----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:58:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.823018542260805 0.000000000000000 0.000000000000000 b -1.911509271130402 3.310831176736809 0.000000000000000 c 0.000000000000000 0.000000000000000 9.729245610000000 Atomic positions (fractional): *1 Ca 0.66666666666667 0.33333333333333 0.50011625632743 40.078 2 Ca 0.33333333333333 0.66666666666667 0.00011625632743 40.078 *3 H 0.00000000000000 0.00000000000000 0.33132481037531 1.008 4 H 0.00000000000000 0.00000000000000 0.83132481037531 1.008 *5 Cl 0.66666666666667 0.33333333333333 0.18441819510630 35.453 6 Cl 0.33333333333333 0.66666666666667 0.68441819510630 35.453 *7 O 0.00000000000000 0.00000000000000 0.43234073819095 15.999 8 O 0.00000000000000 0.00000000000000 0.93234073819095 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.823018542260805 0.000000000000000 0.000000000000000 b -1.911509271130402 3.310831176736809 0.000000000000000 c 0.000000000000000 0.000000000000000 9.729245610000000 Atomic positions (fractional): *1 Ca 0.66666666666667 0.33333333333333 0.50011625632743 40.078 > 1 2 Ca 0.33333333333333 0.66666666666667 0.00011625632743 40.078 > 2 *3 H 0.00000000000000 0.00000000000000 0.33132481037531 1.008 > 3 4 H 0.00000000000000 0.00000000000000 0.83132481037531 1.008 > 4 *5 Cl 0.66666666666667 0.33333333333333 0.18441819510630 35.453 > 5 6 Cl 0.33333333333333 0.66666666666667 0.68441819510630 35.453 > 6 *7 O 0.00000000000000 0.00000000000000 0.43234073819095 15.999 > 7 8 O 0.00000000000000 0.00000000000000 0.93234073819095 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.469055626782415 0.000000000000000 0.000000000000000 b -5.734527813391206 9.932493530210428 0.000000000000000 c 0.000000000000000 0.000000000000000 19.458491219999999 Atomic positions (fractional): *1 Ca 0.22222222222222 0.11111111111111 0.25005812816372 40.078 > 1 2 Ca 0.55555555555556 0.11111111111111 0.25005812816372 40.078 > 1 3 Ca 0.88888888888889 0.11111111111111 0.25005812816372 40.078 > 1 4 Ca 0.22222222222222 0.44444444444444 0.25005812816372 40.078 > 1 5 Ca 0.55555555555556 0.44444444444444 0.25005812816372 40.078 > 1 6 Ca 0.88888888888889 0.44444444444444 0.25005812816372 40.078 > 1 7 Ca 0.22222222222222 0.77777777777778 0.25005812816372 40.078 > 1 8 Ca 0.55555555555556 0.77777777777778 0.25005812816372 40.078 > 1 9 Ca 0.88888888888889 0.77777777777778 0.25005812816372 40.078 > 1 10 Ca 0.22222222222222 0.11111111111111 0.75005812816372 40.078 > 1 11 Ca 0.55555555555556 0.11111111111111 0.75005812816372 40.078 > 1 12 Ca 0.88888888888889 0.11111111111111 0.75005812816372 40.078 > 1 13 Ca 0.22222222222222 0.44444444444444 0.75005812816372 40.078 > 1 14 Ca 0.55555555555556 0.44444444444444 0.75005812816372 40.078 > 1 15 Ca 0.88888888888889 0.44444444444444 0.75005812816372 40.078 > 1 16 Ca 0.22222222222222 0.77777777777778 0.75005812816372 40.078 > 1 17 Ca 0.55555555555556 0.77777777777778 0.75005812816372 40.078 > 1 18 Ca 0.88888888888889 0.77777777777778 0.75005812816372 40.078 > 1 19 Ca 0.11111111111111 0.22222222222222 0.00005812816372 40.078 > 2 20 Ca 0.44444444444444 0.22222222222222 0.00005812816372 40.078 > 2 21 Ca 0.77777777777778 0.22222222222222 0.00005812816372 40.078 > 2 22 Ca 0.11111111111111 0.55555555555556 0.00005812816372 40.078 > 2 23 Ca 0.44444444444444 0.55555555555556 0.00005812816372 40.078 > 2 24 Ca 0.77777777777778 0.55555555555556 0.00005812816372 40.078 > 2 25 Ca 0.11111111111111 0.88888888888889 0.00005812816372 40.078 > 2 26 Ca 0.44444444444444 0.88888888888889 0.00005812816372 40.078 > 2 27 Ca 0.77777777777778 0.88888888888889 0.00005812816372 40.078 > 2 28 Ca 0.11111111111111 0.22222222222222 0.50005812816372 40.078 > 2 29 Ca 0.44444444444444 0.22222222222222 0.50005812816372 40.078 > 2 30 Ca 0.77777777777778 0.22222222222222 0.50005812816372 40.078 > 2 31 Ca 0.11111111111111 0.55555555555556 0.50005812816372 40.078 > 2 32 Ca 0.44444444444444 0.55555555555556 0.50005812816372 40.078 > 2 33 Ca 0.77777777777778 0.55555555555556 0.50005812816372 40.078 > 2 34 Ca 0.11111111111111 0.88888888888889 0.50005812816372 40.078 > 2 35 Ca 0.44444444444444 0.88888888888889 0.50005812816372 40.078 > 2 36 Ca 0.77777777777778 0.88888888888889 0.50005812816372 40.078 > 2 *37 H 0.00000000000000 0.00000000000000 0.16566240518765 1.008 > 3 38 H 0.33333333333333 0.00000000000000 0.16566240518765 1.008 > 3 39 H 0.66666666666667 0.00000000000000 0.16566240518765 1.008 > 3 40 H 0.00000000000000 0.33333333333333 0.16566240518765 1.008 > 3 41 H 0.33333333333333 0.33333333333333 0.16566240518765 1.008 > 3 42 H 0.66666666666667 0.33333333333333 0.16566240518765 1.008 > 3 43 H 0.00000000000000 0.66666666666667 0.16566240518765 1.008 > 3 44 H 0.33333333333333 0.66666666666667 0.16566240518765 1.008 > 3 45 H 0.66666666666667 0.66666666666667 0.16566240518765 1.008 > 3 46 H 0.00000000000000 0.00000000000000 0.66566240518765 1.008 > 3 47 H 0.33333333333333 0.00000000000000 0.66566240518765 1.008 > 3 48 H 0.66666666666667 0.00000000000000 0.66566240518765 1.008 > 3 49 H 0.00000000000000 0.33333333333333 0.66566240518765 1.008 > 3 50 H 0.33333333333333 0.33333333333333 0.66566240518765 1.008 > 3 51 H 0.66666666666667 0.33333333333333 0.66566240518765 1.008 > 3 52 H 0.00000000000000 0.66666666666667 0.66566240518765 1.008 > 3 53 H 0.33333333333333 0.66666666666667 0.66566240518765 1.008 > 3 54 H 0.66666666666667 0.66666666666667 0.66566240518765 1.008 > 3 55 H 0.00000000000000 0.00000000000000 0.41566240518765 1.008 > 4 56 H 0.33333333333333 0.00000000000000 0.41566240518765 1.008 > 4 57 H 0.66666666666667 0.00000000000000 0.41566240518765 1.008 > 4 58 H 0.00000000000000 0.33333333333333 0.41566240518765 1.008 > 4 59 H 0.33333333333333 0.33333333333333 0.41566240518765 1.008 > 4 60 H 0.66666666666667 0.33333333333333 0.41566240518765 1.008 > 4 61 H 0.00000000000000 0.66666666666667 0.41566240518765 1.008 > 4 62 H 0.33333333333333 0.66666666666667 0.41566240518765 1.008 > 4 63 H 0.66666666666667 0.66666666666667 0.41566240518765 1.008 > 4 64 H 0.00000000000000 0.00000000000000 0.91566240518765 1.008 > 4 65 H 0.33333333333333 0.00000000000000 0.91566240518765 1.008 > 4 66 H 0.66666666666667 0.00000000000000 0.91566240518765 1.008 > 4 67 H 0.00000000000000 0.33333333333333 0.91566240518765 1.008 > 4 68 H 0.33333333333333 0.33333333333333 0.91566240518765 1.008 > 4 69 H 0.66666666666667 0.33333333333333 0.91566240518765 1.008 > 4 70 H 0.00000000000000 0.66666666666667 0.91566240518765 1.008 > 4 71 H 0.33333333333333 0.66666666666667 0.91566240518765 1.008 > 4 72 H 0.66666666666667 0.66666666666667 0.91566240518765 1.008 > 4 *73 Cl 0.22222222222222 0.11111111111111 0.09220909755315 35.453 > 5 74 Cl 0.55555555555556 0.11111111111111 0.09220909755315 35.453 > 5 75 Cl 0.88888888888889 0.11111111111111 0.09220909755315 35.453 > 5 76 Cl 0.22222222222222 0.44444444444444 0.09220909755315 35.453 > 5 77 Cl 0.55555555555556 0.44444444444444 0.09220909755315 35.453 > 5 78 Cl 0.88888888888889 0.44444444444444 0.09220909755315 35.453 > 5 79 Cl 0.22222222222222 0.77777777777778 0.09220909755315 35.453 > 5 80 Cl 0.55555555555556 0.77777777777778 0.09220909755315 35.453 > 5 81 Cl 0.88888888888889 0.77777777777778 0.09220909755315 35.453 > 5 82 Cl 0.22222222222222 0.11111111111111 0.59220909755315 35.453 > 5 83 Cl 0.55555555555556 0.11111111111111 0.59220909755315 35.453 > 5 84 Cl 0.88888888888889 0.11111111111111 0.59220909755315 35.453 > 5 85 Cl 0.22222222222222 0.44444444444444 0.59220909755315 35.453 > 5 86 Cl 0.55555555555556 0.44444444444444 0.59220909755315 35.453 > 5 87 Cl 0.88888888888889 0.44444444444444 0.59220909755315 35.453 > 5 88 Cl 0.22222222222222 0.77777777777778 0.59220909755315 35.453 > 5 89 Cl 0.55555555555556 0.77777777777778 0.59220909755315 35.453 > 5 90 Cl 0.88888888888889 0.77777777777778 0.59220909755315 35.453 > 5 91 Cl 0.11111111111111 0.22222222222222 0.34220909755315 35.453 > 6 92 Cl 0.44444444444444 0.22222222222222 0.34220909755315 35.453 > 6 93 Cl 0.77777777777778 0.22222222222222 0.34220909755315 35.453 > 6 94 Cl 0.11111111111111 0.55555555555556 0.34220909755315 35.453 > 6 95 Cl 0.44444444444444 0.55555555555556 0.34220909755315 35.453 > 6 96 Cl 0.77777777777778 0.55555555555556 0.34220909755315 35.453 > 6 97 Cl 0.11111111111111 0.88888888888889 0.34220909755315 35.453 > 6 98 Cl 0.44444444444444 0.88888888888889 0.34220909755315 35.453 > 6 99 Cl 0.77777777777778 0.88888888888889 0.34220909755315 35.453 > 6 100 Cl 0.11111111111111 0.22222222222222 0.84220909755315 35.453 > 6 101 Cl 0.44444444444444 0.22222222222222 0.84220909755315 35.453 > 6 102 Cl 0.77777777777778 0.22222222222222 0.84220909755315 35.453 > 6 103 Cl 0.11111111111111 0.55555555555556 0.84220909755315 35.453 > 6 104 Cl 0.44444444444444 0.55555555555556 0.84220909755315 35.453 > 6 105 Cl 0.77777777777778 0.55555555555556 0.84220909755315 35.453 > 6 106 Cl 0.11111111111111 0.88888888888889 0.84220909755315 35.453 > 6 107 Cl 0.44444444444444 0.88888888888889 0.84220909755315 35.453 > 6 108 Cl 0.77777777777778 0.88888888888889 0.84220909755315 35.453 > 6 *109 O 0.00000000000000 0.00000000000000 0.21617036909548 15.999 > 7 110 O 0.33333333333333 0.00000000000000 0.21617036909548 15.999 > 7 111 O 0.66666666666667 0.00000000000000 0.21617036909548 15.999 > 7 112 O 0.00000000000000 0.33333333333333 0.21617036909548 15.999 > 7 113 O 0.33333333333333 0.33333333333333 0.21617036909548 15.999 > 7 114 O 0.66666666666667 0.33333333333333 0.21617036909548 15.999 > 7 115 O 0.00000000000000 0.66666666666667 0.21617036909548 15.999 > 7 116 O 0.33333333333333 0.66666666666667 0.21617036909548 15.999 > 7 117 O 0.66666666666667 0.66666666666667 0.21617036909548 15.999 > 7 118 O 0.00000000000000 0.00000000000000 0.71617036909548 15.999 > 7 119 O 0.33333333333333 0.00000000000000 0.71617036909548 15.999 > 7 120 O 0.66666666666667 0.00000000000000 0.71617036909548 15.999 > 7 121 O 0.00000000000000 0.33333333333333 0.71617036909548 15.999 > 7 122 O 0.33333333333333 0.33333333333333 0.71617036909548 15.999 > 7 123 O 0.66666666666667 0.33333333333333 0.71617036909548 15.999 > 7 124 O 0.00000000000000 0.66666666666667 0.71617036909548 15.999 > 7 125 O 0.33333333333333 0.66666666666667 0.71617036909548 15.999 > 7 126 O 0.66666666666667 0.66666666666667 0.71617036909548 15.999 > 7 127 O 0.00000000000000 0.00000000000000 0.46617036909548 15.999 > 8 128 O 0.33333333333333 0.00000000000000 0.46617036909548 15.999 > 8 129 O 0.66666666666667 0.00000000000000 0.46617036909548 15.999 > 8 130 O 0.00000000000000 0.33333333333333 0.46617036909548 15.999 > 8 131 O 0.33333333333333 0.33333333333333 0.46617036909548 15.999 > 8 132 O 0.66666666666667 0.33333333333333 0.46617036909548 15.999 > 8 133 O 0.00000000000000 0.66666666666667 0.46617036909548 15.999 > 8 134 O 0.33333333333333 0.66666666666667 0.46617036909548 15.999 > 8 135 O 0.66666666666667 0.66666666666667 0.46617036909548 15.999 > 8 136 O 0.00000000000000 0.00000000000000 0.96617036909548 15.999 > 8 137 O 0.33333333333333 0.00000000000000 0.96617036909548 15.999 > 8 138 O 0.66666666666667 0.00000000000000 0.96617036909548 15.999 > 8 139 O 0.00000000000000 0.33333333333333 0.96617036909548 15.999 > 8 140 O 0.33333333333333 0.33333333333333 0.96617036909548 15.999 > 8 141 O 0.66666666666667 0.33333333333333 0.96617036909548 15.999 > 8 142 O 0.00000000000000 0.66666666666667 0.96617036909548 15.999 > 8 143 O 0.33333333333333 0.66666666666667 0.96617036909548 15.999 > 8 144 O 0.66666666666667 0.66666666666667 0.96617036909548 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0434757 0.0000000 0.0000000 0.0000000 3.0434757 0.0000000 0.0000000 0.0000000 2.9613774 -------------------------- Born effective charges -------------------------- 1 Ca 2.3929541 0.0000000 0.0000000 0.0000000 2.3929541 0.0000000 0.0000000 0.0000000 2.2556266 2 Ca 2.3929541 0.0000000 0.0000000 0.0000000 2.3929541 0.0000000 0.0000000 0.0000000 2.2556266 3 H 0.4465524 0.0000000 0.0000000 0.0000000 0.4465524 0.0000000 0.0000000 0.0000000 0.4092473 4 H 0.4465524 0.0000000 0.0000000 0.0000000 0.4465524 0.0000000 0.0000000 0.0000000 0.4092473 5 Cl -1.1186188 -0.0000000 0.0000000 0.0000000 -1.1186188 0.0000000 0.0000000 0.0000000 -1.2609666 6 Cl -1.1186188 -0.0000000 0.0000000 0.0000000 -1.1186188 0.0000000 0.0000000 0.0000000 -1.2609666 7 O -1.7208877 -0.0000000 0.0000000 0.0000000 -1.7208877 0.0000000 0.0000000 0.0000000 -1.4039074 8 O -1.7208877 -0.0000000 0.0000000 0.0000000 -1.7208877 0.0000000 0.0000000 0.0000000 -1.4039074 ---------------------------------------------------------------------------- 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: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 500 Number of blocks in projector: 520 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 116 Use standard eigh solver. Tree of FC basis block matrices: - (500, 492), data: False |-- (116, 112), data: True |-- (168, 168), data: True |-- (216, 212), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 80 / 80 - Time: 0.404 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.419 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 500 Number of blocks in projector: 520 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 116 Use standard eigh solver. Tree of FC basis block matrices: - (500, 492), data: False |-- (116, 112), data: True |-- (168, 168), data: True |-- (216, 212), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:58:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:58:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.823018542260805 0.000000000000000 0.000000000000000 b -1.911509271130402 3.310831176736809 0.000000000000000 c 0.000000000000000 0.000000000000000 9.729245610000000 Atomic positions (fractional): 1 Ca 0.66666666666667 0.33333333333333 0.50011625632743 40.078 2 Ca 0.33333333333333 0.66666666666667 0.00011625632743 40.078 3 H 0.00000000000000 0.00000000000000 0.33132481037531 1.008 4 H 0.00000000000000 0.00000000000000 0.83132481037531 1.008 5 Cl 0.66666666666667 0.33333333333333 0.18441819510630 35.453 6 Cl 0.33333333333333 0.66666666666667 0.68441819510630 35.453 7 O 0.00000000000000 0.00000000000000 0.43234073819095 15.999 8 O 0.00000000000000 0.00000000000000 0.93234073819095 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.469055626782415 0.000000000000000 0.000000000000000 b -5.734527813391206 9.932493530210428 0.000000000000000 c 0.000000000000000 0.000000000000000 19.458491219999999 Atomic positions (fractional): 1 Ca 0.22222222222222 0.11111111111111 0.25005812816372 40.078 > 1 2 Ca 0.55555555555556 0.11111111111111 0.25005812816372 40.078 > 1 3 Ca 0.88888888888889 0.11111111111111 0.25005812816372 40.078 > 1 4 Ca 0.22222222222222 0.44444444444444 0.25005812816372 40.078 > 1 5 Ca 0.55555555555556 0.44444444444444 0.25005812816372 40.078 > 1 6 Ca 0.88888888888889 0.44444444444444 0.25005812816372 40.078 > 1 7 Ca 0.22222222222222 0.77777777777778 0.25005812816372 40.078 > 1 8 Ca 0.55555555555556 0.77777777777778 0.25005812816372 40.078 > 1 9 Ca 0.88888888888889 0.77777777777778 0.25005812816372 40.078 > 1 10 Ca 0.22222222222222 