----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:44:03]------------------------- Compiled with OpenMP support (max 32 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 4.114826005799902 0.000000000000000 0.000000000000000 b -2.057413002899951 3.563543853175569 0.000000000000000 c 0.000000000000000 0.000000000000000 9.851858880000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.86317553598482 1.008 2 H 0.00000000000000 0.00000000000000 0.36317553598482 1.008 *3 O 0.00000000000000 0.00000000000000 0.26361177134217 15.999 4 O 0.00000000000000 0.00000000000000 0.76361177134217 15.999 *5 Cl 0.66666666666667 0.33333333333333 0.00829159767965 35.453 6 Cl 0.33333333333333 0.66666666666667 0.50829159767965 35.453 *7 Sr 0.33333333333333 0.66666666666667 0.19642109499337 87.620 8 Sr 0.66666666666667 0.33333333333333 0.69642109499337 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.114826005799902 0.000000000000000 0.000000000000000 b -2.057413002899951 3.563543853175569 0.000000000000000 c 0.000000000000000 0.000000000000000 9.851858880000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.86317553598482 1.008 > 1 2 H 0.00000000000000 0.00000000000000 0.36317553598482 1.008 > 2 *3 O 0.00000000000000 0.00000000000000 0.26361177134217 15.999 > 3 4 O 0.00000000000000 0.00000000000000 0.76361177134217 15.999 > 4 *5 Cl 0.66666666666667 0.33333333333333 0.00829159767965 35.453 > 5 6 Cl 0.33333333333333 0.66666666666667 0.50829159767965 35.453 > 6 *7 Sr 0.33333333333333 0.66666666666667 0.19642109499337 87.620 > 7 8 Sr 0.66666666666667 0.33333333333333 0.69642109499337 87.620 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.344478017399705 0.000000000000000 0.000000000000000 b -6.172239008699853 10.690631559526707 0.000000000000000 c 0.000000000000000 0.000000000000000 19.703717760000000 Atomic positions (fractional): *1 H 0.00000000000000 0.00000000000000 0.43158776799241 1.008 > 1 2 H 0.33333333333333 0.00000000000000 0.43158776799241 1.008 > 1 3 H 0.66666666666667 0.00000000000000 0.43158776799241 1.008 > 1 4 H 0.00000000000000 0.33333333333333 0.43158776799241 1.008 > 1 5 H 0.33333333333333 0.33333333333333 0.43158776799241 1.008 > 1 6 H 0.66666666666667 0.33333333333333 0.43158776799241 1.008 > 1 7 H 0.00000000000000 0.66666666666667 0.43158776799241 1.008 > 1 8 H 0.33333333333333 0.66666666666667 0.43158776799241 1.008 > 1 9 H 0.66666666666667 0.66666666666667 0.43158776799241 1.008 > 1 10 H 0.00000000000000 0.00000000000000 0.93158776799241 1.008 > 1 11 H 0.33333333333333 0.00000000000000 0.93158776799241 1.008 > 1 12 H 0.66666666666667 0.00000000000000 0.93158776799241 1.008 > 1 13 H 0.00000000000000 0.33333333333333 0.93158776799241 1.008 > 1 14 H 0.33333333333333 0.33333333333333 0.93158776799241 1.008 > 1 15 H 0.66666666666667 0.33333333333333 0.93158776799241 1.008 > 1 16 H 0.00000000000000 0.66666666666667 0.93158776799241 1.008 > 1 17 H 0.33333333333333 0.66666666666667 0.93158776799241 1.008 > 1 18 H 0.66666666666667 0.66666666666667 0.93158776799241 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.18158776799241 1.008 > 2 20 H 0.33333333333333 0.00000000000000 0.18158776799241 1.008 > 2 21 H 0.66666666666667 0.00000000000000 0.18158776799241 1.008 > 2 22 H 0.00000000000000 0.33333333333333 0.18158776799241 1.008 > 2 23 H 0.33333333333333 0.33333333333333 0.18158776799241 1.008 > 2 24 H 0.66666666666667 0.33333333333333 0.18158776799241 1.008 > 2 25 H 0.00000000000000 0.66666666666667 0.18158776799241 1.008 > 2 26 H 0.33333333333333 0.66666666666667 0.18158776799241 1.008 > 2 27 H 0.66666666666667 0.66666666666667 0.18158776799241 1.008 > 2 28 H 0.00000000000000 0.00000000000000 0.68158776799241 1.008 > 2 29 H 0.33333333333333 0.00000000000000 0.68158776799241 1.008 > 2 30 H 0.66666666666667 0.00000000000000 0.68158776799241 1.008 > 2 31 H 0.00000000000000 0.33333333333333 0.68158776799241 1.008 > 2 32 H 0.33333333333333 0.33333333333333 0.68158776799241 1.008 > 2 33 H 0.66666666666667 0.33333333333333 0.68158776799241 1.008 > 2 34 H 0.00000000000000 0.66666666666667 0.68158776799241 1.008 > 2 35 H 0.33333333333333 0.66666666666667 0.68158776799241 1.008 > 2 36 H 0.66666666666667 0.66666666666667 0.68158776799241 1.008 > 2 *37 O 0.00000000000000 0.00000000000000 0.13180588567108 15.999 > 3 38 O 0.33333333333333 0.00000000000000 0.13180588567108 15.999 > 3 39 O 0.66666666666667 0.00000000000000 0.13180588567108 15.999 > 3 40 O 0.00000000000000 0.33333333333333 0.13180588567108 15.999 > 3 41 O 0.33333333333333 0.33333333333333 0.13180588567108 15.999 > 3 42 O 0.66666666666667 0.33333333333333 0.13180588567108 15.999 > 3 43 O 0.00000000000000 0.66666666666667 0.13180588567108 15.999 > 3 44 O 0.33333333333333 0.66666666666667 0.13180588567108 15.999 > 3 45 O 0.66666666666667 0.66666666666667 0.13180588567108 15.999 > 3 46 O 0.00000000000000 0.00000000000000 0.63180588567108 15.999 > 3 47 O 0.33333333333333 0.00000000000000 0.63180588567108 15.999 > 3 48 O 0.66666666666667 0.00000000000000 0.63180588567108 15.999 > 3 49 O 0.00000000000000 0.33333333333333 0.63180588567108 15.999 > 3 50 O 0.33333333333333 0.33333333333333 0.63180588567108 15.999 > 3 51 O 0.66666666666667 0.33333333333333 0.63180588567108 15.999 > 3 52 O 0.00000000000000 0.66666666666667 0.63180588567108 15.999 > 3 53 O 0.33333333333333 0.66666666666667 0.63180588567108 15.999 > 3 54 O 0.66666666666667 0.66666666666667 0.63180588567108 15.999 > 3 55 O 0.00000000000000 0.00000000000000 0.38180588567108 15.999 > 4 56 O 0.33333333333333 0.00000000000000 0.38180588567108 15.999 > 4 57 O 0.66666666666667 0.00000000000000 0.38180588567108 15.999 > 4 58 O 0.00000000000000 0.33333333333333 0.38180588567108 15.999 > 4 59 O 0.33333333333333 0.33333333333333 0.38180588567108 15.999 > 4 60 O 0.66666666666667 0.33333333333333 0.38180588567108 15.999 > 4 61 O 0.00000000000000 0.66666666666667 0.38180588567108 15.999 > 4 62 O 0.33333333333333 0.66666666666667 0.38180588567108 15.999 > 4 63 O 0.66666666666667 0.66666666666667 0.38180588567108 15.999 > 4 64 O 0.00000000000000 0.00000000000000 0.88180588567108 15.999 > 4 65 O 0.33333333333333 0.00000000000000 0.88180588567108 15.999 > 4 66 O 0.66666666666667 0.00000000000000 0.88180588567108 15.999 > 4 67 O 0.00000000000000 0.33333333333333 0.88180588567108 15.999 > 4 68 O 0.33333333333333 0.33333333333333 0.88180588567108 15.999 > 4 69 O 0.66666666666667 0.33333333333333 0.88180588567108 15.999 > 4 70 O 0.00000000000000 0.66666666666667 0.88180588567108 15.999 > 4 71 O 0.33333333333333 0.66666666666667 0.88180588567108 15.999 > 4 72 O 0.66666666666667 0.66666666666667 0.88180588567108 15.999 > 4 *73 Cl 0.22222222222222 0.11111111111111 0.00414579883982 35.453 > 5 74 Cl 0.55555555555556 0.11111111111111 0.00414579883982 35.453 > 5 75 Cl 0.88888888888889 0.11111111111111 0.00414579883982 35.453 > 5 76 Cl 0.22222222222222 0.44444444444444 0.00414579883982 35.453 > 5 77 Cl 0.55555555555556 0.44444444444444 0.00414579883982 35.453 > 5 78 Cl 0.88888888888889 0.44444444444444 0.00414579883982 35.453 > 5 79 Cl 0.22222222222222 0.77777777777778 0.00414579883982 35.453 > 5 80 Cl 0.55555555555556 0.77777777777778 0.00414579883982 35.453 > 5 81 Cl 0.88888888888889 0.77777777777778 0.00414579883982 35.453 > 5 82 Cl 0.22222222222222 0.11111111111111 0.50414579883982 35.453 > 5 83 Cl 0.55555555555556 0.11111111111111 0.50414579883982 35.453 > 5 84 Cl 0.88888888888889 0.11111111111111 0.50414579883982 35.453 > 5 85 Cl 0.22222222222222 0.44444444444444 0.50414579883982 35.453 > 5 86 Cl 0.55555555555556 0.44444444444444 0.50414579883982 35.453 > 5 87 Cl 0.88888888888889 0.44444444444444 0.50414579883982 35.453 > 5 88 Cl 0.22222222222222 0.77777777777778 0.50414579883982 35.453 > 5 89 Cl 0.55555555555556 0.77777777777778 0.50414579883982 35.453 > 5 90 Cl 0.88888888888889 0.77777777777778 0.50414579883982 35.453 > 5 91 Cl 0.11111111111111 0.22222222222222 0.25414579883982 35.453 > 6 92 Cl 0.44444444444444 0.22222222222222 0.25414579883982 35.453 > 6 93 Cl 0.77777777777778 0.22222222222222 0.25414579883982 35.453 > 6 94 Cl 0.11111111111111 0.55555555555556 0.25414579883982 35.453 > 6 95 Cl 0.44444444444444 0.55555555555556 0.25414579883982 35.453 > 6 96 Cl 0.77777777777778 0.55555555555556 0.25414579883982 35.453 > 6 97 Cl 0.11111111111111 0.88888888888889 0.25414579883982 35.453 > 6 98 Cl 0.44444444444444 0.88888888888889 0.25414579883982 35.453 > 6 99 Cl 0.77777777777778 0.88888888888889 0.25414579883982 35.453 > 6 100 Cl 0.11111111111111 0.22222222222222 0.75414579883982 35.453 > 6 101 Cl 0.44444444444444 0.22222222222222 0.75414579883982 35.453 > 6 102 Cl 0.77777777777778 0.22222222222222 0.75414579883982 35.453 > 6 103 Cl 0.11111111111111 0.55555555555556 0.75414579883982 35.453 > 6 104 Cl 0.44444444444444 0.55555555555556 0.75414579883982 35.453 > 6 105 Cl 0.77777777777778 0.55555555555556 0.75414579883982 35.453 > 6 106 Cl 0.11111111111111 0.88888888888889 0.75414579883982 35.453 > 6 107 Cl 0.44444444444444 0.88888888888889 0.75414579883982 35.453 > 6 108 Cl 0.77777777777778 0.88888888888889 0.75414579883982 35.453 > 6 *109 Sr 0.11111111111111 0.22222222222222 0.09821054749668 87.620 > 7 110 Sr 0.44444444444444 0.22222222222222 0.09821054749668 87.620 > 7 111 Sr 0.77777777777778 0.22222222222222 0.09821054749668 87.620 > 7 112 Sr 0.11111111111111 0.55555555555556 0.09821054749668 87.620 > 7 113 Sr 0.44444444444444 0.55555555555556 0.09821054749668 87.620 > 7 114 Sr 0.77777777777778 0.55555555555556 0.09821054749668 87.620 > 7 115 Sr 0.11111111111111 0.88888888888889 0.09821054749668 87.620 > 7 116 Sr 0.44444444444444 0.88888888888889 0.09821054749668 87.620 > 7 117 Sr 0.77777777777778 0.88888888888889 0.09821054749668 87.620 > 7 118 Sr 0.11111111111111 0.22222222222222 0.59821054749668 87.620 > 7 119 Sr 0.44444444444444 0.22222222222222 0.59821054749668 87.620 > 7 120 Sr 0.77777777777778 0.22222222222222 0.59821054749668 87.620 > 7 121 Sr 0.11111111111111 0.55555555555556 0.59821054749668 87.620 > 7 122 Sr 0.44444444444444 0.55555555555556 0.59821054749668 87.620 > 7 123 Sr 0.77777777777778 0.55555555555556 0.59821054749668 87.620 > 7 124 Sr 0.11111111111111 0.88888888888889 0.59821054749668 87.620 > 7 125 Sr 0.44444444444444 0.88888888888889 0.59821054749668 87.620 > 7 126 Sr 0.77777777777778 0.88888888888889 0.59821054749668 87.620 > 7 127 Sr 0.22222222222222 0.11111111111111 0.34821054749668 87.620 > 8 128 Sr 0.55555555555556 0.11111111111111 0.34821054749668 87.620 > 8 129 Sr 0.88888888888889 0.11111111111111 0.34821054749668 87.620 > 8 130 Sr 0.22222222222222 0.44444444444444 0.34821054749668 87.620 > 8 131 Sr 0.55555555555556 0.44444444444444 0.34821054749668 87.620 > 8 132 Sr 0.88888888888889 0.44444444444444 0.34821054749668 87.620 > 8 133 Sr 0.22222222222222 0.77777777777778 0.34821054749668 87.620 > 8 134 Sr 0.55555555555556 0.77777777777778 0.34821054749668 87.620 > 8 135 Sr 0.88888888888889 0.77777777777778 0.34821054749668 87.620 > 8 136 Sr 0.22222222222222 0.11111111111111 0.84821054749668 87.620 > 8 137 Sr 0.55555555555556 0.11111111111111 0.84821054749668 87.620 > 8 138 Sr 0.88888888888889 0.11111111111111 0.84821054749668 87.620 > 8 139 Sr 0.22222222222222 0.44444444444444 0.84821054749668 87.620 > 8 140 Sr 0.55555555555556 0.44444444444444 0.84821054749668 87.620 > 8 141 Sr 0.88888888888889 0.44444444444444 0.84821054749668 87.620 > 8 142 Sr 0.22222222222222 0.77777777777778 0.84821054749668 87.620 > 8 143 Sr 0.55555555555556 0.77777777777778 0.84821054749668 87.620 > 8 144 Sr 0.88888888888889 0.77777777777778 0.84821054749668 87.620 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8843156 0.0000000 0.0000000 0.0000000 2.8843156 0.0000000 0.0000000 0.0000000 2.8036614 -------------------------- Born effective charges -------------------------- 1 H 0.4119122 0.0000000 0.0000000 0.0000000 0.4119122 0.0000000 0.0000000 0.0000000 0.2913131 2 H 0.4119122 0.0000000 0.0000000 0.0000000 0.4119122 0.0000000 0.0000000 0.0000000 0.2913131 3 O -1.7334897 0.0000000 0.0000000 0.0000000 -1.7334897 0.0000000 0.0000000 0.0000000 -1.2333850 4 O -1.7334897 0.0000000 0.0000000 0.0000000 -1.7334897 0.0000000 0.0000000 0.0000000 -1.2333850 5 Cl -1.1072361 0.0000000 0.0000000 0.0000000 -1.1072361 0.0000000 0.0000000 0.0000000 -1.3035541 6 Cl -1.1072361 0.0000000 0.0000000 0.0000000 -1.1072361 0.0000000 0.0000000 0.0000000 -1.3035541 7 Sr 2.4288136 -0.0000000 0.0000000 -0.0000000 2.4288136 0.0000000 0.0000000 0.0000000 2.2456260 8 Sr 2.4288136 -0.0000000 0.0000000 -0.0000000 2.4288136 0.0000000 0.0000000 0.0000000 2.2456260 ---------------------------------------------------------------------------- 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: 376 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: 0.275 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.289 --------------------------------- 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: 376 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 05:44:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:44:09]------------------------- Compiled with OpenMP support (max 32 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 4.114826005799902 0.000000000000000 0.000000000000000 b -2.057413002899951 3.563543853175569 0.000000000000000 c 0.000000000000000 0.000000000000000 9.851858880000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.86317553598482 1.008 2 H 0.00000000000000 0.00000000000000 0.36317553598482 1.008 3 O 0.00000000000000 0.00000000000000 0.26361177134217 15.999 4 O 0.00000000000000 0.00000000000000 0.76361177134217 15.999 5 Cl 0.66666666666667 0.33333333333333 0.00829159767965 35.453 6 Cl 0.33333333333333 0.66666666666667 0.50829159767965 35.453 7 Sr 0.33333333333333 0.66666666666667 0.19642109499337 87.620 8 Sr 0.66666666666667 0.33333333333333 0.69642109499337 