.272 -2.774) 5.455 5.348 ( -2.490 1.479 0.638) 2.966 5.394 ( 0.029 5.168 -0.480) 5.190 5.841 ( -1.737 4.565 3.278) 5.882 5.976 ( 1.328 4.826 -3.048) 5.861 13.751 ( -4.357 2.681 0.019) 5.115 13.816 ( 2.424 1.653 -0.040) 2.935 ======================= Grid point 362 (176/242) ======================= q-point: (-0.25 -0.58 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 0.814 3.088 9.982) 10.480 1.888 ( 1.561 1.356 -11.058) 11.250 2.105 ( -3.692 -8.467 7.583) 11.951 2.267 ( 0.015 6.935 -0.250) 6.939 2.680 ( -0.022 0.165 3.346) 3.350 2.904 ( 0.103 -3.430 -7.981) 8.687 3.407 ( -17.406 4.461 0.609) 17.979 3.908 ( 8.167 2.349 0.873) 8.543 4.346 ( 1.404 -0.508 2.082) 2.562 4.371 ( 0.371 -2.062 -1.986) 2.887 4.921 ( -6.768 6.333 0.816) 9.305 5.157 ( 5.886 2.412 0.101) 6.362 5.299 ( -1.530 0.899 -0.003) 1.775 5.334 ( -1.084 1.245 -0.313) 1.680 5.751 ( -1.198 5.190 1.899) 5.655 5.884 ( 2.615 6.180 -1.927) 6.982 13.654 ( -5.107 3.188 0.046) 6.020 13.810 ( 2.691 1.590 -0.029) 3.125 ======================= Grid point 363 (177/242) ======================= q-point: (-0.17 -0.58 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 4.712 5.616 9.843) 12.273 1.740 ( 4.295 9.180 -16.982) 19.776 2.124 ( -0.953 8.000 4.643) 9.299 2.257 ( -1.683 -5.653 0.783) 5.950 2.723 ( -3.882 -2.421 4.801) 6.632 2.892 ( -7.622 -1.833 -6.690) 10.306 3.258 ( -8.358 -3.824 2.300) 9.474 3.921 ( 7.252 4.449 0.137) 8.509 4.351 ( -1.479 1.314 2.385) 3.099 4.404 ( 0.251 -2.594 -2.312) 3.483 4.748 ( -7.446 4.954 -0.074) 8.944 5.187 ( 5.810 1.140 0.749) 5.968 5.295 ( -0.204 -0.846 -1.763) 1.966 5.329 ( 0.803 -1.068 1.829) 2.266 5.662 ( 0.090 4.922 0.972) 5.018 5.793 ( 3.495 6.325 -1.203) 7.325 13.556 ( -4.368 2.830 0.076) 5.205 13.809 ( 2.982 1.477 -0.024) 3.328 ======================= Grid point 364 (178/242) ======================= q-point: (-0.08 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 7.087 12.683 -9.514) 17.367 1.617 ( 7.360 2.535 2.971) 8.333 1.984 ( -0.251 10.050 7.089) 12.301 2.281 ( 0.783 1.970 -5.166) 5.584 2.710 ( -10.232 -2.197 2.636) 10.792 2.823 ( -8.766 -5.914 -6.557) 12.443 3.370 ( 0.293 -6.171 4.776) 7.808 3.896 ( 5.878 4.538 -0.103) 7.426 4.317 ( -4.034 -0.200 1.974) 4.495 4.439 ( 0.001 -2.501 -2.309) 3.404 4.635 ( -4.216 1.920 0.379) 4.648 5.218 ( 3.908 0.860 0.164) 4.005 5.304 ( -0.097 -1.444 -1.470) 2.063 5.376 ( 0.690 -0.913 1.522) 1.904 5.603 ( 1.634 2.776 2.037) 3.811 5.727 ( 5.300 4.373 -1.405) 7.014 13.484 ( -2.320 1.671 0.089) 2.861 13.811 ( 3.048 1.412 -0.014) 3.360 ======================= Grid point 371 (179/242) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 2.252 -0.000 -1.520) 2.717 1.404 ( -0.587 0.000 -5.922) 5.951 2.221 ( -1.067 0.000 13.394) 13.436 2.385 ( 6.455 -0.000 15.323) 16.628 2.704 ( -0.818 0.000 -8.497) 8.537 3.070 ( -7.430 0.000 -14.706) 16.476 3.695 ( 1.027 -0.000 3.623) 3.765 3.837 ( -0.367 0.000 -2.607) 2.633 4.279 ( 0.145 -0.000 -1.619) 1.626 4.287 ( -0.977 0.000 -1.485) 1.778 5.163 ( -1.272 0.000 4.329) 4.512 5.279 ( 1.404 -0.000 0.089) 1.406 5.472 ( -2.943 0.000 3.033) 4.226 5.648 ( 7.931 -0.000 -2.946) 8.461 5.951 ( 0.219 -0.000 2.607) 2.616 6.083 ( -2.006 0.000 -2.942) 3.561 13.841 ( -0.194 0.000 0.304) 0.361 13.858 ( 0.276 -0.000 -0.400) 0.486 ======================= Grid point 372 (180/242) ======================= q-point: (-0.42 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -4.199 -3.723 0.937) 5.689 1.456 ( -0.281 -10.049 -6.795) 12.134 2.199 ( -1.345 6.755 14.800) 16.324 2.569 ( 0.946 -4.123 10.948) 11.737 2.636 ( 5.250 2.878 -6.461) 8.808 2.917 ( -7.946 0.686 -13.874) 16.003 3.698 ( -4.435 1.137 3.069) 5.511 3.824 ( -0.369 -1.516 -2.151) 2.657 4.281 ( 1.526 -0.399 -0.456) 1.642 4.288 ( 0.489 -0.807 -1.447) 1.728 5.156 ( -1.439 1.422 4.182) 4.646 5.280 ( 0.671 0.905 -1.407) 1.803 5.431 ( -3.576 2.487 2.576) 5.060 5.639 ( 5.230 6.335 -3.644) 8.987 5.944 ( -2.238 1.360 3.424) 4.311 6.046 ( -2.918 -0.509 -3.267) 4.410 13.822 ( -2.541 1.219 0.142) 2.822 13.850 ( -0.298 0.299 -0.237) 0.484 ======================= Grid point 373 (181/242) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -8.004 -9.929 4.662) 13.579 1.636 ( -0.433 -12.697 -6.309) 14.185 2.131 ( -1.042 7.328 14.958) 16.690 2.497 ( -0.924 4.420 -7.651) 8.884 2.701 ( -1.517 0.455 -2.981) 3.376 2.838 ( 1.362 -1.645 -0.616) 2.223 3.572 ( -13.287 4.422 0.426) 14.010 3.881 ( 2.524 -3.314 0.524) 4.199 4.300 ( 0.814 -1.062 -1.312) 1.874 4.327 ( 3.903 -1.244 0.950) 4.205 5.123 ( -1.274 3.506 2.687) 4.597 5.251 ( 1.681 2.026 -1.922) 3.259 5.356 ( -4.383 2.682 1.623) 5.389 5.504 ( -0.947 8.246 -2.444) 8.652 5.897 ( -2.648 2.866 2.438) 4.601 6.015 ( -1.359 0.603 -2.724) 3.103 13.756 ( -4.609 2.424 0.013) 5.208 13.842 ( -0.247 0.206 -0.086) 0.333 ======================= Grid point 374 (182/242) ======================= q-point: (-0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -6.155 -10.696 6.029) 13.734 1.801 ( -1.911 -10.040 -5.061) 11.405 2.072 ( -0.718 5.038 9.055) 10.388 2.383 ( 1.587 5.378 -3.550) 6.637 2.653 ( -3.412 -2.731 -4.250) 6.096 2.873 ( 2.138 1.564 0.242) 2.660 3.326 ( -18.542 6.047 -1.004) 19.529 3.964 ( 2.865 -2.324 1.209) 3.882 4.326 ( 1.276 -1.562 -1.366) 2.436 4.390 ( 4.467 -0.082 1.931) 4.867 5.002 ( -4.456 8.066 -0.133) 9.216 5.244 ( 3.642 1.259 0.329) 3.868 5.285 ( -3.861 0.853 -0.004) 3.954 5.367 ( -1.348 4.255 -0.497) 4.491 5.825 ( -1.348 3.936 0.754) 4.228 5.966 ( -1.172 2.600 -1.410) 3.181 13.661 ( -5.387 2.934 0.015) 6.134 13.837 ( -0.039 0.114 -0.047) 0.130 ======================= Grid point 375 (183/242) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -3.316 -4.430 3.521) 6.558 1.862 ( 4.212 3.429 -7.347) 9.136 2.069 ( -4.962 -6.982 1.305) 8.664 2.298 ( 2.512 6.896 3.558) 8.156 2.695 ( -2.443 -1.600 1.685) 3.372 2.828 ( -1.341 2.188 -4.110) 4.845 3.079 ( -17.399 -1.740 -0.327) 17.489 4.012 ( 2.438 0.300 0.589) 2.526 4.363 ( 1.528 -1.813 -1.426) 2.766 4.407 ( 2.001 3.174 2.324) 4.414 4.798 ( -5.951 7.790 -0.555) 9.819 5.256 ( 0.098 -0.404 -0.599) 0.729 5.267 ( 1.337 0.289 -0.341) 1.409 5.332 ( 1.718 0.385 1.348) 2.218 5.748 ( 0.114 4.259 0.293) 4.271 5.891 ( -1.298 3.800 -0.751) 4.085 13.563 ( -4.718 2.644 0.046) 5.409 13.837 ( 0.184 0.015 -0.031) 0.187 ======================= Grid point 376 (184/242) ======================= q-point: (-0.08 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 3.212 0.832 -6.577) 7.367 1.742 ( 4.854 7.866 -1.421) 9.351 2.170 ( -4.159 -6.311 -3.201) 8.208 2.210 ( 0.802 7.745 7.829) 11.042 2.598 ( -9.155 0.794 -2.525) 9.530 2.729 ( -2.882 3.572 -3.635) 5.855 3.183 ( -5.328 -14.867 5.296) 16.657 4.004 ( 1.907 2.852 -0.216) 3.438 4.340 ( -1.373 4.635 1.820) 5.166 4.401 ( 1.176 -1.516 -1.150) 2.237 4.655 ( -2.253 3.762 -0.477) 4.411 5.262 ( -1.391 -1.626 -1.248) 2.477 5.277 ( 3.372 1.329 0.299) 3.637 5.367 ( 0.804 -1.351 1.162) 1.955 5.687 ( 1.599 3.842 1.193) 4.329 5.811 ( -0.863 3.208 -1.060) 3.487 13.491 ( -2.753 1.571 0.076) 3.170 13.839 ( 0.198 -0.020 -0.020) 