0.11111111111111 0.75005812816372 40.078 > 1 11 Ca 0.55555555555556 0.11111111111111 0.75005812816372 40.078 > 1 12 Ca 0.88888888888889 0.11111111111111 0.75005812816372 40.078 > 1 13 Ca 0.22222222222222 0.44444444444444 0.75005812816372 40.078 > 1 14 Ca 0.55555555555556 0.44444444444444 0.75005812816372 40.078 > 1 15 Ca 0.88888888888889 0.44444444444444 0.75005812816372 40.078 > 1 16 Ca 0.22222222222222 0.77777777777778 0.75005812816372 40.078 > 1 17 Ca 0.55555555555556 0.77777777777778 0.75005812816372 40.078 > 1 18 Ca 0.88888888888889 0.77777777777778 0.75005812816372 40.078 > 1 19 Ca 0.11111111111111 0.22222222222222 0.00005812816372 40.078 > 19 20 Ca 0.44444444444444 0.22222222222222 0.00005812816372 40.078 > 19 21 Ca 0.77777777777778 0.22222222222222 0.00005812816372 40.078 > 19 22 Ca 0.11111111111111 0.55555555555556 0.00005812816372 40.078 > 19 23 Ca 0.44444444444444 0.55555555555556 0.00005812816372 40.078 > 19 24 Ca 0.77777777777778 0.55555555555556 0.00005812816372 40.078 > 19 25 Ca 0.11111111111111 0.88888888888889 0.00005812816372 40.078 > 19 26 Ca 0.44444444444444 0.88888888888889 0.00005812816372 40.078 > 19 27 Ca 0.77777777777778 0.88888888888889 0.00005812816372 40.078 > 19 28 Ca 0.11111111111111 0.22222222222222 0.50005812816372 40.078 > 19 29 Ca 0.44444444444444 0.22222222222222 0.50005812816372 40.078 > 19 30 Ca 0.77777777777778 0.22222222222222 0.50005812816372 40.078 > 19 31 Ca 0.11111111111111 0.55555555555556 0.50005812816372 40.078 > 19 32 Ca 0.44444444444444 0.55555555555556 0.50005812816372 40.078 > 19 33 Ca 0.77777777777778 0.55555555555556 0.50005812816372 40.078 > 19 34 Ca 0.11111111111111 0.88888888888889 0.50005812816372 40.078 > 19 35 Ca 0.44444444444444 0.88888888888889 0.50005812816372 40.078 > 19 36 Ca 0.77777777777778 0.88888888888889 0.50005812816372 40.078 > 19 37 H 0.00000000000000 0.00000000000000 0.16566240518765 1.008 > 37 38 H 0.33333333333333 0.00000000000000 0.16566240518765 1.008 > 37 39 H 0.66666666666667 0.00000000000000 0.16566240518765 1.008 > 37 40 H 0.00000000000000 0.33333333333333 0.16566240518765 1.008 > 37 41 H 0.33333333333333 0.33333333333333 0.16566240518765 1.008 > 37 42 H 0.66666666666667 0.33333333333333 0.16566240518765 1.008 > 37 43 H 0.00000000000000 0.66666666666667 0.16566240518765 1.008 > 37 44 H 0.33333333333333 0.66666666666667 0.16566240518765 1.008 > 37 45 H 0.66666666666667 0.66666666666667 0.16566240518765 1.008 > 37 46 H 0.00000000000000 0.00000000000000 0.66566240518765 1.008 > 37 47 H 0.33333333333333 0.00000000000000 0.66566240518765 1.008 > 37 48 H 0.66666666666667 0.00000000000000 0.66566240518765 1.008 > 37 49 H 0.00000000000000 0.33333333333333 0.66566240518765 1.008 > 37 50 H 0.33333333333333 0.33333333333333 0.66566240518765 1.008 > 37 51 H 0.66666666666667 0.33333333333333 0.66566240518765 1.008 > 37 52 H 0.00000000000000 0.66666666666667 0.66566240518765 1.008 > 37 53 H 0.33333333333333 0.66666666666667 0.66566240518765 1.008 > 37 54 H 0.66666666666667 0.66666666666667 0.66566240518765 1.008 > 37 55 H 0.00000000000000 0.00000000000000 0.41566240518765 1.008 > 55 56 H 0.33333333333333 0.00000000000000 0.41566240518765 1.008 > 55 57 H 0.66666666666667 0.00000000000000 0.41566240518765 1.008 > 55 58 H 0.00000000000000 0.33333333333333 0.41566240518765 1.008 > 55 59 H 0.33333333333333 0.33333333333333 0.41566240518765 1.008 > 55 60 H 0.66666666666667 0.33333333333333 0.41566240518765 1.008 > 55 61 H 0.00000000000000 0.66666666666667 0.41566240518765 1.008 > 55 62 H 0.33333333333333 0.66666666666667 0.41566240518765 1.008 > 55 63 H 0.66666666666667 0.66666666666667 0.41566240518765 1.008 > 55 64 H 0.00000000000000 0.00000000000000 0.91566240518765 1.008 > 55 65 H 0.33333333333333 0.00000000000000 0.91566240518765 1.008 > 55 66 H 0.66666666666667 0.00000000000000 0.91566240518765 1.008 > 55 67 H 0.00000000000000 0.33333333333333 0.91566240518765 1.008 > 55 68 H 0.33333333333333 0.33333333333333 0.91566240518765 1.008 > 55 69 H 0.66666666666667 0.33333333333333 0.91566240518765 1.008 > 55 70 H 0.00000000000000 0.66666666666667 0.91566240518765 1.008 > 55 71 H 0.33333333333333 0.66666666666667 0.91566240518765 1.008 > 55 72 H 0.66666666666667 0.66666666666667 0.91566240518765 1.008 > 55 73 Cl 0.22222222222222 0.11111111111111 0.09220909755315 35.453 > 73 74 Cl 0.55555555555556 0.11111111111111 0.09220909755315 35.453 > 73 75 Cl 0.88888888888889 0.11111111111111 0.09220909755315 35.453 > 73 76 Cl 0.22222222222222 0.44444444444444 0.09220909755315 35.453 > 73 77 Cl 0.55555555555556 0.44444444444444 0.09220909755315 35.453 > 73 78 Cl 0.88888888888889 0.44444444444444 0.09220909755315 35.453 > 73 79 Cl 0.22222222222222 0.77777777777778 0.09220909755315 35.453 > 73 80 Cl 0.55555555555556 0.77777777777778 0.09220909755315 35.453 > 73 81 Cl 0.88888888888889 0.77777777777778 0.09220909755315 35.453 > 73 82 Cl 0.22222222222222 0.11111111111111 0.59220909755315 35.453 > 73 83 Cl 0.55555555555556 0.11111111111111 0.59220909755315 35.453 > 73 84 Cl 0.88888888888889 0.11111111111111 0.59220909755315 35.453 > 73 85 Cl 0.22222222222222 0.44444444444444 0.59220909755315 35.453 > 73 86 Cl 0.55555555555556 0.44444444444444 0.59220909755315 35.453 > 73 87 Cl 0.88888888888889 0.44444444444444 0.59220909755315 35.453 > 73 88 Cl 0.22222222222222 0.77777777777778 0.59220909755315 35.453 > 73 89 Cl 0.55555555555556 0.77777777777778 0.59220909755315 35.453 > 73 90 Cl 0.88888888888889 0.77777777777778 0.59220909755315 35.453 > 73 91 Cl 0.11111111111111 0.22222222222222 0.34220909755315 35.453 > 91 92 Cl 0.44444444444444 0.22222222222222 0.34220909755315 35.453 > 91 93 Cl 0.77777777777778 0.22222222222222 0.34220909755315 35.453 > 91 94 Cl 0.11111111111111 0.55555555555556 0.34220909755315 35.453 > 91 95 Cl 0.44444444444444 0.55555555555556 0.34220909755315 35.453 > 91 96 Cl 0.77777777777778 0.55555555555556 0.34220909755315 35.453 > 91 97 Cl 0.11111111111111 0.88888888888889 0.34220909755315 35.453 > 91 98 Cl 0.44444444444444 0.88888888888889 0.34220909755315 35.453 > 91 99 Cl 0.77777777777778 0.88888888888889 0.34220909755315 35.453 > 91 100 Cl 0.11111111111111 0.22222222222222 0.84220909755315 35.453 > 91 101 Cl 0.44444444444444 0.22222222222222 0.84220909755315 35.453 > 91 102 Cl 0.77777777777778 0.22222222222222 0.84220909755315 35.453 > 91 103 Cl 0.11111111111111 0.55555555555556 0.84220909755315 35.453 > 91 104 Cl 0.44444444444444 0.55555555555556 0.84220909755315 35.453 > 91 105 Cl 0.77777777777778 0.55555555555556 0.84220909755315 35.453 > 91 106 Cl 0.11111111111111 0.88888888888889 0.84220909755315 35.453 > 91 107 Cl 0.44444444444444 0.88888888888889 0.84220909755315 35.453 > 91 108 Cl 0.77777777777778 0.88888888888889 0.84220909755315 35.453 > 91 109 O 0.00000000000000 0.00000000000000 0.21617036909548 15.999 > 109 110 O 0.33333333333333 0.00000000000000 0.21617036909548 15.999 > 109 111 O 0.66666666666667 0.00000000000000 0.21617036909548 15.999 > 109 112 O 0.00000000000000 0.33333333333333 0.21617036909548 15.999 > 109 113 O 0.33333333333333 0.33333333333333 0.21617036909548 15.999 > 109 114 O 0.66666666666667 0.33333333333333 0.21617036909548 15.999 > 109 115 O 0.00000000000000 0.66666666666667 0.21617036909548 15.999 > 109 116 O 0.33333333333333 0.66666666666667 0.21617036909548 15.999 > 109 117 O 0.66666666666667 0.66666666666667 0.21617036909548 15.999 > 109 118 O 0.00000000000000 0.00000000000000 0.71617036909548 15.999 > 109 119 O 0.33333333333333 0.00000000000000 0.71617036909548 15.999 > 109 120 O 0.66666666666667 0.00000000000000 0.71617036909548 15.999 > 109 121 O 0.00000000000000 0.33333333333333 0.71617036909548 15.999 > 109 122 O 0.33333333333333 0.33333333333333 0.71617036909548 15.999 > 109 123 O 0.66666666666667 0.33333333333333 0.71617036909548 15.999 > 109 124 O 0.00000000000000 0.66666666666667 0.71617036909548 15.999 > 109 125 O 0.33333333333333 0.66666666666667 0.71617036909548 15.999 > 109 126 O 0.66666666666667 0.66666666666667 0.71617036909548 15.999 > 109 127 O 0.00000000000000 0.00000000000000 0.46617036909548 15.999 > 127 128 O 0.33333333333333 0.00000000000000 0.46617036909548 15.999 > 127 129 O 0.66666666666667 0.00000000000000 0.46617036909548 15.999 > 127 130 O 0.00000000000000 0.33333333333333 0.46617036909548 15.999 > 127 131 O 0.33333333333333 0.33333333333333 0.46617036909548 15.999 > 127 132 O 0.66666666666667 0.33333333333333 0.46617036909548 15.999 > 127 133 O 0.00000000000000 0.66666666666667 0.46617036909548 15.999 > 127 134 O 0.33333333333333 0.66666666666667 0.46617036909548 15.999 > 127 135 O 0.66666666666667 0.66666666666667 0.46617036909548 15.999 > 127 136 O 0.00000000000000 0.00000000000000 0.96617036909548 15.999 > 127 137 O 0.33333333333333 0.00000000000000 0.96617036909548 15.999 > 127 138 O 0.66666666666667 0.00000000000000 0.96617036909548 15.999 > 127 139 O 0.00000000000000 0.33333333333333 0.96617036909548 15.999 > 127 140 O 0.33333333333333 0.33333333333333 0.96617036909548 15.999 > 127 141 O 0.66666666666667 0.33333333333333 0.96617036909548 15.999 > 127 142 O 0.00000000000000 0.66666666666667 0.96617036909548 15.999 > 127 143 O 0.33333333333333 0.66666666666667 0.96617036909548 15.999 > 127 144 O 0.66666666666667 0.66666666666667 0.96617036909548 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0434757 0.0000000 0.0000000 0.0000000 3.0434757 0.0000000 0.0000000 0.0000000 2.9613774 -------------------------- Born effective charges -------------------------- 1 Ca 2.3929541 0.0000000 0.0000000 0.0000000 2.3929541 0.0000000 0.0000000 0.0000000 2.2556266 2 Ca 2.3929541 0.0000000 0.0000000 0.0000000 2.3929541 0.0000000 0.0000000 0.0000000 2.2556266 3 H 0.4465524 0.0000000 0.0000000 0.0000000 0.4465524 0.0000000 0.0000000 0.0000000 0.4092473 4 H 0.4465524 0.0000000 0.0000000 0.0000000 0.4465524 0.0000000 0.0000000 0.0000000 0.4092473 5 Cl -1.1186188 -0.0000000 0.0000000 0.0000000 -1.1186188 0.0000000 0.0000000 0.0000000 -1.2609666 6 Cl -1.1186188 -0.0000000 0.0000000 0.0000000 -1.1186188 0.0000000 0.0000000 0.0000000 -1.2609666 7 O -1.7208877 -0.0000000 0.0000000 0.0000000 -1.7208877 0.0000000 0.0000000 0.0000000 -1.4039074 8 O -1.7208877 -0.0000000 0.0000000 0.0000000 -1.7208877 0.0000000 0.0000000 0.0000000 -1.4039074 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:59:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:59:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.823018542260805 0.000000000000000 0.000000000000000 b -1.911509271130402 3.310831176736809 0.000000000000000 c 0.000000000000000 0.000000000000000 9.729245610000000 Atomic positions (fractional): 1 Ca 0.66666666666667 0.33333333333333 0.50011625632743 40.078 2 Ca 0.33333333333333 0.66666666666667 0.00011625632743 40.078 3 H 0.00000000000000 0.00000000000000 0.33132481037531 1.008 4 H 0.00000000000000 0.00000000000000 0.83132481037531 1.008 5 Cl 0.66666666666667 0.33333333333333 0.18441819510630 35.453 6 Cl 0.33333333333333 0.66666666666667 0.68441819510630 35.453 7 O 0.00000000000000 0.00000000000000 0.43234073819095 15.999 8 O 0.00000000000000 0.00000000000000 0.93234073819095 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.469055626782415 0.000000000000000 0.000000000000000 b -5.734527813391206 9.932493530210428 0.000000000000000 c 0.000000000000000 0.000000000000000 19.458491219999999 Atomic positions (fractional): 1 Ca 0.22222222222222 0.11111111111111 0.25005812816372 40.078 > 1 2 Ca 0.55555555555556 0.11111111111111 0.25005812816372 40.078 > 1 3 Ca 0.88888888888889 0.11111111111111 0.25005812816372 40.078 > 1 4 Ca 0.22222222222222 0.44444444444444 0.25005812816372 40.078 > 1 5 Ca 0.55555555555556 0.44444444444444 0.25005812816372 40.078 > 1 6 Ca 0.88888888888889 0.44444444444444 0.25005812816372 40.078 > 1 7 Ca 0.22222222222222 0.77777777777778 0.25005812816372 40.078 > 1 8 Ca 0.55555555555556 0.77777777777778 0.25005812816372 40.078 > 1 9 Ca 0.88888888888889 0.77777777777778 0.25005812816372 40.078 > 1 10 Ca 0.22222222222222 0.11111111111111 0.75005812816372 40.078 > 1 11 Ca 0.55555555555556 0.11111111111111 0.75005812816372 40.078 > 1 12 Ca 0.88888888888889 0.11111111111111 0.75005812816372 40.078 > 1 13 Ca 0.22222222222222 0.44444444444444 0.75005812816372 40.078 > 1 14 Ca 0.55555555555556 0.44444444444444 0.75005812816372 40.078 > 1 15 Ca 0.88888888888889 0.44444444444444 0.75005812816372 40.078 > 1 16 Ca 0.22222222222222 0.77777777777778 0.75005812816372 40.078 > 1 17 Ca 0.55555555555556 0.77777777777778 0.75005812816372 40.078 > 1 18 Ca 0.88888888888889 0.77777777777778 0.75005812816372 40.078 > 1 19 Ca 0.11111111111111 0.22222222222222 0.00005812816372 40.078 > 19 20 Ca 0.44444444444444 0.22222222222222 0.00005812816372 40.078 > 19 21 Ca 0.77777777777778 0.22222222222222 0.00005812816372 40.078 > 19 22 Ca 0.11111111111111 0.55555555555556 0.00005812816372 40.078 > 19 23 Ca 0.44444444444444 0.55555555555556 0.00005812816372 40.078 > 19 24 Ca 0.77777777777778 0.55555555555556 0.00005812816372 40.078 > 19 25 Ca 0.11111111111111 0.88888888888889 0.00005812816372 40.078 > 19 26 Ca 0.44444444444444 0.88888888888889 0.00005812816372 40.078 > 19 27 Ca 0.77777777777778 0.88888888888889 0.00005812816372 40.078 > 19 28 Ca 0.11111111111111 0.22222222222222 0.50005812816372 40.078 > 19 29 Ca 0.44444444444444 0.22222222222222 0.50005812816372 40.078 > 19 30 Ca 0.77777777777778 0.22222222222222 0.50005812816372 40.078 > 19 31 Ca 0.11111111111111 0.55555555555556 0.50005812816372 40.078 > 19 32 Ca 0.44444444444444 0.55555555555556 0.50005812816372 40.078 > 19 33 Ca 0.77777777777778 0.55555555555556 0.50005812816372 40.078 > 19 34 Ca 0.11111111111111 0.88888888888889 0.50005812816372 40.078 > 19 35 Ca 0.44444444444444 0.88888888888889 0.50005812816372 40.078 > 19 36 Ca 0.77777777777778 0.88888888888889 0.50005812816372 40.078 > 19 37 H 0.00000000000000 0.00000000000000 0.16566240518765 1.008 > 37 38 H 0.33333333333333 0.00000000000000 0.16566240518765 1.008 > 37 39 H 0.66666666666667 0.00000000000000 0.16566240518765 1.008 > 37 40 H 0.00000000000000 0.33333333333333 0.16566240518765 1.008 > 37 41 H 0.33333333333333 0.33333333333333 0.16566240518765 1.008 > 37 42 H 0.66666666666667 0.33333333333333 0.16566240518765 1.008 > 37 43 H 0.00000000000000 0.66666666666667 0.16566240518765 1.008 > 37 44 H 0.33333333333333 0.66666666666667 0.16566240518765 1.008 > 37 45 H 0.66666666666667 0.66666666666667 0.16566240518765 1.008 > 37 46 H 0.00000000000000 0.00000000000000 0.66566240518765 1.008 > 37 47 H 0.33333333333333 0.00000000000000 0.66566240518765 1.008 > 37 48 H 0.66666666666667 0.00000000000000 0.66566240518765 1.008 > 37 49 H 0.00000000000000 0.33333333333333 0.66566240518765 1.008 > 37 50 H 0.33333333333333 0.33333333333333 0.66566240518765 1.008 > 37 51 H 0.66666666666667 0.33333333333333 0.66566240518765 1.008 > 37 52 H 0.00000000000000 0.66666666666667 0.66566240518765 1.008 > 37 53 H 0.33333333333333 0.66666666666667 0.66566240518765 1.008 > 37 54 H 0.66666666666667 0.66666666666667 0.66566240518765 1.008 > 37 55 H 0.00000000000000 0.00000000000000 0.41566240518765 1.008 > 55 56 H 0.33333333333333 0.00000000000000 0.41566240518765 1.008 > 55 57 H 