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.344478017399705 0.000000000000000 0.000000000000000 b -6.172239008699853 10.690631559526707 0.000000000000000 c 0.000000000000000 0.000000000000000 19.703717760000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.43158776799241 1.008 > 1 2 H 0.33333333333333 0.00000000000000 0.43158776799241 1.008 > 1 3 H 0.66666666666667 0.00000000000000 0.43158776799241 1.008 > 1 4 H 0.00000000000000 0.33333333333333 0.43158776799241 1.008 > 1 5 H 0.33333333333333 0.33333333333333 0.43158776799241 1.008 > 1 6 H 0.66666666666667 0.33333333333333 0.43158776799241 1.008 > 1 7 H 0.00000000000000 0.66666666666667 0.43158776799241 1.008 > 1 8 H 0.33333333333333 0.66666666666667 0.43158776799241 1.008 > 1 9 H 0.66666666666667 0.66666666666667 0.43158776799241 1.008 > 1 10 H 0.00000000000000 0.00000000000000 0.93158776799241 1.008 > 1 11 H 0.33333333333333 0.00000000000000 0.93158776799241 1.008 > 1 12 H 0.66666666666667 0.00000000000000 0.93158776799241 1.008 > 1 13 H 0.00000000000000 0.33333333333333 0.93158776799241 1.008 > 1 14 H 0.33333333333333 0.33333333333333 0.93158776799241 1.008 > 1 15 H 0.66666666666667 0.33333333333333 0.93158776799241 1.008 > 1 16 H 0.00000000000000 0.66666666666667 0.93158776799241 1.008 > 1 17 H 0.33333333333333 0.66666666666667 0.93158776799241 1.008 > 1 18 H 0.66666666666667 0.66666666666667 0.93158776799241 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.18158776799241 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.18158776799241 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.18158776799241 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.18158776799241 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.18158776799241 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.18158776799241 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.18158776799241 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.18158776799241 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.18158776799241 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.68158776799241 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.68158776799241 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.68158776799241 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.68158776799241 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.68158776799241 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.68158776799241 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.68158776799241 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.68158776799241 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.68158776799241 1.008 > 19 37 O 0.00000000000000 0.00000000000000 0.13180588567108 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.13180588567108 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.13180588567108 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.13180588567108 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.13180588567108 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.13180588567108 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.13180588567108 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.13180588567108 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.13180588567108 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.63180588567108 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.63180588567108 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.63180588567108 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.63180588567108 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.63180588567108 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.63180588567108 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.63180588567108 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.63180588567108 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.63180588567108 15.999 > 37 55 O 0.00000000000000 0.00000000000000 0.38180588567108 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.38180588567108 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.38180588567108 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.38180588567108 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.38180588567108 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.38180588567108 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.38180588567108 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.38180588567108 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.38180588567108 15.999 > 55 64 O 0.00000000000000 0.00000000000000 0.88180588567108 15.999 > 55 65 O 0.33333333333333 0.00000000000000 0.88180588567108 15.999 > 55 66 O 0.66666666666667 0.00000000000000 0.88180588567108 15.999 > 55 67 O 0.00000000000000 0.33333333333333 0.88180588567108 15.999 > 55 68 O 0.33333333333333 0.33333333333333 0.88180588567108 15.999 > 55 69 O 0.66666666666667 0.33333333333333 0.88180588567108 15.999 > 55 70 O 0.00000000000000 0.66666666666667 0.88180588567108 15.999 > 55 71 O 0.33333333333333 0.66666666666667 0.88180588567108 15.999 > 55 72 O 0.66666666666667 0.66666666666667 0.88180588567108 15.999 > 55 73 Cl 0.22222222222222 0.11111111111111 0.00414579883982 35.453 > 73 74 Cl 0.55555555555556 0.11111111111111 0.00414579883982 35.453 > 73 75 Cl 0.88888888888889 0.11111111111111 0.00414579883982 35.453 > 73 76 Cl 0.22222222222222 0.44444444444444 0.00414579883982 35.453 > 73 77 Cl 0.55555555555556 0.44444444444444 0.00414579883982 35.453 > 73 78 Cl 0.88888888888889 0.44444444444444 0.00414579883982 35.453 > 73 79 Cl 0.22222222222222 0.77777777777778 0.00414579883982 35.453 > 73 80 Cl 0.55555555555556 0.77777777777778 0.00414579883982 35.453 > 73 81 Cl 0.88888888888889 0.77777777777778 0.00414579883982 35.453 > 73 82 Cl 0.22222222222222 0.11111111111111 0.50414579883982 35.453 > 73 83 Cl 0.55555555555556 0.11111111111111 0.50414579883982 35.453 > 73 84 Cl 0.88888888888889 0.11111111111111 0.50414579883982 35.453 > 73 85 Cl 0.22222222222222 0.44444444444444 0.50414579883982 35.453 > 73 86 Cl 0.55555555555556 0.44444444444444 0.50414579883982 35.453 > 73 87 Cl 0.88888888888889 0.44444444444444 0.50414579883982 35.453 > 73 88 Cl 0.22222222222222 0.77777777777778 0.50414579883982 35.453 > 73 89 Cl 0.55555555555556 0.77777777777778 0.50414579883982 35.453 > 73 90 Cl 0.88888888888889 0.77777777777778 0.50414579883982 35.453 > 73 91 Cl 0.11111111111111 0.22222222222222 0.25414579883982 35.453 > 91 92 Cl 0.44444444444444 0.22222222222222 0.25414579883982 35.453 > 91 93 Cl 0.77777777777778 0.22222222222222 0.25414579883982 35.453 > 91 94 Cl 0.11111111111111 0.55555555555556 0.25414579883982 35.453 > 91 95 Cl 0.44444444444444 0.55555555555556 0.25414579883982 35.453 > 91 96 Cl 0.77777777777778 0.55555555555556 0.25414579883982 35.453 > 91 97 Cl 0.11111111111111 0.88888888888889 0.25414579883982 35.453 > 91 98 Cl 0.44444444444444 0.88888888888889 0.25414579883982 35.453 > 91 99 Cl 0.77777777777778 0.88888888888889 0.25414579883982 35.453 > 91 100 Cl 0.11111111111111 0.22222222222222 0.75414579883982 35.453 > 91 101 Cl 0.44444444444444 0.22222222222222 0.75414579883982 35.453 > 91 102 Cl 0.77777777777778 0.22222222222222 0.75414579883982 35.453 > 91 103 Cl 0.11111111111111 0.55555555555556 0.75414579883982 35.453 > 91 104 Cl 0.44444444444444 0.55555555555556 0.75414579883982 35.453 > 91 105 Cl 0.77777777777778 0.55555555555556 0.75414579883982 35.453 > 91 106 Cl 0.11111111111111 0.88888888888889 0.75414579883982 35.453 > 91 107 Cl 0.44444444444444 0.88888888888889 0.75414579883982 35.453 > 91 108 Cl 0.77777777777778 0.88888888888889 0.75414579883982 35.453 > 91 109 Sr 0.11111111111111 0.22222222222222 0.09821054749668 87.620 > 109 110 Sr 0.44444444444444 0.22222222222222 0.09821054749668 87.620 > 109 111 Sr 0.77777777777778 0.22222222222222 0.09821054749668 87.620 > 109 112 Sr 0.11111111111111 0.55555555555556 0.09821054749668 87.620 > 109 113 Sr 0.44444444444444 0.55555555555556 0.09821054749668 87.620 > 109 114 Sr 0.77777777777778 0.55555555555556 0.09821054749668 87.620 > 109 115 Sr 0.11111111111111 0.88888888888889 0.09821054749668 87.620 > 109 116 Sr 0.44444444444444 0.88888888888889 0.09821054749668 87.620 > 109 117 Sr 0.77777777777778 0.88888888888889 0.09821054749668 87.620 > 109 118 Sr 0.11111111111111 0.22222222222222 0.59821054749668 87.620 > 109 119 Sr 0.44444444444444 0.22222222222222 0.59821054749668 87.620 > 109 120 Sr 0.77777777777778 0.22222222222222 0.59821054749668 87.620 > 109 121 Sr 0.11111111111111 0.55555555555556 0.59821054749668 87.620 > 109 122 Sr 0.44444444444444 0.55555555555556 0.59821054749668 87.620 > 109 123 Sr 0.77777777777778 0.55555555555556 0.59821054749668 87.620 > 109 124 Sr 0.11111111111111 0.88888888888889 0.59821054749668 87.620 > 109 125 Sr 0.44444444444444 0.88888888888889 0.59821054749668 87.620 > 109 126 Sr 0.77777777777778 0.88888888888889 0.59821054749668 87.620 > 109 127 Sr 0.22222222222222 0.11111111111111 0.34821054749668 87.620 > 127 128 Sr 0.55555555555556 0.11111111111111 0.34821054749668 87.620 > 127 129 Sr 0.88888888888889 0.11111111111111 0.34821054749668 87.620 > 127 130 Sr 0.22222222222222 0.44444444444444 0.34821054749668 87.620 > 127 131 Sr 0.55555555555556 0.44444444444444 0.34821054749668 87.620 > 127 132 Sr 0.88888888888889 0.44444444444444 0.34821054749668 87.620 > 127 133 Sr 0.22222222222222 0.77777777777778 0.34821054749668 87.620 > 127 134 Sr 0.55555555555556 0.77777777777778 0.34821054749668 87.620 > 127 135 Sr 0.88888888888889 0.77777777777778 0.34821054749668 87.620 > 127 136 Sr 0.22222222222222 0.11111111111111 0.84821054749668 87.620 > 127 137 Sr 0.55555555555556 0.11111111111111 0.84821054749668 87.620 > 127 138 Sr 0.88888888888889 0.11111111111111 0.84821054749668 87.620 > 127 139 Sr 0.22222222222222 0.44444444444444 0.84821054749668 87.620 > 127 140 Sr 0.55555555555556 0.44444444444444 0.84821054749668 87.620 > 127 141 Sr 0.88888888888889 0.44444444444444 0.84821054749668 87.620 > 127 142 Sr 0.22222222222222 0.77777777777778 0.84821054749668 87.620 > 127 143 Sr 0.55555555555556 0.77777777777778 0.84821054749668 87.620 > 127 144 Sr 0.88888888888889 0.77777777777778 0.84821054749668 87.620 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8843156 0.0000000 0.0000000 0.0000000 2.8843156 0.0000000 0.0000000 0.0000000 2.8036614 -------------------------- Born effective charges -------------------------- 1 H 0.4119122 0.0000000 0.0000000 0.0000000 0.4119122 0.0000000 0.0000000 0.0000000 0.2913131 2 H 0.4119122 0.0000000 0.0000000 0.0000000 0.4119122 0.0000000 0.0000000 0.0000000 0.2913131 3 O -1.7334897 0.0000000 0.0000000 0.0000000 -1.7334897 0.0000000 0.0000000 0.0000000 -1.2333850 4 O -1.7334897 0.0000000 0.0000000 0.0000000 -1.7334897 0.0000000 0.0000000 0.0000000 -1.2333850 5 Cl -1.1072361 0.0000000 0.0000000 0.0000000 -1.1072361 0.0000000 0.0000000 0.0000000 -1.3035541 6 Cl -1.1072361 0.0000000 0.0000000 0.0000000 -1.1072361 0.0000000 0.0000000 0.0000000 -1.3035541 7 Sr 2.4288136 -0.0000000 0.0000000 -0.0000000 2.4288136 0.0000000 0.0000000 0.0000000 2.2456260 8 Sr 2.4288136 -0.0000000 0.0000000 -0.0000000 2.4288136 0.0000000 0.0000000 0.0000000 2.2456260 ---------------------------------------------------------------------------- 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 05:44:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:44:23]------------------------- Compiled with OpenMP support (max 32 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 4.114826005799902 0.000000000000000 0.000000000000000 b -2.057413002899951 3.563543853175569 0.000000000000000 c 0.000000000000000 0.000000000000000 9.851858880000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.86317553598482 1.008 2 H 0.00000000000000 0.00000000000000 0.36317553598482 1.008 3 O 0.00000000000000 0.00000000000000 0.26361177134217 15.999 4 O 0.00000000000000 0.00000000000000 0.76361177134217 15.999 5 Cl 0.66666666666667 0.33333333333333 0.00829159767965 35.453 6 Cl 0.33333333333333 0.66666666666667 0.50829159767965 35.453 7 Sr 0.33333333333333 0.66666666666667 0.19642109499337 87.620 8 Sr 0.66666666666667 0.33333333333333 0.69642109499337 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.344478017399705 0.000000000000000 0.000000000000000 b -6.172239008699853 10.690631559526707 0.000000000000000 c 0.000000000000000 0.000000000000000 19.703717760000000 Atomic positions (fractional): 1 H 0.00000000000000 0.00000000000000 0.43158776799241 1.008 > 1 2 H 0.33333333333333 0.00000000000000 0.43158776799241 1.008 > 1 3 H 0.66666666666667 0.00000000000000 0.43158776799241 1.008 > 1 4 H 0.00000000000000 0.33333333333333 0.43158776799241 1.008 > 1 5 H 0.33333333333333 0.33333333333333 0.43158776799241 1.008 > 1 6 H 0.66666666666667 0.33333333333333 0.43158776799241 1.008 > 1 7 H 0.00000000000000 0.66666666666667 0.43158776799241 1.008 > 1 8 H 0.33333333333333 0.66666666666667 0.43158776799241 1.008 > 1 9 H 0.66666666666667 0.66666666666667 0.43158776799241 1.008 > 1 10 H 0.00000000000000 0.00000000000000 0.93158776799241 1.008 > 1 11 H 0.33333333333333 0.00000000000000 0.93158776799241 1.008 > 1 12 H 0.66666666666667 0.00000000000000 0.93158776799241 1.008 > 1 13 H 0.00000000000000 0.33333333333333 0.93158776799241 1.008 > 1 14 H 0.33333333333333 0.33333333333333 0.93158776799241 1.008 > 1 15 H 0.66666666666667 0.33333333333333 0.93158776799241 1.008 > 1 16 H 0.00000000000000 0.66666666666667 0.93158776799241 1.008 > 1 17 H 0.33333333333333 0.66666666666667 0.93158776799241 1.008 > 1 18 H 0.66666666666667 0.66666666666667 0.93158776799241 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.18158776799241 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.18158776799241 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.18158776799241 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.18158776799241 