----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:48:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 324 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.582993398458104 0.000000000000000 0.000000000000000 b -2.791496699229052 4.835014112225535 0.000000000000000 c 0.000000000000000 0.000000000000000 5.215805670000000 Atomic positions (fractional): *1 Cs 0.33333333333333 0.66666666666667 0.26982938789482 132.905 2 Cs 0.66666666666667 0.33333333333333 0.73017061210518 132.905 *3 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 *4 C 0.00000000000000 0.00000000000000 0.37798570374009 12.011 5 C 0.00000000000000 0.00000000000000 0.62201429625991 12.011 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.582993398458104 0.000000000000000 0.000000000000000 b -2.791496699229052 4.835014112225535 0.000000000000000 c 0.000000000000000 0.000000000000000 5.215805670000000 Atomic positions (fractional): *1 Cs 0.33333333333333 0.66666666666667 0.26982938789482 132.905 > 1 2 Cs 0.66666666666667 0.33333333333333 0.73017061210518 132.905 > 2 *3 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 3 *4 C 0.00000000000000 0.00000000000000 0.37798570374009 12.011 > 4 5 C 0.00000000000000 0.00000000000000 0.62201429625991 12.011 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.748980195374312 0.000000000000000 0.000000000000000 b -8.374490097687156 14.505042336676604 0.000000000000000 c 0.000000000000000 0.000000000000000 15.647417010000000 Atomic positions (fractional): *1 Cs 0.11111111111111 0.22222222222222 0.08994312929827 132.905 > 1 2 Cs 0.44444444444444 0.22222222222222 0.08994312929827 132.905 > 1 3 Cs 0.77777777777778 0.22222222222222 0.08994312929827 132.905 > 1 4 Cs 0.11111111111111 0.55555555555556 0.08994312929827 132.905 > 1 5 Cs 0.44444444444444 0.55555555555556 0.08994312929827 132.905 > 1 6 Cs 0.77777777777778 0.55555555555556 0.08994312929827 132.905 > 1 7 Cs 0.11111111111111 0.88888888888889 0.08994312929827 132.905 > 1 8 Cs 0.44444444444444 0.88888888888889 0.08994312929827 132.905 > 1 9 Cs 0.77777777777778 0.88888888888889 0.08994312929827 132.905 > 1 10 Cs 0.11111111111111 0.22222222222222 0.42327646263161 132.905 > 1 11 Cs 0.44444444444444 0.22222222222222 0.42327646263161 132.905 > 1 12 Cs 0.77777777777778 0.22222222222222 0.42327646263161 132.905 > 1 13 Cs 0.11111111111111 0.55555555555556 0.42327646263161 132.905 > 1 14 Cs 0.44444444444444 0.55555555555556 0.42327646263161 132.905 > 1 15 Cs 0.77777777777778 0.55555555555556 0.42327646263161 132.905 > 1 16 Cs 0.11111111111111 0.88888888888889 0.42327646263161 132.905 > 1 17 Cs 0.44444444444444 0.88888888888889 0.42327646263161 132.905 > 1 18 Cs 0.77777777777778 0.88888888888889 0.42327646263161 132.905 > 1 19 Cs 0.11111111111111 0.22222222222222 0.75660979596494 132.905 > 1 20 Cs 0.44444444444444 0.22222222222222 0.75660979596494 132.905 > 1 21 Cs 0.77777777777778 0.22222222222222 0.75660979596494 132.905 > 1 22 Cs 0.11111111111111 0.55555555555556 0.75660979596494 132.905 > 1 23 Cs 0.44444444444444 0.55555555555556 0.75660979596494 132.905 > 1 24 Cs 0.77777777777778 0.55555555555556 0.75660979596494 132.905 > 1 25 Cs 0.11111111111111 0.88888888888889 0.75660979596494 132.905 > 1 26 Cs 0.44444444444444 0.88888888888889 0.75660979596494 132.905 > 1 27 Cs 0.77777777777778 0.88888888888889 0.75660979596494 132.905 > 1 28 Cs 0.22222222222222 0.11111111111111 0.24339020403506 132.905 > 2 29 Cs 0.55555555555556 0.11111111111111 0.24339020403506 132.905 > 2 30 Cs 0.88888888888889 0.11111111111111 0.24339020403506 132.905 > 2 31 Cs 0.22222222222222 0.44444444444444 0.24339020403506 132.905 > 2 32 Cs 0.55555555555556 0.44444444444444 0.24339020403506 132.905 > 2 33 Cs 0.88888888888889 0.44444444444444 0.24339020403506 132.905 > 2 34 Cs 0.22222222222222 0.77777777777778 0.24339020403506 132.905 > 2 35 Cs 0.55555555555556 0.77777777777778 0.24339020403506 132.905 > 2 36 Cs 0.88888888888889 0.77777777777778 0.24339020403506 132.905 > 2 37 Cs 0.22222222222222 0.11111111111111 0.57672353736839 132.905 > 2 38 Cs 0.55555555555556 0.11111111111111 0.57672353736839 132.905 > 2 39 Cs 0.88888888888889 0.11111111111111 0.57672353736839 132.905 > 2 40 Cs 0.22222222222222 0.44444444444444 0.57672353736839 132.905 > 2 41 Cs 0.55555555555556 0.44444444444444 0.57672353736839 132.905 > 2 42 Cs 0.88888888888889 0.44444444444444 0.57672353736839 132.905 > 2 43 Cs 0.22222222222222 0.77777777777778 0.57672353736839 132.905 > 2 44 Cs 0.55555555555556 0.77777777777778 0.57672353736839 132.905 > 2 45 Cs 0.88888888888889 0.77777777777778 0.57672353736839 132.905 > 2 46 Cs 0.22222222222222 0.11111111111111 0.91005687070173 132.905 > 2 47 Cs 0.55555555555556 0.11111111111111 0.91005687070173 132.905 > 2 48 Cs 0.88888888888889 0.11111111111111 0.91005687070173 132.905 > 2 49 Cs 0.22222222222222 0.44444444444444 0.91005687070173 132.905 > 2 50 Cs 0.55555555555556 