0.66666666666667 0.00000000000000 0.41566240518765 1.008 > 55 58 H 0.00000000000000 0.33333333333333 0.41566240518765 1.008 > 55 59 H 0.33333333333333 0.33333333333333 0.41566240518765 1.008 > 55 60 H 0.66666666666667 0.33333333333333 0.41566240518765 1.008 > 55 61 H 0.00000000000000 0.66666666666667 0.41566240518765 1.008 > 55 62 H 0.33333333333333 0.66666666666667 0.41566240518765 1.008 > 55 63 H 0.66666666666667 0.66666666666667 0.41566240518765 1.008 > 55 64 H 0.00000000000000 0.00000000000000 0.91566240518765 1.008 > 55 65 H 0.33333333333333 0.00000000000000 0.91566240518765 1.008 > 55 66 H 0.66666666666667 0.00000000000000 0.91566240518765 1.008 > 55 67 H 0.00000000000000 0.33333333333333 0.91566240518765 1.008 > 55 68 H 0.33333333333333 0.33333333333333 0.91566240518765 1.008 > 55 69 H 0.66666666666667 0.33333333333333 0.91566240518765 1.008 > 55 70 H 0.00000000000000 0.66666666666667 0.91566240518765 1.008 > 55 71 H 0.33333333333333 0.66666666666667 0.91566240518765 1.008 > 55 72 H 0.66666666666667 0.66666666666667 0.91566240518765 1.008 > 55 73 Cl 0.22222222222222 0.11111111111111 0.09220909755315 35.453 > 73 74 Cl 0.55555555555556 0.11111111111111 0.09220909755315 35.453 > 73 75 Cl 0.88888888888889 0.11111111111111 0.09220909755315 35.453 > 73 76 Cl 0.22222222222222 0.44444444444444 0.09220909755315 35.453 > 73 77 Cl 0.55555555555556 0.44444444444444 0.09220909755315 35.453 > 73 78 Cl 0.88888888888889 0.44444444444444 0.09220909755315 35.453 > 73 79 Cl 0.22222222222222 0.77777777777778 0.09220909755315 35.453 > 73 80 Cl 0.55555555555556 0.77777777777778 0.09220909755315 35.453 > 73 81 Cl 0.88888888888889 0.77777777777778 0.09220909755315 35.453 > 73 82 Cl 0.22222222222222 0.11111111111111 0.59220909755315 35.453 > 73 83 Cl 0.55555555555556 0.11111111111111 0.59220909755315 35.453 > 73 84 Cl 0.88888888888889 0.11111111111111 0.59220909755315 35.453 > 73 85 Cl 0.22222222222222 0.44444444444444 0.59220909755315 35.453 > 73 86 Cl 0.55555555555556 0.44444444444444 0.59220909755315 35.453 > 73 87 Cl 0.88888888888889 0.44444444444444 0.59220909755315 35.453 > 73 88 Cl 0.22222222222222 0.77777777777778 0.59220909755315 35.453 > 73 89 Cl 0.55555555555556 0.77777777777778 0.59220909755315 35.453 > 73 90 Cl 0.88888888888889 0.77777777777778 0.59220909755315 35.453 > 73 91 Cl 0.11111111111111 0.22222222222222 0.34220909755315 35.453 > 91 92 Cl 0.44444444444444 0.22222222222222 0.34220909755315 35.453 > 91 93 Cl 0.77777777777778 0.22222222222222 0.34220909755315 35.453 > 91 94 Cl 0.11111111111111 0.55555555555556 0.34220909755315 35.453 > 91 95 Cl 0.44444444444444 0.55555555555556 0.34220909755315 35.453 > 91 96 Cl 0.77777777777778 0.55555555555556 0.34220909755315 35.453 > 91 97 Cl 0.11111111111111 0.88888888888889 0.34220909755315 35.453 > 91 98 Cl 0.44444444444444 0.88888888888889 0.34220909755315 35.453 > 91 99 Cl 0.77777777777778 0.88888888888889 0.34220909755315 35.453 > 91 100 Cl 0.11111111111111 0.22222222222222 0.84220909755315 35.453 > 91 101 Cl 0.44444444444444 0.22222222222222 0.84220909755315 35.453 > 91 102 Cl 0.77777777777778 0.22222222222222 0.84220909755315 35.453 > 91 103 Cl 0.11111111111111 0.55555555555556 0.84220909755315 35.453 > 91 104 Cl 0.44444444444444 0.55555555555556 0.84220909755315 35.453 > 91 105 Cl 0.77777777777778 0.55555555555556 0.84220909755315 35.453 > 91 106 Cl 0.11111111111111 0.88888888888889 0.84220909755315 35.453 > 91 107 Cl 0.44444444444444 0.88888888888889 0.84220909755315 35.453 > 91 108 Cl 0.77777777777778 0.88888888888889 0.84220909755315 35.453 > 91 109 O 0.00000000000000 0.00000000000000 0.21617036909548 15.999 > 109 110 O 0.33333333333333 0.00000000000000 0.21617036909548 15.999 > 109 111 O 0.66666666666667 0.00000000000000 0.21617036909548 15.999 > 109 112 O 0.00000000000000 0.33333333333333 0.21617036909548 15.999 > 109 113 O 0.33333333333333 0.33333333333333 0.21617036909548 15.999 > 109 114 O 0.66666666666667 0.33333333333333 0.21617036909548 15.999 > 109 115 O 0.00000000000000 0.66666666666667 0.21617036909548 15.999 > 109 116 O 0.33333333333333 0.66666666666667 0.21617036909548 15.999 > 109 117 O 0.66666666666667 0.66666666666667 0.21617036909548 15.999 > 109 118 O 0.00000000000000 0.00000000000000 0.71617036909548 15.999 > 109 119 O 0.33333333333333 0.00000000000000 0.71617036909548 15.999 > 109 120 O 0.66666666666667 0.00000000000000 0.71617036909548 15.999 > 109 121 O 0.00000000000000 0.33333333333333 0.71617036909548 15.999 > 109 122 O 0.33333333333333 0.33333333333333 0.71617036909548 15.999 > 109 123 O 0.66666666666667 0.33333333333333 0.71617036909548 15.999 > 109 124 O 0.00000000000000 0.66666666666667 0.71617036909548 15.999 > 109 125 O 0.33333333333333 0.66666666666667 0.71617036909548 15.999 > 109 126 O 0.66666666666667 0.66666666666667 0.71617036909548 15.999 > 109 127 O 0.00000000000000 0.00000000000000 0.46617036909548 15.999 > 127 128 O 0.33333333333333 0.00000000000000 0.46617036909548 15.999 > 127 129 O 0.66666666666667 0.00000000000000 0.46617036909548 15.999 > 127 130 O 0.00000000000000 0.33333333333333 0.46617036909548 15.999 > 127 131 O 0.33333333333333 0.33333333333333 0.46617036909548 15.999 > 127 132 O 0.66666666666667 0.33333333333333 0.46617036909548 15.999 > 127 133 O 0.00000000000000 0.66666666666667 0.46617036909548 15.999 > 127 134 O 0.33333333333333 0.66666666666667 0.46617036909548 15.999 > 127 135 O 0.66666666666667 0.66666666666667 0.46617036909548 15.999 > 127 136 O 0.00000000000000 0.00000000000000 0.96617036909548 15.999 > 127 137 O 0.33333333333333 0.00000000000000 0.96617036909548 15.999 > 127 138 O 0.66666666666667 0.00000000000000 0.96617036909548 15.999 > 127 139 O 0.00000000000000 0.33333333333333 0.96617036909548 15.999 > 127 140 O 0.33333333333333 0.33333333333333 0.96617036909548 15.999 > 127 141 O 0.66666666666667 0.33333333333333 0.96617036909548 15.999 > 127 142 O 0.00000000000000 0.66666666666667 0.96617036909548 15.999 > 127 143 O 0.33333333333333 0.66666666666667 0.96617036909548 15.999 > 127 144 O 0.66666666666667 0.66666666666667 0.96617036909548 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0434757 0.0000000 0.0000000 0.0000000 3.0434757 0.0000000 0.0000000 0.0000000 2.9613774 -------------------------- Born effective charges -------------------------- 1 Ca 2.3929541 0.0000000 0.0000000 0.0000000 2.3929541 0.0000000 0.0000000 0.0000000 2.2556266 2 Ca 2.3929541 0.0000000 0.0000000 0.0000000 2.3929541 0.0000000 0.0000000 0.0000000 2.2556266 3 H 0.4465524 0.0000000 0.0000000 0.0000000 0.4465524 0.0000000 0.0000000 0.0000000 0.4092473 4 H 0.4465524 0.0000000 0.0000000 0.0000000 0.4465524 0.0000000 0.0000000 0.0000000 0.4092473 5 Cl -1.1186188 -0.0000000 0.0000000 0.0000000 -1.1186188 0.0000000 0.0000000 0.0000000 -1.2609666 6 Cl -1.1186188 -0.0000000 0.0000000 0.0000000 -1.1186188 0.0000000 0.0000000 0.0000000 -1.2609666 7 O -1.7208877 -0.0000000 0.0000000 0.0000000 -1.7208877 0.0000000 0.0000000 0.0000000 -1.4039074 8 O -1.7208877 -0.0000000 0.0000000 0.0000000 -1.7208877 0.0000000 0.0000000 0.0000000 -1.4039074 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 5 ] 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: 0.83, Number of G-points: 311, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/81) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.919 ( -0.000 0.000 -0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 4.012 ( -0.000 -0.000 0.000) 0.000 4.012 ( -0.000 0.000 -0.000) 0.000 4.146 ( 0.000 0.000 -0.000) 0.000 4.394 ( -0.000 0.000 0.000) 0.000 4.394 ( 0.000 0.000 -0.000) 0.000 6.119 ( -0.000 0.000 -0.000) 0.000 6.562 ( 0.000 0.000 0.000) 0.000 9.814 ( 0.000 -0.000 -0.000) 0.000 10.169 ( 0.000 -0.000 -0.000) 0.000 10.169 ( -0.000 0.000 -0.000) 0.000 10.188 ( 0.000 0.000 -0.000) 0.000 10.188 ( 0.000 -0.000 -0.000) 0.000 11.319 ( 0.000 0.000 -0.000) 0.000 18.740 ( 0.000 0.000 0.000) 0.000 18.740 ( -0.000 0.000 0.000) 0.000 18.755 ( 0.000 0.000 -0.000) 0.000 18.755 ( 0.000 0.000 0.000) 0.000 108.089 ( -0.000 -0.000 -0.000) 0.000 108.337 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/81) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 23.691 13.678 0.000) 27.355 0.590 ( 25.306 14.610 0.000) 29.220 1.169 ( 49.603 28.638 0.000) 57.277 2.008 ( 7.377 4.259 0.000) 8.518 2.198 ( 21.703 12.530 0.000) 25.061 3.932 ( -9.077 -5.241 0.000) 10.481 4.012 ( 0.082 0.048 0.000) 0.095 4.233 ( 9.843 5.683 0.000) 11.365 4.396 ( 0.173 0.100 0.000) 0.200 5.364 ( 3.158 1.823 0.000) 3.646 6.091 ( -2.192 -1.266 0.000) 2.531 6.480 ( -6.413 -3.703 0.000) 7.405 9.788 ( -2.179 -1.258 0.000) 2.516 10.164 ( -0.500 -0.289 0.000) 0.577 10.183 ( -0.452 -0.261 0.000) 0.522 10.344 ( 13.735 7.930 0.000) 15.860 11.111 ( -16.670 -9.624 0.000) 19.249 12.180 ( -2.079 -1.200 0.000) 2.401 18.720 ( -0.524 -0.302 0.000) 0.605 18.792 ( 1.934 1.116 0.000) 2.233 18.961 ( 16.686 9.634 0.000) 19.268 20.731 ( 0.720 0.416 0.000) 0.831 108.081 ( -0.650 -0.375 0.000) 0.751 108.309 ( -2.349 -1.356 0.000) 2.712 ======================= Grid point 2 (3/81) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 22.494 12.987 0.000) 25.974 1.174 ( 24.891 14.371 0.000) 28.741 2.246 ( 12.703 7.334 0.000) 14.669 2.288 ( 46.163 26.652 0.000) 53.304 2.798 ( 27.459 15.854 0.000) 31.707 3.626 ( -15.969 -9.220 0.000) 18.440 4.016 ( 0.281 0.162 0.000) 0.325 4.404 ( 0.550 0.318 0.000) 0.635 4.580 ( 19.086 11.019 0.000) 22.039 5.461 ( 4.667 2.694 0.000) 5.389 6.033 ( -2.142 -1.237 0.000) 2.473 6.300 ( -8.380 -4.838 0.000) 9.677 9.717 ( -3.742 -2.160 0.000) 4.321 10.145 ( -1.103 -0.637 0.000) 1.274 10.166 ( -1.040 -0.600 0.000) 1.200 10.615 ( -19.884 -11.480 0.000) 22.960 10.735 ( 13.898 8.024 0.000) 16.048 12.105 ( -4.402 -2.541 0.000) 5.083 18.724 ( 0.908 0.524 0.000) 1.048 18.833 ( 1.525 0.881 0.000) 1.761 19.455 ( 24.088 13.907 0.000) 27.814 20.755 ( 1.381 0.797 0.000) 1.594 108.059 ( -1.215 -0.702 0.000) 1.403 108.235 ( -3.854 -2.225 0.000) 4.450 ======================= Grid point 3 (4/81) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 20.201 11.663 0.000) 23.326 1.742 ( 23.771 13.724 0.000) 27.449 2.578 ( 15.416 8.900 0.000) 17.800 3.161 ( -9.756 -5.633 0.000) 11.265 3.291 ( 33.272 19.209 0.000) 38.419 3.468 ( 21.858 12.619 0.000) 25.239 4.026 ( 0.565 0.326 0.000) 0.652 4.422 ( 1.008 0.582 0.000) 1.164 5.072 ( 21.557 12.446 0.000) 24.892 5.541 ( 1.514 0.874 0.000) 1.748 6.048 ( 4.755 2.746 0.000) 5.491 6.118 ( -6.557 -3.785 0.000) 7.571 9.623 ( -4.057 -2.342 0.000) 4.684 10.111 ( -1.814 -1.047 0.000) 2.094 10.117 ( -19.119 -11.038 0.000) 22.077 10.133 ( -1.778 -1.026 0.000) 2.053 11.072 ( 11.624 6.711 0.000) 13.422 11.970 ( -7.370 -4.255 0.000) 8.510 18.759 ( 1.974 1.139 0.000) 2.279 18.861 ( 0.909 0.525 0.000) 1.050 20.016 ( 23.035 13.299 0.000) 26.598 20.796 ( 2.161 1.248 0.000) 2.495 108.026 ( -1.609 -0.929 0.000) 1.858 108.138 ( -4.248 -2.453 0.000) 4.905 ======================= Grid point 4 (5/81) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 15.751 9.094 0.000) 18.188 2.271 ( 21.508 12.417 0.000) 24.835 2.792 ( -15.157 -8.751 0.000) 17.502 2.944 ( 15.718 9.075 0.000) 18.150 3.886 ( 17.818 10.287 0.000) 20.574 4.042 ( 0.729 0.421 0.000) 0.842 4.122 ( 27.794 16.047 0.000) 32.094 4.448 ( 1.125 0.649 0.000) 1.299 5.386 ( 1.343 0.775 0.000) 1.551 5.602 ( 3.924 2.265 0.000) 4.531 6.087 ( 8.298 4.791 0.000) 9.581 6.272 ( 13.507 7.798 0.000) 15.597 9.544 ( -2.336 -1.348 0.000) 2.697 9.777 ( -9.580 -5.531 0.000) 11.062 10.062 ( -2.428 -1.402 0.000) 2.804 10.083 ( -2.452 -1.416 0.000) 2.831 11.243 ( 2.920 1.686 0.000) 3.371 11.758 ( -10.914 -6.301 0.000) 12.602 18.807 ( 1.871 1.080 0.000) 2.161 18.880 ( 0.916 0.529 0.000) 1.058 20.486 ( 16.602 9.585 0.000) 19.170 20.864 ( 4.218 2.435 0.000) 4.871 107.987 ( -1.759 -1.016 0.000) 2.032 108.044 ( -3.765 -2.174 0.000) 4.348 ======================= Grid point 5 (6/81) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 4.700 2.714 0.000) 5.427 2.539 ( -4.482 -2.588 0.000) 5.176 2.730 ( 17.755 10.251 0.000) 20.501 3.291 ( 13.773 7.952 0.000) 15.904 4.058 ( 0.593 0.342 0.000) 0.685 4.216 ( 11.212 6.473 0.000) 12.946 4.469 ( 0.579 0.334 0.000) 0.669 4.634 ( 16.086 9.287 0.000) 18.575 5.339 ( -2.831 -1.634 0.000) 3.269 5.561 ( -4.909 -2.834 0.000) 5.668 6.463 ( 18.716 10.805 0.000) 21.611 6.626 ( 15.700 9.065 0.000) 18.129 9.545 ( 3.295 1.902 0.000) 3.805 9.678 ( 0.820 0.474 0.000) 0.947 10.002 ( -2.578 -1.489 0.000) 2.977 10.023 ( -2.666 -1.539 0.000) 3.079 11.212 ( -5.344 -3.085 0.000) 6.171 11.462 ( -14.547 -8.399 0.000) 16.797 18.837 ( 0.782 0.452 0.000) 0.903 18.910 ( 1.491 0.861 0.000) 1.722 20.748 ( 6.106 3.525 0.000) 7.051 21.021 ( 8.887 5.131 0.000) 10.261 107.947 ( -1.648 -0.952 0.000) 1.903 107.967 ( -2.756 -1.591 0.000) 3.182 ======================= Grid point 6 (7/81) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( -0.376 -0.217 0.000) 0.434 2.544 ( 0.513 0.296 0.000) 0.592 3.083 ( 12.267 7.082 0.000) 14.164 3.566 ( 9.475 5.470 0.000) 10.941 4.069 ( 0.375 0.216 0.000) 0.433 4.441 ( 8.815 5.089 0.000) 10.178 4.472 ( -0.327 -0.189 0.000) 0.378 4.874 ( 4.328 2.499 0.000) 4.998 5.278 ( -2.120 -1.224 0.000) 2.447 5.466 ( -2.513 -1.451 0.000) 2.902 6.834 ( 12.350 7.130 0.000) 14.261 6.946 ( 10.889 6.287 0.000) 12.574 9.715 ( 10.800 6.235 0.000) 12.470 9.796 ( 9.047 5.223 0.000) 10.446 9.947 ( -2.002 -1.156 0.000) 2.312 9.966 ( -2.097 -1.211 0.000) 2.421 11.013 ( -11.535 -6.660 0.000) 13.320 11.093 ( -16.365 -9.448 0.000) 18.896 18.850 ( 0.441 0.255 0.000) 0.510 18.940 ( 1.033 0.596 0.000) 1.193 20.834 ( 2.245 1.296 0.000) 2.592 21.212 ( 6.645 3.836 0.000) 7.673 107.910 ( -1.456 -0.841 0.000) 1.682 107.919 ( -1.348 -0.778 0.000) 1.556 ======================= Grid point 7 (8/81) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 2.900 1.674 0.000) 3.348 2.505 ( -2.896 -1.672 0.000) 3.344 3.284 ( 4.598 2.655 0.000) 5.309 3.716 ( 3.185 1.839 0.000) 3.677 4.077 ( 0.318 0.183 0.000) 0.367 4.460 ( -0.452 -0.261 0.000) 0.522 4.646 ( 8.771 5.064 0.000) 10.127 4.838 ( -6.164 -3.559 0.000) 7.118 5.264 ( 0.463 0.267 0.000) 0.534 5.437 ( -0.411 -0.237 0.000) 0.475 7.027 ( 4.224 2.439 0.000) 4.877 7.111 ( 3.328 1.921 0.000) 3.843 9.914 ( -0.760 -0.439 0.000) 0.878 9.931 ( -0.794 -0.459 0.000) 0.917 9.956 ( 7.351 4.244 0.000) 8.488 10.087 ( 13.873 8.010 0.000) 16.019 10.660 ( -15.481 -8.938 0.000) 17.875 10.805 ( -7.698 -4.445 0.000) 8.889 18.858 ( 0.210 0.121 0.000) 0.243 18.956 ( 0.299 0.173 0.000) 0.346 20.868 ( 0.706 0.408 0.000) 0.815 21.315 ( 2.221 1.283 0.000) 2.565 107.886 ( -0.533 -0.308 0.000) 0.615 107.899 ( -0.426 -0.246 0.000) 0.492 ======================= Grid point 16 (9/81) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 13.147 22.771 0.000) 26.294 1.050 ( 15.702 27.196 0.000) 31.403 1.966 ( 24.726 42.827 0.000) 49.453 2.203 ( 9.553 16.547 0.000) 19.107 2.614 ( 15.261 26.432 0.000) 30.521 3.713 ( -9.002 -15.592 0.000) 18.004 4.024 ( 0.593 1.027 0.000) 1.186 4.376 ( 2.124 3.679 0.000) 4.248 4.503 ( 8.464 14.660 0.000) 16.928 5.421 ( 2.088 3.617 0.000) 4.176 6.048 ( -1.525 -2.641 0.000) 3.050 6.352 ( -4.783 -8.285 0.000) 9.567 9.739 ( -1.986 -3.440 0.000) 3.973 10.154 ( -0.425 -0.737 0.000) 0.851 10.171 ( -0.580 -1.004 0.000) 1.160 10.611 ( 9.076 15.721 0.000) 18.153 10.778 ( -11.915 -20.637 0.000) 23.830 12.126 ( -2.362 -4.091 0.000) 4.724 18.771 ( 1.114 1.929 0.000) 2.228 18.774 ( 0.601 1.041 0.000) 1.202 19.310 ( 13.128 22.738 0.000) 26.256 20.744 ( 0.516 0.894 0.000) 1.033 108.067 ( -0.622 -1.078 0.000) 1.245 108.258 ( -2.055 -3.559 0.000) 4.110 ======================= Grid point 17 (10/81) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 16.061 18.092 0.000) 24.192 1.612 ( 16.742 26.957 0.000) 31.732 2.475 ( 11.874 15.781 0.000) 19.749 2.947 ( 30.612 35.543 0.000) 46.909 3.160 ( 15.770 15.935 0.000) 22.419 3.367 ( -7.836 -12.530 0.000) 14.779 4.052 ( 0.079 3.516 0.000) 3.517 4.425 ( 1.309 2.285 0.000) 2.634 4.904 ( 15.327 19.565 0.000) 24.854 5.489 ( 2.981 -0.439 0.000) 3.013 6.018 ( 0.862 0.537 0.000) 1.016 6.175 ( -5.913 -7.091 0.000) 9.233 9.656 ( -3.116 -3.683 0.000) 4.824 10.128 ( -2.496 -3.743 0.000) 4.499 10.134 ( -1.339 -1.558 0.000) 2.054 10.312 ( -14.908 -14.434 0.000) 20.751 10.962 ( 10.750 11.968 0.000) 16.087 12.014 ( -4.480 -6.477 0.000) 7.876 18.779 ( -0.808 4.036 0.000) 4.116 18.841 ( 2.844 0.847 0.000) 2.967 19.813 ( 18.195 20.160 0.000) 27.156 20.767 ( 1.454 0.321 0.000) 1.489 108.039 ( -1.131 -1.312 0.000) 1.732 108.173 ( -3.195 -3.682 0.000) 4.875 ======================= Grid point 18 (11/81) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 15.166 13.811 0.000) 20.513 2.160 ( 14.977 26.169 0.000) 30.152 2.851 ( 11.589 17.723 0.000) 21.175 2.919 ( -13.262 -15.249 0.000) 20.209 3.689 ( 18.876 16.244 0.000) 24.903 3.806 ( 26.706 20.131 0.000) 33.444 4.102 ( -0.294 8.079 0.000) 8.084 4.476 ( 0.395 4.849 0.000) 4.865 5.326 ( 8.908 9.276 0.000) 12.861 5.523 ( 5.827 -0.548 0.000) 5.852 6.043 ( -0.977 -2.522 0.000) 2.704 6.135 ( 9.189 5.709 0.000) 10.818 9.568 ( -2.756 -2.885 0.000) 3.990 9.870 ( -10.263 -11.529 0.000) 15.436 10.096 ( -2.225 -0.559 0.000) 2.295 10.132 ( -3.663 -0.104 0.000) 3.665 11.194 ( 5.607 4.572 0.000) 7.235 11.835 ( -7.209 -9.123 0.000) 11.628 18.819 ( 0.251 4.347 0.000) 4.355 18.890 ( 0.781 2.781 0.000) 2.888 20.303 ( 17.006 14.364 0.000) 22.261 20.804 ( 3.188 -0.478 0.000) 3.224 108.002 ( -1.439 -1.412 0.000) 2.017 108.080 ( -3.362 -3.212 0.000) 4.650 ======================= Grid point 19 (12/81) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 9.915 8.326 0.000) 12.947 2.568 ( -5.289 -8.377 0.000) 9.907 2.664 ( 9.184 21.066 0.000) 22.981 3.224 ( 9.909 18.010 0.000) 20.556 4.078 ( 12.274 8.578 0.000) 14.975 4.121 ( -0.469 8.056 0.000) 8.070 4.427 ( 15.776 12.796 0.000) 20.313 4.540 ( 0.648 8.932 0.000) 8.955 5.345 ( -1.108 -4.126 0.000) 4.272 5.597 ( -2.174 -2.740 0.000) 3.498 6.237 ( 17.558 9.138 0.000) 19.793 6.428 ( 15.536 7.435 0.000) 17.224 9.522 ( 0.305 -0.532 0.000) 0.613 9.678 ( -2.450 -3.677 0.000) 4.418 10.046 ( -3.018 -0.271 0.000) 3.030 10.070 ( -3.525 -0.117 0.000) 3.527 11.240 ( -1.481 -2.419 0.000) 2.837 11.576 ( -10.445 -11.669 0.000) 15.661 18.865 ( -0.441 4.626 0.000) 4.647 18.930 ( -0.204 4.521 0.000) 4.525 20.653 ( 9.634 6.165 0.000) 11.438 20.893 ( 8.252 0.456 0.000) 8.265 107.962 ( -1.488 -1.352 0.000) 2.010 107.997 ( -2.831 -2.413 0.000) 3.720 ======================= Grid point 20 (13/81) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( -1.646 -2.819 0.000) 3.265 2.499 ( 4.019 -0.751 0.000) 4.088 3.056 ( 7.632 20.820 0.000) 22.175 3.543 ( 6.452 16.124 0.000) 17.367 4.170 ( -4.053 11.253 0.000) 11.961 4.330 ( 8.858 5.035 0.000) 10.189 4.546 ( -3.116 7.106 0.000) 7.759 4.794 ( 9.158 6.106 0.000) 11.006 5.293 ( -1.108 -2.464 0.000) 2.702 5.489 ( -3.626 -4.200 0.000) 5.549 6.644 ( 16.959 6.753 0.000) 18.254 6.774 ( 15.097 5.420 0.000) 16.041 9.601 ( 7.572 3.560 0.000) 8.368 9.702 ( 5.695 1.978 0.000) 6.028 9.990 ( -3.132 0.229 0.000) 3.140 10.008 ( -3.341 0.032 0.000) 3.341 11.106 ( -7.580 -7.476 0.000) 10.646 11.239 ( -13.460 -13.517 0.000) 19.076 18.895 ( -1.765 5.405 0.000) 5.686 18.971 ( -0.886 5.229 0.000) 5.304 20.778 ( 3.958 -0.650 0.000) 4.011 21.082 ( 10.357 0.656 0.000) 10.378 107.925 ( -1.342 -1.146 0.000) 1.765 107.935 ( -1.827 -1.505 0.000) 2.367 ======================= Grid point 21 (14/81) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 2.994 -1.248 0.000) 3.244 2.520 ( -0.756 -2.145 0.000) 2.275 3.328 ( 1.829 16.084 0.000) 16.187 3.755 ( 1.093 12.277 0.000) 12.326 4.207 ( -6.162 13.851 0.000) 15.159 4.490 ( 1.868 3.710 0.000) 4.154 4.581 ( 2.496 6.993 0.000) 7.425 4.889 ( -1.729 -0.777 0.000) 1.895 5.260 ( -0.189 -0.301 0.000) 0.355 5.425 ( -0.060 -2.662 0.000) 2.663 6.924 ( 9.929 1.777 0.000) 10.087 7.020 ( 8.747 1.006 0.000) 8.805 9.836 ( 11.274 5.202 0.000) 12.417 9.900 ( 13.068 4.563 0.000) 13.842 9.949 ( -2.010 1.300 0.000) 2.394 9.960 ( -2.331 0.645 0.000) 2.419 10.821 ( -14.592 -12.594 0.000) 19.275 10.887 ( -9.809 -10.062 0.000) 14.052 18.914 ( -2.691 6.077 0.000) 6.646 19.000 ( -1.970 5.239 0.000) 5.597 20.820 ( 3.089 -2.804 0.000) 4.172 21.226 ( 7.001 -2.513 0.000) 7.438 107.894 ( -0.934 -0.676 0.000) 1.153 107.903 ( -0.670 -0.787 0.000) 1.034 ======================= Grid point 22 (15/81) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 1.592 -2.757 0.000) 3.184 2.478 ( 0.326 -0.564 0.000) 0.652 3.428 ( -6.198 10.736 0.000) 12.397 3.825 ( -4.827 8.361 0.000) 9.654 4.226 ( -8.264 14.313 0.000) 16.527 4.502 ( -2.629 4.553 0.000) 5.257 4.735 ( -0.285 0.494 0.000) 0.571 4.780 ( -0.683 1.182 0.000) 1.365 5.267 ( -0.090 0.156 0.000) 0.181 5.413 ( 1.242 -2.152 0.000) 2.484 7.020 ( 1.786 -3.093 0.000) 3.572 7.099 ( 1.774 -3.072 0.000) 3.547 9.923 ( -0.658 1.139 0.000) 1.316 9.941 ( -0.811 1.404 0.000) 1.621 9.997 ( 0.183 -0.317 0.000) 0.366 10.147 ( 2.437 -4.222 0.000) 4.875 10.527 ( 1.179 -2.042 0.000) 2.358 10.726 ( 1.694 -2.934 0.000) 3.388 18.922 ( -3.483 6.033 0.000) 6.966 19.009 ( -2.869 4.970 0.000) 5.738 20.832 ( 2.200 -3.810 0.000) 4.399 21.274 ( 3.054 -5.289 0.000) 6.107 107.883 ( 0.022 -0.039 0.000) 0.045 107.894 ( 0.168 -0.291 0.000) 0.336 ======================= Grid point 33 (16/81) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 10.505 18.194 0.000) 21.009 2.183 ( 16.375 28.363 0.000) 32.751 2.847 ( 11.696 20.258 0.000) 23.392 2.956 ( -10.767 -18.648 0.000) 21.533 3.609 ( 11.374 19.700 0.000) 22.747 3.649 ( 18.470 31.991 0.000) 36.940 4.161 ( 4.336 7.510 0.000) 8.671 4.495 ( 2.668 4.622 0.000) 5.337 5.316 ( 11.229 19.449 0.000) 22.458 5.435 ( -2.614 -4.528 0.000) 5.228 6.042 ( -2.892 -5.009 0.000) 5.784 6.083 ( 3.652 6.325 0.000) 7.303 9.578 ( -2.184 -3.783 0.000) 4.368 9.899 ( -8.054 -13.951 0.000) 16.109 10.115 ( -0.640 -1.109 0.000) 1.280 10.172 ( -1.492 -2.584 0.000) 2.984 11.164 ( 4.187 7.252 0.000) 8.374 11.847 ( -5.823 -10.086 0.000) 11.646 18.853 ( 1.795 3.110 0.000) 3.591 18.892 ( 2.364 4.095 0.000) 4.729 20.221 ( 11.255 19.494 0.000) 22.510 20.769 ( -0.001 -0.001 0.000) 0.001 108.008 ( -1.004 -1.739 0.000) 2.008 108.093 ( -2.362 -4.090 0.000) 4.723 ======================= Grid point 34 (17/81) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 9.675 12.682 0.000) 15.951 2.574 ( -7.050 -11.905 0.000) 13.836 2.748 ( 10.035 24.698 0.000) 26.659 3.257 ( 10.522 21.378 0.000) 23.827 3.971 ( 11.020 12.489 0.000) 16.656 4.145 ( 10.064 13.396 0.000) 16.755 4.392 ( 7.258 19.094 0.000) 20.427 4.613 ( 3.127 8.619 0.000) 9.169 5.318 ( -2.742 -6.160 0.000) 6.743 5.579 ( 2.529 1.066 0.000) 2.745 6.079 ( 9.140 7.392 0.000) 11.756 6.276 ( 9.769 8.124 0.000) 12.705 9.518 ( -1.007 -1.843 0.000) 2.101 9.683 ( -3.931 -6.457 0.000) 7.559 10.086 ( -1.714 -0.524 0.000) 1.792 10.125 ( -2.457 -0.640 0.000) 2.539 11.232 ( -0.160 -1.147 0.000) 1.158 11.608 ( -8.161 -13.282 0.000) 15.589 18.920 ( 0.923 5.642 0.000) 5.717 18.978 ( 1.489 5.691 0.000) 5.882 20.568 ( 9.467 11.459 0.000) 14.864 20.777 ( 2.915 -2.201 0.000) 3.653 107.971 ( -1.217 -1.688 0.000) 2.081 108.014 ( -2.374 -3.165 0.000) 3.957 ======================= Grid point 35 (18/81) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( -3.478 -4.155 0.000) 5.419 2.410 ( 5.295 0.303 0.000) 5.303 3.182 ( 7.014 25.995 0.000) 26.924 3.623 ( 6.808 20.292 0.000) 21.404 4.239 ( 8.514 7.620 0.000) 11.426 4.365 ( 0.688 16.017 0.000) 16.031 4.674 ( 3.230 13.355 0.000) 13.740 4.750 ( 1.283 9.912 0.000) 9.995 5.251 ( 1.839 -4.349 0.000) 4.722 5.509 ( -4.164 -5.529 0.000) 6.922 6.413 ( 16.254 7.688 0.000) 17.980 6.563 ( 14.069 5.708 0.000) 15.183 9.529 ( 3.430 1.218 0.000) 3.640 9.642 ( 2.478 0.244 0.000) 2.490 10.046 ( -2.595 0.230 0.000) 2.606 10.072 ( -3.270 0.146 0.000) 3.273 11.138 ( -5.179 -7.710 0.000) 9.288 11.297 ( -10.568 -15.771 0.000) 18.984 18.993 ( -0.681 8.036 0.000) 8.065 19.055 ( -0.375 7.542 0.000) 7.551 20.712 ( 2.001 -0.411 0.000) 2.043 20.891 ( 10.513 -0.556 0.000) 10.527 107.934 ( -1.164 -1.473 0.000) 1.877 107.950 ( -1.875 -2.121 0.000) 2.831 ======================= Grid point 36 (19/81) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 0.963 -3.406 0.000) 3.539 2.495 ( 1.726 -0.293 0.000) 1.751 3.497 ( 1.809 20.873 0.000) 20.952 3.888 ( 1.718 17.055 0.000) 17.141 4.442 ( 6.990 6.631 0.000) 9.635 4.516 ( -5.524 22.375 0.000) 23.047 4.731 ( -6.929 10.577 0.000) 12.645 4.879 ( 3.154 2.832 0.000) 4.239 5.265 ( 0.422 0.681 0.000) 0.801 5.395 ( -1.436 -5.083 0.000) 5.282 6.728 ( 13.643 1.619 0.000) 13.738 6.836 ( 12.488 0.578 0.000) 12.502 9.678 ( 10.687 3.624 0.000) 11.285 9.757 ( 7.892 3.392 0.000) 8.590 10.006 ( -2.660 1.127 0.000) 2.889 10.019 ( -3.151 0.928 0.000) 3.284 10.909 ( -10.365 -12.833 0.000) 16.496 10.939 ( -10.397 -14.676 0.000) 17.985 19.053 ( -2.985 10.114 0.000) 10.545 19.113 ( -2.348 8.643 0.000) 8.956 20.723 ( 2.891 -4.664 0.000) 5.487 21.041 ( 9.144 -4.733 0.000) 10.296 107.902 ( -0.902 -1.051 0.000) 1.385 107.908 ( -1.038 -1.231 0.000) 1.610 ======================= Grid point 37 (20/81) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 3.641 -1.406 0.000) 3.903 2.475 ( -1.190 -2.146 0.000) 2.454 3.660 ( -3.902 14.927 0.000) 15.428 4.021 ( -4.102 13.591 0.000) 14.196 4.604 ( -5.890 18.625 0.000) 19.534 4.617 ( -3.010 13.560 0.000) 13.890 4.728 ( -2.201 7.895 0.000) 8.196 4.859 ( -5.174 -1.509 0.000) 5.389 5.284 ( -0.415 3.488 0.000) 3.512 5.357 ( 1.226 -3.979 0.000) 4.164 6.904 ( 7.420 -3.811 0.000) 8.341 6.986 ( 6.777 -4.371 0.000) 8.064 9.909 ( 6.488 2.018 0.000) 6.794 9.953 ( 10.970 0.088 0.000) 10.970 9.986 ( -0.063 1.677 0.000) 1.678 9.994 ( -0.500 2.397 0.000) 2.449 10.557 ( -10.207 -11.803 0.000) 15.605 10.691 ( -4.385 -9.163 0.000) 10.158 19.088 ( -5.223 10.908 0.000) 12.094 19.145 ( -4.218 8.860 0.000) 9.812 20.725 ( 3.716 -6.318 0.000) 7.330 21.113 ( 6.889 -8.458 0.000) 10.909 107.884 ( -0.345 -0.366 0.000) 0.503 107.888 ( -0.141 -0.722 0.000) 0.735 ======================= Grid point 49 (21/81) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.310 ( -6.203 -10.744 0.000) 12.406 2.348 ( 5.008 8.673 0.000) 10.015 3.264 ( 13.171 22.813 0.000) 26.342 3.672 ( 11.016 19.080 0.000) 22.032 4.200 ( 5.992 10.378 0.000) 11.984 4.419 ( 8.305 14.384 0.000) 16.610 4.742 ( 7.699 13.336 0.000) 15.399 4.820 ( 6.874 11.907 0.000) 13.749 5.191 ( -2.875 -4.980 0.000) 5.750 5.518 ( -3.287 -5.694 0.000) 6.575 6.297 ( 7.130 12.350 0.000) 14.260 6.458 ( 5.598 9.697 0.000) 11.197 9.506 ( 0.544 0.942 0.000) 1.088 9.621 ( 0.192 0.332 0.000) 0.383 10.072 ( -0.521 -0.902 0.000) 1.042 10.104 ( -0.801 -1.388 0.000) 1.603 11.143 ( -4.410 -7.639 0.000) 8.821 11.307 ( -9.481 -16.421 0.000) 18.962 19.045 ( 3.854 6.675 0.000) 7.708 19.102 ( 3.641 6.307 0.000) 7.282 20.718 ( -1.575 -2.728 0.000) 3.150 20.758 ( 3.870 6.702 0.000) 7.739 107.936 ( -0.975 -1.688 0.000) 1.950 107.956 ( -1.476 -2.556 0.000) 2.951 ======================= Grid point 50 (22/81) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( -1.295 -4.107 0.000) 4.306 2.468 ( 2.190 2.137 0.000) 3.059 3.634 ( 5.745 17.574 0.000) 18.489 4.004 ( 5.755 17.267 0.000) 18.200 4.399 ( 6.279 8.468 0.000) 10.542 4.707 ( 6.706 14.533 0.000) 16.005 4.903 ( -1.446 6.812 0.000) 6.964 4.997 ( -4.441 17.233 0.000) 17.796 5.213 ( 7.905 2.165 0.000) 8.196 5.393 ( -3.783 -4.979 0.000) 6.254 6.533 ( 9.826 4.113 0.000) 10.652 6.649 ( 8.624 2.569 0.000) 8.998 9.570 ( 4.948 2.865 0.000) 5.718 9.688 ( 4.365 4.061 0.000) 5.962 10.051 ( -1.430 0.127 0.000) 1.435 10.071 ( -1.925 -0.248 0.000) 1.940 10.936 ( -7.529 -12.043 0.000) 14.203 10.958 ( -10.387 -17.308 0.000) 20.186 19.180 ( 1.456 10.186 0.000) 10.290 19.221 ( 1.129 8.695 0.000) 8.768 20.655 ( -0.909 -4.544 0.000) 4.634 20.859 ( 5.358 -2.929 0.000) 6.107 107.905 ( -0.820 -1.339 0.000) 1.570 107.913 ( -1.077 -1.528 0.000) 1.869 ======================= Grid point 51 (23/81) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 2.829 0.390 0.000) 2.856 2.472 ( -1.054 -2.155 0.000) 2.399 3.827 ( 0.229 11.286 0.000) 11.289 4.214 ( -0.609 15.234 0.000) 15.246 4.593 ( 6.475 7.932 0.000) 10.240 4.872 ( 1.221 1.361 0.000) 1.828 4.889 ( -6.077 6.910 0.000) 9.202 5.078 ( -7.452 19.766 0.000) 21.124 5.309 ( -0.624 0.334 0.000) 0.708 5.390 ( -0.934 13.573 0.000) 13.605 6.705 ( 9.478 -4.069 0.000) 10.315 6.791 ( 8.828 -5.259 0.000) 10.276 9.732 ( 10.303 1.427 0.000) 10.401 9.831 ( 6.506 3.570 0.000) 7.421 10.029 ( -1.615 1.076 0.000) 1.941 10.039 ( -1.815 0.921 0.000) 2.035 10.605 ( -10.117 -14.340 0.000) 17.550 10.683 ( -6.741 -12.041 0.000) 13.800 19.288 ( -2.634 12.631 0.000) 12.903 19.308 ( -2.409 10.316 0.000) 10.594 20.604 ( 1.709 -6.714 0.000) 6.928 20.896 ( 6.332 -9.413 0.000) 11.344 107.883 ( -0.353 -0.901 0.000) 0.968 107.888 ( -0.561 -0.717 0.000) 0.910 ======================= Grid point 52 (24/81) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 0.194 -0.336 0.000) 0.388 2.435 ( 1.019 -1.765 0.000) 2.038 3.884 ( -4.200 7.274 0.000) 8.399 4.286 ( -7.060 12.228 0.000) 14.120 4.760 ( -0.648 1.122 0.000) 1.295 4.800 ( -3.378 5.851 0.000) 6.757 4.873 ( -1.463 2.534 0.000) 2.926 5.119 ( -8.174 14.157 0.000) 16.347 5.315 ( -4.802 8.318 0.000) 9.605 5.455 ( -8.068 13.975 0.000) 16.137 6.769 ( 5.426 -9.398 0.000) 10.852 6.842 ( 5.721 -9.909 0.000) 11.442 9.870 ( 4.348 -7.531 0.000) 8.696 9.921 ( 0.593 -1.026 0.000) 1.185 10.019 ( -0.944 1.635 0.000) 1.887 10.032 ( -0.802 1.389 0.000) 1.604 10.406 ( 1.765 -3.056 0.000) 3.529 10.540 ( 3.177 -5.503 0.000) 6.354 19.330 ( -7.060 12.228 0.000) 14.120 19.340 ( -5.726 9.918 0.000) 11.452 20.584 ( 4.032 -6.983 0.000) 8.063 20.902 ( 6.865 -11.890 0.000) 13.730 107.875 ( 0.297 -0.514 0.000) 0.593 107.879 ( 0.074 -0.128 0.000) 0.147 ======================= Grid point 66 (25/81) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 1.086 1.881 0.000) 2.172 2.470 ( -1.080 -1.870 0.000) 2.159 3.881 ( 4.393 7.609 0.000) 8.786 4.307 ( 7.202 12.475 0.000) 14.405 4.575 ( 4.960 8.591 0.000) 9.920 4.854 ( 1.350 2.339 0.000) 2.700 4.983 ( 0.225 0.390 0.000) 0.450 5.189 ( -2.507 -4.342 0.000) 5.014 5.399 ( 10.575 18.316 0.000) 21.150 5.499 ( 9.057 15.688 0.000) 18.115 6.577 ( 0.184 0.319 0.000) 0.368 6.661 ( -0.729 -1.262 0.000) 1.458 9.645 ( 2.554 4.423 0.000) 5.108 9.789 ( 3.235 5.603 0.000) 6.469 10.050 ( -0.081 -0.140 0.000) 0.161 10.061 ( -0.375 -0.650 0.000) 0.750 10.621 ( -8.724 -15.110 0.000) 17.448 10.681 ( -7.352 -12.733 0.000) 14.703 19.384 ( 