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.18158776799241 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.18158776799241 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.18158776799241 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.18158776799241 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.18158776799241 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.68158776799241 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.68158776799241 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.68158776799241 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.68158776799241 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.68158776799241 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.68158776799241 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.68158776799241 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.68158776799241 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.68158776799241 1.008 > 19 37 O 0.00000000000000 0.00000000000000 0.13180588567108 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.13180588567108 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.13180588567108 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.13180588567108 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.13180588567108 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.13180588567108 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.13180588567108 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.13180588567108 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.13180588567108 15.999 > 37 46 O 0.00000000000000 0.00000000000000 0.63180588567108 15.999 > 37 47 O 0.33333333333333 0.00000000000000 0.63180588567108 15.999 > 37 48 O 0.66666666666667 0.00000000000000 0.63180588567108 15.999 > 37 49 O 0.00000000000000 0.33333333333333 0.63180588567108 15.999 > 37 50 O 0.33333333333333 0.33333333333333 0.63180588567108 15.999 > 37 51 O 0.66666666666667 0.33333333333333 0.63180588567108 15.999 > 37 52 O 0.00000000000000 0.66666666666667 0.63180588567108 15.999 > 37 53 O 0.33333333333333 0.66666666666667 0.63180588567108 15.999 > 37 54 O 0.66666666666667 0.66666666666667 0.63180588567108 15.999 > 37 55 O 0.00000000000000 0.00000000000000 0.38180588567108 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.38180588567108 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.38180588567108 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.38180588567108 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.38180588567108 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.38180588567108 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.38180588567108 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.38180588567108 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.38180588567108 15.999 > 55 64 O 0.00000000000000 0.00000000000000 0.88180588567108 15.999 > 55 65 O 0.33333333333333 0.00000000000000 0.88180588567108 15.999 > 55 66 O 0.66666666666667 0.00000000000000 0.88180588567108 15.999 > 55 67 O 0.00000000000000 0.33333333333333 0.88180588567108 15.999 > 55 68 O 0.33333333333333 0.33333333333333 0.88180588567108 15.999 > 55 69 O 0.66666666666667 0.33333333333333 0.88180588567108 15.999 > 55 70 O 0.00000000000000 0.66666666666667 0.88180588567108 15.999 > 55 71 O 0.33333333333333 0.66666666666667 0.88180588567108 15.999 > 55 72 O 0.66666666666667 0.66666666666667 0.88180588567108 15.999 > 55 73 Cl 0.22222222222222 0.11111111111111 0.00414579883982 35.453 > 73 74 Cl 0.55555555555556 0.11111111111111 0.00414579883982 35.453 > 73 75 Cl 0.88888888888889 0.11111111111111 0.00414579883982 35.453 > 73 76 Cl 0.22222222222222 0.44444444444444 0.00414579883982 35.453 > 73 77 Cl 0.55555555555556 0.44444444444444 0.00414579883982 35.453 > 73 78 Cl 0.88888888888889 0.44444444444444 0.00414579883982 35.453 > 73 79 Cl 0.22222222222222 0.77777777777778 0.00414579883982 35.453 > 73 80 Cl 0.55555555555556 0.77777777777778 0.00414579883982 35.453 > 73 81 Cl 0.88888888888889 0.77777777777778 0.00414579883982 35.453 > 73 82 Cl 0.22222222222222 0.11111111111111 0.50414579883982 35.453 > 73 83 Cl 0.55555555555556 0.11111111111111 0.50414579883982 35.453 > 73 84 Cl 0.88888888888889 0.11111111111111 0.50414579883982 35.453 > 73 85 Cl 0.22222222222222 0.44444444444444 0.50414579883982 35.453 > 73 86 Cl 0.55555555555556 0.44444444444444 0.50414579883982 35.453 > 73 87 Cl 0.88888888888889 0.44444444444444 0.50414579883982 35.453 > 73 88 Cl 0.22222222222222 0.77777777777778 0.50414579883982 35.453 > 73 89 Cl 0.55555555555556 0.77777777777778 0.50414579883982 35.453 > 73 90 Cl 0.88888888888889 0.77777777777778 0.50414579883982 35.453 > 73 91 Cl 0.11111111111111 0.22222222222222 0.25414579883982 35.453 > 91 92 Cl 0.44444444444444 0.22222222222222 0.25414579883982 35.453 > 91 93 Cl 0.77777777777778 0.22222222222222 0.25414579883982 35.453 > 91 94 Cl 0.11111111111111 0.55555555555556 0.25414579883982 35.453 > 91 95 Cl 0.44444444444444 0.55555555555556 0.25414579883982 35.453 > 91 96 Cl 0.77777777777778 0.55555555555556 0.25414579883982 35.453 > 91 97 Cl 0.11111111111111 0.88888888888889 0.25414579883982 35.453 > 91 98 Cl 0.44444444444444 0.88888888888889 0.25414579883982 35.453 > 91 99 Cl 0.77777777777778 0.88888888888889 0.25414579883982 35.453 > 91 100 Cl 0.11111111111111 0.22222222222222 0.75414579883982 35.453 > 91 101 Cl 0.44444444444444 0.22222222222222 0.75414579883982 35.453 > 91 102 Cl 0.77777777777778 0.22222222222222 0.75414579883982 35.453 > 91 103 Cl 0.11111111111111 0.55555555555556 0.75414579883982 35.453 > 91 104 Cl 0.44444444444444 0.55555555555556 0.75414579883982 35.453 > 91 105 Cl 0.77777777777778 0.55555555555556 0.75414579883982 35.453 > 91 106 Cl 0.11111111111111 0.88888888888889 0.75414579883982 35.453 > 91 107 Cl 0.44444444444444 0.88888888888889 0.75414579883982 35.453 > 91 108 Cl 0.77777777777778 0.88888888888889 0.75414579883982 35.453 > 91 109 Sr 0.11111111111111 0.22222222222222 0.09821054749668 87.620 > 109 110 Sr 0.44444444444444 0.22222222222222 0.09821054749668 87.620 > 109 111 Sr 0.77777777777778 0.22222222222222 0.09821054749668 87.620 > 109 112 Sr 0.11111111111111 0.55555555555556 0.09821054749668 87.620 > 109 113 Sr 0.44444444444444 0.55555555555556 0.09821054749668 87.620 > 109 114 Sr 0.77777777777778 0.55555555555556 0.09821054749668 87.620 > 109 115 Sr 0.11111111111111 0.88888888888889 0.09821054749668 87.620 > 109 116 Sr 0.44444444444444 0.88888888888889 0.09821054749668 87.620 > 109 117 Sr 0.77777777777778 0.88888888888889 0.09821054749668 87.620 > 109 118 Sr 0.11111111111111 0.22222222222222 0.59821054749668 87.620 > 109 119 Sr 0.44444444444444 0.22222222222222 0.59821054749668 87.620 > 109 120 Sr 0.77777777777778 0.22222222222222 0.59821054749668 87.620 > 109 121 Sr 0.11111111111111 0.55555555555556 0.59821054749668 87.620 > 109 122 Sr 0.44444444444444 0.55555555555556 0.59821054749668 87.620 > 109 123 Sr 0.77777777777778 0.55555555555556 0.59821054749668 87.620 > 109 124 Sr 0.11111111111111 0.88888888888889 0.59821054749668 87.620 > 109 125 Sr 0.44444444444444 0.88888888888889 0.59821054749668 87.620 > 109 126 Sr 0.77777777777778 0.88888888888889 0.59821054749668 87.620 > 109 127 Sr 0.22222222222222 0.11111111111111 0.34821054749668 87.620 > 127 128 Sr 0.55555555555556 0.11111111111111 0.34821054749668 87.620 > 127 129 Sr 0.88888888888889 0.11111111111111 0.34821054749668 87.620 > 127 130 Sr 0.22222222222222 0.44444444444444 0.34821054749668 87.620 > 127 131 Sr 0.55555555555556 0.44444444444444 0.34821054749668 87.620 > 127 132 Sr 0.88888888888889 0.44444444444444 0.34821054749668 87.620 > 127 133 Sr 0.22222222222222 0.77777777777778 0.34821054749668 87.620 > 127 134 Sr 0.55555555555556 0.77777777777778 0.34821054749668 87.620 > 127 135 Sr 0.88888888888889 0.77777777777778 0.34821054749668 87.620 > 127 136 Sr 0.22222222222222 0.11111111111111 0.84821054749668 87.620 > 127 137 Sr 0.55555555555556 0.11111111111111 0.84821054749668 87.620 > 127 138 Sr 0.88888888888889 0.11111111111111 0.84821054749668 87.620 > 127 139 Sr 0.22222222222222 0.44444444444444 0.84821054749668 87.620 > 127 140 Sr 0.55555555555556 0.44444444444444 0.84821054749668 87.620 > 127 141 Sr 0.88888888888889 0.44444444444444 0.84821054749668 87.620 > 127 142 Sr 0.22222222222222 0.77777777777778 0.84821054749668 87.620 > 127 143 Sr 0.55555555555556 0.77777777777778 0.84821054749668 87.620 > 127 144 Sr 0.88888888888889 0.77777777777778 0.84821054749668 87.620 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8843156 0.0000000 0.0000000 0.0000000 2.8843156 0.0000000 0.0000000 0.0000000 2.8036614 -------------------------- Born effective charges -------------------------- 1 H 0.4119122 0.0000000 0.0000000 0.0000000 0.4119122 0.0000000 0.0000000 0.0000000 0.2913131 2 H 0.4119122 0.0000000 0.0000000 0.0000000 0.4119122 0.0000000 0.0000000 0.0000000 0.2913131 3 O -1.7334897 0.0000000 0.0000000 0.0000000 -1.7334897 0.0000000 0.0000000 0.0000000 -1.2333850 4 O -1.7334897 0.0000000 0.0000000 0.0000000 -1.7334897 0.0000000 0.0000000 0.0000000 -1.2333850 5 Cl -1.1072361 0.0000000 0.0000000 0.0000000 -1.1072361 0.0000000 0.0000000 0.0000000 -1.3035541 6 Cl -1.1072361 0.0000000 0.0000000 0.0000000 -1.1072361 0.0000000 0.0000000 0.0000000 -1.3035541 7 Sr 2.4288136 -0.0000000 0.0000000 -0.0000000 2.4288136 0.0000000 0.0000000 0.0000000 2.2456260 8 Sr 2.4288136 -0.0000000 0.0000000 -0.0000000 2.4288136 0.0000000 0.0000000 0.0000000 2.2456260 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 ... [ 14 14 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: 0.79, Number of G-points: 309, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 72 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 1.301 ( 0.000 0.000 -0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 -0.000) 0.000 3.521 ( 0.000 -0.000 0.000) 0.000 3.719 ( 0.000 0.000 -0.000) 0.000 3.719 ( -0.000 0.000 0.000) 0.000 5.254 ( 0.000 -0.000 -0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 8.264 ( 0.000 0.000 0.000) 0.000 8.916 ( -0.000 0.000 0.000) 0.000 8.916 ( 0.000 0.000 -0.000) 0.000 8.921 ( -0.000 -0.000 0.000) 0.000 8.921 ( -0.000 0.000 -0.000) 0.000 9.122 ( -0.000 -0.000 -0.000) 0.000 17.633 ( 0.000 -0.000 0.000) 0.000 17.633 ( 0.000 0.000 0.000) 0.000 17.635 ( 0.000 0.000 -0.000) 0.000 17.635 ( 0.000 -0.000 -0.000) 0.000 109.165 ( -0.000 -0.000 -0.000) 0.000 109.294 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 16.999 9.815 0.000) 19.629 0.451 ( 19.426 11.215 0.000) 22.431 0.925 ( 39.598 22.862 0.000) 45.724 1.368 ( 5.603 3.235 0.000) 6.469 1.554 ( 19.685 11.365 0.000) 22.730 3.278 ( -5.479 -3.163 0.000) 6.326 3.518 ( -0.232 -0.134 0.000) 0.268 3.600 ( 6.245 3.606 0.000) 7.211 3.714 ( -0.444 -0.256 0.000) 0.513 4.659 ( 0.715 0.413 0.000) 0.825 5.241 ( -1.145 -0.661 0.000) 1.322 5.771 ( -10.153 -5.862 0.000) 11.724 8.248 ( -1.318 -0.761 0.000) 1.522 8.901 ( -0.998 -0.576 0.000) 1.152 8.920 ( -0.430 -0.248 0.000) 0.497 9.003 ( -9.552 -5.515 0.000) 11.030 9.073 ( 12.201 7.044 0.000) 14.088 10.499 ( -2.027 -1.170 0.000) 2.340 17.610 ( -0.376 -0.217 0.000) 0.435 17.677 ( 1.954 1.128 0.000) 2.256 17.789 ( 12.653 7.305 0.000) 14.610 19.222 ( 0.583 0.336 0.000) 0.673 109.161 ( -0.372 -0.215 0.000) 0.429 109.278 ( -1.309 -0.755 0.000) 1.511 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 15.688 9.058 0.000) 18.115 0.897 ( 19.060 11.004 0.000) 22.008 1.548 ( 9.638 5.565 0.000) 11.129 1.824 ( 37.764 21.803 0.000) 43.606 2.100 ( 25.444 14.690 0.000) 29.380 3.113 ( -8.283 -4.782 0.000) 9.564 3.511 ( -0.307 -0.177 0.000) 0.355 3.701 ( -0.627 -0.362 0.000) 0.724 3.787 ( 9.438 5.449 0.000) 10.898 4.682 ( 1.193 0.689 0.000) 1.377 5.205 ( -1.884 -1.087 0.000) 2.175 5.499 ( -12.091 -6.981 0.000) 13.962 8.205 ( -2.369 -1.368 0.000) 2.735 8.722 ( -13.594 -7.849 0.000) 15.697 8.873 ( -1.390 -0.803 0.000) 1.605 8.898 ( -1.432 -0.827 0.000) 1.654 9.402 ( 14.610 8.435 0.000) 16.870 10.429 ( -4.045 -2.336 0.000) 4.671 17.620 ( 1.228 0.709 0.000) 1.419 17.719 ( 1.574 0.909 0.000) 1.818 18.171 ( 19.037 10.991 0.000) 21.982 19.242 ( 1.182 0.682 0.000) 1.365 109.148 ( -0.710 -0.410 0.000) 0.820 109.237 ( -2.118 -1.223 0.000) 2.446 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 13.536 7.815 0.000) 15.630 1.329 ( 18.117 10.460 0.000) 20.920 1.798 ( 11.612 6.704 0.000) 13.408 2.590 ( 10.969 6.333 0.000) 12.666 2.660 ( 32.751 18.909 0.000) 37.818 2.989 ( 4.318 2.493 0.000) 4.986 3.505 ( -0.240 -0.138 0.000) 0.277 3.686 ( -0.596 -0.344 0.000) 0.689 4.019 ( 10.336 5.967 0.000) 11.934 4.714 ( 1.634 0.944 0.000) 1.887 5.149 ( -3.581 -2.067 0.000) 4.134 5.257 ( -7.653 -4.418 0.000) 8.837 8.143 ( -2.883 -1.665 0.000) 3.329 8.420 ( -11.662 -6.733 0.000) 13.466 8.837 ( -1.749 -1.010 0.000) 2.020 8.854 ( -2.319 -1.339 0.000) 2.678 9.697 ( 10.255 5.921 0.000) 11.842 10.312 ( -6.001 -3.464 0.000) 6.929 17.664 ( 2.470 1.426 0.000) 2.852 17.748 ( 0.995 0.574 0.000) 1.149 18.618 ( 18.670 10.779 0.000) 21.559 19.278 ( 1.971 1.138 0.000) 2.276 109.128 ( -0.975 -0.563 0.000) 1.126 109.185 ( -2.254 -1.301 0.000) 2.602 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 10.451 6.034 0.000) 12.068 1.728 ( 16.136 9.316 0.000) 18.633 2.070 ( 11.543 6.664 0.000) 13.329 2.500 ( -9.682 -5.590 0.000) 11.180 3.332 ( 20.882 12.056 0.000) 24.112 3.387 ( 24.619 14.214 0.000) 28.427 3.500 ( -0.164 -0.095 0.000) 0.189 3.672 ( -0.664 -0.384 0.000) 0.767 4.259 ( 10.453 6.035 0.000) 12.071 4.759 ( 2.225 1.285 0.000) 2.569 5.022 ( -5.670 -3.274 0.000) 6.547 5.173 ( -1.188 -0.686 0.000) 1.372 8.077 ( -2.653 -1.532 0.000) 3.063 8.206 ( -6.646 -3.837 0.000) 7.675 8.792 ( -2.088 -1.205 0.000) 2.410 8.795 ( -2.686 -1.551 0.000) 3.102 9.866 ( 4.363 2.519 0.000) 5.038 10.155 ( -7.439 -4.295 0.000) 8.590 17.727 ( 2.748 1.587 0.000) 3.174 17.767 ( 0.723 0.417 0.000) 0.835 18.999 ( 13.538 7.816 0.000) 15.632 19.340 ( 3.600 2.079 0.000) 