0.44444444444444 0.91005687070173 132.905 > 2 51 Cs 0.88888888888889 0.44444444444444 0.91005687070173 132.905 > 2 52 Cs 0.22222222222222 0.77777777777778 0.91005687070173 132.905 > 2 53 Cs 0.55555555555556 0.77777777777778 0.91005687070173 132.905 > 2 54 Cs 0.88888888888889 0.77777777777778 0.91005687070173 132.905 > 2 *55 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 3 56 Pt 0.33333333333333 0.00000000000000 0.00000000000000 195.084 > 3 57 Pt 0.66666666666667 0.00000000000000 0.00000000000000 195.084 > 3 58 Pt 0.00000000000000 0.33333333333333 0.00000000000000 195.084 > 3 59 Pt 0.33333333333333 0.33333333333333 0.00000000000000 195.084 > 3 60 Pt 0.66666666666667 0.33333333333333 0.00000000000000 195.084 > 3 61 Pt 0.00000000000000 0.66666666666667 0.00000000000000 195.084 > 3 62 Pt 0.33333333333333 0.66666666666667 0.00000000000000 195.084 > 3 63 Pt 0.66666666666667 0.66666666666667 0.00000000000000 195.084 > 3 64 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 > 3 65 Pt 0.33333333333333 0.00000000000000 0.33333333333333 195.084 > 3 66 Pt 0.66666666666667 0.00000000000000 0.33333333333333 195.084 > 3 67 Pt 0.00000000000000 0.33333333333333 0.33333333333333 195.084 > 3 68 Pt 0.33333333333333 0.33333333333333 0.33333333333333 195.084 > 3 69 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 3 70 Pt 0.00000000000000 0.66666666666667 0.33333333333333 195.084 > 3 71 Pt 0.33333333333333 0.66666666666667 0.33333333333333 195.084 > 3 72 Pt 0.66666666666667 0.66666666666667 0.33333333333333 195.084 > 3 73 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 > 3 74 Pt 0.33333333333333 0.00000000000000 0.66666666666667 195.084 > 3 75 Pt 0.66666666666667 0.00000000000000 0.66666666666667 195.084 > 3 76 Pt 0.00000000000000 0.33333333333333 0.66666666666667 195.084 > 3 77 Pt 0.33333333333333 0.33333333333333 0.66666666666667 195.084 > 3 78 Pt 0.66666666666667 0.33333333333333 0.66666666666667 195.084 > 3 79 Pt 0.00000000000000 0.66666666666667 0.66666666666667 195.084 > 3 80 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 3 81 Pt 0.66666666666667 0.66666666666667 0.66666666666667 195.084 > 3 *82 C 0.00000000000000 0.00000000000000 0.12599523458003 12.011 > 4 83 C 0.33333333333333 0.00000000000000 0.12599523458003 12.011 > 4 84 C 0.66666666666667 0.00000000000000 0.12599523458003 12.011 > 4 85 C 0.00000000000000 0.33333333333333 0.12599523458003 12.011 > 4 86 C 0.33333333333333 0.33333333333333 0.12599523458003 12.011 > 4 87 C 0.66666666666667 0.33333333333333 0.12599523458003 12.011 > 4 88 C 0.00000000000000 0.66666666666667 0.12599523458003 12.011 > 4 89 C 0.33333333333333 0.66666666666667 0.12599523458003 12.011 > 4 90 C 0.66666666666667 0.66666666666667 0.12599523458003 12.011 > 4 91 C 0.00000000000000 0.00000000000000 0.45932856791336 12.011 > 4 92 C 0.33333333333333 0.00000000000000 0.45932856791336 12.011 > 4 93 C 0.66666666666667 0.00000000000000 0.45932856791336 12.011 > 4 94 C 0.00000000000000 0.33333333333333 0.45932856791336 12.011 > 4 95 C 0.33333333333333 0.33333333333333 0.45932856791336 12.011 > 4 96 C 0.66666666666667 0.33333333333333 0.45932856791336 12.011 > 4 97 C 0.00000000000000 0.66666666666667 0.45932856791336 12.011 > 4 98 C 0.33333333333333 0.66666666666667 0.45932856791336 12.011 > 4 99 C 0.66666666666667 0.66666666666667 0.45932856791336 12.011 > 4 100 C 0.00000000000000 0.00000000000000 0.79266190124670 12.011 > 4 101 C 0.33333333333333 0.00000000000000 0.79266190124670 12.011 > 4 102 C 0.66666666666667 0.00000000000000 0.79266190124670 12.011 > 4 103 C 0.00000000000000 0.33333333333333 0.79266190124670 12.011 > 4 104 C 0.33333333333333 0.33333333333333 0.79266190124670 12.011 > 4 105 C 0.66666666666667 0.33333333333333 0.79266190124670 12.011 > 4 106 C 0.00000000000000 0.66666666666667 0.79266190124670 12.011 > 4 107 C 0.33333333333333 0.66666666666667 0.79266190124670 12.011 > 4 108 C 0.66666666666667 0.66666666666667 0.79266190124670 12.011 > 4 109 C 0.00000000000000 0.00000000000000 0.20733809875330 12.011 > 5 110 C 0.33333333333333 0.00000000000000 0.20733809875330 12.011 > 5 111 C 0.66666666666667 0.00000000000000 0.20733809875330 12.011 > 5 112 C 0.00000000000000 0.33333333333333 0.20733809875330 12.011 > 5 113 C 0.33333333333333 0.33333333333333 0.20733809875330 12.011 > 5 114 C 0.66666666666667 0.33333333333333 0.20733809875330 12.011 > 5 115 C 0.00000000000000 0.66666666666667 0.20733809875330 12.011 > 5 116 C 0.33333333333333 0.66666666666667 0.20733809875330 12.011 > 5 117 C 0.66666666666667 0.66666666666667 0.20733809875330 12.011 > 5 118 C 0.00000000000000 0.00000000000000 0.54067143208664 12.011 > 5 119 C 0.33333333333333 0.00000000000000 0.54067143208664 12.011 > 5 120 C 0.66666666666667 0.00000000000000 0.54067143208664 12.011 > 5 121 C 0.00000000000000 0.33333333333333 0.54067143208664 12.011 > 5 122 C 0.33333333333333 0.33333333333333 0.54067143208664 12.011 > 5 