0.200 ======================= Grid point 384 (185/242) ======================= q-point: (-0.42 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -3.119 0.000 1.025) 3.283 1.263 ( -7.038 0.000 -7.703) 10.434 2.319 ( -1.302 0.000 12.293) 12.362 2.538 ( -5.331 0.000 -0.832) 5.396 2.747 ( 12.705 -0.000 8.201) 15.122 2.763 ( -10.821 0.000 -13.742) 17.491 3.698 ( -4.459 0.000 3.445) 5.635 3.759 ( -4.636 0.000 -3.327) 5.706 4.286 ( 2.361 -0.000 -0.814) 2.498 4.295 ( 2.497 -0.000 -0.341) 2.521 5.169 ( -1.894 0.000 3.933) 4.365 5.286 ( 0.227 -0.000 -1.841) 1.855 5.429 ( -4.267 0.000 2.344) 4.869 5.731 ( 4.264 -0.000 -6.237) 7.555 5.950 ( -2.813 0.000 3.721) 4.664 5.965 ( -7.565 0.000 -2.707) 8.035 13.812 ( -3.188 0.000 0.319) 3.204 13.832 ( -2.583 0.000 -0.440) 2.621 ======================= Grid point 385 (186/242) ======================= q-point: (-0.33 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -9.598 -4.106 0.761) 10.467 1.360 ( -5.116 -12.175 -3.871) 13.762 2.306 ( -0.948 5.676 9.955) 11.499 2.475 ( -4.758 -0.184 -4.798) 6.760 2.597 ( -11.308 -0.260 -10.934) 15.732 2.916 ( 10.970 0.228 10.119) 14.926 3.558 ( -10.670 6.658 -0.374) 12.583 3.795 ( -2.751 -6.330 0.173) 6.904 4.303 ( 2.721 0.322 -0.655) 2.818 4.347 ( 4.915 -1.789 0.911) 5.309 5.162 ( -1.331 1.183 2.159) 2.798 5.269 ( -0.093 0.318 -2.628) 2.649 5.377 ( -4.010 2.817 2.395) 5.454 5.619 ( -3.661 8.323 -4.087) 9.969 5.918 ( -1.792 -0.288 -3.542) 3.980 5.944 ( -5.915 -2.102 2.430) 6.731 13.753 ( -4.924 2.162 0.056) 5.378 13.818 ( -2.887 -1.130 -0.173) 3.105 ======================= Grid point 386 (187/242) ======================= q-point: (-0.25 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -7.750 -13.219 6.092) 16.490 1.519 ( -7.107 -13.700 -3.932) 15.927 2.212 ( -1.160 6.417 1.207) 6.632 2.426 ( -3.753 -0.260 -1.140) 3.931 2.491 ( -8.095 -3.389 -4.961) 10.081 2.993 ( 6.468 4.980 6.187) 10.243 3.294 ( -15.213 8.871 -2.075) 17.732 3.897 ( -1.488 -6.430 1.097) 6.690 4.323 ( 2.849 -0.193 -0.524) 2.904 4.440 ( 6.542 -1.332 2.006) 6.971 5.096 ( -2.243 5.701 -1.595) 6.331 5.259 ( -1.382 -0.410 -1.889) 2.376 5.284 ( -3.798 3.916 2.167) 5.869 5.439 ( -2.281 4.987 -0.593) 5.516 5.873 ( -0.068 2.460 -3.259) 4.084 5.933 ( -6.555 -1.698 1.161) 6.870 13.659 ( -5.701 2.679 -0.005) 6.299 13.813 ( -2.730 -1.301 -0.082) 3.025 ======================= Grid point 387 (188/242) ======================= q-point: (-0.17 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -5.192 -11.198 4.361) 13.091 1.676 ( -7.992 -13.935 -2.200) 16.214 2.086 ( 0.595 5.847 -6.213) 8.553 2.416 ( -0.212 0.233 3.582) 3.595 2.537 ( -5.712 -10.539 0.579) 12.001 2.912 ( -1.623 9.878 -2.473) 10.311 2.984 ( -12.863 7.919 1.402) 15.170 3.983 ( -1.616 -4.085 0.595) 4.433 4.357 ( 3.021 -0.703 -0.260) 3.113 4.504 ( 5.367 2.235 2.241) 6.231 4.900 ( -5.261 9.794 -1.243) 11.187 5.215 ( -3.545 -0.273 -0.643) 3.614 5.260 ( -0.588 -1.267 -0.948) 1.688 5.402 ( 3.899 2.204 1.235) 4.646 5.812 ( 0.786 2.868 -2.441) 3.847 5.888 ( -6.947 0.340 0.818) 7.003 13.563 ( -5.073 2.415 0.003) 5.619 13.813 ( -2.569 -1.407 -0.048) 2.930 ======================= Grid point 388 (189/242) ======================= q-point: (-0.08 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -3.682 -7.305 2.509) 8.557 1.819 ( -3.632 -7.999 -5.134) 10.176 1.971 ( -0.579 2.043 -9.148) 9.391 2.406 ( 0.901 4.171 3.432) 5.476 2.598 ( -3.908 10.042 -2.909) 11.161 2.773 ( -4.439 -7.668 1.417) 8.973 2.858 ( -6.475 -5.180 5.848) 10.147 4.012 ( -2.610 -1.374 -0.135) 2.953 4.396 ( 2.853 -0.604 -0.216) 2.925 4.461 ( 1.460 7.133 1.995) 7.550 4.719 ( -1.309 5.701 -0.786) 5.902 5.204 ( -2.571 -2.104 -0.812) 3.421 5.295 ( 0.936 -2.114 -0.195) 2.320 5.393 ( 2.129 2.772 0.244) 3.504 5.769 ( 2.047 3.156 -0.136) 3.764 5.809 ( -6.768 0.998 -0.937) 6.906 13.490 ( -3.175 1.422 0.035) 3.479 13.814 ( -2.622 -1.430 -0.031) 2.987 ======================= Grid point 397 (190/242) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -11.442 0.000 -5.156) 12.550 1.154 ( -9.087 0.000 2.363) 9.389 2.362 ( -7.446 0.000 -7.479) 10.554 2.373 ( -6.962 0.000 -7.284) 10.076 2.464 ( -8.697 0.000 8.689) 12.293 3.086 ( 12.172 -0.000 9.916) 15.699 3.599 ( -9.259 0.000 2.747) 9.658 3.624 ( -5.854 0.000 -3.756) 6.955 4.360 ( 5.937 -0.000 -0.019) 5.937 4.362 ( 4.256 -0.000 1.651) 4.565 5.172 ( -0.907 0.000 1.554) 1.799 5.240 ( -1.784 0.000 -4.886) 5.202 5.390 ( -2.337 0.000 3.524) 4.228 5.661 ( -5.348 0.000 -4.613) 7.062 5.773 ( -10.739 0.000 -1.357) 10.824 5.939 ( -0.660 0.000 -0.020) 0.660 13.737 ( -5.250 0.000 0.394) 5.265 13.760 ( -4.599 0.000 -0.527) 4.629 ======================= Grid point 398 (191/242) ======================= q-point: (-0.25 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -9.929 -10.096 3.445) 14.574 1.186 ( -11.099 -11.530 -1.148) 16.046 2.209 ( -13.790 -1.714 -10.368) 17.338 2.255 ( -9.446 1.130 -4.393) 10.478 2.481 ( -1.524 0.220 9.694) 9.816 3.184 ( 6.865 4.212 7.187) 10.795 3.341 ( -10.008 11.242 -2.439) 15.248 3.729 ( -3.881 -9.885 -0.094) 10.620 4.373 ( 4.864 1.911 1.070) 5.334 4.476 ( 7.441 -3.015 2.284) 8.347 5.139 ( -1.202 2.599 -2.351) 3.705 5.215 ( -1.746 -1.049 -3.979) 4.470 5.359 ( -2.246 4.781 3.936) 6.587 5.480 ( -6.583 5.063 -0.765) 8.340 5.769 ( -8.512 -6.061 -2.473) 10.738 5.914 ( -1.239 1.559 -0.762) 2.132 13.653 ( -5.785 2.560 0.046) 6.327 13.746 ( -4.668 -2.272 -0.171) 5.194 ======================= Grid point 399 (192/242) ======================= q-point: (-0.17 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -5.637 -15.415 5.769) 17.398 1.311 ( -11.480 -15.159 -1.822) 19.102 2.100 ( -4.955 -0.607 -12.420) 13.386 2.166 ( -16.624 -8.094 3.746) 18.865 2.500 ( -1.346 0.690 4.977) 5.202 3.019 ( -10.816 11.095 -2.744) 15.736 3.147 ( 5.046 9.478 3.818) 11.396 3.856 ( -3.203 -7.560 -0.818) 8.251 4.396 ( 4.648 1.087 1.421) 4.980 4.594 ( 7.661 -0.158 2.798) 8.157 5.013 ( -4.411 8.085 -2.405) 9.519 5.185 ( -2.758 0.721 -2.192) 3.596 5.240 ( -2.319 1.995 0.878) 3.182 5.458 ( 2.604 -0.370 1.374) 2.967 5.764 ( -7.745 -3.419 -3.308) 9.090 5.865 ( -1.941 1.910 0.601) 2.789 13.557 ( -5.134 2.325 -0.014) 5.636 13.745 ( -4.536 -2.415 -0.094) 5.140 ======================= Grid point 400 (193/242) ======================= q-point: (-0.08 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -7.535 -11.272 1.266) 13.617 1.490 ( -9.042 -15.385 -0.537) 17.853 2.003 ( 0.907 2.162 -12.859) 13.071 2.341 ( -13.548 -22.095 10.634) 28.014 2.426 ( -7.307 4.585 -6.216) 10.633 2.779 ( 1.645 8.304 -0.080) 8.466 3.020 ( 2.706 10.902 5.805) 12.644 3.917 ( -5.409 -4.574 -1.402) 7.221 4.430 ( 4.167 0.649 1.646) 4.527 4.616 ( 4.435 5.999 1.572) 7.624 4.824 ( -0.936 7.437 -0.051) 7.495 5.144 ( -3.047 -0.919 -0.748) 3.270 5.252 ( 0.037 -2.426 -0.217) 2.436 5.467 ( 1.893 2.890 -0.436) 3.483 5.720 ( -9.858 -1.589 -1.138) 10.050 5.830 ( 2.132 1.819 -1.072) 3.000 13.485 ( -3.254 1.391 -0.005) 3.539 13.745 ( -4.640 -2.413 -0.064) 5.231 ======================= Grid point 410 (194/242) ======================= q-point: (-0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -12.792 0.000 2.393) 13.014 0.974 ( -13.116 0.000 3.690) 13.625 1.981 ( -21.891 0.000 -3.280) 22.135 2.161 ( -7.593 0.000 -8.997) 11.773 2.512 ( -2.016 0.000 8.196) 8.440 3.260 ( -7.251 0.000 6.650) 9.839 3.495 ( -4.121 0.000 -3.438) 5.367 3.500 ( 3.279 -0.000 -2.295) 4.002 4.486 ( 7.432 -0.000 -0.125) 7.433 4.502 ( 7.732 -0.000 6.557) 10.138 5.151 ( -0.579 0.000 -4.309) 4.348 5.167 ( -0.064 0.000 -4.307) 4.308 5.397 ( -2.447 0.000 4.333) 4.976 5.496 ( -8.531 0.000 -0.781) 8.567 5.581 ( -8.764 0.000 1.614) 8.912 5.907 ( -1.612 0.000 -2.903) 3.321 13.637 ( -5.826 0.000 0.480) 5.845 13.663 ( -5.162 0.000 -0.626) 5.200 ======================= Grid point 411 (195/242) ======================= q-point: (-0.17 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -10.248 -15.308 2.275) 18.562 0.981 ( -11.209 -11.463 7.343) 17.634 1.809 ( -23.580 -5.514 3.330) 24.444 2.047 ( -7.055 -0.056 -9.027) 11.456 2.513 ( -2.947 0.761 2.793) 4.131 3.092 ( -12.473 8.452 2.920) 15.347 3.351 ( 3.707 6.921 -1.030) 7.918 3.666 ( -0.555 -9.247 -5.561) 10.805 4.501 ( 6.831 3.611 2.607) 8.154 4.669 ( 9.863 -2.377 6.292) 11.938 5.064 ( -3.903 4.555 -5.027) 7.826 5.166 ( 1.403 -0.434 -2.612) 2.996 5.319 ( -4.467 7.812 3.634) 9.705 5.433 ( -1.014 -4.538 0.676) 4.699 5.606 ( -6.891 -4.437 1.579) 8.347 5.867 ( -2.149 0.486 -2.066) 3.021 13.553 ( -4.923 2.353 0.058) 5.457 13.652 ( -5.191 -2.753 -0.218) 5.880 ======================= Grid point 412 (196/242) ======================= q-point: (-0.08 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -11.346 -16.594 -4.503) 20.601 1.194 ( -8.516 -13.131 8.532) 17.825 1.835 ( -14.368 -14.005 2.886) 20.271 1.986 ( -6.805 -6.089 0.660) 9.155 2.425 ( -5.454 4.780 -7.313) 10.300 2.896 ( -2.208 5.218 1.876) 5.968 3.251 ( 2.920 8.303 2.028) 9.033 3.748 ( -5.499 -6.508 -6.317) 10.606 4.517 ( 5.897 2.769 3.361) 7.331 4.766 ( 7.158 4.320 2.871) 8.840 4.932 ( -0.907 3.958 0.826) 4.144 5.143 ( -1.326 4.300 0.482) 4.525 5.224 ( -1.323 -0.135 1.518) 2.018 5.506 ( 1.580 -1.030 -1.494) 2.406 5.587 ( -8.517 -1.530 -0.137) 8.655 5.858 ( 2.256 -0.361 -1.161) 2.563 13.481 ( -2.982 1.483 0.001) 3.331 13.652 ( -5.310 -2.735 -0.146) 5.974 ======================= Grid point 423 (197/242) ======================= q-point: (-0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -8.711 0.000 13.830) 16.345 0.785 ( -12.996 0.000 9.083) 15.855 1.562 ( -26.000 0.000 11.000) 28.231 1.930 ( -7.105 0.000 -10.645) 12.799 2.493 ( -4.299 0.000 -1.111) 4.441 3.073 ( -15.550 0.000 7.473) 17.253 3.395 ( -4.134 0.000 -4.069) 5.801 3.554 ( 6.856 -0.000 -14.142) 15.716 4.617 ( 7.319 -0.000 -0.726) 7.355 4.801 ( 13.394 -0.000 14.405) 19.670 5.058 ( -2.039 0.000 -8.124) 8.376 5.178 ( 3.227 -0.000 -0.172) 3.232 5.315 ( -7.728 0.000 0.635) 7.754 5.392 ( -1.521 0.000 1.516) 2.147 5.562 ( -0.313 0.000 9.715) 9.720 5.828 ( -3.637 0.000 -2.081) 4.191 13.542 ( -4.883 0.000 0.533) 4.912 13.568 ( -4.225 0.000 -0.729) 4.288 ======================= Grid point 424 (198/242) ======================= q-point: (-0.08 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -10.472 -7.836 7.756) 15.206 0.918 ( -9.842 -13.749 11.393) 20.388 1.501 ( -18.717 -10.289 19.604) 28.991 1.844 ( -4.623 -3.008 -8.706) 10.306 2.408 ( -5.572 2.805 -7.729) 9.932 2.941 ( -7.650 2.738 5.513) 9.819 3.333 ( -4.182 0.727 -2.510) 4.931 3.558 ( -0.117 -4.035 -17.142) 17.611 4.650 ( 7.132 3.106 1.344) 7.894 4.943 ( 0.435 6.433 -1.679) 6.663 4.957 ( 6.438 -0.156 7.287) 9.725 5.208 ( 1.360 -0.113 1.401) 1.956 5.254 ( -7.206 3.945 3.771) 9.039 5.446 ( 6.718 -3.041 0.012) 7.374 5.580 ( -1.764 3.057 4.368) 5.616 5.850 ( 4.002 -3.448 1.872) 5.604 13.482 ( -2.738 1.482 0.118) 3.115 13.560 ( -4.405 -2.311 -0.312) 4.984 ======================= Grid point 436 (199/242) ======================= q-point: (-0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -15.052 0.000 12.906) 19.828 0.719 ( -2.151 0.000 18.415) 18.541 1.374 ( -13.358 0.000 32.056) 34.727 1.730 ( -2.031 0.000 -10.798) 10.987 2.340 ( -6.039 0.000 -9.646) 11.380 2.902 ( -11.012 0.000 8.957) 14.194 3.232 ( -7.529 0.000 -5.625) 9.398 3.450 ( 2.369 -0.000 -24.675) 24.789 4.746 ( 7.870 -0.000 -0.682) 7.900 4.931 ( -1.844 0.000 -1.771) 2.557 5.079 ( -1.480 0.000 2.556) 2.953 5.167 ( -7.078 0.000 1.100) 7.163 5.264 ( 2.942 -0.000 0.803) 3.050 5.513 ( 5.291 -0.000 -1.661) 5.546 5.692 ( 0.687 -0.000 14.699) 14.715 5.919 ( 21.709 -0.000 6.527) 22.669 13.476 ( -2.851 0.000 0.552) 2.904 13.502 ( -2.145 0.000 -0.726) 2.265 ======================= Grid point 437 (200/242) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 3.101 -0.000 -10.162) 10.625 0.874 ( -3.101 0.000 10.162) 10.625 1.802 ( -9.420 0.000 -11.607) 14.948 1.802 ( 9.420 -0.000 11.607) 14.948 2.462 ( -2.469 0.000 -36.585) 36.669 2.462 ( 2.469 -0.000 36.585) 36.669 3.019 ( 3.227 -0.000 -6.303) 7.081 3.019 ( -3.227 0.000 6.303) 7.081 4.898 ( -7.868 0.000 0.185) 7.870 4.898 ( 7.868 -0.000 -0.185) 7.870 5.044 ( -3.077 0.000 -1.098) 3.267 5.044 ( 3.077 -0.000 1.098) 3.267 5.395 ( -1.610 0.000 -4.232) 4.528 5.395 ( 1.610 -0.000 4.232) 4.528 6.109 ( 8.047 -0.000 -12.898) 15.202 6.109 ( -8.047 0.000 12.898) 15.202 13.465 ( 0.463 -0.000 -0.709) 0.847 13.465 ( -0.463 0.000 0.709) 0.847 ======================= Grid point 439 (201/242) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 6.164 -7.853 -10.101) 14.202 1.003 ( 5.068 -8.991 3.106) 10.778 1.583 ( -6.228 8.656 -8.645) 13.728 1.862 ( 10.594 9.091 13.782) 19.617 2.385 ( -2.488 -11.756 -32.173) 34.344 2.745 ( 2.989 -9.123 30.140) 31.632 3.013 ( -3.005 -0.745 0.118) 3.098 3.144 ( 10.645 -7.337 -0.595) 12.942 4.818 ( -8.771 0.194 -0.713) 8.802 4.952 ( -1.420 -1.550 -1.295) 2.469 5.008 ( 3.637 3.689 1.288) 5.338 5.110 ( 8.210 -1.288 0.991) 8.369 5.352 ( -2.188 0.753 -3.795) 4.445 5.418 ( 1.121 1.061 4.117) 4.397 5.927 ( -12.721 12.126 -0.546) 17.583 6.037 ( 0.916 6.882 -3.891) 7.959 13.461 ( -0.167 0.255 0.003) 0.305 13.488 ( 2.695 -1.225 -0.018) 2.961 ======================= Grid point 440 (202/242) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 1.992 -7.218 -15.411) 17.134 1.261 ( 8.872 -12.137 -4.321) 15.643 1.441 ( -0.152 1.160 10.293) 10.360 1.841 ( 12.368 11.958 13.499) 21.867 2.488 ( -0.447 -16.462 -25.139) 30.053 2.984 ( -5.174 0.060 0.290) 5.182 3.053 ( 1.685 -8.121 18.711) 20.467 3.405 ( 13.685 -8.703 -0.406) 16.223 4.723 ( -7.213 1.719 -1.978) 7.675 4.857 ( -6.747 5.293 0.444) 8.587 5.041 ( 5.167 0.199 0.793) 5.231 5.222 ( 10.391 -0.487 -1.630) 10.530 5.269 ( -5.815 4.517 -4.841) 8.812 5.418 ( -0.843 1.179 4.546) 4.772 5.566 ( -9.842 10.776 -1.026) 14.630 5.895 ( 2.134 8.178 -1.572) 8.597 13.455 ( -0.042 0.317 -0.031) 0.322 13.554 ( 4.778 -2.230 0.037) 5.273 ======================= Grid point 441 (203/242) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 4.822 -7.771 -3.720) 9.873 1.504 ( 0.665 -8.089 3.645) 8.897 1.578 ( 3.973 -6.717 8.465) 