4.157 109.104 ( -1.101 -0.636 0.000) 1.271 109.137 ( -1.860 -1.074 0.000) 2.147 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 6.655 3.842 0.000) 7.684 2.064 ( 12.615 7.283 0.000) 14.567 2.282 ( -8.358 -4.825 0.000) 9.651 2.316 ( 9.442 5.451 0.000) 10.902 3.497 ( -0.144 -0.083 0.000) 0.166 3.654 ( -0.937 -0.541 0.000) 1.082 3.687 ( 10.840 6.259 0.000) 12.517 3.904 ( 18.315 10.574 0.000) 21.149 4.499 ( 9.708 5.605 0.000) 11.210 4.796 ( 0.173 0.100 0.000) 0.200 4.947 ( 0.178 0.103 0.000) 0.206 5.159 ( -0.320 -0.185 0.000) 0.369 8.031 ( -1.023 -0.591 0.000) 1.181 8.107 ( -2.289 -1.322 0.000) 2.643 8.735 ( -2.304 -1.330 0.000) 2.660 8.743 ( -2.071 -1.196 0.000) 2.391 9.912 ( 0.058 0.033 0.000) 0.067 9.979 ( -7.401 -4.273 0.000) 8.546 17.780 ( 1.383 0.798 0.000) 1.597 17.788 ( 1.422 0.821 0.000) 1.642 19.221 ( 5.800 3.348 0.000) 6.697 19.455 ( 6.061 3.499 0.000) 6.998 109.080 ( -0.913 -0.527 0.000) 1.055 109.101 ( -1.299 -0.750 0.000) 1.500 ======================= Grid point 6 (7/72) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 2.937 1.696 0.000) 3.391 2.132 ( -4.400 -2.540 0.000) 5.081 2.297 ( 7.172 4.141 0.000) 8.282 2.491 ( 5.375 3.103 0.000) 6.206 3.494 ( -0.083 -0.048 0.000) 0.096 3.631 ( -0.914 -0.528 0.000) 1.055 3.856 ( 4.323 2.496 0.000) 4.992 4.219 ( 8.876 5.125 0.000) 10.250 4.653 ( 2.381 1.375 0.000) 2.749 4.806 ( 2.290 1.322 0.000) 2.645 5.010 ( 3.936 2.273 0.000) 4.545 5.145 ( -1.165 -0.672 0.000) 1.345 8.030 ( 0.608 0.351 0.000) 0.702 8.080 ( -0.392 -0.226 0.000) 0.453 8.693 ( -1.218 -0.703 0.000) 1.406 8.701 ( -1.423 -0.821 0.000) 1.643 9.829 ( -4.939 -2.852 0.000) 5.703 9.895 ( -1.200 -0.693 0.000) 1.386 17.802 ( 0.812 0.469 0.000) 0.937 17.817 ( 0.755 0.436 0.000) 0.872 19.304 ( 2.025 1.169 0.000) 2.338 19.579 ( 3.957 2.284 0.000) 4.569 109.064 ( -0.383 -0.221 0.000) 0.442 109.076 ( -0.790 -0.456 0.000) 0.912 ======================= Grid point 7 (8/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 5.086 ( -0.000 -0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 8.040 ( 0.000 0.000 0.000) 0.000 8.077 ( 0.000 0.000 0.000) 0.000 8.681 ( -0.000 -0.000 0.000) 0.000 8.682 ( 0.000 0.000 0.000) 0.000 9.769 ( 0.000 0.000 0.000) 0.000 9.878 ( 0.000 0.000 0.000) 0.000 17.814 ( 0.000 0.000 0.000) 0.000 17.824 ( 0.000 0.000 0.000) 0.000 19.327 ( 0.000 0.000 0.000) 0.000 19.626 ( 0.000 0.000 0.000) 0.000 109.061 ( 0.000 0.000 0.000) 0.000 109.066 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/72) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 9.237 15.998 0.000) 18.473 0.810 ( 12.343 21.378 0.000) 24.686 1.485 ( 8.125 14.073 0.000) 16.250 1.594 ( 19.361 33.534 0.000) 38.722 1.930 ( 13.959 24.177 0.000) 27.917 3.158 ( -4.801 -8.316 0.000) 9.603 3.516 ( -0.003 -0.005 0.000) 0.006 3.696 ( 0.709 1.227 0.000) 1.417 3.742 ( 4.220 7.310 0.000) 8.440 4.671 ( 0.438 0.758 0.000) 0.875 5.216 ( -0.977 -1.693 0.000) 1.954 5.574 ( -7.108 -12.312 0.000) 14.217 8.218 ( -1.246 -2.159 0.000) 2.492 8.803 ( -7.537 -13.055 0.000) 15.075 8.891 ( -0.628 -1.088 0.000) 1.256 8.902 ( -0.644 -1.116 0.000) 1.289 9.309 ( 8.507 14.735 0.000) 17.014 10.450 ( -2.121 -3.674 0.000) 4.242 17.658 ( 0.992 1.717 0.000) 1.983 17.664 ( 0.887 1.537 0.000) 1.775 18.059 ( 10.232 17.722 0.000) 20.464 19.232 ( 0.389 0.673 0.000) 0.777 109.152 ( -0.360 -0.624 0.000) 0.720 109.250 ( -1.136 -1.968 0.000) 2.272 ======================= Grid point 17 (10/72) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 10.927 12.215 0.000) 16.389 1.248 ( 12.393 22.095 0.000) 25.334 1.743 ( 8.106 13.643 0.000) 15.869 2.349 ( 26.982 28.830 0.000) 39.487 2.436 ( 17.109 16.686 0.000) 23.898 2.982 ( -4.051 -6.502 0.000) 7.661 3.518 ( -0.298 0.927 0.000) 0.974 3.696 ( -0.312 -0.001 0.000) 0.312 3.939 ( 7.325 9.051 0.000) 11.644 4.689 ( 1.195 -0.021 0.000) 1.195 5.176 ( -1.715 -1.621 0.000) 2.360 5.327 ( -7.748 -9.288 0.000) 12.096 8.165 ( -2.090 -2.531 0.000) 3.282 8.520 ( -9.673 -11.350 0.000) 14.913 8.861 ( -1.639 -0.631 0.000) 1.756 8.876 ( -1.354 -1.195 0.000) 1.806 9.600 ( 9.288 10.175 0.000) 13.777 10.353 ( -3.939 -5.180 0.000) 6.508 17.677 ( -0.284 4.246 0.000) 4.255 17.729 ( 2.783 0.917 0.000) 2.931 18.456 ( 14.588 16.242 0.000) 21.831 19.250 ( 1.328 0.064 0.000) 1.330 109.136 ( -0.674 -0.773 0.000) 1.025 109.204 ( -1.724 -1.997 0.000) 2.638 ======================= Grid point 18 (11/72) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 10.014 8.887 0.000) 13.388 1.670 ( 10.372 22.264 0.000) 24.561 2.032 ( 7.482 16.283 0.000) 17.919 2.566 ( -5.629 -7.423 0.000) 9.316 3.069 ( 25.671 20.455 0.000) 32.824 3.146 ( 17.882 12.193 0.000) 21.643 3.526 ( -0.680 2.433 0.000) 2.526 3.692 ( -0.559 0.997 0.000) 1.143 4.159 ( 8.249 7.417 0.000) 11.093 4.715 ( 2.497 -0.840 0.000) 2.635 5.091 ( -6.010 -3.711 0.000) 7.063 5.175 ( -1.281 -3.335 0.000) 3.573 8.100 ( -2.312 -2.479 0.000) 3.389 8.273 ( -7.252 -7.350 0.000) 10.325 8.823 ( -2.132 -0.417 0.000) 2.173 8.831 ( -2.525 -0.855 0.000) 2.665 9.807 ( 5.781 4.402 0.000) 7.266 10.212 ( -5.482 -6.438 0.000) 8.456 17.729 ( 0.912 4.782 0.000) 4.868 17.776 ( 0.776 2.601 0.000) 2.714 18.850 ( 13.786 11.657 0.000) 18.054 19.283 ( 3.055 -0.728 0.000) 3.141 109.114 ( -0.898 -0.844 0.000) 1.233 109.155 ( -1.711 -1.676 0.000) 2.395 ======================= Grid point 19 (12/72) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 7.586 5.692 0.000) 9.484 2.044 ( 7.245 21.092 0.000) 22.301 2.307 ( 3.313 12.698 0.000) 13.123 2.357 ( -5.587 -4.166 0.000) 6.969 3.510 ( 4.518 3.538 0.000) 5.738 3.531 ( 8.635 5.342 0.000) 10.154 3.670 ( 14.088 10.380 0.000) 17.500 3.722 ( 5.357 8.191 0.000) 9.787 4.376 ( 9.679 5.098 0.000) 10.940 4.759 ( 3.424 -1.171 0.000) 3.618 4.965 ( -3.781 -2.399 0.000) 4.478 5.149 ( 0.289 -1.698 0.000) 1.723 8.042 ( -1.557 -1.788 0.000) 2.371 8.130 ( -3.153 -3.539 0.000) 4.740 8.775 ( -2.957 -0.314 0.000) 2.974 8.780 ( -2.620 -0.051 0.000) 2.621 9.891 ( 1.875 -0.232 0.000) 1.889 10.041 ( -6.197 -6.909 0.000) 9.281 17.794 ( 0.553 4.978 0.000) 5.009 17.812 ( -0.495 4.204 0.000) 4.233 19.134 ( 8.302 5.106 0.000) 9.747 19.356 ( 6.582 -0.405 0.000) 6.595 109.089 ( -0.926 -0.782 0.000) 1.212 109.114 ( -1.315 -1.196 0.000) 1.777 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 4.386 2.825 0.000) 5.217 2.158 ( -4.276 -6.932 0.000) 8.145 2.336 ( 2.435 18.882 0.000) 19.038 2.546 ( 0.983 16.991 0.000) 17.019 3.530 ( -1.574 3.465 0.000) 3.806 3.624 ( 0.809 -1.248 0.000) 1.487 3.834 ( 3.532 7.154 0.000) 7.978 4.084 ( 13.347 7.034 0.000) 15.087 4.582 ( 8.246 2.582 0.000) 8.641 4.787 ( 0.787 -0.631 0.000) 1.009 4.943 ( 3.429 -1.138 0.000) 3.613 5.136 ( 0.180 -2.250 0.000) 2.257 8.021 ( 0.417 -0.494 0.000) 0.646 8.076 ( -0.566 -1.735 0.000) 1.825 8.727 ( -2.550 0.477 0.000) 2.594 8.736 ( -2.559 0.472 0.000) 2.602 9.872 ( -4.793 -5.687 0.000) 7.438 9.888 ( -0.398 -2.991 0.000) 3.018 17.836 ( -1.188 4.812 0.000) 4.957 17.850 ( -0.939 5.350 0.000) 5.431 19.251 ( 3.912 -0.583 0.000) 3.955 19.487 ( 7.423 -0.451 0.000) 7.436 109.069 ( -0.583 -0.533 0.000) 0.790 109.085 ( -0.882 -0.753 0.000) 1.160 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 1.372 0.705 0.000) 1.543 2.060 ( -0.315 -4.368 0.000) 4.380 2.499 ( -3.907 15.351 0.000) 15.840 2.677 ( -4.655 14.953 0.000) 15.660 3.536 ( -2.155 4.192 0.000) 4.714 3.613 ( -0.095 -1.052 0.000) 1.056 3.917 ( 0.301 3.281 0.000) 3.295 4.284 ( 4.933 1.309 0.000) 5.104 4.668 ( 0.518 0.771 0.000) 0.929 4.817 ( 2.906 -0.812 0.000) 3.017 5.022 ( 5.824 -1.120 0.000) 5.931 5.099 ( -1.014 -4.083 0.000) 4.207 8.036 ( 0.988 0.195 0.000) 1.007 8.060 ( 0.414 -1.770 0.000) 1.818 8.701 ( -1.436 1.380 0.000) 1.991 8.705 ( -1.780 1.178 0.000) 2.134 9.764 ( -1.457 -3.499 0.000) 3.790 9.858 ( 0.530 -2.910 0.000) 2.958 17.856 ( -2.027 4.737 0.000) 5.153 17.875 ( -2.448 5.343 0.000) 5.877 19.288 ( 2.598 -2.748 0.000) 3.782 19.574 ( 4.204 -2.834 0.000) 5.070 109.060 ( -0.037 -0.273 0.000) 0.275 109.068 ( -0.400 -0.292 0.000) 0.495 ======================= Grid point 31 (15/72) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 6.839 11.845 0.000) 13.678 1.716 ( 13.532 23.438 0.000) 27.064 2.064 ( 10.140 17.562 0.000) 20.279 2.569 ( -3.516 -6.089 0.000) 7.031 2.935 ( 16.450 28.493 0.000) 32.900 3.042 ( 8.772 15.193 0.000) 17.543 3.549 ( 1.272 2.203 0.000) 2.543 3.700 ( 0.299 0.518 0.000) 0.598 4.127 ( 5.334 9.238 0.000) 10.667 4.683 ( -0.203 -0.351 0.000) 0.406 5.145 ( -0.930 -1.611 0.000) 1.860 5.151 ( -4.505 -7.803 0.000) 9.010 8.108 ( -1.760 -3.049 0.000) 3.521 8.301 ( -5.663 -9.809 0.000) 11.326 8.843 ( -0.665 -1.151 0.000) 1.330 8.851 ( -0.797 -1.381 0.000) 1.595 9.775 ( 3.868 6.700 0.000) 7.737 10.225 ( -4.294 -7.437 0.000) 8.587 17.768 ( 2.200 3.810 0.000) 4.400 17.769 ( 2.224 3.851 0.000) 4.447 18.784 ( 9.140 15.830 0.000) 18.279 19.247 ( -0.137 -0.236 0.000) 0.273 109.118 ( -0.601 -1.040 0.000) 1.201 109.161 ( -1.240 -2.148 0.000) 2.480 ======================= Grid point 32 (16/72) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 6.384 7.995 0.000) 10.231 2.158 ( 8.767 24.343 0.000) 25.874 2.368 ( -5.880 -7.471 0.000) 9.507 2.422 ( 7.156 18.729 0.000) 20.049 3.395 ( 11.782 12.058 0.000) 16.859 3.439 ( 13.628 13.501 0.000) 19.183 3.624 ( 3.236 8.842 0.000) 9.415 3.731 ( 2.364 3.361 0.000) 4.109 4.298 ( 5.451 6.087 0.000) 8.171 4.685 ( 2.028 -1.950 0.000) 2.813 5.013 ( -4.431 -3.799 0.000) 5.837 5.122 ( 0.193 -2.206 0.000) 2.214 8.048 ( -1.653 -2.604 0.000) 3.084 8.144 ( -3.474 -5.205 0.000) 6.258 8.816 ( -1.638 -0.317 0.000) 1.668 8.819 ( -1.712 -0.495 0.000) 1.782 9.859 ( 1.599 0.646 0.000) 1.724 10.062 ( -5.224 -8.338 0.000) 9.839 17.842 ( 1.109 6.159 0.000) 6.258 17.856 ( 1.707 5.325 0.000) 5.592 19.063 ( 7.536 9.188 0.000) 11.883 19.251 ( 2.692 -2.405 0.000) 3.610 109.095 ( -0.757 -1.000 0.000) 1.254 109.121 ( -1.144 -1.584 0.000) 1.954 ======================= Grid point 33 (17/72) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 4.574 4.473 0.000) 6.397 2.153 ( -4.774 -9.265 0.000) 10.423 2.533 ( 2.981 25.739 0.000) 25.911 2.737 ( 2.627 23.524 0.000) 23.670 3.587 ( 3.144 2.027 0.000) 3.741 3.593 ( -0.011 4.332 0.000) 4.332 3.851 ( 5.552 9.204 0.000) 10.749 3.934 ( 11.592 9.539 0.000) 15.012 4.452 ( 7.937 2.450 0.000) 8.306 4.720 ( 4.507 -2.629 0.000) 5.218 4.920 ( -2.652 -2.323 0.000) 3.525 5.103 ( 0.385 -2.999 0.000) 3.023 8.006 ( -0.304 -1.888 0.000) 1.912 8.071 ( -1.117 -2.076 0.000) 2.358 8.779 ( -2.420 0.563 0.000) 2.484 8.787 ( -2.192 0.638 0.000) 2.283 9.854 ( -0.093 -3.359 0.000) 3.361 9.889 ( -4.854 -7.961 0.000) 9.324 17.917 ( -0.492 7.122 0.000) 7.139 17.936 ( -0.255 7.929 0.000) 7.934 19.184 ( 2.160 -0.328 0.000) 2.185 19.332 ( 8.238 -1.724 0.000) 8.416 109.073 ( -0.660 -0.821 0.000) 1.053 109.091 ( -0.829 -0.999 0.000) 1.299 ======================= Grid point 34 (18/72) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 2.227 1.837 0.000) 2.887 2.016 ( -1.424 -6.838 0.000) 6.985 2.779 ( -3.803 24.012 0.000) 24.311 2.966 ( -4.201 23.873 0.000) 24.240 3.600 ( -0.437 0.311 0.000) 0.536 3.638 ( -1.738 5.741 0.000) 5.998 3.963 ( -0.438 5.501 0.000) 5.518 4.182 ( 8.670 2.681 0.000) 9.075 4.611 ( 7.553 0.549 0.000) 7.573 4.768 ( 2.061 -1.617 0.000) 2.620 4.890 ( 4.042 -4.240 0.000) 5.858 5.065 ( -0.450 -4.858 0.000) 4.879 8.000 ( 1.475 -1.973 0.000) 2.463 8.050 ( -0.236 -0.500 0.000) 0.553 8.750 ( -2.103 1.649 0.000) 2.672 8.758 ( -2.293 1.528 0.000) 2.756 9.750 ( -2.537 -5.946 0.000) 6.465 9.809 ( 0.267 -4.779 0.000) 4.786 17.965 ( -2.593 7.867 0.000) 8.283 17.998 ( -2.666 9.150 0.000) 9.531 19.199 ( 2.834 -4.314 0.000) 5.161 19.436 ( 6.742 -4.646 0.000) 8.188 109.058 ( -0.255 -0.577 0.000) 0.631 109.072 ( -0.488 -0.469 0.000) 0.676 ======================= Grid point 35 (19/72) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -0.107 0.185 0.000) 0.214 1.969 ( 2.533 -4.388 0.000) 5.067 2.869 ( -11.631 20.146 0.000) 23.262 3.052 ( -12.209 21.147 0.000) 24.418 3.597 ( 0.122 -0.211 0.000) 0.244 3.651 ( -3.852 6.672 0.000) 7.704 3.981 ( -1.804 3.125 0.000) 3.608 4.271 ( 1.482 -2.567 0.000) 2.964 4.694 ( -0.857 1.485 0.000) 1.714 4.756 ( 3.059 -5.299 0.000) 6.119 4.947 ( 4.448 -7.705 0.000) 8.897 5.006 ( 1.905 -3.300 0.000) 3.811 8.005 ( 1.676 -2.903 0.000) 3.352 8.046 ( -0.142 0.246 0.000) 0.284 8.742 ( -1.360 2.356 0.000) 2.720 8.742 ( -1.384 2.397 0.000) 2.768 9.696 ( 1.763 -3.053 0.000) 3.525 9.785 ( 2.348 -4.067 0.000) 4.696 17.983 ( -4.361 7.554 0.000) 8.722 18.022 ( -5.090 8.816 0.000) 10.180 19.202 ( 3.144 -5.445 0.000) 6.287 19.470 ( 4.152 -7.192 0.000) 8.305 109.053 ( 0.208 -0.361 0.000) 0.416 109.066 ( 0.007 -0.013 0.000) 0.015 ======================= Grid point 47 (20/72) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 3.381 5.855 0.000) 6.761 2.147 ( -5.575 -9.656 0.000) 11.149 2.656 ( 12.838 22.236 0.000) 25.676 2.847 ( 11.985 20.759 0.000) 23.971 3.567 ( 2.696 4.670 0.000) 5.392 3.605 ( 3.285 5.689 0.000) 6.569 3.851 ( 5.249 9.091 0.000) 10.497 3.877 ( 7.287 12.622 0.000) 14.575 4.396 ( 2.235 3.872 0.000) 4.471 4.651 ( -0.616 -1.066 0.000) 1.231 4.941 ( -2.016 -3.491 0.000) 4.031 5.079 ( -1.266 -2.192 0.000) 2.531 7.999 ( -1.276 -2.210 0.000) 2.552 8.071 ( -1.230 -2.131 0.000) 2.461 8.806 ( -0.389 -0.674 0.000) 0.778 8.811 ( -0.209 -0.361 0.000) 0.417 9.836 ( -1.558 -2.699 0.000) 3.117 9.890 ( -4.891 -8.471 0.000) 9.782 17.964 ( 3.406 5.900 0.000) 6.813 17.983 ( 3.933 6.813 0.000) 7.867 19.192 ( -1.524 -2.640 0.000) 3.049 19.212 ( 2.876 4.982 0.000) 5.753 109.075 ( -0.576 -0.997 0.000) 1.151 109.093 ( -0.670 -1.161 0.000) 1.341 ======================= Grid point 48 (21/72) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 2.224 2.946 0.000) 3.691 1.983 ( -3.161 -7.313 0.000) 7.967 3.035 ( 4.003 22.821 0.000) 23.170 3.223 ( 4.670 24.019 0.000) 24.468 3.618 ( 0.045 2.416 0.000) 2.416 3.706 ( 1.637 6.042 0.000) 6.259 4.020 ( 2.437 7.178 0.000) 7.580 4.079 ( 5.847 4.947 0.000) 7.659 4.477 ( 5.613 0.130 0.000) 