123 C 0.66666666666667 0.33333333333333 0.54067143208664 12.011 > 5 124 C 0.00000000000000 0.66666666666667 0.54067143208664 12.011 > 5 125 C 0.33333333333333 0.66666666666667 0.54067143208664 12.011 > 5 126 C 0.66666666666667 0.66666666666667 0.54067143208664 12.011 > 5 127 C 0.00000000000000 0.00000000000000 0.87400476541997 12.011 > 5 128 C 0.33333333333333 0.00000000000000 0.87400476541997 12.011 > 5 129 C 0.66666666666667 0.00000000000000 0.87400476541997 12.011 > 5 130 C 0.00000000000000 0.33333333333333 0.87400476541997 12.011 > 5 131 C 0.33333333333333 0.33333333333333 0.87400476541997 12.011 > 5 132 C 0.66666666666667 0.33333333333333 0.87400476541997 12.011 > 5 133 C 0.00000000000000 0.66666666666667 0.87400476541997 12.011 > 5 134 C 0.33333333333333 0.66666666666667 0.87400476541997 12.011 > 5 135 C 0.66666666666667 0.66666666666667 0.87400476541997 12.011 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0766465 0.0000000 0.0000000 0.0000000 4.0766465 0.0000000 0.0000000 0.0000000 22.3987581 -------------------------- Born effective charges -------------------------- 1 Cs 1.4007148 -0.0000000 0.0000000 0.0000000 1.4007148 0.0000000 0.0000000 0.0000000 1.3174035 2 Cs 1.4007148 -0.0000000 0.0000000 0.0000000 1.4007148 0.0000000 0.0000000 0.0000000 1.3174035 3 Pt -1.3508157 0.0000000 0.0000000 0.0000000 -1.3508157 0.0000000 0.0000000 0.0000000 -4.7458717 4 C -0.7253070 0.0000000 0.0000000 0.0000000 -0.7253070 0.0000000 0.0000000 0.0000000 1.0555324 5 C -0.7253070 0.0000000 0.0000000 0.0000000 -0.7253070 0.0000000 0.0000000 0.0000000 1.0555324 ---------------------------------------------------------------------------- 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: 405/405 Permutation basis: 3615/3615 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 322 Number of blocks in projector: 291 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: 145 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (322, 316), data: False |-- (81, 78), data: True |-- (96, 96), data: True |-- (145, 142), data: True ----- Solver_atoms: 1 -- 135 / 135 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.240 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.250 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 405/405 Permutation basis: 3615/3615 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 322 Number of blocks in projector: 291 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: 145 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (322, 316), data: False |-- (81, 78), data: True |-- (96, 96), data: True |-- (145, 142), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:48:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:48:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.582993398458104 0.000000000000000 0.000000000000000 b -2.791496699229052 4.835014112225535 0.000000000000000 c 0.000000000000000 0.000000000000000 5.215805670000000 Atomic positions (fractional): 1 Cs 0.33333333333333 0.66666666666667 0.26982938789482 132.905 2 Cs 0.66666666666667 0.33333333333333 0.73017061210518 132.905 3 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 4 C 0.00000000000000 0.00000000000000 0.37798570374009 12.011 5 C 0.00000000000000 0.00000000000000 0.62201429625991 12.011 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.748980195374312 0.000000000000000 0.000000000000000 b -8.374490097687156 14.505042336676604 0.000000000000000 c 0.000000000000000 0.000000000000000 15.647417010000000 Atomic positions (fractional): 1 Cs 0.11111111111111 0.22222222222222 0.08994312929827 132.905 > 1 2 Cs 0.44444444444444 0.22222222222222 0.08994312929827 132.905 > 1 3 Cs 0.77777777777778 0.22222222222222 0.08994312929827 132.905 > 1 4 Cs 0.11111111111111 0.55555555555556 0.08994312929827 132.905 > 1 5 Cs 0.44444444444444 0.55555555555556 0.08994312929827 132.905 > 1 6 Cs 0.77777777777778 0.55555555555556 0.08994312929827 132.905 > 1 7 Cs 0.11111111111111 0.88888888888889 0.08994312929827 132.905 > 1 8 Cs 0.44444444444444 0.88888888888889 0.08994312929827 132.905 > 1 9 Cs 0.77777777777778 0.88888888888889 0.08994312929827 132.905 > 1 10 Cs 0.11111111111111 0.22222222222222 0.42327646263161 132.905 > 1 11 Cs 0.44444444444444 0.22222222222222 0.42327646263161 132.905 > 1 12 Cs 0.77777777777778 0.22222222222222 0.42327646263161 132.905 > 1 13 Cs 0.11111111111111 0.55555555555556 0.42327646263161 132.905 > 1 14 Cs 0.44444444444444 0.55555555555556 0.42327646263161 132.905 > 1 15 Cs 0.77777777777778 0.55555555555556 0.42327646263161 132.905 > 1 16 Cs 0.11111111111111 0.88888888888889 0.42327646263161 132.905 > 1 17 Cs 0.44444444444444 0.88888888888889 0.42327646263161 132.905 > 1 18 Cs 0.77777777777778 0.88888888888889 0.42327646263161 132.905 > 1 19 Cs 0.11111111111111 0.22222222222222 0.75660979596494 132.905 > 1 20 Cs 0.44444444444444 0.22222222222222 0.75660979596494 132.905 > 1 21 Cs 0.77777777777778 