5.438 9.418 0.000) 10.875 19.391 ( 4.434 7.680 0.000) 8.868 20.555 ( -2.767 -4.792 0.000) 5.533 20.774 ( -2.968 -5.141 0.000) 5.936 107.881 ( -0.550 -0.953 0.000) 1.101 107.889 ( -0.498 -0.862 0.000) 0.996 ======================= Grid point 67 (26/81) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 2.039 3.882 0.000) 4.385 2.407 ( -1.485 -4.196 0.000) 4.451 3.972 ( 0.033 3.907 0.000) 3.907 4.486 ( -1.044 11.126 0.000) 11.175 4.736 ( 4.869 5.737 0.000) 7.525 4.882 ( 0.829 0.418 0.000) 0.928 4.928 ( -5.545 -0.605 0.000) 5.578 5.104 ( 0.940 -6.479 0.000) 6.547 5.712 ( -3.839 26.400 0.000) 26.677 5.773 ( -2.813 21.511 0.000) 21.694 6.559 ( 4.485 -10.453 0.000) 11.374 6.617 ( 4.555 -11.996 0.000) 12.831 9.729 ( 4.336 -1.457 0.000) 4.574 9.889 ( 2.717 2.080 0.000) 3.422 10.046 ( -0.645 0.534 0.000) 0.837 10.051 ( -0.372 0.189 0.000) 0.417 10.390 ( -3.978 -6.195 0.000) 7.362 10.468 ( -2.930 -8.636 0.000) 9.120 19.508 ( -1.251 8.933 0.000) 9.020 19.528 ( -0.979 9.851 0.000) 9.899 20.484 ( 0.125 -4.042 0.000) 4.044 20.681 ( 2.855 -11.167 0.000) 11.526 107.868 ( -0.090 -0.532 0.000) 0.539 107.878 ( -0.147 -0.295 0.000) 0.329 ======================= Grid point 82 (27/81) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -2.553 -4.423 0.000) 5.107 2.311 ( 2.553 4.423 0.000) 5.107 4.008 ( -0.000 -0.000 0.000) 0.000 4.614 ( -0.000 -0.000 0.000) 0.000 4.833 ( -2.279 -3.947 0.000) 4.558 4.833 ( 2.279 3.947 0.000) 4.558 4.977 ( -2.644 -4.579 0.000) 5.288 4.977 ( 2.644 4.579 0.000) 5.288 6.094 ( -0.088 -0.152 0.000) 0.176 6.094 ( 0.088 0.152 0.000) 0.176 6.360 ( -0.000 -0.000 0.000) 0.000 6.390 ( -0.000 -0.000 0.000) 0.000 9.706 ( -0.000 -0.000 0.000) 0.000 9.911 ( -0.000 -0.000 0.000) 0.000 10.051 ( -0.033 -0.058 0.000) 0.067 10.051 ( 0.033 0.058 0.000) 0.067 10.356 ( -1.132 -1.960 0.000) 2.264 10.356 ( 1.132 1.960 0.000) 2.264 19.624 ( -0.573 -0.993 0.000) 1.146 19.624 ( 0.573 0.993 0.000) 1.146 20.494 ( -2.884 -4.996 0.000) 5.769 20.494 ( 2.884 4.996 0.000) 5.769 107.863 ( -0.000 -0.000 0.000) 0.000 107.875 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 241 (28/81) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -0.000 0.000 26.232) 26.232 0.552 ( 0.000 -0.000 26.232) 26.232 1.083 ( -0.000 0.000 52.048) 52.048 1.806 ( 0.000 0.000 -10.686) 10.686 1.806 ( -0.000 0.000 -10.686) 10.686 3.825 ( 0.000 0.000 -28.740) 28.740 4.059 ( -0.000 0.000 4.319) 4.319 4.059 ( -0.000 -0.000 4.319) 4.319 4.366 ( 0.000 0.000 -2.762) 2.762 4.366 ( 0.000 0.000 -2.762) 2.762 6.765 ( -0.000 0.000 17.264) 17.264 7.768 ( 0.000 0.000 -7.966) 7.966 10.171 ( 0.000 0.000 0.193) 0.193 10.171 ( 0.000 0.000 0.193) 0.193 10.186 ( 0.000 -0.000 -0.134) 0.134 10.186 ( 0.000 -0.000 -0.134) 0.134 11.321 ( 0.000 0.000 0.180) 0.180 11.325 ( 0.000 0.000 0.088) 0.088 18.737 ( 0.000 0.000 -0.253) 0.253 18.737 ( 0.000 0.000 -0.253) 0.253 18.749 ( -0.000 -0.000 -0.517) 0.517 18.749 ( 0.000 0.000 -0.517) 0.517 108.337 ( -0.000 0.000 0.009) 0.009 108.345 ( -0.000 0.000 -0.162) 0.162 ======================= Grid point 242 (29/81) ======================= q-point: ( 0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 18.474 10.666 17.932) 27.868 0.901 ( 17.178 9.918 23.222) 30.541 1.499 ( 34.535 19.939 30.505) 50.208 1.900 ( 7.802 4.504 -10.150) 13.571 2.081 ( 21.083 12.172 -10.919) 26.681 3.721 ( -7.552 -4.360 -22.609) 24.233 4.060 ( 0.097 0.056 4.331) 4.332 4.219 ( 12.500 7.217 2.461) 14.642 4.367 ( 0.168 0.097 -2.768) 2.774 4.778 ( 22.433 12.951 -20.367) 32.951 6.647 ( -9.257 -5.345 14.104) 17.697 6.930 ( -37.277 -21.522 29.697) 52.294 9.922 ( -7.623 -4.401 10.257) 13.517 10.166 ( -0.500 -0.289 0.195) 0.610 10.181 ( -0.448 -0.259 -0.131) 0.534 10.319 ( 10.492 6.058 -2.381) 12.347 11.147 ( -12.892 -7.443 3.503) 15.293 11.830 ( 13.337 7.700 -22.850) 27.555 18.723 ( -0.224 -0.129 0.329) 0.418 18.781 ( 1.766 1.019 -0.965) 2.255 18.969 ( 17.673 10.204 0.922) 20.428 19.764 ( 44.130 25.479 -47.262) 69.501 108.209 ( -6.252 -3.609 6.027) 9.404 108.307 ( -2.500 -1.444 -0.202) 2.894 ======================= Grid point 243 (30/81) ======================= q-point: ( 0.13 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 17.040 9.838 17.332) 26.221 1.297 ( 22.462 12.968 11.105) 28.214 2.150 ( 13.258 7.655 -8.956) 17.736 2.426 ( 41.257 23.820 12.720) 49.309 2.626 ( 22.052 12.732 -15.243) 29.678 3.533 ( -6.505 -3.756 -10.008) 12.513 4.065 ( 0.336 0.194 4.393) 4.410 4.375 ( 0.538 0.310 -2.788) 2.856 4.608 ( 20.320 11.732 3.585) 23.736 5.213 ( 15.523 8.962 -15.068) 23.417 6.335 ( -16.883 -9.748 17.666) 26.309 6.392 ( -11.884 -6.861 7.874) 15.821 9.784 ( -5.402 -3.119 6.224) 8.812 10.147 ( -1.104 -0.637 0.199) 1.290 10.164 ( -1.045 -0.603 -0.135) 1.214 10.410 ( -9.364 -5.407 -11.750) 15.968 10.964 ( 3.832 2.213 14.085) 14.764 11.949 ( -0.058 -0.033 -13.721) 13.721 18.733 ( 1.067 0.616 0.829) 1.484 18.821 ( 1.566 0.904 -1.127) 2.131 19.482 ( 24.594 14.199 2.888) 28.545 20.395 ( 15.528 8.965 -27.697) 32.994 108.107 ( -3.120 -1.801 3.634) 5.117 108.229 ( -3.963 -2.288 -0.535) 4.607 ======================= Grid point 244 (31/81) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 16.810 9.705 9.171) 21.467 1.824 ( 22.527 13.006 7.663) 27.117 2.494 ( 15.868 9.161 -7.752) 19.895 2.850 ( -3.464 -2.000 -21.906) 22.268 3.352 ( 35.820 20.680 5.515) 41.727 3.608 ( 14.608 8.434 5.732) 17.815 4.077 ( 0.685 0.395 4.553) 4.621 4.393 ( 0.998 0.576 -2.818) 3.044 5.126 ( 22.789 13.157 5.151) 26.814 5.516 ( 9.800 5.658 -2.759) 11.647 6.068 ( -6.023 -3.478 2.149) 7.279 6.141 ( -8.141 -4.700 1.579) 9.532 9.661 ( -4.984 -2.878 3.609) 6.794 10.052 ( -16.267 -9.392 -5.751) 19.644 10.114 ( -1.813 -1.047 0.199) 2.103 10.131 ( -1.792 -1.035 -0.157) 2.076 11.168 ( 8.815 5.089 8.653) 13.359 11.883 ( -5.290 -3.054 -8.120) 10.161 18.769 ( 1.959 1.131 0.955) 2.455 18.852 ( 1.097 0.633 -0.875) 1.540 20.045 ( 22.751 13.135 2.978) 26.439 20.647 ( 7.839 4.526 -12.718) 15.611 108.045 ( -2.380 -1.374 1.640) 3.201 108.132 ( -4.230 -2.442 -0.622) 4.923 ======================= Grid point 245 (32/81) ======================= q-point: ( 0.27 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 13.741 7.933 3.390) 16.225 2.330 ( 20.717 11.961 5.598) 24.569 2.656 ( -9.658 -5.576 -11.612) 16.100 2.869 ( 15.972 9.221 -6.871) 19.681 3.955 ( 16.423 9.482 5.358) 19.706 4.096 ( 0.920 0.531 4.824) 4.940 4.118 ( 25.331 14.625 -0.364) 29.252 4.419 ( 1.141 0.659 -2.820) 3.112 5.460 ( 0.890 0.514 6.777) 6.855 5.669 ( 2.569 1.483 6.129) 6.809 6.030 ( 9.491 5.480 -5.247) 12.151 6.219 ( 13.293 7.675 -5.040) 16.155 9.566 ( -2.758 -1.592 2.087) 3.807 9.753 ( -8.539 -4.930 -2.159) 10.094 10.064 ( -2.429 -1.403 0.196) 2.812 10.081 ( -2.459 -1.420 -0.179) 2.846 11.292 ( 1.406 0.812 4.547) 4.829 11.708 ( -9.668 -5.582 -4.690) 12.109 18.816 ( 1.820 1.051 0.826) 2.258 18.875 ( 1.046 0.604 -0.494) 1.305 20.506 ( 16.278 9.398 1.976) 18.900 20.807 ( 6.711 3.875 -5.105) 9.280 107.993 ( -2.109 -1.218 0.611) 2.511 108.039 ( -3.672 -2.120 -0.469) 4.266 ======================= Grid point 246 (33/81) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 4.506 2.602 0.587) 5.237 2.496 ( -2.153 -1.243 -3.883) 4.611 2.774 ( 17.206 9.934 4.194) 20.305 3.219 ( 13.815 7.976 -6.385) 17.182 4.117 ( 0.837 0.483 5.160) 5.249 4.262 ( 10.493 6.058 4.135) 12.803 4.441 ( 0.648 0.374 -2.732) 2.833 4.588 ( 14.797 8.543 -4.092) 17.569 5.390 ( -3.923 -2.265 4.463) 6.359 5.575 ( -6.240 -3.603 0.870) 7.258 6.455 ( 20.049 11.575 -0.486) 23.155 6.594 ( 16.837 9.721 -2.909) 19.658 9.562 ( 3.100 1.790 1.476) 3.872 9.669 ( 1.123 0.648 -0.917) 1.588 10.004 ( -2.584 -1.492 0.186) 2.990 10.021 ( -2.660 -1.536 -0.176) 3.076 11.232 ( -6.277 -3.624 1.964) 7.509 11.435 ( -13.737 -7.931 -2.472) 16.054 18.847 ( 0.843 0.486 0.843) 1.287 18.905 ( 1.415 0.817 -0.454) 1.696 20.772 ( 6.783 3.916 2.256) 8.151 20.992 ( 9.069 5.236 -2.633) 10.797 107.948 ( -1.782 -1.029 0.133) 2.062 107.964 ( -2.665 -1.539 -0.248) 3.087 ======================= Grid point 247 (34/81) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 0.330 0.190 2.087) 2.121 2.521 ( 0.890 0.514 -2.282) 2.502 3.116 ( 11.895 6.867 3.209) 14.105 3.494 ( 9.418 5.437 -6.170) 12.503 4.133 ( 0.576 0.333 5.423) 5.464 4.446 ( -0.211 -0.122 -2.523) 2.535 4.470 ( 8.004 4.621 2.838) 9.668 4.814 ( 4.717 2.724 -5.231) 7.552 5.308 ( -2.977 -1.719 2.560) 4.286 5.459 ( -3.242 -1.872 -0.778) 3.823 6.845 ( 12.832 7.408 1.045) 14.853 6.935 ( 11.556 6.672 -1.020) 13.382 9.726 ( 10.591 6.115 1.003) 12.271 9.792 ( 9.211 5.318 -0.423) 10.645 9.949 ( -2.010 -1.160 0.168) 2.327 9.964 ( -2.088 -1.205 -0.156) 2.416 11.017 ( -11.993 -6.924 0.382) 13.853 11.081 ( -15.944 -9.205 -1.038) 18.440 18.861 ( 0.471 0.272 0.965) 1.108 18.934 ( 0.950 0.548 -0.654) 1.277 20.874 ( 2.815 1.625 3.723) 4.942 21.180 ( 6.367 3.676 -3.056) 7.961 107.910 ( -1.433 -0.827 0.026) 1.655 107.918 ( -1.344 -0.776 -0.138) 1.558 ======================= Grid point 248 (35/81) ======================= q-point: ( 0.47 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 2.559 1.477 2.142) 3.649 2.495 ( -2.257 -1.303 -1.013) 2.796 3.311 ( 4.444 2.566 2.621) 5.762 3.643 ( 3.238 1.870 -5.936) 7.016 4.144 ( 0.308 0.178 5.397) 5.409 4.437 ( -0.379 -0.219 -2.289) 2.330 4.652 ( 7.603 4.390 0.682) 8.806 4.808 ( -4.494 -2.594 -2.679) 5.840 5.273 ( -0.171 -0.098 0.929) 0.950 5.415 ( -0.914 -0.527 -2.080) 2.332 7.044 ( 4.317 2.492 1.514) 5.209 7.111 ( 3.584 2.069 -0.079) 4.139 9.916 ( -0.763 -0.441 0.155) 0.895 9.929 ( -0.791 -0.457 -0.142) 0.925 9.969 ( 7.736 4.466 1.266) 9.022 10.077 ( 13.004 7.508 -1.004) 15.049 10.671 ( -14.518 -8.382 1.048) 16.797 10.789 ( -8.204 -4.737 -1.496) 9.590 18.869 ( 0.205 0.119 0.985) 1.014 18.948 ( 0.278 0.160 -0.762) 0.826 20.916 ( 0.882 0.509 4.510) 4.624 21.279 ( 2.108 1.217 -3.532) 4.289 107.887 ( -0.513 -0.296 0.088) 0.599 107.898 ( -0.428 -0.247 -0.148) 0.516 ======================= Grid point 257 (36/81) ======================= q-point: ( 0.07 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 9.499 16.453 19.215) 27.021 1.185 ( 13.838 23.968 12.139) 30.221 2.065 ( 9.921 17.184 -2.914) 20.055 2.181 ( 21.432 37.121 10.213) 44.063 2.468 ( 13.331 23.091 -13.394) 29.838 3.573 ( -5.072 -8.785 -14.276) 17.513 4.072 ( 0.612 1.060 4.362) 4.530 4.365 ( 1.171 2.028 -1.450) 2.754 4.501 ( 10.127 17.541 1.599) 20.318 5.102 ( 9.291 16.092 -17.584) 25.583 6.452 ( -11.960 -20.716 22.080) 32.554 6.463 ( -6.790 -11.760 9.402) 16.517 9.817 ( -3.190 -5.525 7.108) 9.551 10.156 ( -0.411 -0.712 0.236) 0.855 10.168 ( -0.635 -1.099 -0.219) 1.288 10.445 ( -0.082 -0.142 -10.451) 10.452 10.965 ( -2.422 -4.195 12.529) 13.433 11.939 ( 0.976 1.691 -15.780) 15.901 18.771 ( 1.108 1.919 -0.069) 2.217 18.771 ( 0.703 1.218 -0.201) 1.421 19.332 ( 13.561 23.488 2.387) 27.226 20.282 ( 11.440 19.815 -33.491) 40.560 108.128 ( -2.081 -3.605 4.382) 6.044 108.253 ( -2.134 -3.696 -0.462) 4.292 ======================= Grid point 258 (37/81) ======================= q-point: ( 0.13 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 13.202 14.238 11.127) 22.379 1.701 ( 15.866 25.053 8.177) 30.760 2.401 ( 11.122 16.814 -7.077) 21.366 2.827 ( 5.319 4.451 -22.012) 23.079 3.026 ( 29.646 32.235 6.928) 44.339 3.494 ( 5.127 3.347 3.172) 6.896 4.102 ( 0.148 3.597 4.459) 5.731 4.403 ( 0.872 2.683 -2.263) 3.617 4.936 ( 16.783 19.737 3.550) 26.150 5.392 ( 9.872 7.729 -7.548) 14.634 6.133 ( -7.486 -8.777 8.219) 14.164 6.215 ( -8.130 -9.916 3.385) 13.262 9.702 ( -3.953 -4.702 4.359) 7.532 10.112 ( -4.459 -7.404 -2.277) 8.938 10.136 ( -1.235 -0.738 0.240) 1.458 10.232 ( -9.724 -7.840 -5.792) 13.768 11.085 ( 7.585 8.369 10.671) 15.539 11.909 ( -2.561 -4.111 -9.652) 10.799 18.785 ( -0.404 3.818 0.555) 3.879 18.835 ( 2.535 1.259 -0.538) 2.881 19.843 ( 18.196 20.059 3.075) 27.256 20.564 ( 7.240 6.961 -16.971) 19.720 108.066 ( -1.914 -2.214 2.210) 3.667 108.167 ( -3.214 -3.703 -0.626) 4.943 ======================= Grid point 259 (38/81) ======================= q-point: ( 0.20 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 13.373 11.394 4.721) 18.192 2.219 ( 14.444 24.158 5.351) 28.651 2.718 ( -4.179 -4.382 -14.289) 15.519 2.796 ( 8.286 14.571 -7.160) 18.227 3.765 ( 19.488 16.641 4.743) 26.062 3.832 ( 21.788 15.037 2.532) 26.594 4.154 ( -0.273 8.043 4.612) 9.276 4.452 ( 0.059 5.318 -2.362) 5.819 5.393 ( 10.790 10.137 6.174) 16.040 5.576 ( 8.278 1.281 4.588) 9.551 6.000 ( -3.171 -3.369 -3.834) 6.009 6.096 ( 6.240 2.388 -3.733) 7.653 9.595 ( -3.244 -3.426 2.501) 5.340 9.837 ( -9.293 -10.320 -3.001) 14.208 10.099 ( -2.269 -0.510 0.249) 2.338 10.127 ( -3.272 -0.082 -0.420) 3.300 11.257 ( 4.063 3.030 5.894) 7.773 11.774 ( -6.029 -7.794 -5.726) 11.397 18.827 ( 0.344 4.251 0.770) 4.334 18.885 ( 0.760 2.989 -0.489) 3.122 20.325 ( 16.660 13.850 2.241) 21.780 20.720 ( 6.162 2.428 -7.416) 9.943 108.013 ( -1.838 -1.784 0.943) 2.730 108.074 ( -3.301 -3.151 -0.547) 4.596 ======================= Grid point 260 (39/81) ======================= q-point: ( 0.27 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 9.111 6.894 0.667) 11.445 2.491 ( -2.540 -7.491 -6.401) 10.176 2.718 ( 9.467 22.686 4.658) 25.020 3.160 ( 9.504 18.770 -5.786) 21.820 4.124 ( 11.053 7.259 3.942) 13.799 4.167 ( 1.723 7.569 3.886) 8.681 4.407 ( 13.616 12.481 -1.591) 18.539 4.513 ( -0.093 8.921 -2.458) 9.254 5.412 ( -2.358 -4.511 5.925) 7.811 5.627 ( -4.200 -4.649 2.389) 6.706 6.210 ( 19.594 10.608 -2.131) 22.384 6.383 ( 16.719 8.079 -4.241) 19.047 9.540 ( 0.142 -0.756 1.608) 1.782 9.665 ( -2.066 -3.288 -1.213) 4.069 10.048 ( -3.051 -0.256 0.211) 3.069 10.067 ( -3.465 -0.129 -0.215) 3.474 11.270 ( -2.442 -3.334 2.838) 5.013 11.543 ( -9.683 -10.818 -3.157) 14.858 18.873 ( -0.414 4.620 0.782) 4.704 18.926 ( -0.227 4.530 -0.398) 4.553 20.668 ( 9.990 5.988 1.526) 11.747 20.862 ( 9.062 1.496 -2.848) 9.616 107.966 ( -1.678 -1.490 0.300) 2.263 107.993 ( -2.743 -2.331 -0.334) 3.615 ======================= Grid point 261 (40/81) ======================= q-point: ( 0.33 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -0.192 -2.199 0.883) 2.377 2.471 ( 4.328 -0.595 -2.628) 5.098 3.096 ( 7.129 20.576 3.706) 22.089 3.479 ( 6.029 16.895 -5.578) 18.786 4.221 ( -3.213 10.239 4.381) 11.591 4.362 ( 8.005 4.613 2.861) 9.672 4.527 ( -2.967 7.606 -1.622) 8.323 4.739 ( 8.406 6.222 -4.744) 11.484 5.332 ( -2.196 -3.221 3.307) 5.112 5.490 ( -4.193 -4.707 -0.182) 6.306 6.647 ( 17.736 7.178 0.448) 19.138 6.754 ( 15.997 5.933 -1.818) 17.158 9.614 ( 7.380 3.374 1.182) 8.201 9.696 ( 5.890 2.096 -0.627) 6.283 9.992 ( -3.148 0.212 0.166) 3.159 10.006 ( -3.323 0.055 -0.151) 3.327 11.115 ( -8.181 -8.018 0.908) 11.491 11.223 ( -12.958 -12.930 -1.441) 18.362 18.904 ( -1.700 5.348 0.847) 5.676 18.966 ( -0.986 5.203 -0.530) 5.322 20.809 ( 4.821 -0.412 2.838) 5.610 21.054 ( 9.985 0.641 -2.596) 10.337 107.925 ( -1.395 -1.156 0.048) 1.812 107.934 ( -1.781 -1.442 -0.141) 2.296 ======================= Grid point 262 (41/81) ======================= q-point: ( 0.40 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 3.069 -1.187 2.390) 4.066 2.500 ( -0.062 -2.038 -1.955) 2.825 3.359 ( 1.521 16.047 2.974) 16.391 3.694 ( 0.677 13.457 -5.241) 14.457 4.259 ( -5.498 12.396 4.323) 14.233 4.485 ( -0.935 4.600 -0.871) 4.774 4.586 ( 