5.615 4.655 ( 4.163 -3.902 0.000) 5.706 4.866 ( -2.908 -3.105 0.000) 4.254 5.027 ( -1.041 -4.514 0.000) 4.632 7.964 ( -0.099 -2.178 0.000) 2.180 8.050 ( -0.170 -0.234 0.000) 0.289 8.793 ( -1.079 0.683 0.000) 1.277 8.801 ( -1.073 0.719 0.000) 1.292 9.737 ( -3.441 -6.754 0.000) 7.580 9.767 ( -1.379 -4.975 0.000) 5.162 18.072 ( 0.671 8.060 0.000) 8.088 18.112 ( 1.301 9.157 0.000) 9.249 19.134 ( -0.722 -3.930 0.000) 3.996 19.284 ( 4.344 -3.341 0.000) 5.480 109.057 ( -0.411 -0.756 0.000) 0.861 109.075 ( -0.433 -0.597 0.000) 0.737 ======================= Grid point 49 (22/72) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 0.640 1.266 0.000) 1.419 1.895 ( 0.278 -5.036 0.000) 5.043 3.235 ( -5.176 18.909 0.000) 19.605 3.462 ( -6.158 24.557 0.000) 25.317 3.630 ( -2.717 4.627 0.000) 5.365 3.778 ( -1.588 7.446 0.000) 7.614 4.052 ( -2.880 3.529 0.000) 4.555 4.193 ( 4.479 -1.383 0.000) 4.688 4.585 ( 8.119 -4.678 0.000) 9.370 4.703 ( 5.202 -6.074 0.000) 7.997 4.790 ( -0.451 -3.658 0.000) 3.686 4.956 ( -0.631 -5.247 0.000) 5.285 7.950 ( 1.111 -2.497 0.000) 2.733 8.050 ( -0.038 0.294 0.000) 0.297 8.785 ( -1.086 1.695 0.000) 2.013 8.790 ( -1.420 1.546 0.000) 2.099 9.648 ( -0.404 -3.976 0.000) 3.997 9.708 ( 0.875 -4.936 0.000) 5.013 18.138 ( -3.113 8.937 0.000) 9.464 18.196 ( -2.989 9.770 0.000) 10.217 19.096 ( 1.819 -5.182 0.000) 5.492 19.306 ( 5.020 -7.993 0.000) 9.439 109.047 ( -0.024 -0.487 0.000) 0.487 109.066 ( -0.155 -0.176 0.000) 0.234 ======================= Grid point 62 (23/72) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 1.060 1.836 0.000) 2.120 1.866 ( -2.472 -4.282 0.000) 4.944 3.366 ( 4.974 8.615 0.000) 9.948 3.662 ( 10.714 18.557 0.000) 21.428 3.729 ( 5.146 8.913 0.000) 10.291 3.823 ( 3.177 5.502 0.000) 6.353 4.124 ( 1.571 2.721 0.000) 3.142 4.135 ( 0.646 1.120 0.000) 1.293 4.457 ( -1.314 -2.275 0.000) 2.627 4.563 ( -2.928 -5.072 0.000) 5.857 4.807 ( -1.200 -2.079 0.000) 2.401 4.930 ( -2.709 -4.692 0.000) 5.417 7.927 ( -0.809 -1.401 0.000) 1.618 8.052 ( 0.154 0.267 0.000) 0.308 8.805 ( 0.284 0.491 0.000) 0.567 8.812 ( 0.163 0.281 0.000) 0.325 9.632 ( -1.999 -3.463 0.000) 3.998 9.672 ( -2.297 -3.978 0.000) 4.594 18.223 ( 3.726 6.453 0.000) 7.451 18.277 ( 3.693 6.396 0.000) 7.385 19.059 ( -1.651 -2.860 0.000) 3.302 19.200 ( -2.660 -4.607 0.000) 5.319 109.045 ( -0.261 -0.453 0.000) 0.523 109.067 ( -0.150 -0.259 0.000) 0.299 ======================= Grid point 63 (24/72) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( -0.756 1.309 0.000) 1.512 1.817 ( 1.548 -2.681 0.000) 3.095 3.434 ( -1.532 2.653 0.000) 3.064 3.832 ( -6.796 11.771 0.000) 13.592 3.885 ( -7.440 12.887 0.000) 14.881 3.912 ( -3.107 5.382 0.000) 6.215 4.123 ( -2.625 4.547 0.000) 5.250 4.156 ( 0.126 -0.218 0.000) 0.251 4.412 ( 5.855 -10.141 0.000) 11.709 4.496 ( 6.904 -11.957 0.000) 13.807 4.794 ( -1.323 2.291 0.000) 2.646 4.871 ( 1.917 -3.321 0.000) 3.835 7.912 ( 0.624 -1.080 0.000) 1.247 8.056 ( -0.091 0.157 0.000) 0.181 8.811 ( -0.418 0.724 0.000) 0.836 8.813 ( -0.367 0.636 0.000) 0.734 9.600 ( 0.423 -0.732 0.000) 0.846 9.627 ( 1.586 -2.747 0.000) 3.171 18.297 ( -3.425 5.932 0.000) 6.850 18.342 ( -1.973 3.418 0.000) 3.947 19.033 ( 0.018 -0.030 0.000) 0.035 19.140 ( 4.242 -7.348 0.000) 8.484 109.040 ( 0.106 -0.184 0.000) 0.213 109.064 ( 0.023 -0.040 0.000) 0.047 ======================= Grid point 211 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -0.000 0.000 18.520) 18.520 0.386 ( -0.000 0.000 18.520) 18.520 0.904 ( -0.000 0.000 43.872) 43.872 1.231 ( 0.000 -0.000 -6.751) 6.751 1.231 ( 0.000 -0.000 -6.751) 6.751 3.114 ( -0.000 -0.000 -21.680) 21.680 3.542 ( 0.000 -0.000 2.021) 2.021 3.542 ( 0.000 0.000 2.021) 2.021 3.702 ( 0.000 0.000 -1.611) 1.611 3.702 ( 0.000 0.000 -1.611) 1.611 6.037 ( -0.000 -0.000 12.101) 12.101 6.798 ( 0.000 0.000 -6.495) 6.495 8.916 ( 0.000 0.000 0.009) 0.009 8.916 ( -0.000 -0.000 0.009) 0.009 8.920 ( -0.000 0.000 -0.095) 0.095 8.920 ( 0.000 -0.000 -0.095) 0.095 9.125 ( -0.000 0.000 0.321) 0.321 9.131 ( -0.000 -0.000 0.202) 0.202 17.638 ( 0.000 0.000 0.420) 0.420 17.638 ( 0.000 0.000 0.420) 0.420 17.640 ( 0.000 0.000 0.386) 0.386 17.640 ( -0.000 0.000 0.386) 0.386 109.299 ( 0.000 0.000 0.620) 0.620 109.301 ( 0.000 0.000 0.575) 0.575 ======================= Grid point 212 (26/72) ======================= q-point: ( 0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 14.686 8.479 11.948) 20.745 0.761 ( 15.259 8.810 19.447) 26.242 1.163 ( 25.581 14.769 25.624) 39.103 1.303 ( 6.000 3.464 -6.250) 9.331 1.489 ( 19.907 11.493 -6.173) 23.801 3.067 ( -3.785 -2.185 -19.838) 20.314 3.539 ( -0.258 -0.149 1.992) 2.014 3.623 ( 6.612 3.817 2.466) 8.023 3.697 ( -0.427 -0.246 -1.591) 1.666 4.072 ( 19.061 11.005 -20.135) 29.830 5.885 ( -11.800 -6.813 10.027) 16.917 6.020 ( -33.768 -19.496 27.755) 47.862 8.378 ( -8.021 -4.631 10.582) 14.062 8.902 ( -0.939 -0.542 0.132) 1.092 8.902 ( -5.919 -3.417 -6.238) 9.254 8.917 ( -0.471 -0.272 -0.198) 0.578 9.187 ( 9.226 5.327 7.581) 13.075 10.077 ( 20.154 11.636 -27.600) 36.101 17.621 ( -0.180 -0.104 0.988) 1.010 17.675 ( 1.706 0.985 -0.231) 1.983 17.805 ( 13.462 7.772 1.542) 15.620 18.451 ( 35.335 20.401 -37.867) 55.666 109.230 ( -3.168 -1.829 3.666) 5.178 109.284 ( -1.400 -0.808 0.455) 1.679 ======================= Grid point 213 (27/72) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 17.407 10.050 7.024) 21.292 1.035 ( 10.804 6.238 21.086) 24.500 1.494 ( 10.162 5.867 -5.142) 12.811 1.909 ( 34.590 19.971 8.446) 40.825 2.026 ( 24.069 13.896 -7.013) 28.664 2.961 ( -4.445 -2.567 -14.190) 15.090 3.532 ( -0.344 -0.199 1.922) 1.963 3.685 ( -0.601 -0.347 -1.541) 1.690 3.823 ( 10.079 5.819 3.677) 12.205 4.402 ( 10.245 5.915 -16.828) 20.570 5.499 ( -14.524 -8.386 16.794) 23.734 5.572 ( -13.785 -7.959 6.444) 17.172 8.260 ( -3.961 -2.287 5.166) 6.900 8.670 ( -12.145 -7.012 -4.743) 14.804 8.875 ( -1.387 -0.801 0.205) 1.615 8.896 ( -1.417 -0.818 -0.232) 1.653 9.480 ( 13.451 7.766 7.271) 17.150 10.274 ( 1.582 0.913 -13.494) 13.617 17.633 ( 1.199 0.692 1.195) 1.829 17.713 ( 1.480 0.854 -0.606) 1.813 18.202 ( 19.501 11.259 3.226) 22.747 18.957 ( 12.639 7.297 -22.217) 26.582 109.178 ( -1.701 -0.982 2.357) 3.068 109.240 ( -2.214 -1.278 0.236) 2.567 ======================= Grid point 214 (28/72) ======================= q-point: ( 0.21 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 10.226 5.904 14.778) 18.916 1.378 ( 17.273 9.973 4.614) 20.472 1.756 ( 12.077 6.973 -4.002) 14.509 2.430 ( 6.163 3.558 -14.164) 15.852 2.695 ( 32.168 18.572 3.411) 37.300 2.983 ( 10.690 6.172 -1.604) 12.447 3.524 ( -0.280 -0.162 1.840) 1.868 3.671 ( -0.571 -0.330 -1.483) 1.623 4.068 ( 10.796 6.233 4.718) 13.329 4.586 ( 6.276 3.624 -9.839) 12.220 5.237 ( -9.749 -5.628 5.908) 12.713 5.303 ( -8.403 -4.852 3.925) 10.467 8.172 ( -3.680 -2.125 2.771) 5.073 8.396 ( -10.706 -6.181 -2.309) 12.576 8.838 ( -1.797 -1.038 0.149) 2.081 8.853 ( -2.260 -1.305 -0.148) 2.614 9.747 ( 9.043 5.221 4.820) 11.501 10.242 ( -3.648 -2.106 -6.570) 7.804 17.674 ( 2.221 1.282 0.893) 2.715 17.742 ( 1.028 0.593 -0.639) 1.348 18.652 ( 18.494 10.678 3.419) 21.627 19.164 ( 6.599 3.810 -9.963) 12.543 109.143 ( -1.428 -0.824 1.232) 2.058 109.187 ( -2.325 -1.342 0.075) 2.686 ======================= Grid point 215 (29/72) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 8.244 4.759 9.409) 13.384 1.762 ( 15.616 9.016 3.196) 18.313 2.037 ( 11.912 6.877 -3.063) 14.091 2.370 ( -6.874 -3.969 -11.725) 14.159 3.355 ( 20.891 12.062 1.665) 24.181 3.390 ( 23.040 13.302 0.264) 26.605 3.519 ( -0.228 -0.132 1.731) 1.751 3.657 ( -0.636 -0.367 -1.421) 1.600 4.315 ( 10.444 6.030 5.129) 13.105 4.715 ( 5.217 3.012 -4.287) 7.394 5.035 ( -7.278 -4.202 1.671) 8.568 5.177 ( -3.236 -1.868 -0.077) 3.737 8.093 ( -3.027 -1.747 1.496) 3.802 8.197 ( -6.267 -3.618 -0.859) 7.287 8.792 ( -2.160 -1.247 0.022) 2.494 8.795 ( -2.607 -1.505 -0.004) 3.011 9.890 ( 3.358 1.939 2.322) 4.519 10.125 ( -6.142 -3.546 -2.872) 7.652 17.729 ( 2.412 1.393 0.244) 2.796 17.762 ( 0.773 0.446 -0.495) 1.021 19.027 ( 13.312 7.685 2.707) 15.607 19.299 ( 5.626 3.248 -3.732) 7.492 109.110 ( -1.347 -0.777 0.575) 1.658 109.137 ( -1.932 -1.115 -0.050) 2.232 ======================= Grid point 216 (30/72) ======================= q-point: ( 0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 5.253 3.033 5.587) 8.247 2.088 ( 12.286 7.093 2.286) 14.370 2.205 ( -6.594 -3.807 -7.152) 10.446 2.292 ( 9.724 5.614 -2.338) 11.469 3.513 ( -0.254 -0.147 1.546) 1.574 3.640 ( -0.894 -0.516 -1.338) 1.690 3.707 ( 11.133 6.428 1.917) 12.998 3.885 ( 17.384 10.037 -1.903) 20.163 4.544 ( 8.854 5.112 4.250) 11.072 4.818 ( 1.942 1.121 1.280) 2.582 4.925 ( -0.419 -0.242 -1.315) 1.401 5.133 ( -0.906 -0.523 -2.582) 2.786 8.041 ( -1.214 -0.701 0.945) 1.690 8.103 ( -2.221 -1.282 -0.441) 2.602 8.736 ( -2.283 -1.318 0.081) 2.637 8.742 ( -2.096 -1.210 -0.060) 2.421 9.916 ( -0.634 -0.366 0.449) 0.859 9.972 ( -6.604 -3.813 -0.657) 7.654 17.776 ( 1.249 0.721 -0.345) 1.483 17.782 ( 1.281 0.740 -0.474) 1.554 19.251 ( 6.161 3.557 2.767) 7.633 19.440 ( 6.418 3.705 -1.487) 7.558 109.082 ( -1.055 -0.609 0.199) 1.235 109.099 ( -1.363 -0.787 -0.182) 1.584 ======================= Grid point 217 (31/72) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 2.270 1.311 3.333) 4.240 2.084 ( -3.611 -2.085 -4.472) 6.114 2.315 ( 7.001 4.042 1.740) 8.270 2.472 ( 5.556 3.207 -1.819) 6.668 3.508 ( -0.198 -0.115 1.290) 1.310 3.618 ( -0.869 -0.502 -1.227) 1.585 3.886 ( 4.785 2.763 2.947) 6.262 4.181 ( 8.249 4.763 -3.627) 10.192 4.682 ( 2.145 1.239 2.769) 3.715 4.815 ( 0.891 0.514 0.605) 1.194 5.011 ( 4.735 2.734 0.120) 5.469 5.121 ( -0.413 -0.238 -2.178) 2.230 8.036 ( 0.449 0.259 0.569) 0.770 8.077 ( -0.349 -0.201 -0.324) 0.517 8.694 ( -1.243 -0.718 0.072) 1.437 8.700 ( -1.409 -0.813 -0.069) 1.628 9.835 ( -4.533 -2.617 0.585) 5.266 9.888 ( -1.549 -0.894 -0.636) 1.898 17.796 ( 0.722 0.417 -0.496) 0.971 17.808 ( 0.677 0.391 -0.772) 1.099 19.343 ( 2.332 1.346 3.574) 4.475 19.566 ( 3.894 2.248 -1.410) 4.712 109.064 ( -0.475 -0.274 -0.036) 0.549 109.074 ( -0.804 -0.464 -0.255) 0.962 ======================= Grid point 218 (32/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.000 0.000 2.612) 2.612 2.042 ( 0.000 0.000 -3.648) 3.648 2.398 ( 0.000 0.000 1.548) 1.548 2.538 ( 0.000 0.000 -1.608) 1.608 3.505 ( 0.000 0.000 1.146) 1.146 3.607 ( 0.000 0.000 -1.164) 1.164 3.941 ( 0.000 0.000 3.491) 3.491 4.275 ( 0.000 0.000 -4.221) 4.221 4.690 ( 0.000 0.000 2.432) 2.432 4.841 ( 0.000 0.000 -1.030) 1.030 5.086 ( -0.000 -0.000 0.042) 0.042 5.103 ( 0.000 0.000 -0.284) 0.284 8.044 ( 0.000 0.000 0.380) 0.380 8.075 ( 0.000 0.000 -0.261) 0.261 8.681 ( -0.000 -0.000 0.010) 0.010 8.682 ( 0.000 0.000 -0.020) 0.020 9.779 ( 0.000 0.000 1.023) 1.023 9.867 ( 0.000 0.000 -1.014) 1.014 17.806 ( 0.000 0.000 -0.632) 0.632 17.814 ( 0.000 0.000 -0.806) 0.806 19.369 ( 0.000 0.000 3.902) 3.902 19.611 ( 0.000 0.000 -1.514) 1.514 109.059 ( 0.000 0.000 -0.159) 0.159 109.063 ( 0.000 0.000 -0.237) 0.237 ======================= Grid point 227 (33/72) ======================= q-point: ( 0.07 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 11.079 19.189 7.728) 23.467 0.962 ( 6.167 10.681 21.956) 25.183 1.448 ( 6.223 10.779 -4.614) 13.274 1.688 ( 19.263 33.365 10.646) 39.970 1.862 ( 13.527 23.429 -6.488) 27.820 2.988 ( -3.000 -5.195 -16.084) 17.166 3.537 ( -0.040 -0.069 1.912) 1.914 3.688 ( -0.124 -0.215 -1.257) 1.281 3.765 ( 5.382 9.322 2.928) 11.155 4.330 ( 6.830 11.830 -18.671) 23.134 5.599 ( -10.265 -17.780 20.477) 28.996 5.658 ( -8.173 -14.156 7.253) 17.882 8.285 ( -2.457 -4.255 6.121) 7.849 8.742 ( -6.680 -11.571 -5.385) 14.405 8.892 ( -0.615 -1.065 0.062) 1.231 8.900 ( -0.561 -0.971 -0.147) 1.131 9.394 ( 7.820 13.544 7.752) 17.456 10.255 ( 2.326 4.029 -16.410) 17.056 17.664 ( 0.940 1.629 0.532) 1.955 17.668 ( 0.871 1.508 0.310) 1.769 18.085 ( 10.611 18.378 2.712) 21.394 18.864 ( 9.210 15.952 -26.924) 32.622 109.189 ( -1.105 -1.914 2.761) 3.536 109.254 ( -1.195 -2.069 0.292) 2.407 ======================= Grid point 228 (34/72) ======================= q-point: ( 0.14 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 8.156 8.760 16.382) 20.288 1.302 ( 11.840 20.787 5.132) 24.467 1.703 ( 8.099 14.426 -3.790) 16.972 2.316 ( 13.147 12.630 -10.937) 21.260 2.400 ( 25.892 27.020 4.629) 37.709 2.916 ( 1.535 0.150 -6.421) 6.604 3.537 ( -0.313 0.805 1.785) 1.983 3.682 ( -0.407 0.133 -1.403) 1.467 3.980 ( 7.942 9.250 4.104) 12.864 4.520 ( 5.559 5.214 -12.078) 14.281 5.324 ( -7.610 -8.157 9.502) 14.653 5.377 ( -8.508 -10.616 4.347) 14.282 8.201 ( -2.833 -3.413 3.443) 5.615 8.487 ( -8.813 -10.369 -3.104) 13.958 8.862 ( -1.608 -0.665 0.131) 1.745 8.875 ( -1.369 -1.124 -0.124) 1.775 9.660 ( 8.363 9.121 5.762) 13.650 10.261 ( -1.633 -2.489 -8.470) 8.978 17.684 ( -0.104 3.886 0.730) 3.955 17.727 ( 2.384 1.192 -0.211) 2.674 18.489 ( 14.661 16.156 3.391) 22.079 19.092 ( 6.045 5.480 -13.446) 15.728 109.154 ( -1.112 -1.280 1.563) 2.306 109.206 ( -1.783 -2.066 0.124) 2.731 ======================= Grid point 229 (35/72) ======================= q-point: ( 0.21 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 8.050 6.626 10.937) 15.110 1.706 ( 10.048 21.390 3.405) 23.877 1.999 ( 7.504 16.751 -3.128) 18.620 2.411 ( -3.165 -4.876 -13.467) 14.668 3.089 ( 25.158 19.742 1.714) 32.025 3.171 ( 16.881 11.813 1.327) 20.647 3.543 ( -0.704 2.188 1.617) 2.811 3.678 ( -0.659 1.150 -1.366) 1.904 4.210 ( 8.710 7.414 4.855) 12.426 4.645 ( 5.128 1.937 -6.149) 8.238 5.119 ( -7.766 -5.726 2.507) 9.969 5.200 ( -3.228 -5.059 1.706) 6.239 8.120 ( -2.740 -2.929 1.861) 4.421 8.260 ( -6.741 -6.867 -1.289) 9.708 8.824 ( -2.176 -0.440 0.083) 2.222 8.831 ( -2.490 -0.799 -0.043) 2.616 9.841 ( 4.852 3.524 3.262) 6.826 10.169 ( -4.158 -5.155 -4.091) 7.784 17.734 ( 0.759 4.509 0.450) 4.594 17.772 ( 0.646 2.749 -0.396) 2.851 18.879 ( 13.590 11.196 2.802) 17.829 19.221 ( 5.459 1.649 -5.597) 7.991 109.123 ( -1.156 -1.100 0.787) 1.779 109.155 ( -1.768 -1.731 0.001) 2.475 ======================= Grid point 230 (36/72) ======================= q-point: ( 0.29 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 6.236 4.197 6.713) 10.078 2.066 ( 6.988 19.625 1.911) 20.919 2.240 ( -2.226 -0.442 -7.161) 7.512 2.308 ( 1.984 12.224 -3.375) 12.836 3.526 ( 4.427 3.376 1.499) 5.766 3.547 ( 8.378 5.056 1.466) 9.895 3.662 ( 13.192 9.990 -0.750) 16.565 3.707 ( 5.656 8.090 -1.404) 9.970 4.429 ( 9.332 4.861 4.879) 11.598 4.750 ( 5.758 0.241 -1.488) 5.952 4.962 ( -4.982 -2.868 0.336) 5.758 5.131 ( -0.762 -2.604 -1.819) 3.266 8.054 ( -1.737 -2.000 1.082) 2.862 8.125 ( -3.026 -3.415 -0.520) 4.592 8.776 ( -2.928 -0.277 0.060) 2.942 8.780 ( -2.667 -0.074 -0.019) 2.668 9.903 ( 1.156 -0.808 1.170) 1.833 10.026 ( -5.354 -6.215 -1.475) 8.335 17.793 ( 0.300 4.832 -0.098) 4.842 17.807 ( -0.552 4.212 -0.411) 4.268 19.158 ( 8.570 4.845 2.252) 10.099 19.337 ( 7.324 0.487 -1.838) 7.567 109.093 ( -1.075 -0.926 0.322) 1.455 109.112 ( -1.380 -1.254 -0.129) 1.869 ======================= Grid point 231 (37/72) ======================= q-point: ( 0.36 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 3.630 1.897 3.866) 5.632 2.100 ( -3.119 -5.901 -5.326) 8.539 2.358 ( 2.176 18.748 1.984) 18.978 2.527 ( 1.043 17.258 -1.829) 17.386 3.543 ( -1.658 3.197 1.235) 3.807 3.624 ( -0.024 -0.468 -0.207) 0.512 3.846 ( 5.005 6.676 1.301) 8.444 4.055 ( 12.548 6.610 -2.816) 14.459 4.617 ( 7.359 2.141 3.420) 8.392 4.808 ( 0.347 -1.225 1.521) 1.984 4.932 ( 4.375 -0.250 -0.704) 4.438 5.107 ( 0.345 -2.159 -2.750) 3.513 8.028 ( 0.261 -0.664 0.670) 0.979 8.073 ( -0.516 -1.673 -0.330) 1.781 8.728 ( -2.560 0.471 0.090) 2.605 8.735 ( -2.567 0.467 -0.076) 2.610 9.872 ( -4.035 -5.180 0.048) 6.566 9.886 ( -1.091 -3.443 -0.153) 3.615 17.831 ( -1.288 4.811 -0.389) 4.995 17.843 ( -1.089 5.252 -0.652) 5.403 19.283 ( 4.480 -0.526 2.996) 5.415 19.475 ( 7.320 -0.416 -1.275) 7.441 109.069 ( -0.676 -0.621 0.046) 0.919 109.082 ( -0.916 -0.799 -0.246) 1.240 ======================= Grid point 232 (38/72) ======================= q-point: ( 0.43 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 1.236 0.230 2.472) 2.773 2.021 ( -0.085 -3.878 -3.606) 5.296 2.517 ( -4.025 15.390 1.684) 15.996 2.662 ( -4.641 15.122 -1.525) 15.892 3.546 ( -2.104 3.839 0.884) 4.467 3.610 ( -0.595 -0.212 -0.361) 0.728 3.944 ( 1.091 2.758 2.645) 3.974 4.241 ( 4.554 1.220 -3.974) 6.166 4.693 ( 0.489 0.496 2.335) 2.436 4.815 ( 2.034 -0.976 -0.305) 2.276 5.026 ( 5.627 -1.240 0.382) 5.774 5.085 ( 0.042 -3.584 -1.221) 3.787 8.039 ( 0.894 -0.006 0.278) 0.937 8.058 ( 0.455 -1.614 -0.136) 1.683 8.701 ( -1.471 1.351 0.031) 1.997 8.705 ( -1.748 1.187 -0.051) 2.114 9.773 ( -1.248 -3.435 0.875) 3.758 9.849 ( 0.348 -2.955 -0.876) 3.101 17.850 ( -2.120 4.786 -0.519) 5.260 17.865 ( -2.463 5.280 -0.845) 5.887 19.328 ( 2.857 -2.826 3.667) 5.440 19.559 ( 4.155 -2.897 -1.504) 5.284 109.058 ( -0.087 -0.310 -0.125) 0.345 109.065 ( -0.380 -0.326 -0.280) 0.574 ======================= Grid point 242 (39/72) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 5.248 9.090 11.440) 15.526 1.747 ( 12.985 22.491 2.978) 26.140 2.037 ( 10.367 17.957 -2.624) 20.900 2.405 ( -2.002 -3.467 -13.965) 14.528 2.956 ( 15.759 27.296 1.957) 31.580 3.074 ( 8.820 15.276 1.448) 17.699 3.565 ( 1.142 1.978 1.493) 2.729 3.690 ( 0.405 0.702 -1.115) 1.378 4.172 ( 5.473 9.480 4.373) 11.788 4.604 ( 1.870 3.240 -6.700) 7.674 5.173 ( -5.131 -8.888 2.017) 10.459 5.189 ( -3.197 -5.537 3.190) 7.145 8.129 ( -2.111 -3.656 2.011) 4.676 8.285 ( -5.261 -9.113 -1.500) 10.629 8.844 ( -0.669 -1.160 0.105) 1.343 8.851 ( -0.779 -1.349 -0.037) 1.558 9.813 ( 3.213 5.565 3.626) 7.379 10.177 ( -3.297 -5.710 -4.581) 8.029 17.770 ( 2.131 3.692 0.153) 4.265 17.770 ( 2.167 3.753 0.102) 4.335 18.812 ( 8.854 15.335 2.713) 17.914 19.175 ( 1.785 3.091 -6.410) 7.336 109.128 ( -0.800 -1.386 0.873) 1.823 109.162 ( -1.279 -2.216 0.019) 2.559 ======================= Grid point 243 (40/72) ======================= q-point: ( 0.21 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 5.144 6.133 7.227) 10.784 2.154 ( 5.989 16.002 -1.997) 17.203 2.289 ( -2.075 1.571 -5.305) 5.909 2.401 ( 7.810 20.352 -2.133) 21.903 3.413 ( 11.454 11.594 1.460) 16.363 3.446 ( 14.039 13.988 0.589) 19.827 3.627 ( 2.383 7.368 0.477) 7.758 3.721 ( 1.864 3.459 -1.074) 4.074 4.348 ( 5.737 5.999 4.693) 9.536 4.661 ( 3.356 -0.144 -2.397) 4.127 5.018 ( -4.914 -4.316 0.620) 6.569 5.111 ( -0.879 -3.694 -1.074) 3.946 8.060 ( -1.834 -2.881 1.148) 3.603 8.138 ( -3.317 -4.996 -0.608) 6.027 8.817 ( -1.647 -0.323 0.060) 1.679 8.819 ( -1.718 -0.480 0.022) 1.784 9.876 ( 1.003 -0.125 1.630) 1.918 10.041 ( -4.509 -7.399 -1.996) 8.891 17.843 ( 1.037 5.994 0.026) 6.083 17.854 ( 1.532 5.322 -0.221) 5.542 19.080 ( 7.434 8.502 1.598) 11.407 19.229 ( 3.715 -0.724 -1.986) 4.274 109.100 ( -0.896 -1.198 0.390) 1.546 109.120 ( -1.197 -1.657 -0.097) 2.047 ======================= Grid point 244 (41/72) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 3.761 3.227 4.113) 6.440 2.088 ( -3.520 -7.530 -5.919) 10.204 2.556 ( 2.807 25.413 2.067) 25.651 2.720 ( 2.680 23.702 -1.711) 23.915 3.600 ( 1.785 3.032 1.247) 3.733 3.611 ( 0.877 3.570 1.505) 3.973 3.839 ( 5.779 8.839 -1.017) 10.609 3.909 ( 11.476 8.980 -2.260) 14.747 4.499 ( 7.287 2.053 4.304) 8.709 4.727 ( 5.503 -2.336 0.233) 5.983 4.917 ( -2.997 -2.010 -0.040) 3.609 5.074 ( 0.199 -3.164 -2.684) 4.153 8.015 ( -0.422 -1.961 0.782) 2.153 8.067 ( -1.074 -2.121 -0.411) 2.413 8.780 ( -2.414 0.566 0.093) 2.482 8.786 ( -2.229 0.624 -0.047) 2.315 9.856 ( -0.551 -3.766 0.206) 3.812 9.885 ( -4.333 -7.487 -0.355) 8.658 17.914 ( -0.608 7.143 -0.190) 7.171 17.930 ( -0.422 7.809 -0.526) 7.838 19.205 ( 2.986 -0.401 1.864) 3.543 19.325 ( 7.920 -1.498 -0.798) 8.099 109.074 ( -0.745 -0.934 0.092) 1.198 109.089 ( -0.879 -1.077 -0.238) 1.410 ======================= Grid point 245 (42/72) ======================= q-point: ( 0.36 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 1.917 1.067 2.227) 3.126 1.979 ( -0.970 -5.885 -3.446) 6.888 2.799 ( -3.866 24.080 1.881) 24.461 2.951 ( -4.138 24.005 -1.472) 24.404 3.615 ( -0.919 1.348 1.311) 2.094 3.645 ( -2.010 5.155 0.659) 5.572 3.965 ( 0.915 5.055 0.387) 5.152 4.146 ( 8.127 2.502 -3.280) 9.114 4.637 ( 6.835 0.032 2.528) 7.288 4.776 ( 1.568 -2.245 0.411) 2.769 4.894 ( 4.442 -3.619 0.603) 5.761 5.041 ( 0.094 -4.476 -2.223) 4.999 8.006 ( 1.280 -1.858 0.553) 2.323 8.046 ( -0.104 -0.678 -0.371) 0.780 8.751 ( -2.135 1.627 0.063) 2.685 8.757 ( -2.287 1.528 -0.080) 2.752 9.756 ( -2.244 -5.828 0.531) 6.267 9.803 ( 0.014 -4.882 -0.567) 4.915 17.962 ( -2.699 7.981 -0.278) 8.429 17.989 ( -2.768 9.027 -0.862) 9.481 19.231 ( 3.368 -4.453 2.940) 6.310 19.423 ( 6.520 -4.722 -1.338) 8.161 109.057 ( -0.307 -0.630 -0.082) 0.705 109.068 ( -0.494 -0.542 -0.344) 0.810 ======================= Grid point 246 (43/72) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 0.131 -0.226 1.605) 1.626 1.941 ( 2.261 -3.917 -2.663) 5.248 2.889 ( -11.755 20.360 1.901) 23.586 3.038 ( -12.239 21.199 -1.351) 24.516 3.613 ( -0.403 0.698 1.379) 1.597 3.652 ( -3.640 6.305 0.106) 7.281 3.994 ( -1.345 2.329 1.393) 3.028 4.230 ( 1.353 -2.343 -3.781) 4.649 4.711 ( -0.504 0.872 1.464) 1.777 4.759 ( 2.775 -4.807 0.236) 5.556 4.949 ( 4.272 -7.399 0.175) 8.545 4.997 ( 2.100 -3.637 -0.881) 4.292 8.010 ( 1.503 -2.604 0.432) 3.037 8.042 ( 0.028 -0.049 -0.326) 0.330 8.742 ( -1.361 2.357 -0.020) 2.722 8.742 ( -1.379 2.389 -0.028) 2.759 9.705 ( 1.829 -3.167 0.822) 3.749 9.777 ( 2.295 -3.975 -0.822) 4.663 17.979 ( -4.455 7.717 -0.301) 8.916 18.010 ( -5.049 8.745 -1.001) 10.147 19.237 ( 3.341 -5.786 3.297) 7.451 19.455 ( 4.157 -7.200 -1.570) 8.461 109.051 ( 0.208 -0.360 -0.147) 0.441 109.061 ( 0.045 -0.078 -0.377) 0.387 ======================= Grid point 258 (44/72) ======================= q-point: ( 0.21 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 2.586 4.478 4.187) 6.654 2.079 ( -4.414 -7.646 -6.105) 10.734 2.678 ( 12.650 21.910 1.996) 25.378 2.830 ( 12.074 20.913 -1.629) 24.203 3.585 ( 2.885 4.997 1.690) 6.013 3.622 ( 3.309 5.731 1.500) 6.785 3.838 ( 4.956 8.585 -1.251) 9.991 3.850 ( 6.774 11.734 -2.375) 13.755 4.444 ( 2.121 3.674 4.408) 6.118 4.652 ( -0.186 -0.322 -0.102) 0.386 4.941 ( -2.033 -3.522 0.120) 4.069 5.051 ( -1.425 -2.468 -2.563) 3.833 8.008 ( -1.303 -2.256 0.852) 2.741 8.066 ( -1.268 -2.196 -0.480) 2.581 8.807 ( -0.379 -0.657 0.080) 0.763 8.811 ( -0.233 -0.404 -0.012) 0.466 9.840 ( -1.849 -3.202 0.387) 3.718 9.884 ( -4.556 -7.891 -0.555) 9.129 17.962 ( 3.396 5.883 -0.092) 6.793 17.978 ( 3.831 6.636 -0.418) 7.674 19.198 ( -0.988 -1.711 0.488) 2.035 19.215 ( 2.547 4.411 0.216) 5.098 109.076 ( -0.649 -1.124 0.107) 1.302 109.091 ( -0.723 -1.253 -0.234) 1.465 ======================= Grid point 259 (45/72) ======================= q-point: ( 0.29 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 1.759 2.045 2.059) 3.394 1.947 ( -2.528 -6.154 -3.322) 7.436 3.056 ( 4.089 23.101 1.997) 23.545 3.208 ( 4.724 24.110 -1.446) 24.611 3.642 ( 0.128 2.751 2.298) 3.586 3.718 ( 1.163 5.965 1.098) 6.176 3.999 ( 2.743 6.809 -1.782) 7.554 4.045 ( 6.099 4.564 -3.035) 8.200 4.514 ( 4.745 -0.469 3.363) 5.835 4.662 ( 4.075 -4.068 0.408) 5.772 4.870 ( -2.653 -2.788 0.453) 3.875 5.001 ( -0.809 -4.125 -2.392) 4.837 7.974 ( -0.129 -2.024 0.892) 2.215 8.043 ( -0.185 -0.447 -0.682) 0.836 8.794 ( -1.094 0.674 0.087) 1.288 8.801 ( -1.087 0.702 -0.078) 1.296 9.740 ( -3.235 -6.582 0.238) 7.338 9.763 ( -1.560 -5.138 -0.317) 5.379 18.071 ( 0.646 8.150 -0.063) 8.176 18.104 ( 1.147 9.048 -0.765) 9.153 19.154 ( -0.143 -3.960 1.856) 4.376 19.276 ( 3.937 -3.483 -0.835) 5.322 109.056 ( -0.454 -0.818 -0.057) 0.937 109.071 ( -0.471 -0.688 -0.386) 0.919 ======================= Grid point 260 (46/72) ======================= q-point: ( 0.36 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 0.616 0.690 0.939) 1.318 1.874 ( 0.337 -4.378 -1.937) 4.799 3.263 ( -5.376 19.845 2.620) 20.727 3.449 ( -6.159 24.584 -1.389) 25.382 3.657 ( -2.634 4.648 2.507) 5.901 3.778 ( -2.190 7.185 -0.087) 7.512 4.046 ( -1.755 3.155 -0.477) 3.641 4.157 ( 4.293 -1.286 -3.210) 5.512 4.599 ( 7.448 -5.213 1.370) 9.193 4.697 ( 4.689 -6.713 -0.672) 8.217 4.807 ( 0.106 -3.288 1.619) 3.666 4.941 ( -0.287 -4.814 -1.470) 5.042 7.961 ( 0.990 -2.226 0.986) 2.628 8.042 ( 0.058 0.037 -0.845) 0.847 8.786 ( -1.127 1.679 0.026) 2.023 8.789 ( -1.395 1.559 -0.066) 2.093 9.653 ( -0.268 -4.097 0.523) 4.139 9.702 ( 0.764 -4.863 -0.588) 4.957 18.137 ( -3.177 9.088 -0.002) 9.627 18.185 ( -3.091 9.774 -1.031) 10.303 19.122 ( 2.249 -5.661 2.416) 6.553 19.292 ( 4.826 -7.929 -1.365) 9.382 109.045 ( -0.040 -0.503 -0.132) 0.521 109.061 ( -0.146 -0.251 -0.483) 0.564 ======================= Grid point 273 (47/72) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 0.736 1.275 0.668) 1.617 1.848 ( -2.099 -3.635 -1.662) 4.515 3.404 ( 5.610 9.716 3.545) 11.766 3.647 ( 10.624 18.401 -1.662) 21.312 3.752 ( 4.949 8.572 2.105) 10.120 3.834 ( 3.084 5.341 1.079) 6.261 4.098 ( 0.757 1.311 -3.283) 3.615 4.101 ( 1.623 2.811 -2.107) 3.870 4.477 ( -1.899 -3.289 1.817) 4.210 4.564 ( -3.166 -5.483 -0.017) 6.332 4.816 ( -1.129 -1.956 0.837) 2.409 4.915 ( -2.353 -4.075 -1.413) 4.913 7.940 ( -0.716 -1.240 1.231) 1.889 8.041 ( 0.064 0.111 -1.060) 1.068 8.805 ( 0.268 0.464 0.057) 0.539 8.811 ( 0.172 0.298 -0.082) 0.353 9.635 ( -2.041 -3.534 0.311) 4.093 9.668 ( -2.277 -3.944 -0.422) 4.574 18.223 ( 3.755 6.504 0.090) 7.510 18.267 ( 3.729 6.459 -0.839) 7.506 19.075 ( -1.831 -3.172 1.561) 3.981 19.190 ( -2.648 -4.587 -0.967) 5.384 109.043 ( -0.276 -0.477 -0.123) 0.565 109.061 ( -0.185 -0.320 -0.526) 0.643 ======================= Grid point 274 (48/72) ======================= q-point: ( 0.36 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( -0.533 0.924 0.017) 1.067 1.807 ( 1.320 -2.286 -0.949) 2.805 3.483 ( -1.835 3.178 4.634) 5.911 3.858 ( -6.879 11.915 2.366) 13.960 3.860 ( -6.763 11.714 -3.428) 13.954 3.919 ( -3.634 6.294 1.486) 7.418 4.108 ( -2.261 3.916 -1.449) 4.748 4.124 ( -0.163 0.282 -2.878) 2.896 4.420 ( 5.966 -10.333 0.759) 11.955 4.489 ( 6.812 -11.799 -0.680) 13.641 4.803 ( -0.952 1.649 0.769) 2.054 4.864 ( 1.653 -2.862 -0.622) 3.363 7.927 ( 0.549 -0.951 1.400) 1.780 8.043 ( -0.029 0.051 -1.216) 1.217 8.811 ( -0.415 0.718 0.006) 0.830 8.813 ( -0.375 0.649 -0.038) 0.751 9.601 ( 0.546 -0.946 0.174) 1.106 9.624 ( 1.485 -2.573 -0.329) 2.989 18.298 ( -3.377 5.848 0.094) 6.754 18.335 ( -2.195 3.802 -0.679) 4.442 19.045 ( 0.536 -0.928 1.086) 1.526 19.132 ( 3.961 -6.862 -0.822) 7.965 109.038 ( 0.108 -0.187 -0.141) 0.258 109.058 ( 0.041 -0.071 -0.583) 0.589 ======================= Grid point 422 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 0.000 16.262) 16.262 0.742 ( 0.000 0.000 16.262) 16.262 1.035 ( -0.000 -0.000 -12.339) 12.339 1.035 ( 0.000 0.000 -12.339) 12.339 1.766 ( -0.000 0.000 40.629) 40.629 2.533 ( 0.000 0.000 -34.196) 34.196 3.596 ( 0.000 -0.000 3.028) 3.028 3.596 ( 0.000 -0.000 3.028) 3.028 3.657 ( 0.000 0.000 -2.779) 2.779 3.657 ( 0.000 0.000 -2.779) 2.779 6.327 ( 0.000 -0.000 15.019) 15.019 6.608 ( 0.000 0.000 -12.033) 12.033 8.916 ( 0.000 -0.000 0.056) 0.056 8.916 ( 0.000 0.000 0.056) 0.056 8.918 ( 0.000 0.000 -0.110) 0.110 8.918 ( 0.000 0.000 -0.110) 0.110 9.132 ( 0.000 -0.000 0.261) 0.261 9.134 ( 0.000 0.000 0.063) 0.063 17.646 ( 0.000 0.000 0.276) 0.276 17.646 ( 0.000 0.000 0.276) 0.276 17.647 ( 0.000 0.000 0.222) 0.222 17.647 ( -0.000 -0.000 0.222) 0.222 109.311 ( -0.000 0.000 0.406) 0.406 109.311 ( 0.000 -0.000 0.333) 0.333 ======================= Grid point 423 (50/72) ======================= q-point: ( 0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 9.833 5.677 13.770) 17.848 1.069 ( 21.573 12.455 13.135) 28.161 1.123 ( 7.275 4.200 -11.180) 13.984 1.314 ( 20.673 11.936 -10.720) 26.168 1.835 ( 7.011 4.048 35.868) 36.770 2.531 ( 0.220 