11.514 1.831 ( 16.247 8.387 8.893) 20.332 2.704 ( 2.991 -18.444 -18.926) 26.596 2.914 ( -7.935 1.204 -0.036) 8.026 3.181 ( -1.246 0.767 3.578) 3.866 3.672 ( 11.839 -7.231 2.236) 14.051 4.605 ( -6.006 3.331 -2.790) 7.413 4.690 ( -5.654 7.073 0.834) 9.093 4.956 ( -5.974 13.007 0.096) 14.314 5.120 ( -1.528 -2.799 -3.775) 4.941 5.268 ( 3.085 -0.248 -2.284) 3.847 5.421 ( 1.066 2.480 1.867) 3.282 5.495 ( 5.405 -1.477 3.962) 6.863 5.791 ( 3.508 6.389 1.053) 7.365 13.451 ( 0.311 0.160 -0.018) 0.351 13.647 ( 5.633 -2.687 0.052) 6.241 ======================= Grid point 442 (204/242) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 1.192 -3.887 12.009) 12.679 1.585 ( 3.777 -1.767 8.490) 9.459 1.787 ( 6.104 -9.276 -4.984) 12.172 1.958 ( 12.226 -1.974 7.740) 14.604 2.794 ( -9.962 2.727 -0.449) 10.338 2.997 ( 4.686 -16.664 -11.494) 20.779 3.047 ( -3.544 7.912 -7.934) 11.752 3.872 ( 7.818 -3.425 2.738) 8.963 4.483 ( -5.627 3.642 -0.108) 6.703 4.523 ( -1.886 7.041 -1.347) 7.413 4.730 ( -5.286 6.310 1.596) 8.385 5.162 ( 1.473 -2.518 -0.824) 3.032 5.305 ( 0.384 -2.769 -0.774) 2.900 5.379 ( 0.745 3.419 0.792) 3.588 5.615 ( 7.555 -2.145 2.645) 8.288 5.736 ( 3.668 4.731 1.999) 6.312 13.455 ( 0.584 -0.044 0.006) 0.586 13.743 ( 4.932 -2.401 0.036) 5.486 ======================= Grid point 443 (205/242) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -2.911 3.984 10.021) 11.170 1.808 ( 11.240 -7.063 6.713) 14.876 1.943 ( 2.488 -6.786 -6.626) 9.805 2.148 ( 5.249 -5.249 9.393) 11.973 2.626 ( -9.115 5.061 -5.658) 11.862 2.778 ( -3.664 10.305 -4.927) 11.996 3.298 ( 4.704 -14.041 -7.112) 16.428 3.955 ( 3.176 0.770 2.387) 4.047 4.365 ( -3.078 4.564 1.026) 5.599 4.429 ( -0.502 2.132 -1.597) 2.711 4.631 ( -2.492 2.354 1.302) 3.667 5.218 ( 1.686 -2.041 0.093) 2.649 5.320 ( -0.610 1.727 -0.223) 1.845 5.365 ( 0.695 -1.779 0.163) 1.917 5.693 ( -1.346 0.625 3.754) 4.037 5.724 ( 8.163 1.077 -0.897) 8.282 13.461 ( 0.470 -0.102 0.012) 0.481 13.814 ( 2.861 -1.413 0.016) 3.191 ======================= Grid point 444 (206/242) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -0.000 0.000 0.000) 0.000 1.973 ( -0.000 -0.000 -0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 -0.000 0.000) 0.000 2.462 ( 0.000 0.000 -0.000) 0.000 2.650 ( -0.000 0.000 0.000) 0.000 3.443 ( -0.000 0.000 0.000) 0.000 3.957 ( -0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.406 ( -0.000 0.000 0.000) 0.000 4.603 ( -0.000 0.000 0.000) 0.000 5.250 ( -0.000 0.000 0.000) 0.000 5.293 ( 0.000 -0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 5.682 ( -0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 13.465 ( -0.000 0.000 0.000) 0.000 13.840 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 452 (207/242) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 13.064 -0.000 -12.232) 17.896 0.976 ( 6.729 -0.000 -2.727) 7.261 1.606 ( -2.356 0.000 -2.084) 3.145 2.043 ( -2.557 0.000 -10.996) 11.289 2.151 ( 14.371 -0.000 -12.530) 19.067 2.822 ( 1.713 -0.000 29.855) 29.904 3.098 ( 10.638 -0.000 -5.075) 11.787 3.108 ( 5.660 -0.000 6.536) 8.646 4.740 ( -8.082 0.000 0.080) 8.083 4.921 ( -1.609 0.000 -0.326) 1.642 5.105 ( 5.988 -0.000 -0.259) 5.994 5.157 ( 6.697 -0.000 1.759) 6.924 5.313 ( -3.690 0.000 -3.535) 5.110 5.452 ( -0.807 0.000 3.577) 3.667 5.931 ( -17.924 0.000 4.546) 18.492 6.010 ( -2.245 0.000 -14.813) 14.982 13.486 ( 2.098 -0.000 0.698) 2.211 13.489 ( 2.928 -0.000 -0.718) 3.015 ======================= Grid point 453 (208/242) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 6.023 -1.400 -15.496) 16.685 1.137 ( 10.468 -9.618 -8.047) 16.335 1.557 ( 4.138 4.406 7.383) 9.542 2.071 ( 0.388 -12.082 -15.705) 19.819 2.221 ( 15.213 5.846 0.501) 16.305 2.973 ( 1.299 0.798 8.629) 8.763 3.111 ( 5.541 0.313 14.129) 15.180 3.353 ( 11.478 -10.039 0.242) 15.251 4.667 ( -7.127 0.538 -0.554) 7.168 4.891 ( -2.406 2.946 1.692) 4.163 5.077 ( -0.188 2.695 -3.294) 4.260 5.250 ( -2.957 0.984 -2.144) 3.783 5.294 ( 8.188 -3.668 0.204) 8.974 5.418 ( -7.477 1.483 1.856) 7.845 5.677 ( -6.105 10.953 -2.008) 12.700 5.942 ( -2.729 0.003 -7.371) 7.859 13.484 ( 2.596 1.580 -0.002) 3.039 13.556 ( 4.577 -2.416 0.020) 5.176 ======================= Grid point 454 (209/242) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 6.932 -9.207 -7.461) 13.729 1.364 ( 7.046 -9.874 -6.341) 13.688 1.625 ( 5.196 -0.203 13.573) 14.535 2.194 ( 10.182 6.365 10.965) 16.261 2.327 ( 9.972 -14.269 -20.154) 26.631 2.923 ( -0.715 5.000 -0.358) 5.064 3.217 ( 0.957 0.781 7.587) 7.687 3.638 ( 10.363 -9.455 2.315) 14.218 4.577 ( -6.729 1.858 -2.260) 7.338 4.770 ( -5.175 6.567 1.858) 8.565 5.013 ( -5.956 1.490 -5.974) 8.566 5.149 ( -0.310 5.879 0.306) 5.896 5.281 ( -1.219 2.797 -2.759) 4.113 5.459 ( 3.710 -2.463 2.317) 5.020 5.546 ( 3.009 2.073 3.234) 4.880 5.890 ( 1.733 2.426 -3.608) 4.680 13.481 ( 2.955 1.499 -0.016) 3.313 13.649 ( 5.380 -2.790 0.067) 6.061 ======================= Grid point 455 (210/242) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 7.656 -11.477 4.319) 14.457 1.535 ( 0.332 -7.143 2.647) 7.625 1.747 ( 5.699 -1.997 6.607) 8.950 2.221 ( 14.908 7.939 10.261) 19.763 2.637 ( 7.985 -19.866 -15.662) 26.528 2.801 ( -3.606 5.981 -1.135) 7.075 3.142 ( -2.126 7.564 -3.899) 8.771 3.869 ( 6.953 -5.937 2.574) 9.498 4.471 ( -5.909 1.891 -1.922) 6.495 4.624 ( -3.690 5.973 0.757) 7.062 4.832 ( -2.732 8.953 -0.670) 9.384 5.138 ( 2.919 -1.142 -0.372) 3.157 5.262 ( -0.734 -1.653 -0.809) 1.981 5.447 ( -0.419 3.232 1.326) 3.519 5.642 ( 3.890 -2.516 4.694) 6.595 5.855 ( 5.380 3.548 -2.360) 6.863 13.485 ( 3.248 1.379 -0.002) 3.529 13.744 ( 4.671 -2.451 0.055) 5.275 ======================= Grid point 456 (211/242) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -4.272 1.639 12.187) 13.018 1.754 ( 6.607 -11.914 7.826) 15.711 1.858 ( 6.529 -3.389 -4.827) 8.798 2.284 ( 10.936 4.740 9.793) 15.426 2.639 ( -3.794 6.537 -2.948) 8.113 2.906 ( -2.180 6.501 -8.652) 11.040 3.015 ( 7.578 -14.939 -8.630) 18.844 3.988 ( 2.527 -1.321 2.024) 3.497 4.392 ( -4.313 1.384 0.335) 4.542 4.498 ( -0.515 5.767 -1.465) 5.972 4.693 ( 0.364 5.903 1.654) 6.141 5.194 ( 2.191 -2.074 0.062) 3.018 5.294 ( -0.865 -2.268 -0.136) 2.431 5.388 ( -1.018 2.564 0.736) 2.855 5.699 ( -0.932 0.018 4.045) 4.151 5.841 ( 6.881 3.631 -1.866) 8.000 13.490 ( 3.170 1.395 0.002) 3.464 13.814 ( 2.627 -1.451 0.033) 3.002 ======================= Grid point 457 (212/242) ======================= q-point: ( 0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -5.431 4.791 10.693) 12.914 1.906 ( 1.764 -0.523 -9.414) 9.592 2.047 ( 6.951 -7.240 7.205) 12.355 2.296 ( -2.265 3.018 5.890) 6.995 2.514 ( 4.314 5.363 -1.850) 7.127 2.733 ( 4.234 6.172 -2.908) 8.030 3.312 ( 3.420 -13.095 -5.655) 14.668 3.984 ( -2.033 2.704 1.657) 3.767 4.340 ( -1.050 1.956 1.373) 2.610 4.419 ( 1.171 2.077 -2.332) 3.335 4.635 ( 1.876 2.923 1.338) 3.722 5.240 ( 0.505 -1.369 0.742) 1.637 5.284 ( -2.901 0.886 -0.275) 3.046 5.381 ( 0.455 -1.354 -0.205) 1.443 5.678 ( -2.539 1.525 1.629) 3.380 5.814 ( 2.471 