0.22222222222222 0.75660979596494 132.905 > 1 22 Cs 0.11111111111111 0.55555555555556 0.75660979596494 132.905 > 1 23 Cs 0.44444444444444 0.55555555555556 0.75660979596494 132.905 > 1 24 Cs 0.77777777777778 0.55555555555556 0.75660979596494 132.905 > 1 25 Cs 0.11111111111111 0.88888888888889 0.75660979596494 132.905 > 1 26 Cs 0.44444444444444 0.88888888888889 0.75660979596494 132.905 > 1 27 Cs 0.77777777777778 0.88888888888889 0.75660979596494 132.905 > 1 28 Cs 0.22222222222222 0.11111111111111 0.24339020403506 132.905 > 28 29 Cs 0.55555555555556 0.11111111111111 0.24339020403506 132.905 > 28 30 Cs 0.88888888888889 0.11111111111111 0.24339020403506 132.905 > 28 31 Cs 0.22222222222222 0.44444444444444 0.24339020403506 132.905 > 28 32 Cs 0.55555555555556 0.44444444444444 0.24339020403506 132.905 > 28 33 Cs 0.88888888888889 0.44444444444444 0.24339020403506 132.905 > 28 34 Cs 0.22222222222222 0.77777777777778 0.24339020403506 132.905 > 28 35 Cs 0.55555555555556 0.77777777777778 0.24339020403506 132.905 > 28 36 Cs 0.88888888888889 0.77777777777778 0.24339020403506 132.905 > 28 37 Cs 0.22222222222222 0.11111111111111 0.57672353736839 132.905 > 28 38 Cs 0.55555555555556 0.11111111111111 0.57672353736839 132.905 > 28 39 Cs 0.88888888888889 0.11111111111111 0.57672353736839 132.905 > 28 40 Cs 0.22222222222222 0.44444444444444 0.57672353736839 132.905 > 28 41 Cs 0.55555555555556 0.44444444444444 0.57672353736839 132.905 > 28 42 Cs 0.88888888888889 0.44444444444444 0.57672353736839 132.905 > 28 43 Cs 0.22222222222222 0.77777777777778 0.57672353736839 132.905 > 28 44 Cs 0.55555555555556 0.77777777777778 0.57672353736839 132.905 > 28 45 Cs 0.88888888888889 0.77777777777778 0.57672353736839 132.905 > 28 46 Cs 0.22222222222222 0.11111111111111 0.91005687070173 132.905 > 28 47 Cs 0.55555555555556 0.11111111111111 0.91005687070173 132.905 > 28 48 Cs 0.88888888888889 0.11111111111111 0.91005687070173 132.905 > 28 49 Cs 0.22222222222222 0.44444444444444 0.91005687070173 132.905 > 28 50 Cs 0.55555555555556 0.44444444444444 0.91005687070173 132.905 > 28 51 Cs 0.88888888888889 0.44444444444444 0.91005687070173 132.905 > 28 52 Cs 0.22222222222222 0.77777777777778 0.91005687070173 132.905 > 28 53 Cs 0.55555555555556 0.77777777777778 0.91005687070173 132.905 > 28 54 Cs 0.88888888888889 0.77777777777778 0.91005687070173 132.905 > 28 55 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 55 56 Pt 0.33333333333333 0.00000000000000 0.00000000000000 195.084 > 55 57 Pt 0.66666666666667 0.00000000000000 0.00000000000000 195.084 > 55 58 Pt 0.00000000000000 0.33333333333333 0.00000000000000 195.084 > 55 59 Pt 0.33333333333333 0.33333333333333 0.00000000000000 195.084 > 55 60 Pt 0.66666666666667 0.33333333333333 0.00000000000000 195.084 > 55 61 Pt 0.00000000000000 0.66666666666667 0.00000000000000 195.084 > 55 62 Pt 0.33333333333333 0.66666666666667 0.00000000000000 195.084 > 55 63 Pt 0.66666666666667 0.66666666666667 0.00000000000000 195.084 > 55 64 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 > 55 65 Pt 0.33333333333333 0.00000000000000 0.33333333333333 195.084 > 55 66 Pt 0.66666666666667 0.00000000000000 0.33333333333333 195.084 > 55 67 Pt 0.00000000000000 0.33333333333333 0.33333333333333 195.084 > 55 68 Pt 0.33333333333333 0.33333333333333 0.33333333333333 195.084 > 55 69 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 55 70 Pt 0.00000000000000 0.66666666666667 0.33333333333333 195.084 > 55 71 Pt 0.33333333333333 0.66666666666667 0.33333333333333 195.084 > 55 72 Pt 0.66666666666667 0.66666666666667 0.33333333333333 195.084 > 55 73 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 > 55 74 Pt 0.33333333333333 0.00000000000000 0.66666666666667 195.084 > 55 75 Pt 0.66666666666667 0.00000000000000 0.66666666666667 195.084 > 55 76 Pt 0.00000000000000 0.33333333333333 0.66666666666667 195.084 > 55 77 Pt 0.33333333333333 0.33333333333333 0.66666666666667 195.084 > 55 78 Pt 0.66666666666667 0.33333333333333 0.66666666666667 195.084 > 55 79 Pt 0.00000000000000 0.66666666666667 0.66666666666667 195.084 > 55 80 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 55 81 Pt 0.66666666666667 0.66666666666667 0.66666666666667 195.084 > 55 82 C 0.00000000000000 0.00000000000000 0.12599523458003 12.011 > 82 83 C 0.33333333333333 0.00000000000000 0.12599523458003 12.011 > 82 84 C 0.66666666666667 0.00000000000000 0.12599523458003 12.011 > 82 85 C 0.00000000000000 0.33333333333333 0.12599523458003 12.011 > 82 86 C 0.33333333333333 0.33333333333333 0.12599523458003 12.011 > 82 87 C 0.66666666666667 0.33333333333333 0.12599523458003 12.011 > 82 88 C 0.00000000000000 0.66666666666667 0.12599523458003 12.011 > 82 89 C 0.33333333333333 0.66666666666667 0.12599523458003 12.011 > 82 90 C 0.66666666666667 0.66666666666667 0.12599523458003 12.011 > 82 91 C 0.00000000000000 0.00000000000000 0.45932856791336 12.011 > 82 92 C 0.33333333333333 0.00000000000000 