0.127 -31.548) 31.549 3.592 ( -0.318 -0.183 2.989) 3.011 3.652 ( -0.380 -0.220 -2.745) 2.780 3.698 ( 8.227 4.750 4.804) 10.645 3.821 ( 12.086 6.978 -7.753) 15.965 6.110 ( -16.236 -9.374 10.510) 21.493 6.245 ( -24.325 -14.044 -0.886) 28.102 8.594 ( -11.228 -6.483 9.739) 16.216 8.766 ( -8.870 -5.121 -7.370) 12.618 8.906 ( -0.782 -0.451 0.265) 0.941 8.912 ( -0.598 -0.345 -0.305) 0.755 9.366 ( 14.363 8.293 10.334) 19.541 9.630 ( 20.984 12.115 -16.525) 29.329 17.645 ( 0.362 0.209 1.219) 1.289 17.665 ( 1.082 0.624 -0.752) 1.458 17.858 ( 16.585 9.575 4.014) 19.567 17.999 ( 24.558 14.179 -11.420) 30.570 109.279 ( -2.325 -1.342 1.309) 2.986 109.290 ( -1.691 -0.976 0.024) 1.952 ======================= Grid point 424 (51/72) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 14.302 8.257 9.904) 19.257 1.349 ( 11.729 6.772 -8.846) 16.177 1.478 ( 11.465 6.620 20.182) 24.137 1.817 ( 19.178 11.072 -13.324) 25.844 2.177 ( 22.989 13.273 17.626) 31.865 2.587 ( 6.493 3.749 -21.096) 22.389 3.583 ( -0.432 -0.250 2.891) 2.934 3.641 ( -0.530 -0.306 -2.659) 2.728 3.935 ( 11.403 6.583 7.276) 15.043 4.120 ( 12.517 7.227 -11.137) 18.247 5.698 ( -17.614 -10.170 5.102) 20.969 5.720 ( -19.253 -11.116 4.067) 22.601 8.395 ( -7.102 -4.100 7.526) 11.131 8.546 ( -9.782 -5.648 -7.079) 13.330 8.881 ( -1.383 -0.799 0.378) 1.641 8.889 ( -1.392 -0.804 -0.395) 1.655 9.681 ( 11.697 6.753 12.193) 18.196 9.965 ( 8.646 4.992 -15.441) 18.388 17.663 ( 1.185 0.684 1.639) 2.135 17.694 ( 1.293 0.746 -1.275) 1.963 18.311 ( 20.669 11.934 7.916) 25.145 18.548 ( 20.702 11.952 -16.039) 28.787 109.221 ( -2.427 -1.401 1.645) 3.250 109.241 ( -2.407 -1.390 -0.345) 2.801 ======================= Grid point 425 (52/72) ======================= q-point: ( 0.21 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 15.357 8.866 7.032) 19.076 1.644 ( 13.412 7.744 -6.664) 16.860 1.654 ( 5.299 3.059 20.608) 21.497 2.074 ( 3.507 2.025 -19.938) 20.345 2.791 ( 27.597 15.933 5.745) 32.380 2.909 ( 20.058 11.580 -5.315) 23.762 3.573 ( -0.382 -0.220 2.768) 2.803 3.629 ( -0.494 -0.285 -2.551) 2.614 4.200 ( 11.179 6.454 7.942) 15.156 4.381 ( 10.115 5.840 -9.753) 15.216 5.337 ( -13.134 -7.583 3.540) 15.573 5.365 ( -11.967 -6.909 1.071) 13.859 8.246 ( -5.772 -3.332 4.223) 7.890 8.331 ( -8.409 -4.855 -3.922) 10.472 8.842 ( -1.931 -1.115 0.273) 2.246 8.848 ( -2.109 -1.218 -0.273) 2.450 9.885 ( 5.845 3.374 8.404) 10.778 10.071 ( 1.268 0.732 -9.452) 9.564 17.697 ( 1.676 0.968 1.320) 2.343 17.723 ( 1.221 0.705 -1.163) 1.828 18.759 ( 17.392 10.041 7.107) 21.303 18.941 ( 13.708 7.915 -10.665) 19.087 109.169 ( -2.114 -1.221 1.152) 2.699 109.185 ( -2.384 -1.377 -0.385) 2.780 ======================= Grid point 426 (53/72) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 3.369 1.945 15.020) 15.516 1.848 ( 14.348 8.284 5.048) 17.320 1.953 ( 12.940 7.471 -4.963) 15.745 2.076 ( -1.904 -1.099 -16.079) 16.228 3.382 ( 21.391 12.350 0.927) 24.717 3.393 ( 21.031 12.142 -0.122) 24.285 3.565 ( -0.382 -0.221 2.610) 2.647 3.617 ( -0.539 -0.311 -2.422) 2.501 4.447 ( 10.109 5.837 7.374) 13.807 4.597 ( 8.710 5.029 -6.988) 12.247 5.091 ( -8.234 -4.754 3.410) 10.101 5.153 ( -6.501 -3.753 -2.344) 7.864 8.131 ( -4.019 -2.321 2.094) 5.092 8.171 ( -5.263 -3.039 -1.697) 6.310 8.793 ( -2.298 -1.327 0.064) 2.654 8.794 ( -2.460 -1.420 -0.052) 2.841 9.957 ( 0.639 0.369 4.125) 4.191 10.047 ( -2.960 -1.709 -4.472) 5.628 17.737 ( 1.675 0.967 0.523) 2.003 17.749 ( 1.049 0.605 -0.678) 1.388 19.103 ( 12.219 7.055 4.595) 14.839 19.205 ( 9.493 5.481 -5.169) 12.119 109.124 ( -1.787 -1.032 0.635) 2.159 109.133 ( -1.994 -1.151 -0.315) 2.324 ======================= Grid point 427 (54/72) ======================= q-point: ( 0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 1.731 0.999 9.491) 9.700 2.019 ( -2.630 -1.518 -10.379) 10.814 2.151 ( 11.456 6.614 3.682) 13.731 2.228 ( 10.480 6.051 -3.710) 12.658 3.554 ( -0.507 -0.293 2.358) 2.430 3.602 ( -0.751 -0.433 -2.234) 2.396 3.761 ( 12.517 7.226 3.240) 14.812 3.830 ( 14.992 8.655 -3.344) 17.631 4.656 ( 7.342 4.239 6.308) 10.568 4.778 ( 5.805 3.352 -5.044) 8.389 4.960 ( -2.207 -1.274 4.398) 5.082 5.058 ( -1.766 -1.020 -4.621) 5.051 8.065 ( -1.629 -0.940 1.279) 2.274 8.089 ( -2.003 -1.156 -0.962) 2.505 8.738 ( -2.229 -1.287 0.119) 2.576 8.741 ( -2.158 -1.246 -0.106) 2.494 9.931 ( -2.410 -1.391 0.985) 2.951 9.954 ( -4.656 -2.688 -1.121) 5.492 17.770 ( 1.037 0.599 -0.147) 1.207 17.772 ( 1.050 0.606 -0.360) 1.264 19.321 ( 6.799 3.926 3.859) 8.748 19.394 ( 6.924 3.998 -3.060) 8.561 109.087 ( -1.317 -0.760 0.309) 1.552 109.094 ( -1.432 -0.827 -0.299) 1.680 ======================= Grid point 428 (55/72) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 0.525 0.303 5.899) 5.930 1.967 ( -1.689 -0.975 -6.579) 6.862 2.363 ( 6.560 3.787 2.828) 8.085 2.423 ( 6.013 3.472 -2.871) 7.513 3.542 ( -0.463 -0.267 2.021) 2.091 3.584 ( -0.718 -0.414 -1.987) 2.153 3.970 ( 5.858 3.382 5.140) 8.496 4.083 ( 7.077 4.086 -5.611) 9.913 4.753 ( 0.858 0.496 3.729) 3.859 4.810 ( -0.520 -0.300 -1.503) 1.618 5.023 ( 4.802 2.773 1.374) 5.713 5.068 ( 1.932 1.115 -2.759) 3.548 8.051 ( 0.104 0.060 0.834) 0.843 8.067 ( -0.193 -0.112 -0.677) 0.712 8.696 ( -1.303 -0.753 0.114) 1.509 8.699 ( -1.367 -0.789 -0.112) 1.582 9.851 ( -3.550 -2.050 0.933) 4.204 9.871 ( -2.437 -1.407 -0.971) 2.977 17.788 ( 0.573 0.331 -0.166) 0.682 17.793 ( 0.556 0.321 -0.618) 0.892 19.432 ( 3.011 1.739 4.739) 5.878 19.518 ( 3.607 2.083 -3.401) 5.377 109.064 ( -0.662 -0.382 0.087) 0.770 109.068 ( -0.788 -0.455 -0.266) 0.948 ======================= Grid point 429 (56/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 0.000 0.000 4.715) 4.715 1.947 ( 0.000 0.000 -5.338) 5.338 2.441 ( 0.000 0.000 2.519) 2.519 2.494 ( 0.000 0.000 -2.550) 2.550 3.536 ( 0.000 0.000 1.831) 1.831 3.575 ( 0.000 0.000 -1.846) 1.846 4.038 ( 0.000 0.000 5.841) 5.841 4.164 ( 0.000 0.000 -6.245) 6.245 4.749 ( 0.000 0.000 3.122) 3.122 4.807 ( 0.000 0.000 -2.327) 2.327 5.089 ( 0.000 0.000 0.238) 0.238 5.095 ( 0.000 0.000 -0.382) 0.382 8.055 ( 0.000 0.000 0.601) 0.601 8.067 ( 0.000 0.000 -0.521) 0.521 8.681 ( -0.000 -0.000 0.018) 0.018 8.682 ( 0.000 0.000 -0.025) 0.025 9.807 ( 0.000 0.000 1.587) 1.587 9.840 ( 0.000 0.000 -1.586) 1.586 17.795 ( 0.000 0.000 -0.299) 0.299 17.798 ( 0.000 0.000 -0.590) 0.590 19.466 ( 0.000 0.000 5.156) 5.156 19.559 ( 0.000 0.000 -3.681) 3.681 109.057 ( 0.000 0.000 -0.059) 0.059 109.058 ( 0.000 0.000 -0.185) 0.185 ======================= Grid point 438 (57/72) ======================= q-point: ( 0.07 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 8.839 15.309 10.551) 20.587 1.287 ( 6.811 11.797 -6.480) 15.085 1.397 ( 8.816 15.270 14.706) 22.960 1.677 ( 12.119 20.990 -11.535) 26.842 2.041 ( 10.460 18.117 23.325) 31.332 2.554 ( 1.897 3.286 -25.066) 25.352 3.588 ( -0.117 -0.202 2.897) 2.907 3.646 ( -0.185 -0.320 -2.656) 2.681 3.864 ( 6.295 10.902 6.671) 14.247 4.038 ( 7.380 12.783 -10.793) 18.286 5.809 ( -10.456 -18.111 6.116) 21.788 5.846 ( -12.449 -21.563 4.003) 25.218 8.439 ( -4.445 -7.699 8.414) 12.240 8.606 ( -5.657 -9.798 -7.689) 13.679 8.894 ( -0.583 -1.010 0.130) 1.173 8.897 ( -0.553 -0.959 -0.166) 1.119 9.603 ( 7.425 12.861 12.564) 19.452 9.901 ( 6.541 11.329 -16.733) 21.240 17.674 ( 0.857 1.485 0.293) 1.740 17.674 ( 0.841 1.457 0.237) 1.699 18.181 ( 11.740 20.334 7.190) 24.556 18.409 ( 12.947 22.425 -16.334) 30.616 109.237 ( -1.439 -2.493 1.681) 3.334 109.256 ( -1.333 -2.309 -0.278) 2.681 ======================= Grid point 439 (58/72) ======================= q-point: ( 0.14 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 10.083 18.024 7.433) 21.949 1.543 ( 8.306 9.249 5.352) 13.535 1.640 ( 6.214 11.904 8.902) 16.111 2.012 ( 7.329 6.626 -18.186) 20.697 2.541 ( 21.188 21.921 8.879) 31.754 2.741 ( 12.343 12.349 -10.057) 20.149 3.585 ( -0.362 0.552 2.738) 2.817 3.640 ( -0.420 0.331 -2.546) 2.602 4.102 ( 8.647 9.444 7.715) 14.949 4.287 ( 8.326 8.681 -10.411) 15.908 5.455 ( -11.462 -12.798 3.490) 17.531 5.467 ( -10.614 -12.949 2.702) 16.960 8.293 ( -4.683 -5.594 5.293) 9.013 8.402 ( -6.878 -8.147 -5.040) 11.793 8.866 ( -1.522 -0.777 0.230) 1.724 8.871 ( -1.425 -0.954 -0.229) 1.730 9.823 ( 6.069 6.484 9.971) 13.353 10.048 ( 2.646 2.506 -11.543) 12.105 17.702 ( 0.482 2.988 0.932) 3.166 17.719 ( 1.434 1.959 -0.606) 2.502 18.599 ( 14.391 15.460 7.632) 22.458 18.807 ( 12.130 12.553 -12.836) 21.668 109.187 ( -1.682 -1.942 1.354) 2.904 109.204 ( -1.851 -2.143 -0.397) 2.860 ======================= Grid point 440 (59/72) ======================= q-point: ( 0.21 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 4.911 3.110 15.141) 16.219 1.798 ( 9.108 17.618 5.044) 20.465 1.917 ( 7.064 17.538 -4.008) 19.327 2.088 ( 0.281 0.355 -16.910) 16.916 3.132 ( 22.514 17.251 2.346) 28.461 3.172 ( 18.822 13.907 -1.240) 23.435 3.587 ( -0.741 1.722 2.541) 3.158 3.639 ( -0.742 1.390 -2.416) 2.885 4.340 ( 9.030 7.035 7.452) 13.659 4.498 ( 8.032 5.379 -7.825) 12.437 5.177 ( -8.567 -7.766 2.776) 11.891 5.215 ( -6.769 -7.523 -0.604) 10.139 8.169 ( -3.909 -4.124 2.729) 6.303 8.222 ( -5.439 -5.626 -2.373) 8.177 8.826 ( -2.280 -0.523 0.140) 2.344 8.829 ( -2.399 -0.662 -0.116) 2.492 9.934 ( 2.345 1.133 5.719) 6.284 10.059 ( -1.032 -2.126 -6.231) 6.664 17.746 ( 0.494 3.864 0.712) 3.960 17.761 ( 0.448 3.195 -0.677) 3.296 18.962 ( 12.572 9.531 5.257) 16.630 19.087 ( 9.787 6.155 -6.850) 13.439 109.140 ( -1.603 -1.547 0.810) 2.370 109.152 ( -1.810 -1.765 -0.335) 2.550 ======================= Grid point 441 (60/72) ======================= q-point: ( 0.29 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 3.065 0.605 11.076) 11.508 2.008 ( 0.452 -2.035 -10.817) 11.016 2.154 ( 4.857 18.817 2.788) 19.632 2.232 ( 5.013 18.432 -4.077) 19.532 3.562 ( 5.872 3.625 1.720) 7.112 3.576 ( 7.305 4.148 0.782) 8.437 3.647 ( 10.380 9.271 -0.182) 13.918 3.670 ( 6.832 8.191 -1.963) 10.846 4.553 ( 8.746 4.273 6.752) 11.847 4.680 ( 8.154 2.912 -5.285) 10.144 5.000 ( -5.012 -3.971 3.270) 7.182 5.075 ( -2.923 -3.846 -3.574) 6.009 8.081 ( -2.177 -2.510 1.460) 3.629 8.108 ( -2.668 -3.049 -1.109) 4.201 8.778 ( -2.858 -0.200 0.078) 2.866 8.779 ( -2.765 -0.128 -0.053) 2.769 9.938 ( -0.762 -2.383 2.158) 3.304 9.985 ( -3.236 -4.451 -2.353) 5.985 17.792 ( -0.214 4.526 0.104) 4.533 17.798 ( -0.542 4.294 -0.419) 4.348 19.218 ( 8.941 3.964 3.379) 10.348 19.286 ( 8.552 2.360 -3.105) 9.399 109.101 ( -1.344 -1.192 0.412) 1.843 109.108 ( -1.454 -1.312 -0.295) 1.981 ======================= Grid point 442 (61/72) ======================= q-point: ( 0.36 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 1.686 -0.511 6.757) 6.983 1.964 ( -0.783 -3.470 -7.568) 8.362 2.411 ( 1.780 18.438 3.100) 18.781 2.476 ( 1.345 17.870 -3.065) 18.181 3.576 ( -1.768 2.475 1.807) 3.538 3.609 ( -1.364 1.214 -1.287) 2.234 3.894 ( 8.006 5.865 3.486) 10.519 3.978 ( 10.610 5.913 -4.384) 12.913 4.709 ( 5.339 0.986 5.100) 7.449 4.799 ( 2.282 -0.844 -3.065) 3.913 4.952 ( 3.321 -0.164 3.162) 4.589 5.033 ( 1.159 -1.590 -4.229) 4.664 8.045 ( -0.070 -1.063 0.926) 1.411 8.062 ( -0.355 -1.450 -0.711) 1.654 8.730 ( -2.578 0.462 0.136) 2.623 8.733 ( -2.580 0.460 -0.128) 2.624 9.875 ( -2.929 -4.492 0.245) 5.368 9.881 ( -2.090 -4.038 -0.315) 4.558 17.825 ( -1.428 4.865 -0.102) 5.072 17.829 ( -1.354 5.038 -0.542) 5.245 19.358 ( 5.731 -0.421 4.029) 7.018 19.432 ( 6.815 -0.376 -2.963) 7.441 109.071 ( -0.852 -0.784 0.173) 1.171 109.076 ( -0.943 -0.852 -0.297) 1.305 ======================= Grid point 443 (62/72) ======================= q-point: ( 0.43 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 0.882 -1.036 4.493) 4.694 1.928 ( 0.402 -2.608 -5.170) 5.804 2.563 ( -4.281 15.456 2.681) 16.261 2.619 ( -4.524 15.386 -2.594) 16.245 3.569 ( -1.929 2.903 1.352) 3.738 3.595 ( -1.450 1.477 -1.090) 2.339 4.024 ( 2.613 1.830 5.063) 5.984 4.138 ( 3.783 1.298 -5.803) 7.048 4.750 ( 0.158 -0.348 2.901) 2.926 4.798 ( 0.495 -1.037 -1.604) 1.973 5.037 ( 4.753 -1.615 0.725) 5.073 5.057 ( 2.574 -2.482 -1.321) 3.812 8.046 ( 0.709 -0.535 0.410) 0.978 8.054 ( 0.556 -1.160 -0.317) 1.325 8.702 ( -1.561 1.284 0.059) 2.022 8.704 ( -1.666 1.222 -0.071) 2.067 9.796 ( -0.730 -3.270 1.364) 3.618 9.825 ( -0.127 -3.085 -1.369) 3.377 17.842 ( -2.313 4.926 -0.151) 5.444 17.847 ( -2.445 5.117 -0.693) 5.714 19.420 ( 3.427 -2.961 4.887) 6.663 19.508 ( 3.922 -2.990 -3.551) 6.077 109.056 ( -0.201 -0.373 0.000) 0.423 109.059 ( -0.313 -0.378 -0.250) 0.551 ======================= Grid point 453 (63/72) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 2.597 4.499 16.019) 16.840 1.819 ( 10.763 18.642 2.802) 21.708 1.969 ( 10.707 18.545 -3.287) 21.665 2.081 ( 1.081 1.873 -16.057) 16.202 3.010 ( 13.732 23.784 3.124) 27.640 3.067 ( 10.912 18.900 -2.017) 21.917 3.606 ( 0.867 1.501 2.382) 2.946 3.654 ( 0.619 1.072 -2.248) 2.566 4.294 ( 5.385 9.327 7.201) 12.956 4.450 ( 4.306 7.459 -7.935) 11.710 5.218 ( -6.078 -10.528 1.913) 12.306 5.233 ( -5.677 -9.833 0.690) 11.375 8.182 ( -3.049 -5.281 3.005) 6.799 8.242 ( -4.248 -7.357 -2.687) 8.910 8.847 ( -0.690 -1.195 0.156) 1.389 8.849 ( -0.733 -1.269 -0.116) 1.470 9.916 ( 1.439 2.493 6.326) 6.950 10.055 ( -0.990 -1.715 -6.913) 7.192 17.772 ( 2.059 3.567 0.085) 4.119 17.773 ( 2.035 3.525 0.079) 4.071 18.894 ( 7.743 13.412 5.336) 16.380 19.026 ( 5.290 9.163 -7.443) 12.936 109.147 ( -1.142 -1.977 0.877) 2.446 109.159 ( -1.303 -2.257 -0.341) 2.628 ======================= Grid point 454 (64/72) ======================= q-point: ( 0.21 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 2.275 1.841 11.791) 12.149 1.988 ( -0.352 -1.650 -12.144) 12.261 2.276 ( 7.258 22.107 2.609) 23.414 2.342 ( 7.976 22.009 -3.382) 23.652 3.441 ( 12.205 12.315 1.097) 17.373 3.453 ( 13.862 13.980 -0.080) 19.688 3.648 ( 1.101 4.761 1.623) 5.149 3.688 ( 1.146 3.721 -2.046) 4.398 4.467 ( 5.953 5.416 6.418) 10.294 4.586 ( 5.295 3.323 -4.942) 7.969 5.041 ( -4.867 -5.625 1.636) 7.616 5.079 ( -3.140 -5.719 -1.923) 6.802 8.090 ( -2.307 -3.587 