4.029 -1.003) 4.831 13.492 ( 2.740 1.550 -0.011) 3.148 13.838 ( -0.203 -0.035 0.019) 0.207 ======================= Grid point 458 (213/242) ======================= q-point: (-0.42 0.08 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -3.409 1.595 2.877) 4.738 1.789 ( -6.341 5.962 -9.850) 13.144 2.081 ( -0.580 6.691 3.406) 7.530 2.221 ( -0.663 6.924 -4.859) 8.485 2.607 ( 5.425 -9.148 12.651) 16.527 2.762 ( 12.368 -0.113 -2.153) 12.554 3.424 ( -2.024 0.643 0.269) 2.140 3.904 ( -5.433 1.550 -0.707) 5.694 4.342 ( 3.040 -1.061 0.253) 3.229 4.415 ( 1.403 -0.863 -0.659) 1.774 4.636 ( 3.784 0.303 0.201) 3.802 5.224 ( -3.072 1.286 -0.354) 3.349 5.279 ( -1.094 -1.930 0.873) 2.384 5.396 ( 0.316 0.398 -0.390) 0.641 5.629 ( -4.976 0.477 -0.035) 4.999 5.732 ( -1.854 4.373 -1.979) 5.146 13.486 ( 2.298 1.674 -0.026) 2.843 13.811 ( -3.054 1.395 0.007) 3.358 ======================= Grid point 459 (214/242) ======================= q-point: (-0.33 0.08 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -0.565 -2.282 -8.102) 8.436 1.536 ( -11.027 7.278 -5.861) 14.454 1.934 ( 0.063 9.412 -3.454) 10.026 2.020 ( -4.944 11.212 2.027) 12.420 2.878 ( 14.025 -0.658 -0.669) 14.056 2.931 ( 5.810 -11.752 8.962) 15.880 3.284 ( -4.051 11.938 7.184) 14.510 3.819 ( -8.885 0.944 -2.910) 9.397 4.434 ( 4.770 -5.282 -0.457) 7.132 4.469 ( 2.471 -3.311 0.678) 4.187 4.698 ( 6.315 -2.420 -1.120) 6.855 5.172 ( -3.561 0.739 -0.025) 3.637 5.314 ( -1.005 -2.735 0.734) 3.005 5.367 ( 0.460 3.172 0.579) 3.257 5.550 ( -11.233 1.104 1.792) 11.428 5.646 ( -1.093 0.397 -6.553) 6.656 13.477 ( 2.188 1.600 -0.023) 2.711 13.739 ( -5.133 2.402 -0.009) 5.667 ======================= Grid point 460 (215/242) ======================= q-point: (-0.25 0.08 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -1.164 4.163 -6.784) 8.044 1.403 ( -7.593 -6.453 -7.235) 12.314 1.723 ( 0.596 11.882 -7.104) 13.856 1.767 ( -8.022 12.783 6.064) 16.264 2.977 ( 7.881 2.268 0.661) 8.228 3.072 ( 0.582 12.291 9.880) 15.781 3.166 ( 5.281 -3.787 3.023) 7.168 3.656 ( -12.297 4.870 -3.053) 13.574 4.583 ( 3.272 -5.614 2.620) 7.006 4.605 ( 5.900 -8.399 -1.009) 10.313 4.829 ( 7.506 -6.176 -2.251) 9.977 5.145 ( -4.276 -1.433 1.857) 4.877 5.304 ( -0.081 4.702 3.597) 5.920 5.360 ( -0.600 -2.828 0.168) 2.896 5.444 ( -6.485 0.451 -1.151) 6.602 5.626 ( -4.705 -4.497 -6.397) 9.126 13.472 ( 2.442 1.335 0.002) 2.783 13.641 ( -5.834 2.670 -0.026) 6.416 ======================= Grid point 461 (216/242) ======================= q-point: (-0.17 0.08 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 1.223 -0.917 12.963) 13.052 1.417 ( -1.309 0.998 -15.353) 15.441 1.473 ( 3.885 10.883 -12.066) 16.707 1.515 ( -14.233 3.501 8.418) 16.903 2.869 ( 0.599 13.023 18.409) 22.557 3.020 ( 2.529 4.248 -9.944) 11.105 3.185 ( 9.281 6.318 -3.371) 11.722 3.415 ( -14.287 7.042 -0.312) 15.932 4.734 ( 4.903 -5.320 3.032) 7.844 4.795 ( 3.650 -7.866 -1.628) 8.824 4.974 ( 3.584 -3.500 -2.683) 5.683 5.122 ( -11.381 -1.455 2.122) 11.669 5.305 ( 4.330 -0.051 6.782) 8.046 5.380 ( -0.520 -0.500 -3.640) 3.710 5.480 ( 7.110 -7.812 -0.037) 10.563 5.668 ( -8.017 -9.863 -3.298) 13.131 13.474 ( 2.762 1.079 0.028) 2.965 13.547 ( -4.962 2.139 -0.034) 5.404 ======================= Grid point 462 (217/242) ======================= q-point: (-0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 2.098 13.410 -8.872) 16.215 1.164 ( -2.098 13.410 8.872) 16.215 1.526 ( -2.308 -10.182 -15.170) 18.415 1.526 ( 2.308 -10.182 15.170) 18.415 2.770 ( -3.357 11.850 -24.411) 27.342 2.770 ( 3.357 11.850 24.411) 27.342 3.166 ( -10.590 6.790 0.166) 12.581 3.166 ( 10.590 6.790 -0.166) 12.581 4.878 ( -6.823 -3.353 -2.344) 7.956 4.878 ( 6.823 -3.353 2.344) 7.956 5.035 ( -8.446 0.306 -1.056) 8.517 5.035 ( 8.446 0.306 1.056) 8.517 5.367 ( -0.950 -1.177 -4.542) 4.787 5.367 ( 0.950 -1.177 4.542) 4.787 5.792 ( 0.040 -13.923 -9.523) 16.868 5.792 ( -0.040 -13.923 9.523) 16.868 13.482 ( -2.344 1.038 -0.327) 2.584 13.482 ( 2.344 1.038 0.327) 2.584 ======================= Grid point 466 (218/242) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 5.635 -0.000 -15.900) 16.869 1.027 ( 9.525 -0.000 -13.086) 16.185 1.706 ( 6.552 -0.000 10.066) 12.011 1.878 ( 7.545 -0.000 -16.464) 18.110 2.430 ( 13.665 -0.000 2.137) 13.831 3.110 ( 5.590 -0.000 18.188) 19.027 3.265 ( 9.508 -0.000 -1.539) 9.632 3.292 ( 6.154 -0.000 5.778) 8.441 4.610 ( -6.464 0.000 0.049) 6.464 4.922 ( -2.342 0.000 4.786) 5.329 5.045 ( -10.247 0.000 -8.533) 13.335 5.190 ( -6.480 0.000 -1.153) 6.582 5.314 ( 8.875 -0.000 0.691) 8.902 5.403 ( -0.146 0.000 0.306) 0.339 5.795 ( 0.981 -0.000 2.406) 2.598 5.813 ( -3.256 0.000 -13.437) 13.826 13.552 ( 4.258 -0.000 0.732) 4.320 13.555 ( 4.917 -0.000 -0.689) 4.965 ======================= Grid point 467 (219/242) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 8.902 -3.242 -9.415) 13.356 1.197 ( 6.657 -11.483 -11.118) 17.314 1.767 ( 7.025 3.068 10.575) 13.061 2.028 ( 8.809 -11.063 -8.483) 16.491 2.514 ( 13.179 4.326 0.859) 13.897 3.094 ( 6.065 10.742 3.615) 12.855 3.294 ( 2.028 1.915 6.558) 7.127 3.549 ( 8.523 -11.646 2.425) 14.633 4.537 ( -6.488 1.565 -1.251) 6.790 4.788 ( -13.975 3.265 -1.891) 14.475 4.994 ( 3.079 0.741 -0.892) 3.290 5.143 ( -5.276 -1.057 -0.185) 5.385 5.359 ( 2.192 4.904 0.612) 5.407 5.457 ( 7.895 -3.094 -1.582) 8.626 5.644 ( 0.471 5.555 -2.055) 5.941 5.883 ( 2.839 -2.696 -3.244) 5.084 13.553 ( 4.867 2.434 0.010) 5.441 13.649 ( 5.331 -2.847 0.051) 6.044 ======================= Grid point 468 (220/242) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 9.932 -12.326 1.798) 15.932 1.403 ( 4.779 -10.217 -5.616) 12.600 1.838 ( 4.366 1.508 11.820) 12.690 2.286 ( 6.662 -12.957 -5.347) 15.520 2.553 ( 12.654 3.622 -1.828) 13.289 2.957 ( 5.219 11.355 1.796) 12.625 3.238 ( -0.419 6.240 -2.471) 6.725 3.813 ( 6.117 -8.589 2.410) 10.816 4.435 ( -6.095 1.720 -2.118) 6.678 4.637 ( -8.778 1.738 -0.564) 8.967 4.970 ( 2.440 5.832 1.076) 6.413 5.146 ( 0.599 -1.732 0.779) 1.992 5.275 ( 2.980 4.893 -1.487) 5.919 5.487 ( -0.672 1.857 -1.756) 2.643 5.660 ( 3.592 -1.554 5.169) 6.483 5.926 ( 5.808 0.287 -3.582) 6.830 13.557 ( 5.135 2.333 0.002) 5.640 13.743 ( 4.595 -2.455 0.055) 5.210 ======================= Grid point 469 (221/242) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 2.229 -5.948 4.749) 7.931 1.631 ( 7.083 -11.918 4.488) 14.572 1.894 ( 3.713 1.181 6.083) 7.224 2.452 ( 1.763 0.881 1.707) 2.607 2.655 ( 3.392 -9.223 -7.867) 12.588 2.848 ( 10.887 8.183 0.661) 13.636 3.083 ( 3.265 8.120 -5.745) 10.469 3.972 ( 2.215 -3.969 1.423) 4.762 4.363 ( -4.374 0.299 -0.633) 4.430 4.538 ( -5.334 2.220 -0.737) 5.824 4.866 ( 4.189 8.919 1.713) 10.002 5.200 ( 3.819 -0.834 0.479) 3.938 5.255 ( 0.961 -0.718 -0.318) 1.241 5.418 ( -3.240 2.879 -0.276) 4.343 5.720 ( 0.755 0.187 4.650) 4.714 5.943 ( 5.910 2.408 -2.913) 7.015 13.563 ( 5.083 2.392 0.002) 5.617 13.812 ( 2.584 -1.428 0.040) 2.952 ======================= Grid point 470 (222/242) ======================= q-point: ( 