4.191 6.287 0.958) 7.616 4.844 ( -0.594 0.409 -4.078) 4.141 5.274 ( -0.965 -1.343 1.406) 2.171 5.411 ( -0.794 -3.021 -1.435) 3.438 6.939 ( 10.208 1.875 1.336) 10.465 7.016 ( 9.220 1.276 -0.451) 9.319 9.844 ( 11.341 5.021 0.743) 12.425 9.896 ( 12.769 4.468 -0.376) 13.533 9.950 ( -1.976 1.276 0.136) 2.357 9.959 ( -2.205 0.769 -0.070) 2.337 10.824 ( -14.158 -12.285 0.324) 18.748 10.878 ( -10.245 -10.205 -0.869) 14.486 18.923 ( -2.628 5.941 0.865) 6.553 18.993 ( -2.042 5.261 -0.676) 5.684 20.863 ( 3.565 -2.798 4.034) 6.067 21.192 ( 6.725 -2.564 -3.262) 7.902 107.895 ( -0.909 -0.645 0.068) 1.117 107.902 ( -0.696 -0.735 -0.097) 1.017 ======================= Grid point 263 (42/81) ======================= q-point: ( 0.47 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 1.539 -2.665 1.970) 3.654 2.469 ( 0.512 -0.887 -0.931) 1.385 3.456 ( -6.291 10.896 2.706) 12.869 3.767 ( -5.562 9.633 -4.906) 12.157 4.275 ( -7.339 12.711 4.050) 15.226 4.488 ( -3.113 5.391 -1.441) 6.390 4.730 ( -0.322 0.557 -0.410) 0.763 4.766 ( -0.745 1.290 -1.226) 1.929 5.268 ( 0.157 -0.271 0.250) 0.400 5.388 ( 1.203 -2.083 -2.251) 3.294 7.038 ( 1.809 -3.132 1.523) 3.925 7.100 ( 1.776 -3.076 0.048) 3.552 9.925 ( -0.688 1.191 0.180) 1.387 9.940 ( -0.806 1.397 -0.142) 1.619 10.010 ( 0.414 -0.718 1.181) 1.443 10.131 ( 2.238 -3.876 -1.501) 4.721 10.546 ( 1.220 -2.113 1.855) 3.065 10.708 ( 1.634 -2.830 -1.744) 3.704 18.931 ( -3.398 5.885 0.846) 6.848 19.001 ( -2.901 5.024 -0.718) 5.845 20.880 ( 2.322 -4.022 4.408) 6.403 21.237 ( 3.013 -5.218 -3.525) 6.981 107.884 ( 0.017 -0.029 0.105) 0.110 107.893 ( 0.134 -0.233 -0.095) 0.285 ======================= Grid point 274 (43/81) ======================= q-point: ( 0.13 0.13 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 8.880 15.381 5.038) 18.461 2.231 ( 14.891 25.792 4.147) 30.070 2.749 ( -5.049 -8.745 -15.825) 18.772 2.790 ( 11.980 20.750 -5.407) 24.562 3.668 ( 17.019 29.478 1.966) 34.094 3.708 ( 8.852 15.332 5.933) 18.672 4.212 ( 4.335 7.509 4.555) 9.794 4.480 ( 2.825 4.894 -1.572) 5.866 5.358 ( 11.781 20.406 4.075) 23.913 5.479 ( -0.003 -0.005 3.603) 3.603 6.024 ( -4.485 -7.768 -1.638) 9.118 6.048 ( 1.123 1.945 -3.142) 3.863 9.606 ( -2.598 -4.499 2.654) 5.834 9.865 ( -7.380 -12.782 -3.175) 15.097 10.118 ( -0.633 -1.096 0.336) 1.310 10.162 ( -1.104 -1.913 -0.810) 2.352 11.233 ( 2.982 5.164 6.415) 8.759 11.783 ( -4.851 -8.402 -6.045) 11.431 18.858 ( 1.892 3.277 0.488) 3.815 18.890 ( 2.339 4.051 -0.195) 4.682 20.243 ( 10.914 18.903 2.272) 21.945 20.672 ( 2.347 4.065 -8.440) 9.657 108.020 ( -1.306 -2.261 1.089) 2.829 108.087 ( -2.324 -4.025 -0.569) 4.682 ======================= Grid point 275 (44/81) ======================= q-point: ( 0.20 0.13 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 8.651 10.924 0.638) 13.949 2.463 ( -3.850 -8.273 -8.557) 12.509 2.812 ( 9.738 24.771 4.965) 27.075 3.206 ( 10.385 21.958 -4.686) 24.738 4.018 ( 10.220 11.120 3.811) 15.577 4.144 ( 11.443 13.765 -0.243) 17.901 4.415 ( 4.894 16.475 2.377) 17.350 4.600 ( 2.603 9.104 -1.356) 9.565 5.398 ( -2.953 -6.015 7.149) 9.798 5.619 ( 1.012 -1.424 3.589) 3.991 6.038 ( 10.349 9.090 -3.637) 14.246 6.218 ( 10.541 8.657 -5.394) 14.668 9.536 ( -1.190 -2.157 1.635) 2.956 9.669 ( -3.545 -5.883 -1.379) 7.006 10.090 ( -1.756 -0.512 0.312) 1.856 10.121 ( -2.348 -0.587 -0.367) 2.448 11.267 ( -1.023 -2.388 3.302) 4.202 11.572 ( -7.473 -12.181 -3.410) 14.692 18.928 ( 0.978 5.667 0.720) 5.796 18.975 ( 1.427 5.689 -0.315) 5.874 20.577 ( 9.270 10.721 0.926) 14.203 20.742 ( 4.213 -0.130 -3.039) 5.197 107.975 ( -1.389 -1.900 0.433) 2.393 108.010 ( -2.302 -3.063 -0.381) 3.851 ======================= Grid point 276 (45/81) ======================= q-point: ( 0.27 0.13 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( -1.848 -3.185 -0.853) 3.780 2.381 ( 5.535 0.916 -2.613) 6.189 3.226 ( 6.579 25.421 3.972) 26.557 3.574 ( 6.515 21.022 -4.394) 22.443 4.269 ( 8.028 7.267 2.727) 11.166 4.393 ( 2.534 14.718 1.991) 15.067 4.646 ( 2.729 12.034 -2.024) 12.505 4.730 ( 0.031 11.693 -1.693) 11.815 5.309 ( -0.104 -5.059 4.862) 7.017 5.511 ( -4.593 -6.490 -0.039) 7.951 6.407 ( 17.145 8.389 -0.352) 19.091 6.531 ( 15.152 6.401 -2.850) 16.693 9.543 ( 3.339 1.112 1.268) 3.741 9.634 ( 2.589 0.319 -0.781) 2.723 10.049 ( -2.653 0.224 0.226) 2.672 10.069 ( -3.205 0.159 -0.212) 3.216 11.151 ( -5.736 -8.449 1.242) 10.287 11.280 ( -10.105 -14.996 -1.585) 18.152 19.001 ( -0.686 7.949 0.719) 8.011 19.051 ( -0.437 7.538 -0.407) 7.561 20.727 ( 3.084 -0.251 1.446) 3.416 20.873 ( 9.971 -0.342 -1.738) 10.127 107.935 ( -1.239 -1.509 0.139) 1.957 107.948 ( -1.808 -2.027 -0.167) 2.721 ======================= Grid point 277 (46/81) ======================= q-point: ( 0.33 0.13 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 1.572 -2.780 2.182) 3.868 2.466 ( 2.094 -0.427 -2.803) 3.525 3.532 ( 1.599 20.756 3.284) 21.075 3.844 ( 1.567 18.040 -3.988) 18.541 4.459 ( 5.554 7.598 1.818) 9.586 4.555 ( -4.008 20.178 3.083) 20.802 4.710 ( -5.493 9.401 -1.768) 11.030 4.850 ( 1.385 5.971 -2.658) 6.681 5.278 ( -0.583 -1.353 1.256) 1.935 5.388 ( -1.758 -5.319 -0.787) 5.657 6.738 ( 14.115 1.777 0.902) 14.255 6.825 ( 13.159 0.947 -1.038) 13.233 9.688 ( 10.374 3.538 0.896) 10.997 9.752 ( 8.132 3.342 -0.533) 8.808 10.007 ( -2.702 1.098 0.123) 2.919 10.018 ( -3.102 0.944 -0.108) 3.244 10.910 ( -10.382 -12.921 0.095) 16.575 10.934 ( -10.421 -14.418 -0.441) 17.795 19.060 ( -2.953 9.893 0.596) 10.341 19.108 ( -2.429 8.697 -0.494) 9.044 20.755 ( 3.626 -4.696 3.037) 6.665 21.013 ( 8.669 -4.751 -2.660) 10.237 107.903 ( -0.914 -1.007 0.079) 1.362 107.908 ( -1.021 -1.152 -0.018) 1.539 ======================= Grid point 278 (47/81) ======================= q-point: ( 0.40 0.13 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 3.385 -1.533 2.308) 4.374 2.456 ( -0.538 -2.174 -1.865) 2.914 3.692 ( -4.077 15.142 3.092) 15.983 3.985 ( -4.295 14.486 -3.370) 15.481 4.608 ( -2.775 14.899 0.664) 15.170 4.644 ( -7.471 15.852 1.820) 17.619 4.724 ( -1.125 8.153 -0.160) 8.232 4.845 ( -5.062 0.453 -1.379) 5.266 5.272 ( -0.175 2.024 -0.817) 2.189 5.337 ( 0.584 -4.053 -1.770) 4.461 6.919 ( 7.594 -3.861 1.369) 8.629 6.986 ( 7.045 -4.260 -0.119) 8.234 9.912 ( 6.631 1.740 0.314) 6.863 9.947 ( 9.803 0.171 -0.513) 9.818 9.988 ( 0.296 1.800 0.166) 1.832 9.994 ( -0.122 2.209 0.043) 2.213 10.570 ( -9.545 -11.377 1.150) 14.895 10.678 ( -4.837 -9.267 -1.233) 10.526 19.093 ( -5.111 10.627 0.474) 11.801 19.139 ( -4.294 8.968 -0.537) 9.957 20.765 ( 4.099 -6.625 3.758) 8.650 21.080 ( 6.663 -8.356 -3.212) 11.159 107.885 ( -0.343 -0.338 0.115) 0.495 107.889 ( -0.178 -0.625 0.038) 0.651 ======================= Grid point 290 (48/81) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -4.330 -7.500 -2.071) 8.904 2.324 ( 4.445 7.699 -2.103) 9.136 3.309 ( 12.776 22.128 3.967) 25.857 3.630 ( 11.179 19.363 -3.832) 22.685 4.230 ( 5.773 9.999 2.799) 11.881 4.420 ( 8.149 14.114 -0.502) 16.306 4.720 ( 6.924 11.993 -0.940) 13.880 4.813 ( 6.900 11.952 -0.773) 13.822 5.270 ( -3.108 -5.384 6.510) 9.001 5.517 ( -3.983 -6.899 -0.210) 7.969 6.286 ( 7.717 13.367 -0.765) 15.453 6.418 ( 6.225 10.783 -3.512) 12.937 9.520 ( 0.512 0.886 1.287) 1.644 9.613 ( 0.229 0.396 -0.831) 0.949 10.075 ( -0.543 -0.941 0.283) 1.123 10.101 ( -0.772 -1.337 -0.273) 1.567 11.157 ( -4.895 -8.478 1.336) 9.880 11.290 ( -9.011 -15.607 -1.585) 18.091 19.053 ( 3.807 6.594 0.685) 7.645 19.099 ( 3.628 6.284 -0.349) 7.265 20.718 ( -0.871 -1.509 0.033) 1.743 20.752 ( 3.498 6.058 -0.595) 7.021 107.938 ( -1.014 -1.756 0.185) 2.036 107.954 ( -1.414 -2.449 -0.180) 2.834 ======================= Grid point 291 (49/81) ======================= q-point: ( 0.27 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( -0.502 -2.965 1.881) 3.547 2.433 ( 2.200 1.880 -3.249) 4.351 3.671 ( 5.663 17.549 3.400) 18.750 3.967 ( 5.835 17.494 -3.485) 18.768 4.425 ( 6.087 8.347 2.517) 10.633 4.691 ( 6.671 11.166 -2.484) 13.242 4.889 ( -1.402 13.089 0.652) 13.180 5.018 ( -2.449 16.894 0.791) 17.089 5.237 ( 4.351 -0.669 2.142) 4.896 5.379 ( -3.594 -6.042 -1.384) 7.165 6.536 ( 10.204 4.391 0.399) 11.116 6.629 ( 9.298 3.120 -1.715) 9.956 9.584 ( 4.855 2.929 1.251) 5.807 9.678 ( 4.400 3.912 -0.881) 5.953 10.052 ( -1.480 0.084 0.179) 1.493 10.069 ( -1.882 -0.223 -0.174) 1.903 10.937 ( -7.794 -12.477 0.095) 14.712 10.955 ( -10.104 -16.745 -0.288) 19.559 19.184 ( 1.367 9.961 0.427) 10.064 19.218 ( 1.109 8.747 -0.347) 8.824 20.674 ( -0.210 -4.374 1.826) 4.744 20.840 ( 4.834 -3.070 -1.807) 6.005 107.906 ( -0.824 -1.295 0.144) 1.542 107.913 ( -1.030 -1.446 -0.007) 1.776 ======================= Grid point 292 (50/81) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 2.649 0.168 2.532) 3.669 2.443 ( -0.496 -1.971 -2.775) 3.440 3.866 ( 0.146 11.813 3.641) 12.362 4.181 ( -0.326 15.210 -3.211) 15.548 4.611 ( 5.960 7.610 1.771) 9.827 4.821 ( 0.413 2.789 -3.358) 4.385 4.943 ( -5.285 7.391 3.588) 9.769 5.092 ( -7.932 18.769 1.010) 20.401 5.288 ( -0.813 0.792 -1.639) 1.994 5.370 ( -1.006 12.144 -1.973) 12.344 6.716 ( 9.779 -4.131 0.960) 10.659 6.786 ( 9.278 -5.056 -0.540) 10.580 9.742 ( 9.873 1.596 0.973) 10.048 9.822 ( 6.809 3.348 -0.798) 7.629 10.030 ( -1.634 1.051 0.074) 1.945 10.038 ( -1.801 0.911 -0.101) 2.021 10.613 ( -9.774 -14.022 0.694) 17.106 10.676 ( -7.042 -12.171 -0.705) 14.078 19.289 ( -2.649 12.321 0.082) 12.603 19.305 ( -2.452 10.444 -0.293) 10.732 20.632 ( 2.227 -7.074 2.690) 7.889 20.869 ( 5.950 -9.256 -2.546) 11.294 107.885 ( -0.370 -0.813 0.191) 0.914 107.889 ( -0.538 -0.664 0.104) 0.861 ======================= Grid point 293 (51/81) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 0.366 -0.635 1.895) 2.032 2.415 ( 1.059 -1.834 -1.934) 2.868 3.925 ( -4.553 7.885 3.897) 9.904 4.255 ( -6.914 11.975 -3.016) 14.153 4.757 ( -0.796 1.379 -0.134) 1.598 4.797 ( -2.690 4.660 -0.502) 5.404 4.901 ( -2.305 3.992 2.871) 5.431 5.119 ( -7.252 12.562 -0.423) 14.511 5.299 ( -5.582 9.669 -1.080) 11.216 5.428 ( -8.153 14.122 -2.503) 16.498 6.782 ( 5.549 -9.612 1.150) 11.158 6.842 ( 5.773 -9.998 -0.106) 11.546 9.874 ( 3.919 -6.789 0.424) 7.850 9.916 ( 0.883 -1.529 -0.460) 1.825 10.021 ( -0.907 1.571 0.107) 1.817 10.031 ( -0.789 1.367 -0.149) 1.585 10.420 ( 1.901 -3.293 1.301) 4.019 10.528 ( 3.044 -5.273 -1.113) 6.189 19.329 ( -6.897 11.947 -0.084) 13.795 19.337 ( -5.816 10.074 -0.255) 11.635 20.615 ( 4.377 -7.580 2.926) 9.229 20.872 ( 6.667 -11.547 -2.779) 13.620 107.878 ( 0.243 -0.421 0.217) 0.532 107.881 ( 0.063 -0.108 0.147) 0.193 ======================= Grid point 307 (52/81) ======================= q-point: ( 0.27 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 0.946 1.639 2.580) 3.200 2.437 ( -0.854 -1.479 -3.131) 3.567 3.923 ( 4.696 8.134 4.003) 10.210 4.268 ( 7.067 12.240 -3.677) 14.603 4.597 ( 4.783 8.285 2.072) 9.789 4.816 ( 1.917 3.320 -3.164) 4.970 5.030 ( -0.482 -0.835 4.007) 4.121 5.193 ( -2.971 -5.146 0.211) 5.946 5.395 ( 10.391 17.998 -0.318) 20.784 5.474 ( 9.609 16.644 -2.298) 19.355 6.584 ( 0.216 0.375 0.633) 0.767 6.652 ( -0.489 -0.847 -0.873) 1.311 9.660 ( 2.602 4.507 1.425) 5.396 9.777 ( 3.162 5.477 -1.170) 6.432 10.051 ( -0.114 -0.198 0.079) 0.242 10.060 ( -0.354 -0.613 -0.110) 0.716 10.627 ( -8.556 -14.820 0.560) 17.122 10.676 ( -7.449 -12.902 -0.521) 14.907 19.383 ( 5.294 9.170 -0.034) 10.588 19.388 ( 4.484 7.766 -0.189) 8.970 20.575 ( -2.816 -4.877 1.913) 5.948 20.753 ( -2.984 -5.168 -1.991) 6.291 107.884 ( -0.511 -0.885 0.248) 1.052 107.891 ( -0.468 -0.811 0.106) 0.943 ======================= Grid point 308 (53/81) ======================= q-point: ( 0.33 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 1.728 3.005 1.414) 3.744 2.386 ( -1.094 -3.575 -1.976) 4.228 4.024 ( -0.002 4.573 4.911) 6.710 4.443 ( -0.632 10.307 -4.152) 11.130 4.748 ( 4.036 5.666 1.196) 7.058 4.864 ( 0.363 2.217 -1.485) 2.693 4.957 ( -4.285 -2.386 2.481) 5.496 5.097 ( 0.470 -6.524 -0.700) 6.578 5.706 ( -3.953 26.430 -0.459) 26.728 5.757 ( -2.997 22.192 -1.393) 22.437 6.566 ( 4.661 -10.686 0.673) 11.678 6.614 ( 4.739 -11.956 -0.325) 12.865 9.746 ( 4.161 -1.052 1.559) 4.566 9.875 ( 2.857 1.792 -1.309) 3.618 10.046 ( -0.607 0.509 0.024) 0.793 10.050 ( -0.424 0.224 -0.080) 0.486 10.399 ( -3.870 -6.429 0.777) 7.545 10.462 ( -3.025 -8.405 -0.626) 8.955 19.508 ( -1.244 9.013 -0.039) 9.098 19.524 ( -1.036 9.759 -0.369) 9.821 20.501 ( 0.426 -4.862 1.633) 5.146 20.661 ( 2.621 -10.623 -1.897) 11.105 107.872 ( -0.094 -0.462 0.340) 0.582 107.880 ( -0.140 -0.271 0.163) 0.346 ======================= Grid point 323 (54/81) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 119 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -2.075 -3.594 -0.409) 4.170 2.306 ( 2.075 3.594 -0.409) 4.170 4.068 ( -0.000 -0.000 5.606) 5.606 4.557 ( -0.000 -0.000 -5.313) 5.313 4.847 ( -2.221 -3.846 1.270) 4.619 4.847 ( 2.221 3.846 1.270) 4.619 4.973 ( -2.509 -4.346 -0.375) 5.032 4.973 ( 2.509 4.346 -0.375) 5.032 6.087 ( -0.071 -0.124 -0.599) 0.616 6.087 ( 0.071 0.124 -0.599) 0.616 6.364 ( -0.000 -0.000 0.316) 0.316 6.388 ( -0.000 -0.000 -0.214) 0.214 9.728 ( -0.000 -0.000 2.035) 2.035 9.893 ( -0.000 -0.000 -1.658) 1.658 10.051 ( -0.023 -0.039 -0.015) 0.047 10.051 ( 0.023 0.039 -0.015) 0.047 10.356 ( -0.914 -1.583 0.061) 1.829 10.356 ( 0.914 1.583 0.061) 1.829 19.622 ( -0.472 -0.818 -0.160) 0.958 19.622 ( 0.472 0.818 -0.160) 0.958 20.491 ( -2.343 -4.057 -0.305) 4.695 20.491 ( 2.342 4.057 -0.305) 4.695 107.867 ( -0.000 -0.000 0.405) 0.405 107.877 ( -0.000 -0.000 0.181) 0.181 ======================= Grid point 482 (55/81) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 -0.000 23.429) 23.429 1.066 ( -0.000 -0.000 23.429) 23.429 1.501 ( 0.000 -0.000 -18.486) 18.486 1.501 ( 0.000 -0.000 -18.486) 18.486 2.125 ( 0.000 0.000 48.930) 48.930 3.073 ( 0.000 0.000 -42.539) 42.539 4.169 ( 0.000 -0.000 5.887) 5.887 4.169 ( 0.000 0.000 5.887) 5.887 4.284 ( 0.000 0.000 -4.987) 4.987 4.284 ( 0.000 -0.000 -4.987) 4.987 7.164 ( -0.000 0.000 19.697) 19.697 7.528 ( 0.000 -0.000 -15.080) 15.080 10.177 ( 0.000 0.000 0.286) 0.286 10.177 ( 0.000 0.000 0.286) 0.286 10.182 ( 0.000 -0.000 -0.249) 0.249 10.182 ( 0.000 0.000 -0.249) 0.249 11.325 ( -0.000 0.000 0.160) 0.160 11.326 ( 0.000 0.000 0.005) 0.005 18.733 ( 0.000 -0.000 -0.023) 0.023 18.733 ( 0.000 0.000 -0.023) 0.023 18.738 ( 0.000 0.000 -0.454) 0.454 18.738 ( 0.000 -0.000 -0.454) 0.454 108.338 ( 0.000 -0.000 0.091) 0.091 108.341 ( 0.000 -0.000 -0.186) 0.186 ======================= Grid point 483 (56/81) ======================= q-point: ( 0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 12.242 7.068 20.494) 24.896 1.363 ( 19.025 10.984 21.592) 30.803 1.612 ( 9.221 5.324 -17.190) 20.220 1.776 ( 19.941 11.513 -18.056) 29.261 2.266 ( 13.615 7.861 40.542) 43.484 3.080 ( 1.447 0.835 -37.162) 37.200 4.171 ( 0.125 0.072 5.901) 5.903 4.286 ( 0.151 0.087 -4.999) 5.002 4.332 ( 13.220 7.632 7.345) 16.940 4.503 ( 16.458 9.502 -9.565) 21.275 6.960 ( -15.568 -8.988 14.234) 22.929 7.155 ( -25.544 -14.748 -2.685) 29.618 10.117 ( -5.347 -3.087 7.945) 10.062 10.171 ( -0.486 -0.281 0.303) 0.638 10.177 ( -0.458 -0.264 -0.263) 0.591 10.246 ( 2.869 1.657 -4.775) 5.812 11.256 ( -3.480 -2.009 7.182) 8.229 11.458 ( 8.313 4.800 -13.195) 16.317 18.735 ( 0.497 