0.45932856791336 12.011 > 82 93 C 0.66666666666667 0.00000000000000 0.45932856791336 12.011 > 82 94 C 0.00000000000000 0.33333333333333 0.45932856791336 12.011 > 82 95 C 0.33333333333333 0.33333333333333 0.45932856791336 12.011 > 82 96 C 0.66666666666667 0.33333333333333 0.45932856791336 12.011 > 82 97 C 0.00000000000000 0.66666666666667 0.45932856791336 12.011 > 82 98 C 0.33333333333333 0.66666666666667 0.45932856791336 12.011 > 82 99 C 0.66666666666667 0.66666666666667 0.45932856791336 12.011 > 82 100 C 0.00000000000000 0.00000000000000 0.79266190124670 12.011 > 82 101 C 0.33333333333333 0.00000000000000 0.79266190124670 12.011 > 82 102 C 0.66666666666667 0.00000000000000 0.79266190124670 12.011 > 82 103 C 0.00000000000000 0.33333333333333 0.79266190124670 12.011 > 82 104 C 0.33333333333333 0.33333333333333 0.79266190124670 12.011 > 82 105 C 0.66666666666667 0.33333333333333 0.79266190124670 12.011 > 82 106 C 0.00000000000000 0.66666666666667 0.79266190124670 12.011 > 82 107 C 0.33333333333333 0.66666666666667 0.79266190124670 12.011 > 82 108 C 0.66666666666667 0.66666666666667 0.79266190124670 12.011 > 82 109 C 0.00000000000000 0.00000000000000 0.20733809875330 12.011 > 109 110 C 0.33333333333333 0.00000000000000 0.20733809875330 12.011 > 109 111 C 0.66666666666667 0.00000000000000 0.20733809875330 12.011 > 109 112 C 0.00000000000000 0.33333333333333 0.20733809875330 12.011 > 109 113 C 0.33333333333333 0.33333333333333 0.20733809875330 12.011 > 109 114 C 0.66666666666667 0.33333333333333 0.20733809875330 12.011 > 109 115 C 0.00000000000000 0.66666666666667 0.20733809875330 12.011 > 109 116 C 0.33333333333333 0.66666666666667 0.20733809875330 12.011 > 109 117 C 0.66666666666667 0.66666666666667 0.20733809875330 12.011 > 109 118 C 0.00000000000000 0.00000000000000 0.54067143208664 12.011 > 109 119 C 0.33333333333333 0.00000000000000 0.54067143208664 12.011 > 109 120 C 0.66666666666667 0.00000000000000 0.54067143208664 12.011 > 109 121 C 0.00000000000000 0.33333333333333 0.54067143208664 12.011 > 109 122 C 0.33333333333333 0.33333333333333 0.54067143208664 12.011 > 109 123 C 0.66666666666667 0.33333333333333 0.54067143208664 12.011 > 109 124 C 0.00000000000000 0.66666666666667 0.54067143208664 12.011 > 109 125 C 0.33333333333333 0.66666666666667 0.54067143208664 12.011 > 109 126 C 0.66666666666667 0.66666666666667 0.54067143208664 12.011 > 109 127 C 0.00000000000000 0.00000000000000 0.87400476541997 12.011 > 109 128 C 0.33333333333333 0.00000000000000 0.87400476541997 12.011 > 109 129 C 0.66666666666667 0.00000000000000 0.87400476541997 12.011 > 109 130 C 0.00000000000000 0.33333333333333 0.87400476541997 12.011 > 109 131 C 0.33333333333333 0.33333333333333 0.87400476541997 12.011 > 109 132 C 0.66666666666667 0.33333333333333 0.87400476541997 12.011 > 109 133 C 0.00000000000000 0.66666666666667 0.87400476541997 12.011 > 109 134 C 0.33333333333333 0.66666666666667 0.87400476541997 12.011 > 109 135 C 0.66666666666667 0.66666666666667 0.87400476541997 12.011 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0766465 0.0000000 0.0000000 0.0000000 4.0766465 0.0000000 0.0000000 0.0000000 22.3987581 -------------------------- Born effective charges -------------------------- 1 Cs 1.4007148 -0.0000000 0.0000000 0.0000000 1.4007148 0.0000000 0.0000000 0.0000000 1.3174035 2 Cs 1.4007148 -0.0000000 0.0000000 0.0000000 1.4007148 0.0000000 0.0000000 0.0000000 1.3174035 3 Pt -1.3508157 0.0000000 0.0000000 0.0000000 -1.3508157 0.0000000 0.0000000 0.0000000 -4.7458717 4 C -0.7253070 0.0000000 0.0000000 0.0000000 -0.7253070 0.0000000 0.0000000 0.0000000 1.0555324 5 C -0.7253070 0.0000000 0.0000000 0.0000000 -0.7253070 0.0000000 0.0000000 0.0000000 1.0555324 ---------------------------------------------------------------------------- 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[ 55, 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[ 82, 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 09:48:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:48:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.582993398458104 0.000000000000000 0.000000000000000 b -2.791496699229052 4.835014112225535 0.000000000000000 c 0.000000000000000 0.000000000000000 5.215805670000000 Atomic positions (fractional): 1 Cs 0.33333333333333 0.66666666666667 0.26982938789482 132.905 2 Cs 0.66666666666667 0.33333333333333 0.73017061210518 132.905 3 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 4 C 0.00000000000000 0.00000000000000 0.37798570374009 12.011 5 C 0.00000000000000 0.00000000000000 0.62201429625991 12.011 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.748980195374312 0.000000000000000 0.000000000000000 b -8.374490097687156 14.505042336676604 0.000000000000000 c 0.000000000000000 0.000000000000000 15.647417010000000 Atomic positions (fractional): 1 Cs 0.11111111111111 0.22222222222222 0.08994312929827 132.905 > 