0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -3.350 3.772 12.136) 13.143 1.892 ( 4.554 -2.138 -6.342) 8.095 1.972 ( 5.988 -8.664 8.018) 13.237 2.360 ( -5.118 5.510 -0.100) 7.521 2.708 ( 7.457 7.733 0.960) 10.785 2.823 ( 0.422 -0.362 -4.888) 4.920 3.129 ( 13.054 -6.625 -4.285) 15.254 4.005 ( -2.509 0.859 1.235) 2.925 4.336 ( -2.517 -0.597 1.126) 2.821 4.456 ( -1.979 2.262 -2.048) 3.637 4.773 ( 5.753 7.467 1.639) 9.567 5.237 ( 1.996 -0.235 0.739) 2.141 5.271 ( -2.003 0.408 -0.311) 2.067 5.354 ( -1.893 -0.190 -0.646) 2.009 5.712 ( -0.604 2.601 2.927) 3.962 5.908 ( 2.004 4.666 -1.732) 5.365 13.564 ( 4.718 2.612 -0.013) 5.393 13.836 ( -0.188 0.003 0.032) 0.191 ======================= Grid point 471 (223/242) ======================= q-point: ( 0.58 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -4.209 7.323 13.041) 15.537 1.815 ( -0.692 6.216 -12.191) 13.702 2.171 ( 1.076 0.793 2.845) 3.144 2.259 ( -0.375 -0.177 -1.202) 1.271 2.635 ( 2.587 2.322 9.485) 10.102 2.879 ( 11.208 -0.582 -3.710) 11.821 3.333 ( 5.490 -6.907 -3.841) 9.623 3.911 ( -7.366 4.720 1.018) 8.808 4.347 ( -0.122 -1.191 2.102) 2.419 4.416 ( 0.984 0.197 -2.788) 2.963 4.731 ( 7.098 4.530 1.328) 8.524 5.208 ( -4.820 1.517 -1.021) 5.155 5.258 ( 0.283 -0.474 1.560) 1.655 5.367 ( -1.081 -1.793 -1.500) 2.576 5.651 ( -1.665 4.284 1.741) 4.915 5.801 ( -2.066 6.204 -1.744) 6.768 13.557 ( 4.352 2.812 -0.033) 5.182 13.808 ( -2.993 1.465 0.027) 3.332 ======================= Grid point 472 (224/242) ======================= q-point: (-0.33 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -2.640 5.682 7.810) 10.012 1.577 ( -5.145 9.831 -11.912) 16.279 2.082 ( 2.231 7.700 -3.391) 8.705 2.173 ( -3.971 8.381 2.070) 9.502 2.835 ( 5.993 -10.422 11.782) 16.833 2.988 ( 11.795 -1.341 -2.937) 12.229 3.398 ( 1.350 1.868 -1.147) 2.574 3.749 ( -10.741 3.565 -0.427) 11.325 4.398 ( 1.846 -2.894 1.480) 3.738 4.437 ( 1.875 -2.289 -1.945) 3.541 4.759 ( 9.270 1.411 0.713) 9.404 5.133 ( -6.299 0.643 -1.122) 6.431 5.279 ( -0.299 -1.163 1.699) 2.080 5.368 ( -2.649 -1.264 -1.681) 3.382 5.551 ( -3.428 5.614 3.115) 7.279 5.657 ( -2.573 5.225 -4.394) 7.296 13.547 ( 4.298 2.801 -0.038) 5.130 13.735 ( -5.054 2.521 0.019) 5.648 ======================= Grid point 473 (225/242) ======================= q-point: (-0.25 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.889 2.259 -1.960) 3.120 1.322 ( -6.585 6.642 -3.834) 10.108 1.922 ( 4.786 11.164 -7.177) 14.108 1.963 ( -6.434 11.896 6.708) 15.097 3.059 ( 8.563 -2.076 -2.701) 9.216 3.117 ( -0.107 -4.194 7.198) 8.331 3.336 ( 7.541 6.699 3.817) 10.785 3.586 ( -12.868 2.450 -3.220) 13.489 4.500 ( 1.445 -6.056 1.776) 6.475 4.514 ( 2.081 -5.464 -1.757) 6.105 4.853 ( 11.316 -1.088 -0.536) 11.381 5.058 ( -9.630 -0.724 -0.018) 9.657 5.315 ( 0.359 -2.259 1.092) 2.534 5.357 ( -2.862 -1.494 -1.083) 3.405 5.444 ( -1.235 5.409 6.138) 8.274 5.539 ( -2.611 2.533 -7.590) 8.417 13.539 ( 4.574 2.558 -0.019) 5.241 13.636 ( -5.759 2.822 0.005) 6.413 ======================= Grid point 474 (226/242) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( 2.781 -1.997 -8.372) 9.045 1.238 ( -2.781 -1.997 8.372) 9.045 1.711 ( 7.051 13.949 -10.887) 19.048 1.711 ( -7.051 13.949 10.887) 19.048 3.084 ( 3.095 4.699 -7.953) 9.742 3.084 ( -3.095 4.699 7.953) 9.742 3.385 ( -12.309 4.472 -4.039) 13.704 3.385 ( 12.309 4.472 4.039) 13.704 4.645 ( 0.134 -8.345 -2.800) 8.803 4.645 ( -0.134 -8.345 2.800) 8.803 4.988 ( -5.231 -2.473 -1.893) 6.088 4.988 ( 5.231 -2.473 1.893) 6.088 5.361 ( -0.174 -0.368 -1.535) 1.588 5.361 ( 0.174 -0.368 1.535) 1.588 5.452 ( -2.848 -2.331 -9.211) 9.919 5.452 ( 2.848 -2.331 9.211) 9.919 13.540 ( -4.689 2.266 -0.129) 5.209 13.540 ( 4.689 2.266 0.129) 5.209 ======================= Grid point 480 (227/242) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 7.860 -0.000 -13.114) 15.290 1.086 ( 9.497 -0.000 -7.493) 12.097 1.944 ( 6.922 -0.000 11.687) 13.583 1.977 ( 10.654 -0.000 -2.327) 10.905 2.640 ( 9.491 -0.000 -4.329) 10.432 3.334 ( -1.186 0.000 8.891) 8.970 3.417 ( 14.313 -0.000 -3.631) 14.766 3.420 ( 3.629 -0.000 3.829) 5.275 4.494 ( -6.115 0.000 -0.754) 6.161 4.643 ( -14.741 0.000 -5.267) 15.653 5.055 ( 5.279 -0.000 2.979) 6.061 5.094 ( -3.502 0.000 2.532) 4.321 5.469 ( 4.119 -0.000 1.376) 4.342 5.476 ( 7.619 -0.000 -2.036) 7.886 5.671 ( 0.747 -0.000 -7.912) 7.947 5.881 ( 4.965 -0.000 0.878) 5.042 13.648 ( 5.263 -0.000 0.682) 5.307 13.649 ( 5.811 -0.000 -0.626) 5.845 ======================= Grid point 481 (228/242) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 9.014 -9.347 -4.290) 13.675 1.239 ( 8.504 -9.386 -5.810) 13.935 1.986 ( 5.626 3.812 11.165) 13.070 2.172 ( 8.624 -7.269 2.177) 11.487 2.663 ( 5.818 2.124 -6.918) 9.285 3.247 ( 2.592 10.283 3.260) 11.095 3.330 ( 4.932 6.146 -2.837) 8.376 3.709 ( 6.669 -10.464 1.428) 12.490 4.405 ( -5.867 2.152 -1.847) 6.516 4.535 ( -9.520 -2.039 -2.569) 10.069 5.069 ( 1.057 2.351 3.487) 4.336 5.136 ( 3.529 -1.634 3.227) 5.054 5.432 ( 4.401 7.489 -0.794) 8.722 5.494 ( 0.789 1.055 -4.551) 4.738 5.698 ( 5.033 -1.142 3.096) 6.019 5.948 ( 5.859 -1.599 -2.417) 6.536 13.653 ( 5.763 2.648 0.007) 6.342 13.743 ( 4.758 -2.371 0.039) 5.316 ======================= Grid point 482 (229/242) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 5.294 -11.597 -0.713) 12.768 1.493 ( 8.009 -12.477 -0.786) 14.848 2.015 ( 2.766 4.024 12.417) 13.343 2.385 ( 5.596 -7.512 1.100) 9.431 2.608 ( 1.138 2.851 -7.932) 8.505 3.096 ( 0.200 9.029 -2.379) 9.339 3.265 ( 12.468 7.773 -0.487) 14.701 3.903 ( 2.177 -6.410 0.445) 6.785 4.328 ( -3.857 0.610 -0.871) 4.001 4.482 ( -6.944 -1.154 -1.571) 7.212 5.037 ( 2.258 5.043 3.377) 6.476 5.215 ( 3.861 -1.610 2.282) 4.765 5.335 ( 4.870 6.212 -2.310) 8.224 5.438 ( -2.028 3.183 -0.932) 3.887 5.766 ( 3.133 0.426 4.951) 5.874 6.001 ( 5.182 0.230 -3.432) 6.219 13.659 ( 5.716 2.682 0.002) 6.314 13.812 ( 2.759 -1.334 0.036) 3.064 ======================= Grid point 483 (230/242) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 2.445 -4.830 4.832) 7.257 1.778 ( 4.415 -11.818 -0.987) 12.655 2.019 ( 2.827 3.161 9.286) 10.208 2.402 ( -3.506 4.992 -3.554) 7.060 2.658 ( 3.688 -8.650 -3.955) 10.202 2.914 ( -1.682 8.729 -3.054) 9.400 3.300 ( 18.585 5.012 1.044) 19.277 3.975 ( -2.891 -1.828 0.219) 3.428 4.304 ( -2.025 -0.860 0.673) 2.300 4.432 ( -4.595 -0.273 -1.777) 4.934 4.969 ( 4.284 7.177 2.527) 8.732 5.261 ( -0.737 0.142 -0.415) 0.858 5.289 ( 4.006 2.952 -0.792) 5.039 5.356 ( -1.073 2.763 0.329) 2.983 5.783 ( 1.993 2.749 3.703) 5.024 5.987 ( 1.400 3.463 -2.453) 4.469 13.661 ( 5.401 2.909 -0.011) 6.135 13.836 ( 0.045 0.099 0.037) 0.115 ======================= Grid point 484 (231/242) ======================= q-point: ( 0.58 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -0.481 5.064 13.443) 14.373 1.851 ( 0.434 2.894 -11.278) 11.651 2.138 ( 4.039 -6.959 6.137) 10.119 2.272 ( -2.415 3.439 -1.493) 4.460 2.758 ( -1.772 5.702 3.756) 7.054 2.813 ( 2.677 -7.793 -6.964) 10.789 3.407 ( 17.357 2.766 0.379) 17.580 3.914 ( -8.343 2.987 0.334) 8.868 4.324 ( -0.490 -1.860 1.975) 2.757 4.398 ( -1.779 -0.544 -2.364) 3.009 4.907 ( 6.640 6.251 1.880) 9.311 5.184 ( -5.861 2.310 -1.997) 6.609 5.284 ( 2.327 1.517 1.009) 2.955 5.340 ( 0.472 0.271 -0.619) 0.824 5.743 ( 1.267 4.956 2.525) 5.704 5.884 ( -2.348 6.225 -1.850) 6.906 13.655 ( 5.105 3.160 -0.032) 6.004 13.809 ( -2.696 1.583 0.039) 3.127 ======================= Grid point 485 (232/242) ======================= q-point: ( 0.67 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -0.795 9.787 15.374) 18.242 1.658 ( -1.572 9.672 -15.119) 18.016 2.200 ( 2.258 3.965 -0.588) 4.600 2.240 ( -2.034 1.770 0.277) 2.710 2.792 ( 2.906 -5.729 11.724) 13.369 2.926 ( 0.589 -7.883 -9.089) 12.046 3.496 ( 13.641 3.625 -0.873) 14.141 3.737 ( -12.316 5.784 0.647) 13.622 4.372 ( 0.224 -2.335 2.623) 3.519 4.400 ( 0.175 -1.814 -2.820) 3.358 4.901 ( 9.153 3.514 1.849) 9.978 5.078 ( -7.604 1.626 -2.176) 8.074 5.286 ( 1.069 0.666 1.718) 2.131 5.326 ( -1.479 0.180 -1.563) 2.159 5.663 ( 0.740 6.369 2.701) 6.957 5.726 ( -3.013 7.002 -2.688) 8.082 13.645 ( 5.111 3.233 -0.044) 6.048 13.736 ( -4.718 2.699 0.040) 5.436 ======================= Grid point 486 (233/242) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -0.978 9.490 -12.672) 15.862 1.394 ( 0.978 9.490 12.672) 15.862 2.115 ( 4.484 8.304 -6.096) 11.234 2.115 ( -4.484 8.304 6.096) 11.234 3.018 ( 0.452 -7.883 -10.540) 13.170 3.018 ( -0.452 -7.883 10.540) 13.170 3.526 ( -12.032 4.955 0.488) 13.022 3.526 ( 12.032 4.955 -0.488) 13.022 4.434 ( 0.599 -3.387 -3.005) 4.567 4.434 ( -0.599 -3.387 3.005) 4.567 4.962 ( -7.258 1.067 -3.623) 8.182 4.962 ( 7.258 1.067 3.623) 8.182 5.304 ( -1.563 -0.666 -1.693) 2.399 5.304 ( 1.563 -0.666 1.693) 2.399 5.574 ( -0.915 6.057 -4.997) 7.905 5.574 ( 0.915 6.057 4.997) 7.905 13.637 ( -5.341 3.074 -0.013) 6.163 13.637 ( 5.341 3.074 0.013) 6.163 ======================= Grid point 494 (234/242) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 9.129 -0.000 -5.408) 10.610 1.221 ( 9.389 -0.000 -3.315) 9.957 2.169 ( 5.400 -0.000 11.731) 12.914 2.172 ( 7.844 -0.000 7.097) 10.578 2.685 ( 3.325 -0.000 -9.288) 9.865 3.268 ( -5.772 0.000 -6.374) 8.599 3.539 ( 5.560 -0.000 4.140) 6.932 3.642 ( 10.854 -0.000 -1.501) 10.958 4.375 ( -5.365 0.000 -1.420) 5.550 4.414 ( -6.788 0.000 -2.779) 7.335 5.125 ( 1.845 -0.000 5.692) 5.984 5.170 ( 4.207 -0.000 1.540) 4.480 5.487 ( 1.110 -0.000 -5.779) 5.885 5.547 ( 0.917 -0.000 4.750) 4.838 5.755 ( 8.941 -0.000 0.337) 8.947 5.973 ( 5.464 -0.000 -2.041) 5.833 13.747 ( 5.206 -0.000 -0.529) 5.233 13.748 ( 4.706 -0.000 0.564) 4.740 ======================= Grid point 495 (235/242) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 7.342 -9.156 -2.233) 11.947 1.361 ( 6.710 -8.513 -2.583) 11.143 2.191 ( 3.993 4.982 13.133) 14.603 2.358 ( 6.491 -4.782 7.459) 10.984 2.633 ( 1.023 3.024 -9.203) 9.741 3.136 ( -6.360 3.320 -9.746) 12.102 3.523 ( 10.706 6.758 2.640) 12.933 3.807 ( 3.467 -6.604 -0.747) 7.496 4.306 ( -3.265 1.041 -0.987) 3.567 4.380 ( -5.489 -2.193 -1.950) 6.224 5.140 ( 2.414 2.883 4.083) 5.551 5.229 ( 2.825 -1.508 1.131) 3.396 5.446 ( 2.487 3.539 -4.143) 5.990 5.522 ( 0.554 5.012 4.394) 6.689 5.836 ( 6.197 0.430 3.116) 6.950 6.020 ( 4.517 -0.947 -3.476) 5.777 13.753 ( 4.923 2.254 -0.004) 5.414 13.816 ( 2.947 -1.237 0.035) 3.196 ======================= Grid point 496 (236/242) ======================= q-point: ( 0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 5.501 -11.007 0.112) 12.305 1.581 ( 1.796 -12.178 -2.173) 12.500 2.184 ( 2.180 6.037 13.228) 14.704 2.443 ( -0.407 3.964 -4.976) 6.375 2.595 ( 5.178 -2.760 1.391) 6.030 2.968 ( -5.498 4.153 -8.553) 10.983 3.551 ( 14.054 4.388 2.234) 14.892 3.897 ( -2.780 -3.473 -0.850) 4.530 4.280 ( -1.158 -0.447 0.377) 1.297 4.360 ( -4.389 -1.717 -1.848) 5.062 5.114 ( 2.503 4.523 3.216) 6.088 5.251 ( -1.299 0.497 -1.487) 2.036 5.390 ( 4.449 4.206 -1.678) 6.348 5.444 ( 0.417 5.712 2.965) 6.450 5.876 ( 4.347 2.361 3.414) 6.011 6.028 ( 0.903 1.547 -3.032) 3.521 13.756 ( 4.635 2.433 -0.010) 5.235 13.841 ( 0.270 0.167 0.034) 0.319 ======================= Grid point 497 (237/242) ======================= q-point: ( 0.58 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 3.790 -5.968 5.929) 9.226 1.756 ( -2.094 -8.056 -5.805) 10.148 2.170 ( 2.991 3.058 9.614) 10.523 2.298 ( -2.577 4.626 -6.715) 8.551 2.717 ( 4.226 -3.131 1.251) 5.406 2.823 ( -4.055 3.466 -3.795) 6.546 3.631 ( 15.102 3.269 1.629) 15.537 3.865 ( -9.007 0.706 -0.806) 9.071 4.301 ( 0.434 -1.582 1.587) 2.283 4.346 ( -2.636 -1.550 -1.971) 3.638 5.068 ( 4.041 5.210 2.586) 7.082 5.173 ( -4.764 3.349 -2.494) 6.335 5.358 ( 3.118 3.344 -0.322) 4.583 5.378 ( 0.339 3.213 0.968) 3.372 5.865 ( 3.597 4.593 2.581) 6.379 5.950 ( -2.670 4.766 -2.213) 5.894 13.752 ( 4.374 2.668 -0.028) 5.123 13.815 ( -2.416 1.635 0.038) 2.918 ======================= Grid point 498 (238/242) ======================= q-point: ( 0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -0.497 4.921 -14.403) 15.229 1.717 ( 0.497 4.921 14.403) 15.229 2.228 ( 0.518 -1.393 -4.704) 4.933 2.228 ( -0.518 -1.393 4.704) 4.933 2.778 ( 2.316 -2.371 -8.258) 8.899 2.778 ( -2.316 -2.371 8.258) 8.899 3.707 ( -11.789 4.243 -1.935) 12.678 3.707 ( 11.789 4.243 1.935) 12.678 4.350 ( -0.905 -1.920 -2.383) 3.192 4.350 ( 0.905 -1.920 2.383) 3.192 5.047 ( -4.439 3.666 -3.920) 6.965 5.047 ( 4.439 3.666 3.920) 6.965 5.330 ( -0.789 2.010 -1.144) 2.444 5.330 ( 0.789 2.010 1.144) 2.444 5.808 ( -1.538 6.466 -3.589) 7.553 5.808 ( 1.538 6.466 3.589) 7.553 13.743 ( -4.398 2.780 0.040) 5.203 13.743 ( 4.398 2.780 -0.040) 5.203 ======================= Grid point 508 (239/242) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 7.184 -0.000 0.995) 7.253 1.315 ( 4.126 -0.000 -4.374) 6.013 2.358 ( 2.699 -0.000 11.855) 12.159 2.397 ( 7.413 -0.000 9.887) 12.358 2.632 ( 0.734 -0.000 -6.641) 6.682 3.033 ( -8.197 0.000 -14.261) 16.449 3.681 ( 4.876 -0.000 4.029) 6.325 3.765 ( 4.895 -0.000 -2.821) 5.650 4.287 ( -2.704 0.000 -0.957) 2.869 4.309 ( -3.106 0.000 -1.419) 3.414 5.214 ( 1.092 -0.000 4.629) 4.756 5.230 ( 2.628 -0.000 -1.592) 3.073 5.494 ( 4.795 -0.000 -3.451) 5.907 5.586 ( -2.883 0.000 6.712) 7.305 5.915 ( 6.481 -0.000 2.048) 6.797 6.029 ( 3.341 -0.000 -3.636) 4.938 13.820 ( 3.181 -0.000 -0.435) 3.211 13.822 ( 2.663 -0.000 0.461) 2.703 ======================= Grid point 509 (240/242) ======================= q-point: ( 0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 5.605 -7.604 1.645) 9.589 1.389 ( -0.491 -7.956 -3.355) 8.649 2.371 ( 1.920 5.369 12.388) 13.637 2.480 ( 1.604 2.656 -6.801) 7.475 2.638 ( 5.044 -1.091 8.884) 10.274 2.886 ( -7.619 0.079 -13.910) 15.860 3.713 ( 6.998 1.808 2.365) 7.605 3.813 ( -1.658 -2.539 -1.752) 3.503 4.268 ( -0.491 -0.280 0.137) 0.582 4.292 ( -2.429 -1.197 -1.269) 2.990 5.209 ( 1.572 2.444 2.326) 3.722 5.245 ( -0.393 0.419 -1.320) 1.439 5.495 ( 5.446 3.416 -2.949) 7.072 5.544 ( -3.389 4.138 4.940) 7.281 5.965 ( 4.221 1.198 2.904) 5.262 6.033 ( 0.278 