0.287 0.855) 1.029 18.757 ( 1.258 0.726 -1.248) 1.915 19.015 ( 21.496 12.411 4.214) 25.177 19.187 ( 31.240 18.036 -14.423) 38.849 108.280 ( -4.380 -2.529 1.671) 5.327 108.300 ( -3.049 -1.760 -0.524) 3.559 ======================= Grid point 484 (57/81) ======================= q-point: ( 0.13 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 18.236 10.528 15.667) 26.246 1.727 ( 11.831 6.830 23.692) 27.348 1.902 ( 15.043 8.685 -14.497) 22.625 2.215 ( 13.966 8.063 -22.765) 27.898 2.789 ( 29.304 16.919 20.486) 39.555 3.216 ( 12.069 6.968 -19.605) 24.053 4.177 ( 0.430 0.248 5.963) 5.983 4.293 ( 0.499 0.288 -5.042) 5.075 4.738 ( 20.849 12.037 8.621) 25.572 4.944 ( 20.198 11.662 -11.300) 25.916 6.545 ( -18.529 -10.698 6.055) 22.236 6.575 ( -22.352 -12.905 4.378) 26.179 9.954 ( -8.112 -4.683 9.884) 13.617 10.153 ( -1.092 -0.631 0.333) 1.305 10.160 ( -1.066 -0.615 -0.294) 1.265 10.174 ( -9.174 -5.297 -11.205) 15.420 11.273 ( 4.827 2.787 15.966) 16.911 11.617 ( 4.609 2.661 -17.202) 18.006 18.757 ( 1.382 0.798 1.497) 2.188 18.791 ( 1.573 0.908 -1.681) 2.475 19.595 ( 25.854 14.927 8.793) 31.122 19.880 ( 25.647 14.807 -19.735) 35.588 108.174 ( -4.355 -2.514 2.529) 5.629 108.211 ( -4.239 -2.447 -1.243) 5.050 ======================= Grid point 485 (58/81) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 9.301 5.370 17.383) 20.433 2.033 ( 19.854 11.463 11.912) 25.835 2.285 ( 17.372 10.030 -11.908) 23.327 2.381 ( 2.080 1.201 -22.491) 22.619 3.496 ( 29.312 16.923 7.696) 34.710 3.625 ( 20.550 11.864 -3.673) 24.011 4.192 ( 0.861 0.497 6.093) 6.173 4.310 ( 0.958 0.553 -5.112) 5.230 5.267 ( 23.794 13.738 7.906) 28.590 5.420 ( 20.531 11.853 -6.404) 24.556 6.124 ( -16.025 -9.252 2.648) 18.693 6.157 ( -14.398 -8.313 -0.341) 16.629 9.766 ( -7.615 -4.396 6.340) 10.840 9.910 ( -11.544 -6.665 -7.397) 15.244 10.119 ( -1.816 -1.048 0.344) 2.125 10.126 ( -1.813 -1.047 -0.318) 2.117 11.395 ( 4.004 2.312 12.698) 13.514 11.662 ( -0.790 -0.456 -12.604) 12.637 18.796 ( 1.833 1.058 1.511) 2.600 18.827 ( 1.503 0.868 -1.462) 2.269 20.150 ( 21.249 12.268 7.596) 25.685 20.364 ( 16.605 9.587 -13.022) 23.178 108.082 ( -3.526 -2.036 1.748) 4.431 108.113 ( -4.083 -2.357 -1.206) 4.866 ======================= Grid point 486 (59/81) ======================= q-point: ( 0.27 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 8.041 4.642 8.336) 12.478 2.390 ( -0.302 -0.174 -12.830) 12.835 2.487 ( 18.882 10.902 9.234) 23.678 2.689 ( 17.047 9.842 -9.883) 22.026 4.055 ( 17.171 9.913 3.743) 20.177 4.104 ( 20.544 11.861 -1.240) 23.754 4.216 ( 1.128 0.651 6.247) 6.381 4.336 ( 1.168 0.674 -5.150) 5.323 5.637 ( -1.221 -0.705 9.658) 9.760 5.791 ( -8.792 -5.076 -0.040) 10.152 5.925 ( 20.749 11.980 0.571) 23.966 6.074 ( 13.964 8.062 -8.617) 18.283 9.624 ( -4.090 -2.362 3.331) 5.780 9.695 ( -6.253 -3.610 -3.360) 7.963 10.069 ( -2.443 -1.410 0.330) 2.840 10.076 ( -2.461 -1.421 -0.319) 2.859 11.419 ( -2.245 -1.296 7.434) 7.873 11.578 ( -6.405 -3.698 -7.547) 10.567 18.837 ( 1.645 0.950 1.174) 2.233 18.860 ( 1.349 0.779 -0.968) 1.834 20.571 ( 14.859 8.579 4.387) 17.710 20.683 ( 11.473 6.624 -6.246) 14.646 108.009 ( -2.805 -1.619 0.840) 3.346 108.026 ( -3.366 -1.943 -0.762) 3.961 ======================= Grid point 487 (60/81) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 3.867 2.233 2.923) 5.337 2.399 ( 1.752 1.012 -4.955) 5.352 2.895 ( 15.886 9.172 7.286) 19.738 3.060 ( 14.528 8.388 -8.393) 18.757 4.241 ( 0.958 0.553 6.297) 6.393 4.360 ( 0.818 0.472 -5.045) 5.132 4.368 ( 10.298 5.946 5.754) 13.210 4.486 ( 12.175 7.029 -5.517) 15.102 5.494 ( -6.577 -3.797 4.984) 9.084 5.570 ( -7.994 -4.616 -1.908) 9.426 6.462 ( 21.505 12.416 1.602) 24.883 6.521 ( 19.660 11.351 -3.707) 23.002 9.600 ( 2.568 1.483 2.097) 3.632 9.641 ( 1.829 1.056 -1.746) 2.740 10.009 ( -2.606 -1.505 0.301) 3.024 10.016 ( -2.638 -1.523 -0.295) 3.060 11.290 ( -8.675 -5.009 3.501) 10.611 11.368 ( -11.534 -6.659 -3.825) 13.856 18.868 ( 1.007 0.582 1.170) 1.650 18.891 ( 1.226 0.708 -0.929) 1.693 20.836 ( 8.164 4.713 3.862) 10.187 20.921 ( 9.057 5.229 -4.084) 11.228 107.952 ( -2.092 -1.208 0.259) 2.430 107.958 ( -2.422 -1.398 -0.332) 2.816 ======================= Grid point 488 (61/81) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 1.441 0.832 4.037) 4.367 2.452 ( 1.569 0.906 -4.191) 4.565 3.211 ( 10.974 6.336 5.862) 13.962 3.349 ( 9.968 5.755 -7.275) 13.616 4.257 ( 0.458 0.264 6.096) 6.119 4.371 ( 0.096 0.055 -4.721) 4.722 4.557 ( 6.409 3.700 5.503) 9.222 4.686 ( 5.327 3.075 -6.711) 9.103 5.369 ( -4.176 -2.411 3.155) 5.763 5.428 ( -4.301 -2.483 -2.310) 5.478 6.873 ( 13.378 7.724 1.635) 15.534 6.908 ( 12.829 7.407 -1.596) 14.899 9.752 ( 10.117 5.841 1.382) 11.764 9.778 ( 9.614 5.550 -1.018) 11.147 9.954 ( -2.033 -1.174 0.267) 2.362 9.959 ( -2.063 -1.191 -0.259) 2.396 11.030 ( -13.228 -7.637 0.957) 15.304 11.055 ( -14.765 -8.524 -1.370) 17.104 18.886 ( 0.576 0.333 1.406) 1.556 18.914 ( 0.759 0.438 -1.214) 1.498 20.975 ( 4.150 2.396 5.703) 7.449 21.092 ( 5.501 3.176 -5.289) 8.266 107.911 ( -1.384 -0.799 0.099) 1.601 107.914 ( -1.349 -0.779 -0.169) 1.567 ======================= Grid point 489 (62/81) ======================= q-point: ( 0.47 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 1.374 0.793 3.198) 3.570 2.460 ( -0.543 -0.314 -2.481) 2.559 3.390 ( 4.052 2.340 4.969) 6.826 3.510 ( 3.584 2.069 -6.482) 7.690 4.263 ( 0.092 0.053 5.708) 5.709 4.368 ( -0.179 -0.103 -4.324) 4.329 4.680 ( 4.214 2.433 2.208) 5.343 4.741 ( -0.418 -0.241 -3.480) 3.513 5.305 ( -1.259 -0.727 2.244) 2.674 5.360 ( -1.557 -0.899 -2.916) 3.426 7.079 ( 4.362 2.519 1.607) 5.288 7.103 ( 4.079 2.355 -0.732) 4.766 9.920 ( -0.772 -0.446 0.244) 0.924 9.925 ( -0.783 -0.452 -0.236) 0.934 10.005 ( 8.952 5.169 2.031) 10.535 10.046 ( 10.953 6.324 -1.882) 12.787 10.703 ( -12.175 -7.029 1.992) 14.199 10.748 ( -9.757 -5.633 -2.257) 11.490 18.895 ( 0.206 0.119 1.483) 1.502 18.926 ( 0.234 0.135 -1.345) 1.372 21.038 ( 1.311 0.757 6.813) 6.979 21.176 ( 1.779 1.027 -6.209) 6.540 107.890 ( -0.472 -0.273 0.173) 0.572 107.894 ( -0.440 -0.254 -0.210) 0.549 ======================= Grid point 498 (63/81) ======================= q-point: ( 0.07 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 10.746 18.612 16.377) 27.020 1.626 ( 7.081 12.265 21.301) 25.579 1.842 ( 9.385 16.256 -12.758) 22.696 2.107 ( 9.980 17.285 -20.705) 28.759 2.608 ( 14.926 25.852 25.669) 39.370 3.149 ( 4.434 7.680 -25.290) 26.800 4.183 ( 0.643 1.114 5.922) 6.060 4.297 ( 0.644 1.115 -4.849) 5.017 4.609 ( 10.874 18.835 8.161) 23.229 4.811 ( 11.012 19.073 -11.474) 24.833 6.661 ( -10.715 -18.558 7.950) 22.857 6.719 ( -14.023 -24.288 3.854) 28.309 10.002 ( -4.512 -7.816 10.091) 13.538 10.158 ( -1.360 -2.356 -1.445) 3.081 10.163 ( -0.351 -0.608 0.518) 0.872 10.232 ( -2.644 -4.580 -9.561) 10.926 11.247 ( 1.650 2.857 14.951) 15.310 11.581 ( 3.299 5.713 -17.461) 18.666 18.768 ( 0.908 1.573 -0.061) 1.818 18.769 ( 1.055 1.828 -0.092) 2.112 19.430 ( 14.862 25.742 8.050) 30.795 19.708 ( 16.208 28.072 -20.198) 38.193 108.202 ( -2.626 -4.549 2.546) 5.837 108.237 ( -2.364 -4.094 -1.121) 4.859 ======================= Grid point 499 (64/81) ======================= q-point: ( 0.13 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 8.332 7.676 17.633) 20.959 1.917 ( 13.900 19.100 11.574) 26.306 2.206 ( 10.713 19.594 -10.370) 24.622 2.351 ( 4.921 5.145 -22.463) 23.564 3.226 ( 23.624 24.874 11.327) 36.127 3.438 ( 14.797 14.702 -7.828) 22.279 4.215 ( 0.267 3.652 5.984) 7.016 4.329 ( 0.415 3.389 -4.829) 5.915 5.055 ( 17.816 18.701 7.580) 26.918 5.224 ( 15.949 15.361 -8.452) 23.702 6.265 ( -13.846 -15.877 3.717) 21.392 6.280 ( -12.444 -15.062 1.958) 19.635 9.827 ( -6.046 -7.342 7.532) 12.132 9.995 ( -8.167 -10.671 -8.162) 15.722 10.143 ( -1.354 -0.482 0.533) 1.533 10.160 ( -2.145 -0.391 -1.360) 2.570 11.351 ( 4.086 4.209 14.402) 15.551 11.653 ( 0.996 0.334 -14.352) 14.391 18.801 ( 0.580 3.180 0.919) 3.361 18.820 ( 1.691 2.217 -0.902) 2.930 19.956 ( 17.677 19.210 8.392) 27.421 20.204 ( 14.754 15.640 -15.750) 26.652 108.113 ( -2.879 -3.322 2.092) 4.868 108.147 ( -3.198 -3.686 -1.294) 5.048 ======================= Grid point 500 (65/81) ======================= q-point: ( 0.20 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 8.721 5.050 10.584) 14.614 2.293 ( 8.166 4.771 -6.290) 11.358 2.467 ( 5.954 16.639 -0.494) 17.679 2.620 ( 10.884 20.857 -9.491) 25.368 3.841 ( 20.730 15.845 2.882) 26.251 3.872 ( 17.743 12.189 0.288) 21.529 4.268 ( -0.424 7.499 5.915) 9.560 4.379 ( -0.397 6.440 -4.649) 7.952 5.552 ( 15.126 11.986 8.213) 20.975 5.655 ( 17.886 10.444 0.453) 20.717 5.927 ( -10.202 -9.205 -1.057) 13.781 5.994 ( -2.233 -5.242 -5.580) 7.975 9.666 ( -4.731 -5.068 4.184) 8.098 9.757 ( -7.017 -7.638 -4.468) 11.293 10.106 ( -2.410 -0.378 0.451) 2.481 10.117 ( -2.720 -0.194 -0.534) 2.778 11.419 ( 0.637 -0.498 9.275) 9.310 11.615 ( -3.063 -4.489 -9.227) 10.709 18.848 ( 0.532 3.951 1.122) 4.142 18.870 ( 0.683 3.472 -0.947) 3.663 20.402 ( 15.183 11.927 5.369) 20.040 20.546 ( 11.568 7.901 -8.402) 16.335 108.036 ( -2.566 -2.460 1.177) 3.744 108.058 ( -3.071 -2.931 -0.956) 4.351 ======================= Grid point 501 (66/81) ======================= q-point: ( 0.27 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 6.786 2.925 3.419) 8.142 2.347 ( 2.678 -2.681 -6.690) 7.688 2.845 ( 9.514 22.513 7.458) 25.553 3.010 ( 9.260 20.615 -8.177) 24.033 4.209 ( 11.180 5.864 3.543) 13.112 4.238 ( 8.379 5.812 1.529) 10.311 4.389 ( 4.792 11.904 0.861) 12.862 4.447 ( -0.644 9.898 -3.725) 10.595 5.553 ( -5.790 -6.272 6.862) 10.952 5.649 ( -7.989 -7.740 -1.567) 11.233 6.191 ( 22.985 12.682 1.425) 26.290 6.273 ( 20.227 10.359 -5.671) 23.422 9.583 ( -0.371 -1.413 2.368) 2.782 9.630 ( -1.201 -2.373 -2.119) 3.400 10.054 ( -3.156 -0.216 0.355) 3.183 10.061 ( -3.316 -0.166 -0.358) 3.339 11.351 ( -4.840 -5.693 4.817) 8.890 11.455 ( -7.599 -8.552 -5.026) 12.496 18.893 ( -0.352 4.596 1.075) 4.733 18.914 ( -0.284 4.558 -0.837) 4.643 20.716 ( 10.570 5.241 3.061) 12.189 20.789 ( 10.329 3.601 -3.855) 11.598 107.974 ( -2.093 -1.796 0.472) 2.798 107.984 ( -2.487 -2.107 -0.496) 3.297 ======================= Grid point 502 (67/81) ======================= q-point: ( 0.33 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 2.571 -1.059 2.958) 4.059 2.399 ( 4.269 -0.487 -4.030) 5.891 3.200 ( 6.285 19.780 6.249) 21.674 3.342 ( 5.822 18.414 -7.200) 20.611 4.323 ( -1.688 7.990 4.997) 9.574 4.400 ( 2.515 5.056 -1.297) 5.794 4.520 ( 1.735 7.871 2.856) 8.551 4.624 ( 6.376 6.531 -5.964) 10.903 5.408 ( -4.154 -4.640 3.686) 7.237 5.469 ( -4.945 -5.286 -2.043) 7.521 6.667 ( 18.656 7.617 1.539) 20.210 6.709 ( 17.829 7.025 -2.356) 19.307 9.645 ( 6.916 2.921 1.641) 7.685 9.676 ( 6.365 2.435 -1.294) 6.936 9.997 ( -3.198 0.167 0.266) 3.213 10.002 ( -3.269 0.110 -0.257) 3.281 11.143 ( -9.731 -9.490 1.775) 13.708 11.185 ( -11.568 -11.381 -2.112) 16.365 18.926 ( -1.508 5.237 1.208) 5.583 18.950 ( -1.234 5.179 -1.013) 5.420 20.887 ( 6.815 0.093 4.498) 8.166 20.981 ( 8.778 0.493 -4.345) 9.807 107.927 ( -1.522 -1.202 0.122) 1.943 107.930 ( -1.665 -1.309 -0.179) 2.126 ======================= Grid point 503 (68/81) ======================= q-point: ( 0.40 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( 2.764 -1.274 4.011) 5.035 2.440 ( 1.516 -1.678 -3.757) 4.385 3.446 ( 0.909 15.824 5.306) 16.715 3.569 ( 0.518 15.024 -6.378) 16.330 4.356 ( -4.555 9.814 4.731) 11.809 4.441 ( -3.657 7.177 -3.309) 8.708 4.637 ( 4.077 4.272 4.047) 7.159 4.740 ( 1.641 2.434 -5.526) 6.257 5.315 ( -1.945 -2.855 2.459) 4.241 5.368 ( -1.873 -3.399 -2.530) 4.632 6.971 ( 10.501 1.971 1.644) 10.810 7.000 ( 10.104 1.756 -1.092) 10.313 9.863 ( 11.619 4.641 1.075) 12.558 9.884 ( 12.155 4.409 -0.843) 12.957 9.954 ( -1.962 1.180 0.188) 2.297 9.957 ( -2.012 1.009 -0.151) 2.256 10.835 ( -12.959 -11.512 0.806) 17.352 10.856 ( -11.436 -10.697 -1.146) 15.701 18.947 ( -2.456 5.639 1.304) 6.287 18.973 ( -2.231 5.378 -1.187) 5.942 20.972 ( 4.704 -2.762 6.149) 8.220 21.098 ( 5.908 -2.673 -5.671) 8.615 107.897 ( -0.844 -0.606 0.126) 1.047 107.900 ( -0.763 -0.641 -0.144) 1.007 ======================= Grid point 504 (69/81) ======================= q-point: ( 0.47 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 1.345 -2.329 2.880) 3.940 2.436 ( 0.953 -1.650 -2.235) 2.937 3.536 ( -6.461 11.191 4.934) 13.832 3.651 ( -6.325 10.956 -5.953) 13.981 4.366 ( -5.859 10.148 4.337) 12.494 4.442 ( -4.356 7.544 -3.005) 9.215 4.724 ( -0.474 0.820 0.091) 0.952 4.738 ( -0.705 1.221 -1.201) 1.853 5.286 ( 0.660 -1.143 1.595) 2.070 5.333 ( 1.036 -1.794 -2.775) 3.463 7.072 ( 1.824 -3.160 1.585) 3.978 7.096 ( 1.798 -3.114 -0.628) 3.650 9.930 ( -0.746 1.291 0.266) 1.515 9.936 ( -0.788 1.365 -0.244) 1.594 10.044 ( 1.003 -1.737 2.085) 2.893 10.090 ( 1.699 -2.942 -2.283) 4.093 10.597 ( 1.334 -2.310 2.929) 3.961 10.659 ( 1.490 -2.581 -2.861) 4.131 18.954 ( -3.201 5.544 1.305) 6.533 18.981 ( -3.010 5.214 -1.225) 6.144 20.999 ( 2.601 -4.506 6.696) 8.479 21.135 ( 2.865 -4.962 -6.150) 8.406 107.887 ( 0.021 -0.036 0.165) 0.170 107.890 ( 0.066 -0.114 -0.159) 0.207 ======================= Grid point 515 (70/81) ======================= q-point: ( 0.13 0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 4.777 8.275 10.970) 14.548 2.246 ( 4.255 7.370 -8.349) 11.922 2.515 ( 9.662 16.735 -0.179) 19.325 2.642 ( 12.874 22.298 -8.228) 27.030 3.726 ( 13.509 23.399 3.259) 27.214 3.770 ( 9.906 17.158 -0.101) 19.812 4.323 ( 4.023 6.968 5.619) 9.814 4.424 ( 3.369 5.835 -3.938) 7.804 5.467 ( 12.362 21.412 5.633) 25.358 5.533 ( 7.823 13.549 0.227) 15.647 5.983 ( -5.692 -9.859 -2.131) 11.582 5.984 ( -7.734 -13.396 -1.772) 15.569 9.682 ( -3.827 -6.629 4.478) 8.868 9.780 ( -5.655 -9.794 -4.791) 12.283 10.129 ( -0.624 -1.081 0.641) 1.403 10.144 ( -0.709 -1.228 -0.868) 1.663 11.407 ( 0.372 0.645 9.890) 9.918 11.615 ( -2.475 -4.288 -9.741) 10.927 18.871 ( 2.091 3.622 0.685) 4.238 18.883 ( 2.254 3.903 -0.497) 4.534 20.323 ( 9.582 16.597 5.644) 19.978 20.478 ( 6.616 11.459 -9.236) 16.137 108.046 ( -1.833 -3.175 1.313) 3.894 108.071 ( -2.177 -3.770 -1.024) 4.472 ======================= Grid point 516 (71/81) ======================= q-point: ( 0.20 0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 5.641 5.676 3.502) 8.735 2.286 ( 1.014 -1.841 -7.707) 7.988 2.935 ( 10.266 25.212 6.801) 28.059 3.081 ( 10.289 23.628 -7.042) 26.716 4.092 ( 10.367 10.703 2.825) 15.166 4.131 ( 11.731 12.593 -1.122) 17.246 4.483 ( 2.333 12.796 3.817) 13.555 4.556 ( 1.908 10.492 -2.935) 11.060 5.571 ( -4.510 -7.295 8.547) 12.108 5.680 ( -5.091 -8.886 -0.147) 10.243 5.977 ( 15.349 14.658 0.086) 21.224 6.076 ( 13.269 11.292 -7.501) 18.970 9.579 ( -1.760 -3.106 2.465) 4.338 9.630 ( -2.654 -4.526 -2.303) 5.730 10.099 ( -1.889 -0.492 0.548) 2.028 10.111 ( -2.109 -0.508 -0.585) 2.247 11.360 ( -3.159 -5.525 5.443) 8.375 11.476 ( -5.609 -9.251 -5.522) 12.146 18.946 ( 1.110 5.698 0.967) 5.885 18.964 ( 1.276 5.696 -0.713) 5.880 20.609 ( 8.498 8.351 2.270) 12.128 20.670 ( 6.717 4.326 -3.543) 8.740 107.987 ( -1.755 -2.352 0.631) 3.002 108.000 ( -2.089 -2.778 -0.603) 3.528 ======================= Grid point 517 (72/81) ======================= q-point: ( 0.27 0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 1.758 -0.866 1.065) 2.231 2.317 ( 4.679 0.915 -3.102) 5.688 3.331 ( 6.112 24.219 5.979) 25.684 3.460 ( 6.127 22.624 -6.258) 24.260 4.340 ( 7.721 7.376 3.764) 11.322 4.403 ( 6.800 10.280 -1.668) 12.438 4.634 ( -0.737 12.969 1.419) 13.068 4.684 ( -1.302 13.444 -2.693) 13.772 5.417 ( -3.569 -6.851 4.938) 9.169 5.492 ( -5.146 -7.726 -2.181) 9.536 6.413 ( 18.402 9.138 1.273) 20.586 6.463 ( 17.447 8.079 -3.317) 19.511 9.576 ( 3.118 0.841 1.772) 3.684 9.610 ( 2.844 0.535 -1.472) 3.246 10.055 ( -2.815 0.209 0.379) 2.848 10.063 ( -3.030 0.186 -0.372) 3.058 11.187 ( -7.158 -10.432 2.220) 12.845 11.237 ( -8.833 -12.948 -2.438) 15.863 19.019 ( -0.665 7.751 0.992) 7.843 19.038 ( -0.569 7.587 -0.799) 7.650 20.769 ( 5.647 0.011 2.535) 6.190 20.825 ( 8.276 -0.008 -2.709) 8.708 107.939 ( -1.422 -1.623 0.230) 2.171 107.944 ( -1.636 -1.817 -0.247) 2.458 ======================= Grid point 518 (73/81) ======================= q-point: ( 0.33 0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 2.523 -1.614 4.215) 5.171 2.387 ( 2.667 -0.811 -4.603) 5.381 3.623 ( 1.347 20.419 5.348) 21.151 3.740 ( 1.368 19.571 -5.703) 20.431 4.516 ( 3.531 8.476 3.552) 9.845 4.584 ( 0.447 12.792 -1.860) 12.935 4.703 ( -4.815 11.698 2.532) 12.901 4.780 ( -2.428 11.086 -3.939) 12.013 5.315 ( -1.968 -4.322 2.168) 5.220 5.359 ( -2.298 -5.503 -1.958) 6.277 6.764 ( 14.745 1.936 1.532) 14.950 6.797 ( 14.362 1.624 -1.595) 14.541 9.711 ( 9.618 3.368 1.261) 10.268 9.735 ( 8.775 3.287 -1.036) 9.427 10.010 ( -2.820 1.039 0.209) 3.012 10.015 ( -2.974 0.985 -0.200) 3.139 10.914 ( -10.422 -13.241 0.331) 16.854 10.923 ( -10.446 -13.817 -0.548) 17.330 19.076 ( -2.834 9.389 0.901) 9.849 19.094 ( -2.629 8.929 -0.839) 9.346 20.839 ( 5.398 -4.753 4.748) 8.619 20.937 ( 7.315 -4.775 -4.513) 9.832 107.905 ( -0.943 -0.952 0.097) 1.343 107.907 ( -0.983 -1.007 -0.059) 1.408 ======================= Grid point 519 (74/81) ======================= q-point: ( 0.40 0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 2.495 -1.852 3.719) 4.846 2.399 ( 0.991 -2.123 -3.472) 4.189 3.781 ( -4.379 15.625 5.214) 17.044 3.892 ( -4.483 15.613 -5.304) 17.087 4.630 ( -3.293 13.050 1.420) 13.534 4.658 ( -6.875 13.303 -0.806) 14.997 4.746 ( -2.118 9.313 2.511) 9.875 4.803 ( -4.454 5.589 -2.616) 7.611 5.266 ( -0.130 -1.323 0.496) 1.419 5.295 ( -0.144 -3.609 -2.067) 4.162 6.952 ( 7.779 -3.957 1.586) 8.871 6.977 ( 7.553 -4.076 -0.820) 8.622 9.921 ( 7.164 1.090 0.571) 7.269 9.934 ( 8.223 0.478 -0.669) 8.264 9.992 ( 0.428 1.935 0.172) 1.990 9.994 ( 0.317 2.002 -0.072) 2.028 10.602 ( -7.914 -10.458 1.927) 13.256 10.644 ( -6.118 -9.669 -1.976) 11.611 19.107 ( -4.830 9.974 0.794) 11.110 19.124 ( -4.515 9.339 -0.834) 10.407 20.868 ( 5.019 -7.324 5.816) 10.614 20.988 ( 5.996 -7.985 -5.477) 11.389 107.888 ( -0.321 -0.325 0.110) 0.470 107.889 ( -0.258 -0.435 -0.016) 0.506 ======================= Grid point 531 (75/81) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -0.600 -1.039 -0.265) 1.228 2.276 ( 2.609 4.519 -2.167) 5.650 3.411 ( 12.167 21.073 5.643) 24.979 3.529 ( 11.613 20.114 -5.635) 23.900 4.303 ( 5.917 10.248 3.923) 12.467 4.380 ( 7.048 12.208 -3.263) 14.469 4.735 ( 6.679 11.569 2.182) 13.536 4.784 ( 6.869 11.898 -2.085) 13.896 5.408 ( -4.425 -7.665 6.039) 10.714 5.496 ( -5.040 -8.730 -2.370) 10.355 6.283 ( 8.517 14.752 0.980) 17.062 6.336 ( 7.729 13.388 -3.863) 15.934 9.553 ( 0.427 0.739 1.798) 1.990 9.588 ( 0.320 0.554 -1.519) 1.648 10.083 ( -0.606 -1.050 0.480) 1.304 10.094 ( -0.695 -1.203 -0.476) 1.468 11.195 ( -6.173 -10.691 2.320) 12.561 11.246 ( -7.753 -13.429 -2.480) 15.704 19.070 ( 3.704 6.416 0.916) 7.465 19.088 ( 3.632 6.291 -0.708) 7.298 20.723 ( 0.756 1.309 0.465) 1.581 20.737 ( 2.402 4.161 -0.806) 4.872 107.943 ( -1.120 -1.940 0.286) 2.258 107.949 ( -1.270 -2.200 -0.283) 2.556 ======================= Grid point 532 (76/81) ======================= q-point: ( 0.27 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 0.990 -0.713 4.120) 4.297 2.345 ( 1.950 1.017 -4.937) 5.405 3.762 ( 5.674 17.638 5.227) 19.252 3.873 ( 5.828 17.725 -5.267) 19.387 4.499 ( 5.827 8.169 4.563) 11.023 4.604 ( 5.906 8.453 -5.225) 11.560 4.943 ( -0.272 17.928 3.655) 18.299 5.007 ( -0.426 18.616 -1.999) 18.728 5.289 ( -0.913 -5.395 2.629) 6.071 5.340 ( -3.014 -7.310 -2.268) 8.226 6.553 ( 10.791 4.690 1.253) 11.833 6.588 ( 10.488 4.187 -2.067) 11.481 9.617 ( 4.664 3.160 1.808) 5.917 9.653 ( 4.500 3.545 -1.582) 5.943 10.058 ( -1.609 -0.022 0.308) 1.638 10.064 ( -1.764 -0.142 -0.305) 1.796 10.941 ( -8.494 -13.687 0.254) 16.111 10.947 ( -9.375 -15.322 -0.376) 17.967 19.196 ( 1.196 9.447 0.616) 9.542 19.208 ( 1.102 8.978 -0.569) 9.063 20.725 ( 1.497 -3.946 3.003) 5.180 20.789 ( 3.407 -3.450 -2.986) 5.695 107.910 ( -0.853 -1.241 0.162) 1.515 107.912 ( -0.931 -1.298 -0.078) 1.599 ======================= Grid point 533 (77/81) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 1.964 -0.499 4.384) 4.830 2.365 ( 0.759 -1.364 -4.544) 4.805 3.967 ( 0.109 13.162 5.817) 14.390 4.088 ( 0.055 14.579 -5.556) 15.602 4.665 ( 4.482 6.507 3.346) 8.580 4.743 ( 2.454 4.638 -4.019) 6.610 5.026 ( -7.259 9.812 4.187) 12.903 5.093 ( -8.631 14.934 -1.632) 17.326 5.270 ( -0.684 3.957 0.723) 4.080 5.315 ( -1.052 9.133 -2.963) 9.659 6.741 ( 10.215 -4.325 1.401) 11.181 6.768 ( 10.037 -4.656 -1.137) 11.122 9.769 ( 8.822 2.088 1.492) 9.187 9.799 ( 7.657 2.769 -1.385) 8.259 10.032 ( -1.689 0.987 0.147) 1.962 10.035 ( -1.756 0.925 -0.163) 1.991 10.632 ( -8.894 -13.295 1.133) 16.036 10.656 ( -7.851 -12.593 -1.141) 14.884 19.292 ( -2.639 11.594 0.217) 11.892 19.298 ( -2.554 10.874 -0.351) 11.176 20.707 ( 3.490 -7.912 4.305) 9.660 20.797 ( 4.902 -8.745 -4.212) 10.874 107.889 ( -0.418 -0.653 0.161) 0.791 107.891 ( -0.482 -0.595 0.022) 0.766 ======================= Grid point 534 (78/81) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( 0.738 -1.278 3.234) 3.555 2.359 ( 1.017 -1.761 -3.284) 3.862 4.034 ( -5.390 9.336 6.294) 12.483 4.163 ( -6.315 10.937 -5.767) 13.884 4.761 ( -1.280 2.217 0.569) 2.623 4.779 ( -1.898 3.287 -1.094) 3.950 4.985 ( -3.449 5.974 4.805) 8.406 5.078 ( -4.840 8.383 -3.716) 10.369 5.303 ( -7.576 13.123 1.859) 15.266 5.363 ( -8.217 14.232 -3.466) 16.795 6.810 ( 5.764 -9.984 1.409) 11.614 6.834 ( 5.840 -10.116 -0.775) 11.706 9.887 ( 2.872 -4.974 0.738) 5.791 9.903 ( 1.713 -2.967 -0.758) 3.509 10.023 ( -0.836 1.447 0.158) 1.679 10.027 ( -0.788 1.366 -0.183) 1.587 10.455 ( 2.258 -3.911 2.000) 4.939 10.496 ( 2.694 -4.667 -1.886) 5.709 19.328 ( -6.504 11.265 0.025) 13.008 19.331 ( -6.090 10.547 -0.238) 12.181 20.696 ( 5.202 -9.011 4.671) 11.405 20.794 ( 6.076 -10.523 -4.578) 12.985 107.882 ( 0.135 -0.233 0.169) 0.318 107.883 ( 0.066 -0.114 0.056) 0.143 ======================= Grid point 548 (79/81) ======================= q-point: ( 0.27 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 0.469 0.813 4.588) 4.683 2.351 ( -0.247 -0.429 -4.920) 4.945 4.033 ( 5.520 9.560 6.292) 12.707 4.165 ( 6.481 11.225 -6.094) 14.323 4.656 ( 4.172 7.226 3.627) 9.098 4.738 ( 3.098 5.366 -4.117) 7.439 5.123 ( -2.444 -4.232 4.365) 6.552 5.185 ( -3.808 -6.595 -1.437) 7.750 5.392 ( 10.699 18.532 0.299) 21.401 5.420 ( 10.901 18.881 -2.423) 21.936 6.602 ( 0.206 0.357 1.151) 1.222 6.628 ( -0.043 -0.074 -1.298) 1.301 9.699 ( 2.753 4.769 2.180) 5.922 9.743 ( 2.973 5.149 -2.025) 6.281 10.054 ( -0.197 -0.341 0.159) 0.425 10.057 ( -0.289 -0.501 -0.175) 0.604 10.642 ( -8.157 -14.128 0.889) 16.338 10.661 ( -7.736 -13.398 -0.865) 15.495 19.383 ( 4.967 8.602 0.015) 9.933 19.384 ( 4.658 8.068 -0.159) 9.318 20.629 ( -2.918 -5.055 3.184) 6.649 20.698 ( -2.986 -5.171 -3.226) 6.787 107.890 ( -0.442 -0.766 0.224) 0.912 107.892 ( -0.426 -0.737 -0.005) 0.852 ======================= Grid point 549 (80/81) ======================= q-point: ( 0.33 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 563 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 0.904 0.786 2.636) 2.896 2.333 ( -0.158 -1.754 -2.986) 3.466 4.159 ( -0.032 6.238 7.777) 9.970 4.321 ( -0.146 8.348 -7.394) 11.153 4.783 ( 2.450 5.262 2.048) 6.155 4.827 ( 1.089 4.116 -2.091) 4.743 5.017 ( -2.745 -4.492 3.055) 6.086 5.071 ( -0.920 -6.053 -1.976) 6.434 5.703 ( -3.908 25.799 0.395) 26.096 5.724 ( -3.459 23.988 -1.561) 24.287 6.584 ( 4.965 -11.230 0.988) 12.318 6.603 ( 5.008 -11.727 -0.779) 12.776 9.788 ( 3.728 -0.073 2.408) 4.439 9.838 ( 3.234 1.003 -2.256) 4.068 10.047 ( -0.551 0.430 0.057) 0.701 10.048 ( -0.504 0.318 -0.086) 0.602 10.420 ( -3.599 -7.042 1.174) 7.995 10.444 ( -3.278 -7.797 -1.082) 8.527 19.509 ( -1.216 9.231 0.161) 9.312 19.515 ( -1.144 9.519 -0.421) 9.597 20.548 ( 1.162 -6.863 2.803) 7.504 20.609 ( 1.992 -9.063 -2.960) 9.740 107.879 ( -0.107 -0.328 0.299) 0.456 107.882 ( -0.125 -0.254 0.012) 0.283 ======================= Grid point 564 (81/81) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 119 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.298 ( -0.798 -1.383 -0.250) 1.616 2.298 ( 0.798 1.383 -0.250) 1.616 4.222 ( -0.000 -0.000 8.868) 8.868 4.409 ( -0.000 -0.000 -8.688) 8.688 4.874 ( -1.272 -2.204 0.932) 2.710 4.874 ( 1.272 2.204 0.932) 2.710 4.964 ( -1.378 -2.387 -0.373) 2.782 4.964 ( 1.378 2.387 -0.373) 2.782 6.075 ( -0.027 -0.047 -0.379) 0.383 6.075 ( 0.027 0.047 -0.379) 0.383 6.372 ( -0.000 -0.000 0.466) 0.466 6.381 ( 0.000 0.000 -0.404) 0.404 9.782 ( -0.000 -0.000 3.088) 3.088 9.845 ( -0.000 -0.000 -2.856) 2.856 10.051 ( -0.006 -0.010 -0.009) 0.015 10.051 ( 0.006 0.010 -0.009) 0.015 10.357 ( -0.348 -0.603 0.037) 0.697 10.357 ( 0.348 0.603 0.037) 0.697 19.619 ( -0.186 -0.322 -0.102) 0.385 19.619 ( 0.186 0.322 -0.102) 0.385 20.485 ( -0.900 -1.559 -0.186) 1.810 20.485 ( 0.900 1.559 -0.186) 1.810 107.876 ( -0.000 -0.000 0.362) 0.362 107.880 ( -0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/27000 10.0 593.828 593.828 414.611 -0.000 -0.000 -0.000 3/27000 20.0 204.941 204.941 125.468 -0.000 -0.000 -0.000 3/27000 30.0 84.661 84.661 48.799 0.000 -0.000 -0.000 3/27000 40.0 45.692 45.692 25.394 0.000 -0.000 -0.000 3/27000 50.0 30.917 30.917 16.207 0.000 -0.000 -0.000 3/27000 60.0 23.714 23.714 11.717 0.000 -0.000 -0.000 3/27000 70.0 19.476 19.476 9.153 0.000 -0.000 -0.000 3/27000 80.0 16.651 16.651 7.520 0.000 -0.000 -0.000 3/27000 90.0 14.611 14.611 6.397 0.000 -0.000 -0.000 3/27000 100.0 13.058 13.058 5.579 0.000 -0.000 -0.000 3/27000 110.0 11.829 11.829 4.957 0.000 -0.000 -0.000 3/27000 120.0 10.830 10.830 4.468 0.000 -0.000 -0.000 3/27000 130.0 10.001 10.001 4.074 0.000 -0.000 -0.000 3/27000 140.0 9.299 9.299 3.748 0.000 -0.000 -0.000 3/27000 150.0 8.697 8.697 3.474 0.000 -0.000 -0.000 3/27000 160.0 8.174 8.174 3.240 0.000 -0.000 -0.000 3/27000 170.0 7.714 7.714 3.037 0.000 -0.000 -0.000 3/27000 180.0 7.307 7.307 2.860 0.000 -0.000 -0.000 3/27000 190.0 6.944 6.944 2.704 0.000 -0.000 -0.000 3/27000 200.0 6.617 6.617 2.565 0.000 -0.000 -0.000 3/27000 210.0 6.321 6.321 2.441 0.000 -0.000 -0.000 3/27000 220.0 6.052 6.052 2.328 0.000 -0.000 -0.000 3/27000 230.0 5.806 5.806 2.226 0.000 -0.000 -0.000 3/27000 240.0 5.580 5.580 2.133 0.000 -0.000 -0.000 3/27000 250.0 5.372 5.372 2.048 0.000 -0.000 -0.000 3/27000 260.0 5.179 5.179 1.970 0.000 -0.000 -0.000 3/27000 270.0 5.000 5.000 1.897 0.000 -0.000 -0.000 3/27000 280.0 4.833 4.833 1.830 0.000 -0.000 -0.000 3/27000 290.0 4.678 4.678 1.768 0.000 -0.000 -0.000 3/27000 300.0 4.532 4.532 1.710 0.000 -0.000 -0.000 3/27000 310.0 4.395 4.395 1.656 0.000 -0.000 -0.000 3/27000 320.0 4.267 4.267 1.605 0.000 -0.000 -0.000 3/27000 330.0 4.145 4.145 1.557 0.000 -0.000 -0.000 3/27000 340.0 4.031 4.031 1.513 0.000 -0.000 -0.000 3/27000 350.0 3.923 3.923 1.471 0.000 -0.000 -0.000 3/27000 360.0 3.820 3.820 1.431 0.000 -0.000 -0.000 3/27000 370.0 3.723 3.723 1.393 0.000 -0.000 -0.000 3/27000 380.0 3.631 3.631 1.358 0.000 -0.000 -0.000 3/27000 390.0 3.543 3.543 1.325 0.000 -0.000 -0.000 3/27000 400.0 3.459 3.459 1.293 0.000 -0.000 -0.000 3/27000 410.0 3.380 3.380 1.264 0.000 -0.000 -0.000 3/27000 420.0 3.304 3.304 1.236 0.000 -0.000 -0.000 3/27000 430.0 3.231 3.231 1.209 0.000 -0.000 -0.000 3/27000 440.0 3.161 3.161 1.184 0.000 -0.000 -0.000 3/27000 450.0 3.094 3.094 1.161 0.000 -0.000 -0.000 3/27000 460.0 3.030 3.030 1.138 0.000 -0.000 -0.000 3/27000 470.0 2.969 2.969 1.118 0.000 -0.000 -0.000 3/27000 480.0 2.910 2.910 1.098 0.000 -0.000 -0.000 3/27000 490.0 2.853 2.853 1.080 0.000 -0.000 -0.000 3/27000 500.0 2.799 2.799 1.063 0.000 -0.000 -0.000 3/27000 510.0 2.746 2.746 1.047 0.000 -0.000 -0.000 3/27000 520.0 2.696 2.696 1.033 0.000 -0.000 -0.000 3/27000 530.0 2.647 2.647 1.019 0.000 -0.000 -0.000 3/27000 540.0 2.600 2.600 1.007 0.000 -0.000 -0.000 3/27000 550.0 2.555 2.555 0.996 0.000 -0.000 -0.000 3/27000 560.0 2.511 2.511 0.986 0.000 -0.000 -0.000 3/27000 570.0 2.469 2.469 0.977 0.000 -0.000 -0.000 3/27000 580.0 2.428 2.428 0.968 0.000 -0.000 -0.000 3/27000 590.0 2.388 2.388 0.961 0.000 -0.000 -0.000 3/27000 600.0 2.350 2.350 0.955 0.000 -0.000 -0.000 3/27000 610.0 2.313 2.313 0.950 0.000 -0.000 -0.000 3/27000 620.0 2.277 2.277 0.945 0.000 -0.000 -0.000 3/27000 630.0 2.242 2.242 0.942 0.000 -0.000 -0.000 3/27000 640.0 2.208 2.208 0.939 0.000 -0.000 -0.000 3/27000 650.0 2.175 2.175 0.937 0.000 -0.000 -0.000 3/27000 660.0 2.143 2.143 0.936 0.000 -0.000 -0.000 3/27000 670.0 2.112 2.112 0.935 0.000 -0.000 -0.000 3/27000 680.0 2.082 2.082 0.936 0.000 -0.000 -0.000 3/27000 690.0 2.053 2.053 0.937 0.000 -0.000 -0.000 3/27000 700.0 2.025 2.025 0.938 0.000 -0.000 -0.000 3/27000 710.0 1.997 1.997 0.940 0.000 -0.000 -0.000 3/27000 720.0 1.970 1.970 0.943 0.000 -0.000 -0.000 3/27000 730.0 1.944 1.944 0.946 0.000 -0.000 -0.000 3/27000 740.0 1.918 1.918 0.950 0.000 -0.000 -0.000 3/27000 750.0 1.893 1.893 0.955 0.000 -0.000 -0.000 3/27000 760.0 1.869 1.869 0.959 0.000 -0.000 -0.000 3/27000 770.0 1.846 1.846 0.965 0.000 -0.000 -0.000 3/27000 780.0 1.823 1.823 0.970 0.000 -0.000 -0.000 3/27000 790.0 1.800 1.800 0.977 0.000 -0.000 -0.000 3/27000 800.0 1.778 1.778 0.983 0.000 -0.000 -0.000 3/27000 810.0 1.757 1.757 0.990 0.000 -0.000 -0.000 3/27000 820.0 1.736 1.736 0.997 0.000 -0.000 -0.000 3/27000 830.0 1.716 1.716 1.004 0.000 -0.000 -0.000 3/27000 840.0 1.696 1.696 1.012 0.000 -0.000 -0.000 3/27000 850.0 1.676 1.676 1.020 0.000 -0.000 -0.000 3/27000 860.0 1.657 1.657 1.028 0.000 -0.000 -0.000 3/27000 870.0 1.639 1.639 1.036 0.000 -0.000 -0.000 3/27000 880.0 1.620 1.620 1.044 0.000 -0.000 -0.000 3/27000 890.0 1.603 1.603 1.053 0.000 -0.000 -0.000 3/27000 900.0 1.585 1.585 1.062 0.000 -0.000 -0.000 3/27000 910.0 1.568 1.568 1.071 0.000 -0.000 -0.000 3/27000 920.0 1.551 1.551 1.079 0.000 -0.000 -0.000 3/27000 930.0 1.535 1.535 1.089 0.000 -0.000 -0.000 3/27000 940.0 1.519 1.519 1.098 0.000 -0.000 -0.000 3/27000 950.0 1.504 1.504 1.107 0.000 -0.000 -0.000 3/27000 960.0 1.488 1.488 1.116 0.000 -0.000 -0.000 3/27000 970.0 1.473 1.473 1.125 0.000 -0.000 -0.000 3/27000 980.0 1.458 1.458 1.134 0.000 -0.000 -0.000 3/27000 990.0 1.444 1.444 1.144 0.000 -0.000 -0.000 3/27000 1000.0 1.430 1.430 1.153 0.000 -0.000 -0.000 3/27000 Thermal conductivity related properties were written into "kappa-m15155.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:59:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|