1 2 Cs 0.44444444444444 0.22222222222222 0.08994312929827 132.905 > 1 3 Cs 0.77777777777778 0.22222222222222 0.08994312929827 132.905 > 1 4 Cs 0.11111111111111 0.55555555555556 0.08994312929827 132.905 > 1 5 Cs 0.44444444444444 0.55555555555556 0.08994312929827 132.905 > 1 6 Cs 0.77777777777778 0.55555555555556 0.08994312929827 132.905 > 1 7 Cs 0.11111111111111 0.88888888888889 0.08994312929827 132.905 > 1 8 Cs 0.44444444444444 0.88888888888889 0.08994312929827 132.905 > 1 9 Cs 0.77777777777778 0.88888888888889 0.08994312929827 132.905 > 1 10 Cs 0.11111111111111 0.22222222222222 0.42327646263161 132.905 > 1 11 Cs 0.44444444444444 0.22222222222222 0.42327646263161 132.905 > 1 12 Cs 0.77777777777778 0.22222222222222 0.42327646263161 132.905 > 1 13 Cs 0.11111111111111 0.55555555555556 0.42327646263161 132.905 > 1 14 Cs 0.44444444444444 0.55555555555556 0.42327646263161 132.905 > 1 15 Cs 0.77777777777778 0.55555555555556 0.42327646263161 132.905 > 1 16 Cs 0.11111111111111 0.88888888888889 0.42327646263161 132.905 > 1 17 Cs 0.44444444444444 0.88888888888889 0.42327646263161 132.905 > 1 18 Cs 0.77777777777778 0.88888888888889 0.42327646263161 132.905 > 1 19 Cs 0.11111111111111 0.22222222222222 0.75660979596494 132.905 > 1 20 Cs 0.44444444444444 0.22222222222222 0.75660979596494 132.905 > 1 21 Cs 0.77777777777778 0.22222222222222 0.75660979596494 132.905 > 1 22 Cs 0.11111111111111 0.55555555555556 0.75660979596494 132.905 > 1 23 Cs 0.44444444444444 0.55555555555556 0.75660979596494 132.905 > 1 24 Cs 0.77777777777778 0.55555555555556 0.75660979596494 132.905 > 1 25 Cs 0.11111111111111 0.88888888888889 0.75660979596494 132.905 > 1 26 Cs 0.44444444444444 0.88888888888889 0.75660979596494 132.905 > 1 27 Cs 0.77777777777778 0.88888888888889 0.75660979596494 132.905 > 1 28 Cs 0.22222222222222 0.11111111111111 0.24339020403506 132.905 > 28 29 Cs 0.55555555555556 0.11111111111111 0.24339020403506 132.905 > 28 30 Cs 0.88888888888889 0.11111111111111 0.24339020403506 132.905 > 28 31 Cs 0.22222222222222 0.44444444444444 0.24339020403506 132.905 > 28 32 Cs 0.55555555555556 0.44444444444444 0.24339020403506 132.905 > 28 33 Cs 0.88888888888889 0.44444444444444 0.24339020403506 132.905 > 28 34 Cs 0.22222222222222 0.77777777777778 0.24339020403506 132.905 > 28 35 Cs 0.55555555555556 0.77777777777778 0.24339020403506 132.905 > 28 36 Cs 0.88888888888889 0.77777777777778 0.24339020403506 132.905 > 28 37 Cs 0.22222222222222 0.11111111111111 0.57672353736839 132.905 > 28 38 Cs 0.55555555555556 0.11111111111111 0.57672353736839 132.905 > 28 39 Cs 0.88888888888889 0.11111111111111 0.57672353736839 132.905 > 28 40 Cs 0.22222222222222 0.44444444444444 0.57672353736839 132.905 > 28 41 Cs 0.55555555555556 0.44444444444444 0.57672353736839 132.905 > 28 42 Cs 0.88888888888889 0.44444444444444 0.57672353736839 132.905 > 28 43 Cs 0.22222222222222 0.77777777777778 0.57672353736839 132.905 > 28 44 Cs 0.55555555555556 0.77777777777778 0.57672353736839 132.905 > 28 45 Cs 0.88888888888889 0.77777777777778 0.57672353736839 132.905 > 28 46 Cs 0.22222222222222 0.11111111111111 0.91005687070173 132.905 > 28 47 Cs 0.55555555555556 0.11111111111111 0.91005687070173 132.905 > 28 48 Cs 0.88888888888889 0.11111111111111 0.91005687070173 132.905 > 28 49 Cs 0.22222222222222 0.44444444444444 0.91005687070173 132.905 > 28 50 Cs 0.55555555555556 0.44444444444444 0.91005687070173 132.905 > 28 51 Cs 0.88888888888889 0.44444444444444 0.91005687070173 132.905 > 28 52 Cs 0.22222222222222 0.77777777777778 0.91005687070173 132.905 > 28 53 Cs 0.55555555555556 0.77777777777778 0.91005687070173 132.905 > 28 54 Cs 0.88888888888889 0.77777777777778 0.91005687070173 132.905 > 28 55 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 55 56 Pt 0.33333333333333 0.00000000000000 0.00000000000000 195.084 > 55 57 Pt 0.66666666666667 0.00000000000000 0.00000000000000 195.084 > 55 58 Pt 0.00000000000000 0.33333333333333 0.00000000000000 195.084 > 55 59 Pt 0.33333333333333 0.33333333333333 0.00000000000000 195.084 > 55 60 Pt 0.66666666666667 0.33333333333333 0.00000000000000 195.084 > 55 61 Pt 0.00000000000000 0.66666666666667 0.00000000000000 195.084 > 55 62 Pt 0.33333333333333 0.66666666666667 0.00000000000000 195.084 > 55 63 Pt 0.66666666666667 0.66666666666667 0.00000000000000 195.084 > 55 64 Pt 0.00000000000000 0.00000000000000 0.33333333333333 195.084 > 55 65 Pt 0.33333333333333 0.00000000000000 0.33333333333333 195.084 > 55 66 Pt 0.66666666666667 0.00000000000000 0.33333333333333 195.084 > 55 67 Pt 0.00000000000000 0.33333333333333 0.33333333333333 195.084 > 55 68 Pt 0.33333333333333 0.33333333333333 0.33333333333333 195.084 > 55 69 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 55 70 Pt 0.00000000000000 0.66666666666667 0.33333333333333 195.084 > 55 71 Pt 0.33333333333333 0.66666666666667 0.33333333333333 195.084 > 55 72 Pt 0.66666666666667 0.66666666666667 0.33333333333333 