0.289 -3.417) 3.441 13.824 ( 2.664 1.370 -0.018) 2.995 13.846 ( 0.250 0.132 0.033) 0.284 ======================= Grid point 510 (241/242) ======================= q-point: ( 0.58 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 0.418 -11.063 -6.681) 12.931 1.528 ( -0.418 -11.063 6.681) 12.931 2.336 ( 1.078 6.381 -14.051) 15.470 2.336 ( -1.078 6.381 14.051) 15.470 2.768 ( -5.589 -0.404 -9.594) 11.111 2.768 ( 5.589 -0.404 9.594) 11.111 3.781 ( -6.328 0.162 -3.321) 7.148 3.781 ( 6.328 0.162 3.321) 7.148 4.291 ( -1.448 -1.353 -1.318) 2.380 4.291 ( 1.448 -1.353 1.318) 2.380 5.188 ( -1.023 3.299 -4.017) 5.298 5.188 ( 1.023 3.299 4.017) 5.298 5.449 ( 2.607 4.626 -2.474) 5.858 5.449 ( -2.607 4.626 2.474) 5.858 5.978 ( -1.770 2.752 -3.924) 5.110 5.978 ( 1.770 2.752 3.924) 5.110 13.821 ( -2.288 1.547 -0.039) 2.763 13.821 ( 2.288 1.547 0.039) 2.763 ======================= Grid point 523 (242/242) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -2.488 0.000 -4.242) 4.917 1.285 ( 2.488 -0.000 4.242) 4.917 2.484 ( 1.622 -0.000 -11.319) 11.434 2.484 ( -1.622 0.000 11.319) 11.434 2.737 ( -6.437 0.000 -16.495) 17.707 2.737 ( 6.437 -0.000 16.495) 17.707 3.771 ( -0.709 0.000 -3.537) 3.608 3.771 ( 0.709 -0.000 3.537) 3.608 4.265 ( -0.631 0.000 -0.333) 0.714 4.265 ( 0.631 -0.000 0.333) 0.714 5.244 ( 1.419 -0.000 -3.103) 3.412 5.244 ( -1.419 0.000 3.103) 3.412 5.562 ( 5.723 -0.000 -4.847) 7.500 5.562 ( -5.723 0.000 4.847) 7.500 6.015 ( -1.424 0.000 -3.343) 3.633 6.015 ( 1.424 -0.000 3.343) 3.633 13.849 ( 0.270 -0.000 -0.409) 0.490 13.849 ( -0.270 0.000 0.409) 0.490 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 357.115 321.804 303.396 -0.000 1.841 -0.000 3/15552 20.0 87.597 97.877 93.086 -0.000 -1.486 -0.000 3/15552 30.0 40.665 48.085 46.040 -0.000 -0.426 -0.000 3/15552 40.0 24.043 28.793 27.847 -0.000 -0.018 -0.000 3/15552 50.0 16.416 19.656 19.164 -0.000 0.111 -0.000 3/15552 60.0 12.318 14.686 14.397 -0.000 0.149 -0.000 3/15552 70.0 9.844 11.673 11.482 -0.000 0.156 -0.000 3/15552 80.0 8.211 9.686 9.546 -0.000 0.151 -0.000 3/15552 90.0 7.059 8.287 8.176 -0.000 0.143 -0.000 3/15552 100.0 6.204 7.251 7.159 -0.000 0.134 -0.000 3/15552 110.0 5.543 6.454 6.373 -0.000 0.126 -0.000 3/15552 120.0 5.017 5.821 5.748 -0.000 0.118 -0.000 3/15552 130.0 4.587 5.306 5.239 -0.000 0.110 -0.000 3/15552 140.0 4.229 4.878 4.815 -0.000 0.104 -0.000 3/15552 150.0 3.926 4.517 4.457 -0.000 0.098 -0.000 3/15552 160.0 3.666 4.207 4.150 -0.000 0.092 -0.000 3/15552 170.0 3.440 3.939 3.884 -0.000 0.087 -0.000 3/15552 180.0 3.242 3.704 3.651 -0.000 0.083 -0.000 3/15552 190.0 3.066 3.496 3.445 -0.000 0.079 -0.000 3/15552 200.0 2.910 3.312 3.261 -0.000 0.075 -0.000 3/15552 210.0 2.769 3.146 3.097 -0.000 0.072 -0.000 3/15552 220.0 2.643 2.997 2.949 -0.000 0.069 -0.000 3/15552 230.0 2.528 2.861 2.814 -0.000 0.066 -0.000 3/15552 240.0 2.423 2.738 2.692 -0.000 0.063 -0.000 3/15552 250.0 2.326 2.625 2.580 -0.000 0.061 -0.000 3/15552 260.0 2.238 2.521 2.477 -0.000 0.058 -0.000 3/15552 270.0 2.156 2.425 2.382 -0.000 0.056 -0.000 3/15552 280.0 2.081 2.337 2.294 -0.000 0.054 -0.000 3/15552 290.0 2.011 2.255 2.212 -0.000 0.053 -0.000 3/15552 300.0 1.945 2.178 2.137 -0.000 0.051 -0.000 3/15552 310.0 1.884 2.107 2.066 -0.000 0.049 -0.000 3/15552 320.0 1.827 2.040 2.000 -0.000 0.048 -0.000 3/15552 330.0 1.774 1.978 1.938 -0.000 0.046 -0.000 3/15552 340.0 1.723 1.919 1.880 -0.000 0.045 -0.000 3/15552 350.0 1.676 1.864 1.825 -0.000 0.044 -0.000 3/15552 360.0 1.631 1.812 1.773 -0.000 0.043 -0.000 3/15552 370.0 1.589 1.763 1.724 -0.000 0.041 -0.000 3/15552 380.0 1.549 1.716 1.678 -0.000 0.040 -0.000 3/15552 390.0 1.511 1.672 1.635 -0.000 0.039 -0.000 3/15552 400.0 1.475 1.630 1.593 -0.000 0.038 -0.000 3/15552 410.0 1.440 1.590 1.554 -0.000 0.038 -0.000 3/15552 420.0 1.408 1.553 1.516 -0.000 0.037 -0.000 3/15552 430.0 1.377 1.517 1.480 -0.000 0.036 -0.000 3/15552 440.0 1.347 1.482 1.446 -0.000 0.035 -0.000 3/15552 450.0 1.319 1.449 1.414 -0.000 0.034 -0.000 3/15552 460.0 1.292 1.418 1.383 -0.000 0.033 -0.000 3/15552 470.0 1.266 1.388 1.353 -0.000 0.033 -0.000 3/15552 480.0 1.241 1.359 1.325 -0.000 0.032 -0.000 3/15552 490.0 1.217 1.332 1.297 -0.000 0.031 -0.000 3/15552 500.0 1.194 1.305 1.271 -0.000 0.031 -0.000 3/15552 510.0 1.172 1.280 1.246 -0.000 0.030 -0.000 3/15552 520.0 1.151 1.255 1.222 -0.000 0.030 -0.000 3/15552 530.0 1.131 1.232 1.199 -0.000 0.029 -0.000 3/15552 540.0 1.111 1.209 1.176 -0.000 0.029 -0.000 3/15552 550.0 1.092 1.188 1.155 -0.000 0.028 -0.000 3/15552 560.0 1.074 1.167 1.134 -0.000 0.028 -0.000 3/15552 570.0 1.057 1.146 1.114 -0.000 0.027 -0.000 3/15552 580.0 1.040 1.127 1.095 -0.000 0.027 -0.000 3/15552 590.0 1.023 1.108 1.076 -0.000 0.026 -0.000 3/15552 600.0 1.007 1.090 1.058 -0.000 0.026 -0.000 3/15552 610.0 0.992 1.072 1.040 -0.000 0.025 -0.000 3/15552 620.0 0.977 1.055 1.024 -0.000 0.025 -0.000 3/15552 630.0 0.963 1.039 1.007 -0.000 0.024 -0.000 3/15552 640.0 0.949 1.023 0.991 -0.000 0.024 -0.000 3/15552 650.0 0.936 1.007 0.976 -0.000 0.024 -0.000 3/15552 660.0 0.923 0.992 0.961 -0.000 0.023 -0.000 3/15552 670.0 0.910 0.977 0.947 -0.000 0.023 -0.000 3/15552 680.0 0.898 0.963 0.933 -0.000 0.023 -0.000 3/15552 690.0 0.886 0.950 0.919 -0.000 0.022 -0.000 3/15552 700.0 0.874 0.936 0.906 -0.000 0.022 -0.000 3/15552 710.0 0.863 0.923 0.893 -0.000 0.022 -0.000 3/15552 720.0 0.852 0.911 0.881 -0.000 0.021 -0.000 3/15552 730.0 0.841 0.898 0.869 -0.000 0.021 -0.000 3/15552 740.0 0.831 0.887 0.857 -0.000 0.021 -0.000 3/15552 750.0 0.821 0.875 0.845 -0.000 0.021 -0.000 3/15552 760.0 0.811 0.864 0.834 -0.000 0.020 -0.000 3/15552 770.0 0.801 0.853 0.823 -0.000 0.020 -0.000 3/15552 780.0 0.792 0.842 0.813 -0.000 0.020 -0.000 3/15552 790.0 0.783 0.831 0.802 -0.000 0.020 -0.000 3/15552 800.0 0.774 0.821 0.792 -0.000 0.019 -0.000 3/15552 810.0 0.766 0.811 0.783 -0.000 0.019 -0.000 3/15552 820.0 0.757 0.802 0.773 -0.000 0.019 -0.000 3/15552 830.0 0.749 0.792 0.764 -0.000 0.019 -0.000 3/15552 840.0 0.741 0.783 0.755 -0.000 0.018 -0.000 3/15552 850.0 0.733 0.774 0.746 -0.000 0.018 -0.000 3/15552 860.0 0.725 0.765 0.737 -0.000 0.018 -0.000 3/15552 870.0 0.718 0.757 0.729 -0.000 0.018 -0.000 3/15552 880.0 0.710 0.748 0.720 -0.000 0.018 -0.000 3/15552 890.0 0.703 0.740 0.712 -0.000 0.017 -0.000 3/15552 900.0 0.696 0.732 0.704 -0.000 0.017 -0.000 3/15552 910.0 0.689 0.724 0.696 -0.000 0.017 -0.000 3/15552 920.0 0.683 0.716 0.689 -0.000 0.017 -0.000 3/15552 930.0 0.676 0.709 0.681 -0.000 0.017 -0.000 3/15552 940.0 0.670 0.702 0.674 -0.000 0.016 -0.000 3/15552 950.0 0.664 0.694 0.667 -0.000 0.016 -0.000 3/15552 960.0 0.657 0.687 0.660 -0.000 0.016 -0.000 3/15552 970.0 0.651 0.680 0.653 -0.000 0.016 -0.000 3/15552 980.0 0.645 0.674 0.647 -0.000 0.016 -0.000 3/15552 990.0 0.640 0.667 0.640 -0.000 0.016 -0.000 3/15552 1000.0 0.634 0.661 0.634 -0.000 0.015 -0.000 3/15552 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:38:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|