1.581) 4.549 8.119 ( -2.880 -4.401 -1.247) 5.405 8.818 ( -1.677 -0.359 0.069) 1.717 8.819 ( -1.711 -0.426 -0.018) 1.764 9.923 ( -0.606 -2.234 2.903) 3.714 9.986 ( -2.706 -5.016 -3.135) 6.505 17.844 ( 0.984 5.649 0.153) 5.736 17.849 ( 1.180 5.394 -0.270) 5.528 19.123 ( 6.950 6.380 2.551) 9.773 19.179 ( 5.652 2.947 -2.766) 6.948 109.109 ( -1.146 -1.562 0.465) 1.992 109.117 ( -1.254 -1.729 -0.286) 2.155 ======================= Grid point 455 (65/72) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 1.671 0.021 7.153) 7.346 1.939 ( -0.985 -3.954 -8.120) 9.085 2.609 ( 2.736 24.939 3.017) 25.269 2.671 ( 2.744 24.280 -2.909) 24.607 3.631 ( 0.593 3.638 1.418) 3.949 3.639 ( 0.498 3.530 0.800) 3.654 3.824 ( 7.808 8.197 0.079) 11.321 3.854 ( 10.444 8.073 -2.651) 13.464 4.607 ( 6.346 0.993 5.673) 8.570 4.702 ( 6.273 -0.805 -3.131) 7.057 4.937 ( -2.285 -2.410 2.368) 4.079 5.004 ( -0.573 -3.196 -3.792) 4.992 8.035 ( -0.683 -2.105 1.065) 2.456 8.055 ( -0.929 -2.171 -0.833) 2.504 8.783 ( -2.383 0.576 0.123) 2.455 8.785 ( -2.312 0.596 -0.095) 2.389 9.863 ( -1.687 -4.859 0.503) 5.168 9.875 ( -3.095 -6.283 -0.599) 7.029 17.912 ( -0.778 7.263 0.076) 7.305 17.919 ( -0.711 7.525 -0.519) 7.576 19.252 ( 4.914 -0.629 2.530) 5.563 19.298 ( 6.807 -1.029 -1.867) 7.133 109.077 ( -0.896 -1.133 0.218) 1.461 109.083 ( -0.946 -1.186 -0.308) 1.548 ======================= Grid point 456 (66/72) ======================= q-point: ( 0.36 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 1.104 -0.980 4.086) 4.344 1.891 ( 0.040 -3.600 -4.812) 6.010 2.849 ( -3.949 24.226 2.879) 24.713 2.908 ( -4.024 24.218 -2.654) 24.693 3.644 ( -2.059 3.305 1.204) 4.075 3.656 ( -2.480 4.223 0.085) 4.898 3.991 ( 4.085 3.733 2.475) 6.062 4.064 ( 6.717 2.625 -4.337) 8.416 4.703 ( 4.829 -1.406 3.561) 6.162 4.763 ( 2.429 -2.689 -1.959) 4.120 4.924 ( 3.597 -2.942 2.396) 5.228 4.983 ( 1.587 -3.586 -3.179) 5.048 8.020 ( 0.803 -1.542 0.787) 1.909 8.035 ( 0.274 -1.099 -0.672) 1.317 8.752 ( -2.204 1.580 0.106) 2.713 8.755 ( -2.260 1.541 -0.116) 2.738 9.770 ( -1.510 -5.521 0.847) 5.786 9.788 ( -0.654 -5.160 -0.873) 5.274 17.959 ( -2.884 8.294 0.142) 8.782 17.970 ( -2.916 8.698 -0.847) 9.213 19.305 ( 4.596 -4.710 3.997) 7.700 19.379 ( 5.794 -4.814 -3.006) 8.111 109.056 ( -0.411 -0.704 0.079) 0.820 109.061 ( -0.483 -0.671 -0.343) 0.895 ======================= Grid point 457 (67/72) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 0.767 -1.328 3.056) 3.419 1.873 ( 1.577 -2.732 -3.703) 4.864 2.940 ( -12.022 20.824 2.908) 24.220 2.998 ( -12.218 21.162 -2.581) 24.572 3.640 ( -1.731 2.999 1.093) 3.631 3.652 ( -2.968 5.140 -0.156) 5.938 4.044 ( -0.172 0.297 3.603) 3.619 4.135 ( 0.871 -1.509 -5.046) 5.338 4.742 ( 0.510 -0.883 1.374) 1.711 4.760 ( 1.852 -3.208 -0.305) 3.717 4.956 ( 3.663 -6.344 0.625) 7.352 4.975 ( 2.743 -4.752 -1.129) 5.602 8.021 ( 1.047 -1.814 0.619) 2.184 8.033 ( 0.481 -0.834 -0.551) 1.109 8.741 ( -1.428 2.332 -0.015) 2.734 8.741 ( -1.306 2.402 -0.015) 2.734 9.727 ( 1.985 -3.438 1.296) 4.176 9.754 ( 2.158 -3.738 -1.299) 4.508 17.976 ( -4.680 8.107 0.181) 9.363 17.988 ( -4.909 8.503 -0.985) 9.868 19.321 ( 3.756 -6.506 4.502) 8.758 19.404 ( 4.068 -7.046 -3.436) 8.832 109.049 ( 0.188 -0.325 0.024) 0.376 109.053 ( 0.126 -0.218 -0.347) 0.429 ======================= Grid point 469 (68/72) ======================= q-point: ( 0.21 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 0.540 0.936 7.278) 7.358 1.926 ( -2.028 -3.512 -8.307) 9.244 2.729 ( 12.465 21.591 2.773) 25.084 2.785 ( 12.277 21.264 -2.649) 24.696 3.629 ( 3.371 5.839 2.260) 7.111 3.650 ( 3.433 5.946 0.628) 6.895 3.801 ( 5.587 9.678 -1.625) 11.292 3.805 ( 4.735 8.201 -1.580) 9.600 4.550 ( 1.674 2.899 5.302) 6.270 4.632 ( 0.803 1.391 -2.348) 2.845 4.951 ( -2.048 -3.547 1.039) 4.225 4.991 ( -1.819 -3.150 -2.841) 4.615 8.030 ( -1.344 -2.327 1.169) 2.931 8.052 ( -1.332 -2.307 -0.940) 2.824 8.809 ( -0.346 -0.600 0.084) 0.698 8.810 ( -0.290 -0.503 -0.042) 0.582 9.851 ( -2.645 -4.581 0.764) 5.345 9.869 ( -3.686 -6.384 -0.872) 7.423 17.962 ( 3.436 5.952 0.141) 6.874 17.969 ( 3.607 6.248 -0.456) 7.229 19.209 ( 0.278 0.481 0.555) 0.786 19.216 ( 1.612 2.792 -0.116) 3.226 109.079 ( -0.775 -1.342 0.231) 1.566 109.085 ( -0.802 -1.388 -0.310) 1.633 ======================= Grid point 470 (69/72) ======================= q-point: ( 0.29 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 0.531 -0.341 3.806) 3.858 1.863 ( -1.068 -3.416 -4.557) 5.794 3.108 ( 4.375 23.719 2.906) 24.294 3.166 ( 4.670 24.122 -2.596) 24.706 3.700 ( 0.029 3.874 2.924) 4.854 3.735 ( 0.113 5.441 -0.092) 5.443 3.964 ( 4.217 5.628 -1.049) 7.110 3.980 ( 5.932 4.494 -2.592) 7.881 4.594 ( 3.446 -2.138 3.996) 5.693 4.654 ( 3.461 -3.780 -1.597) 5.368 4.890 ( -1.556 -2.536 1.750) 3.452 4.941 ( -0.612 -3.211 -3.083) 4.493 7.997 ( -0.183 -1.586 1.319) 2.071 8.024 ( -0.203 -0.981 -1.189) 1.555 8.796 ( -1.116 0.662 0.127) 1.303 8.798 ( -1.112 0.672 -0.121) 1.304 9.746 ( -2.699 -6.128 0.401) 6.708 9.755 ( -2.055 -5.574 -0.451) 5.958 18.073 ( 0.659 8.407 0.359) 8.441 18.086 ( 0.845 8.757 -0.872) 8.841 19.201 ( 1.262 -3.950 2.557) 4.872 19.248 ( 2.810 -3.769 -1.924) 5.079 109.057 ( -0.525 -0.901 0.128) 1.051 109.062 ( -0.531 -0.851 -0.402) 1.081 ======================= Grid point 471 (70/72) ======================= q-point: ( 0.36 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 0.549 -0.823 1.957) 2.193 1.826 ( 0.451 -2.741 -2.569) 3.784 3.331 ( -5.759 21.989 3.767) 23.041 3.403 ( -6.037 23.884 -3.044) 24.823 3.719 ( -2.899 5.264 3.167) 6.793 3.767 ( -3.157 6.497 -1.308) 7.341 4.044 ( 1.008 1.663 0.670) 2.056 4.084 ( 3.403 -0.417 -3.254) 4.726 4.635 ( 5.863 -6.408 2.011) 8.915 4.674 ( 4.643 -7.132 -1.595) 8.658 4.850 ( 0.607 -3.219 2.454) 4.093 4.901 ( 0.367 -3.885 -2.373) 4.567 7.987 ( 0.682 -1.519 1.509) 2.247 8.018 ( 0.324 -0.652 -1.421) 1.596 8.786 ( -1.224 1.639 0.056) 2.047 8.788 ( -1.325 1.593 -0.081) 2.074 9.668 ( 0.072 -4.374 0.865) 4.459 9.686 ( 0.464 -4.660 -0.906) 4.770 18.142 ( -3.279 9.420 0.550) 9.989 18.160 ( -3.254 9.689 -1.190) 10.290 19.185 ( 3.238 -6.698 3.426) 8.191 19.250 ( 4.215 -7.561 -2.776) 9.091 109.044 ( -0.079 -0.499 0.094) 0.514 109.050 ( -0.119 -0.403 -0.474) 0.633 ======================= Grid point 484 (71/72) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -0.109 -0.190 1.518) 1.534 1.807 ( -1.179 -2.042 -2.126) 3.175 3.495 ( 7.375 12.773 5.035) 15.585 3.590 ( 9.471 16.405 -3.931) 19.346 3.808 ( 4.340 7.517 3.120) 9.224 3.851 ( 3.586 6.212 -0.322) 7.180 4.036 ( 1.007 1.744 -1.648) 2.602 4.050 ( 1.487 2.576 -2.385) 3.812 4.520 ( -2.969 -5.142 2.133) 6.309 4.554 ( -3.433 -5.946 -1.075) 6.949 4.841 ( -1.128 -1.953 1.617) 2.775 4.879 ( -1.597 -2.765 -1.995) 3.765 7.973 ( -0.473 -0.819 1.894) 2.117 8.012 ( -0.174 -0.301 -1.788) 1.822 8.807 ( 0.233 0.403 0.096) 0.475 8.809 ( 0.197 0.341 -0.112) 0.410 9.644 ( -2.132 -3.693 0.552) 4.300 9.657 ( -2.220 -3.846 -0.621) 4.484 18.230 ( 3.799 6.580 0.579) 7.620 18.247 ( 3.790 6.565 -1.046) 7.652 19.116 ( -2.219 -3.844 2.293) 4.996 19.161 ( -2.532 -4.385 -1.922) 5.416 109.042 ( -0.288 -0.498 0.125) 0.589 109.049 ( -0.253 -0.438 -0.527) 0.730 ======================= Grid point 485 (72/72) ======================= q-point: ( 0.36 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 3.36e-05 3.36e-05 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 0.037 -0.065 0.473) 0.479 1.785 ( 0.739 -1.280 -1.045) 1.810 3.608 ( -2.763 4.785 7.210) 9.084 3.754 ( -4.412 7.641 -6.659) 11.054 3.918 ( -7.304 12.651 3.207) 14.956 3.952 ( -6.666 11.546 0.765) 13.354 4.063 ( 0.263 -0.455 -2.100) 2.165 4.070 ( -0.896 1.552 -1.955) 2.652 4.442 ( 6.238 -10.804 1.295) 12.543 4.469 ( 6.560 -11.363 -1.268) 13.182 4.823 ( -0.058 0.101 1.162) 1.168 4.846 ( 0.926 -1.604 -1.072) 2.140 7.965 ( 0.360 -0.624 2.162) 2.279 8.009 ( 0.139 -0.240 -2.048) 2.067 8.811 ( -0.406 0.702 0.022) 0.811 8.812 ( -0.391 0.678 -0.042) 0.784 9.607 ( 0.855 -1.481 0.358) 1.748 9.615 ( 1.213 -2.101 -0.454) 2.468 18.304 ( -3.155 5.465 0.496) 6.330 18.318 ( -2.700 4.676 -0.861) 5.468 19.074 ( 1.786 -3.094 1.681) 3.948 19.108 ( 3.099 -5.368 -1.514) 6.380 109.037 ( 0.103 -0.178 0.133) 0.245 109.045 ( 0.077 -0.134 -0.581) 0.601 =================== 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 3/23520 10.0 237.337 237.337 162.844 -0.000 -0.000 -0.000 3/23520 20.0 145.480 145.480 85.269 -0.000 0.000 -0.000 3/23520 30.0 82.478 82.478 41.313 -0.000 -0.000 -0.000 3/23520 40.0 53.809 53.809 23.868 -0.000 -0.000 -0.000 3/23520 50.0 39.723 39.723 16.110 -0.000 -0.000 -0.000 3/23520 60.0 31.531 31.531 12.043 -0.000 -0.000 -0.000 3/23520 70.0 26.173 26.173 9.611 -0.000 -0.000 -0.000 3/23520 80.0 22.389 22.389 8.012 -0.000 -0.000 -0.000 3/23520 90.0 19.573 19.573 6.883 -0.000 -0.000 -0.000 3/23520 100.0 17.395 17.395 6.045 -0.000 -0.000 -0.000 3/23520 110.0 15.660 15.660 5.397 -0.000 -0.000 -0.000 3/23520 120.0 14.245 14.245 4.880 -0.000 -0.000 -0.000 3/23520 130.0 13.069 13.069 4.456 -0.000 -0.000 -0.000 3/23520 140.0 12.075 12.075 4.103 -0.000 -0.000 -0.000 3/23520 150.0 11.224 11.224 3.804 -0.000 -0.000 -0.000 3/23520 160.0 10.487 10.487 3.546 -0.000 -0.000 -0.000 3/23520 170.0 9.843 9.843 3.322 -0.000 -0.000 -0.000 3/23520 180.0 9.274 9.274 3.125 -0.000 -0.000 -0.000 3/23520 190.0 8.769 8.769 2.951 -0.000 -0.000 -0.000 3/23520 200.0 8.316 8.316 2.795 -0.000 -0.000 -0.000 3/23520 210.0 7.909 7.909 2.656 -0.000 -0.000 -0.000 3/23520 220.0 7.540 7.540 2.530 -0.000 -0.000 -0.000 3/23520 230.0 7.205 7.205 2.415 -0.000 -0.000 -0.000 3/23520 240.0 6.899 6.899 2.312 -0.000 -0.000 -0.000 3/23520 250.0 6.618 6.618 2.217 -0.000 -0.000 -0.000 3/23520 260.0 6.359 6.359 2.131 -0.000 -0.000 -0.000 3/23520 270.0 6.120 6.120 2.054 -0.000 -0.000 -0.000 3/23520 280.0 5.899 5.899 1.987 -0.000 -0.000 -0.000 3/23520 290.0 5.694 5.694 1.930 -0.000 -0.000 -0.000 3/23520 300.0 5.502 5.502 1.885 -0.000 -0.000 -0.000 3/23520 310.0 5.323 5.323 1.856 -0.000 -0.000 -0.000 3/23520 320.0 5.156 5.156 1.847 -0.000 -0.000 -0.000 3/23520 330.0 4.999 4.999 1.864 -0.000 -0.000 -0.000 3/23520 340.0 4.851 4.851 1.914 -0.000 -0.000 -0.000 3/23520 350.0 4.713 4.713 2.005 -0.000 -0.000 -0.000 3/23520 360.0 4.582 4.582 2.149 -0.000 -0.000 -0.000 3/23520 370.0 4.459 4.459 2.359 -0.000 -0.000 -0.000 3/23520 380.0 4.343 4.343 2.648 -0.000 -0.000 -0.000 3/23520 390.0 4.233 4.233 3.033 -0.000 -0.000 -0.000 3/23520 400.0 4.129 4.129 3.533 -0.000 -0.000 -0.000 3/23520 410.0 4.031 4.031 4.168 -0.000 -0.000 -0.000 3/23520 420.0 3.938 3.938 4.960 -0.000 -0.000 -0.000 3/23520 430.0 3.850 3.850 5.932 -0.000 -0.000 -0.000 3/23520 440.0 3.767 3.767 7.109 -0.000 -0.000 -0.000 3/23520 450.0 3.688 3.688 8.516 -0.000 -0.000 -0.000 3/23520 460.0 3.614 3.614 10.181 -0.000 -0.000 -0.000 3/23520 470.0 3.544 3.544 12.131 -0.000 -0.000 -0.000 3/23520 480.0 3.478 3.478 14.393 -0.000 -0.000 -0.000 3/23520 490.0 3.415 3.415 16.995 -0.000 -0.000 -0.000 3/23520 500.0 3.357 3.357 19.966 -0.000 -0.000 -0.000 3/23520 510.0 3.301 3.301 23.331 -0.000 -0.000 -0.000 3/23520 520.0 3.250 3.250 27.119 -0.000 -0.000 -0.000 3/23520 530.0 3.201 3.201 31.355 -0.000 -0.000 -0.000 3/23520 540.0 3.156 3.156 36.064 -0.000 -0.000 -0.000 3/23520 550.0 3.114 3.114 41.270 -0.000 -0.000 -0.000 3/23520 560.0 3.075 3.075 46.995 -0.000 -0.000 -0.000 3/23520 570.0 3.039 3.039 53.259 -0.000 -0.000 -0.000 3/23520 580.0 3.006 3.006 60.082 -0.000 -0.000 -0.000 3/23520 590.0 2.975 2.975 67.482 -0.000 -0.000 -0.000 3/23520 600.0 2.947 2.947 75.474 -0.000 -0.000 -0.000 3/23520 610.0 2.921 2.921 84.071 -0.000 -0.000 -0.000 3/23520 620.0 2.898 2.898 93.286 -0.000 -0.000 -0.000 3/23520 630.0 2.878 2.878 103.129 -0.000 -0.000 -0.000 3/23520 640.0 2.859 2.859 113.607 -0.000 -0.000 -0.000 3/23520 650.0 2.843 2.843 124.727 -0.000 -0.000 -0.000 3/23520 660.0 2.829 2.829 136.493 -0.000 -0.000 -0.000 3/23520 670.0 2.816 2.816 148.907 -0.000 -0.000 -0.000 3/23520 680.0 2.806 2.806 161.970 -0.000 -0.000 -0.000 3/23520 690.0 2.798 2.798 175.681 -0.000 -0.000 -0.000 3/23520 700.0 2.791 2.791 190.037 -0.000 -0.000 -0.000 3/23520 710.0 2.786 2.786 205.034 -0.000 -0.000 -0.000 3/23520 720.0 2.782 2.782 220.665 -0.000 -0.000 -0.000 3/23520 730.0 2.781 2.781 236.923 -0.000 -0.000 -0.000 3/23520 740.0 2.780 2.780 253.801 -0.000 -0.000 -0.000 3/23520 750.0 2.781 2.781 271.286 -0.000 -0.000 -0.000 3/23520 760.0 2.783 2.783 289.370 -0.000 -0.000 -0.000 3/23520 770.0 2.786 2.786 308.038 -0.000 -0.000 -0.000 3/23520 780.0 2.791 2.791 327.279 -0.000 -0.000 -0.000 3/23520 790.0 2.796 2.796 347.078 -0.000 -0.000 -0.000 3/23520 800.0 2.803 2.803 367.420 -0.000 -0.000 -0.000 3/23520 810.0 2.811 2.811 388.290 -0.000 -0.000 -0.000 3/23520 820.0 2.819 2.819 409.672 -0.000 -0.000 -0.000 3/23520 830.0 2.828 2.828 431.548 -0.000 -0.000 -0.000 3/23520 840.0 2.838 2.838 453.901 -0.000 -0.000 -0.000 3/23520 850.0 2.849 2.849 476.715 -0.000 -0.000 -0.000 3/23520 860.0 2.860 2.860 499.970 -0.000 -0.000 -0.000 3/23520 870.0 2.872 2.872 523.649 -0.000 -0.000 -0.000 3/23520 880.0 2.884 2.884 547.733 -0.000 -0.000 -0.000 3/23520 890.0 2.897 2.897 572.204 -0.000 -0.000 -0.000 3/23520 900.0 2.911 2.911 597.043 -0.000 -0.000 -0.000 3/23520 910.0 2.924 2.924 622.231 -0.000 -0.000 -0.000 3/23520 920.0 2.938 2.938 647.749 -0.000 -0.000 -0.000 3/23520 930.0 2.953 2.953 673.580 -0.000 -0.000 -0.000 3/23520 940.0 2.967 2.967 699.704 -0.000 -0.000 -0.000 3/23520 950.0 2.982 2.982 726.104 -0.000 -0.000 -0.000 3/23520 960.0 2.997 2.997 752.761 -0.000 -0.000 -0.000 3/23520 970.0 3.013 3.013 779.657 -0.000 -0.000 -0.000 3/23520 980.0 3.028 3.028 806.775 -0.000 -0.000 -0.000 3/23520 990.0 3.043 3.043 834.097 -0.000 -0.000 -0.000 3/23520 1000.0 3.059 3.059 861.606 -0.000 -0.000 -0.000 3/23520 Thermal conductivity related properties were written into "kappa-m14145.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:44:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|