195.084 > 55 73 Pt 0.00000000000000 0.00000000000000 0.66666666666667 195.084 > 55 74 Pt 0.33333333333333 0.00000000000000 0.66666666666667 195.084 > 55 75 Pt 0.66666666666667 0.00000000000000 0.66666666666667 195.084 > 55 76 Pt 0.00000000000000 0.33333333333333 0.66666666666667 195.084 > 55 77 Pt 0.33333333333333 0.33333333333333 0.66666666666667 195.084 > 55 78 Pt 0.66666666666667 0.33333333333333 0.66666666666667 195.084 > 55 79 Pt 0.00000000000000 0.66666666666667 0.66666666666667 195.084 > 55 80 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 55 81 Pt 0.66666666666667 0.66666666666667 0.66666666666667 195.084 > 55 82 C 0.00000000000000 0.00000000000000 0.12599523458003 12.011 > 82 83 C 0.33333333333333 0.00000000000000 0.12599523458003 12.011 > 82 84 C 0.66666666666667 0.00000000000000 0.12599523458003 12.011 > 82 85 C 0.00000000000000 0.33333333333333 0.12599523458003 12.011 > 82 86 C 0.33333333333333 0.33333333333333 0.12599523458003 12.011 > 82 87 C 0.66666666666667 0.33333333333333 0.12599523458003 12.011 > 82 88 C 0.00000000000000 0.66666666666667 0.12599523458003 12.011 > 82 89 C 0.33333333333333 0.66666666666667 0.12599523458003 12.011 > 82 90 C 0.66666666666667 0.66666666666667 0.12599523458003 12.011 > 82 91 C 0.00000000000000 0.00000000000000 0.45932856791336 12.011 > 82 92 C 0.33333333333333 0.00000000000000 0.45932856791336 12.011 > 82 93 C 0.66666666666667 0.00000000000000 0.45932856791336 12.011 > 82 94 C 0.00000000000000 0.33333333333333 0.45932856791336 12.011 > 82 95 C 0.33333333333333 0.33333333333333 0.45932856791336 12.011 > 82 96 C 0.66666666666667 0.33333333333333 0.45932856791336 12.011 > 82 97 C 0.00000000000000 0.66666666666667 0.45932856791336 12.011 > 82 98 C 0.33333333333333 0.66666666666667 0.45932856791336 12.011 > 82 99 C 0.66666666666667 0.66666666666667 0.45932856791336 12.011 > 82 100 C 0.00000000000000 0.00000000000000 0.79266190124670 12.011 > 82 101 C 0.33333333333333 0.00000000000000 0.79266190124670 12.011 > 82 102 C 0.66666666666667 0.00000000000000 0.79266190124670 12.011 > 82 103 C 0.00000000000000 0.33333333333333 0.79266190124670 12.011 > 82 104 C 0.33333333333333 0.33333333333333 0.79266190124670 12.011 > 82 105 C 0.66666666666667 0.33333333333333 0.79266190124670 12.011 > 82 106 C 0.00000000000000 0.66666666666667 0.79266190124670 12.011 > 82 107 C 0.33333333333333 0.66666666666667 0.79266190124670 12.011 > 82 108 C 0.66666666666667 0.66666666666667 0.79266190124670 12.011 > 82 109 C 0.00000000000000 0.00000000000000 0.20733809875330 12.011 > 109 110 C 0.33333333333333 0.00000000000000 0.20733809875330 12.011 > 109 111 C 0.66666666666667 0.00000000000000 0.20733809875330 12.011 > 109 112 C 0.00000000000000 0.33333333333333 0.20733809875330 12.011 > 109 113 C 0.33333333333333 0.33333333333333 0.20733809875330 12.011 > 109 114 C 0.66666666666667 0.33333333333333 0.20733809875330 12.011 > 109 115 C 0.00000000000000 0.66666666666667 0.20733809875330 12.011 > 109 116 C 0.33333333333333 0.66666666666667 0.20733809875330 12.011 > 109 117 C 0.66666666666667 0.66666666666667 0.20733809875330 12.011 > 109 118 C 0.00000000000000 0.00000000000000 0.54067143208664 12.011 > 109 119 C 0.33333333333333 0.00000000000000 0.54067143208664 12.011 > 109 120 C 0.66666666666667 0.00000000000000 0.54067143208664 12.011 > 109 121 C 0.00000000000000 0.33333333333333 0.54067143208664 12.011 > 109 122 C 0.33333333333333 0.33333333333333 0.54067143208664 12.011 > 109 123 C 0.66666666666667 0.33333333333333 0.54067143208664 12.011 > 109 124 C 0.00000000000000 0.66666666666667 0.54067143208664 12.011 > 109 125 C 0.33333333333333 0.66666666666667 0.54067143208664 12.011 > 109 126 C 0.66666666666667 0.66666666666667 0.54067143208664 12.011 > 109 127 C 0.00000000000000 0.00000000000000 0.87400476541997 12.011 > 109 128 C 0.33333333333333 0.00000000000000 0.87400476541997 12.011 > 109 129 C 0.66666666666667 0.00000000000000 0.87400476541997 12.011 > 109 130 C 0.00000000000000 0.33333333333333 0.87400476541997 12.011 > 109 131 C 0.33333333333333 0.33333333333333 0.87400476541997 12.011 > 109 132 C 0.66666666666667 0.33333333333333 0.87400476541997 12.011 > 109 133 C 0.00000000000000 0.66666666666667 0.87400476541997 12.011 > 109 134 C 0.33333333333333 0.66666666666667 0.87400476541997 12.011 > 109 135 C 0.66666666666667 0.66666666666667 0.87400476541997 12.011 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0766465 0.0000000 0.0000000 0.0000000 4.0766465 0.0000000 0.0000000 0.0000000 22.3987581 -------------------------- Born effective charges -------------------------- 1 Cs 1.4007148 -0.0000000 0.0000000 0.0000000 1.4007148 0.0000000 0.0000000 0.0000000 1.3174035 2 Cs 1.4007148 -0.0000000 0.0000000 0.0000000 1.4007148 0.0000000 0.0000000 0.0000000 1.3174035 3 Pt -1.3508157 0.0000000 0.0000000 0.0000000 -1.3508157 0.0000000 0.0000000 0.0000000 -4.7458717 4 C -0.7253070 0.0000000 0.0000000 0.0000000 -0.7253070 0.0000000 0.0000000 0.0000000 1.0555324 5 C -0.7253070 0.0000000 0.0000000 0.0000000 -0.7253070 0.0000000 0.0000000 0.0000000 1.0555324 ---------------------------------------------------------------------------- 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 ... [ 10 10 10 ] 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: 0.80, Number of G-points: 315, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.088 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 12.707 ( 0.000 0.000 0.000) 0.000 12.707 ( 0.000 0.000 0.000) 0.000 16.923 ( 0.000 0.000 0.000) 0.000 53.939 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.196 ( 7.892 4.556 0.700) 9.139 0.210 ( 9.072 5.238 3.096) 10.924 0.499 ( 20.936 12.087 -1.625) 24.229 0.880 ( -0.158 -0.091 -1.103) 1.118 1.514 ( -1.523 -0.880 0.024) 1.759 2.022 ( -4.718 -2.724 -2.039) 5.817 2.075 ( -1.065 -0.615 0.958) 1.559 2.442 ( 2.903 1.676 1.318) 3.602 3.097 ( -1.464 -0.845 0.256) 1.709 10.294 ( -0.086 -0.050 0.341) 0.356 10.557 ( -1.255 -0.725 -0.616) 1.575 12.705 ( -0.102 -0.059 -0.184) 0.218 12.707 ( -0.009 -0.005 0.316) 0.317 16.924 ( 0.121 0.070 0.008) 0.140 53.940 ( 0.063 0.036 0.004) 0.073 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 6.265 3.617 1.010) 7.304 0.437 ( 9.911 5.722 2.614) 11.738 0.876 ( 0.463 0.267 -1.446) 1.542 1.001 ( 20.458 11.812 -2.399) 23.745 1.462 ( -2.671 -1.542 0.062) 3.085 1.892 ( -5.845 -3.375 -2.537) 7.211 2.037 ( -2.078 -1.200 1.664) 2.920 2.507 ( 2.289 1.322 1.376) 2.980 3.038 ( -3.669 -2.118 0.736) 4.300 10.292 ( -0.019 -0.011 0.401) 0.401 10.518 ( -1.898 -1.096 -1.185) 2.491 12.702 ( -0.151 -0.087 -0.230) 0.289 12.706 ( 0.009 0.005 0.584) 0.584 16.928 ( 0.163 0.094 0.010) 0.189 53.942 ( 0.111 0.064 0.025) 0.130 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 3.396 1.961 1.366) 4.152 0.677 ( 9.945 5.742 2.046) 11.665 0.900 ( 1.790 1.034 -2.761) 3.449 1.360 ( -1.253 -0.723 1.843) 2.343 1.511 ( 17.245 9.956 -3.496) 20.217 1.750 ( -5.931 -3.424 -2.320) 7.231 1.982 ( -2.288 -1.321 1.759) 3.174 2.546 ( 0.993 0.573 1.068) 1.567 2.914 ( -6.860 -3.961 1.433) 8.050 10.294 ( 0.130 0.075 0.213) 0.260 10.473 ( -1.729 -0.998 -1.418) 2.449 12.699 ( -0.132 -0.076 -0.147) 0.212 12.707 ( 0.035 0.020 0.670) 0.671 16.931 ( 0.123 0.071 0.006) 0.142 53.945 ( 0.122 0.070 0.048) 0.149 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.844 0.487 1.013) 1.406 0.893 ( 7.565 4.368 1.359) 8.840 0.960 ( 2.949 1.703 -2.584) 4.275 1.281 ( -3.530 -2.038 1.536) 4.355 1.616 ( -4.966 -2.867 -1.590) 5.950 1.876 ( 4.453 2.571 -0.065) 5.143 2.003 ( 11.239 6.489 -1.665) 13.084 2.559 ( 0.198 0.114 0.590) 0.633 2.707 ( -10.394 -6.001 2.090) 12.182 10.297 ( 0.154 0.089 0.038) 0.181 10.440 ( -0.983 -0.568 -0.992) 1.508 12.696 ( -0.072 -0.041 -0.049) 0.096 12.708 ( 0.033 0.019 0.456) 0.458 16.934 ( 0.056 0.032 0.002) 0.064 53.947 ( 0.081 0.047 0.041) 0.102 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 0.002 0.001 0.000) 0.002 0.995 ( 0.007 0.004 -0.000) 0.008 1.007 ( -0.000 -0.000 0.001) 0.001 1.228 ( 0.000 0.000 -0.001) 0.001 1.546 ( 0.001 0.000 0.000) 0.001 1.883 ( 0.003 0.002 0.000) 0.004 2.280 ( -0.029 -0.016 0.007) 0.034 2.485 ( 0.036 0.021 -0.007) 0.042 2.561 ( 0.000 0.000 0.000) 0.001 10.300 ( 0.001 0.001 -0.000) 0.001 10.428 ( 0.004 0.002 0.000) 0.005 12.695 ( 0.000 0.000 0.000) 0.000 12.708 ( 0.000 0.000 -0.000) 0.000 16.934 ( 0.000 0.000 -0.000) 0.000 53.948 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 4.008 6.942 0.000) 8.016 0.429 ( 6.342 10.984 0.000) 12.684 0.853 ( 11.600 20.092 0.000) 23.200 0.878 ( 0.043 0.074 0.000) 0.085 1.479 ( -1.419 -2.458 0.000) 2.838 1.940 ( -2.908 -5.037 0.000) 5.816 2.043 ( -1.184 -2.050 0.000) 2.367 2.488 ( 1.279 2.215 0.000) 2.558 3.060 ( -1.679 -2.909 0.000) 3.359 10.293 ( 0.001 0.002 0.000) 0.002 10.529 ( -1.069 -1.851 0.000) 2.137 12.703 ( -0.074 -0.128 0.000) 0.148 12.706 ( -0.007 -0.012 0.000) 0.014 16.927 ( 0.092 0.160 0.000) 0.185 53.941 ( 0.059 0.102 0.000) 0.117 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 4.655 3.493 0.769) 5.870 0.654 ( 5.343 12.207 1.142) 13.374 0.893 ( 0.959 1.887 -1.206) 2.436 1.279 ( 13.792 13.113 -0.537) 19.039 1.425 ( -0.343 -0.677 -0.575) 0.952 1.824 ( -5.029 -3.146 -1.619) 6.149 1.994 ( -1.523 -2.661 1.234) 3.305 2.521 ( 1.204 -0.242 0.689) 1.408 2.970 ( -4.220 -4.491 0.621) 6.194 10.295 ( 0.056 0.311 0.166) 0.357 10.487 ( -1.406 -1.817 -0.765) 2.422 12.700 ( -0.120 -0.071 -0.141) 0.198 12.706 ( 0.032 -0.016 0.404) 0.405 16.930 ( 0.108 0.115 0.004) 0.158 53.944 ( 0.094 0.114 0.022) 0.149 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 2.078 0.698 1.011) 2.414 0.852 ( 4.396 7.458 0.083) 8.658 0.972 ( 2.314 8.494 -0.927) 8.852 1.312 ( -2.960 -3.257 1.389) 4.615 1.682 ( -2.067 -0.129 -1.571) 2.600 1.761 ( 11.942 10.205 -2.720) 15.943 1.942 ( -0.632 -2.415 1.291) 2.810 2.526 ( 1.113 -2.641 0.806) 2.977 2.811 ( -7.571 -5.874 1.270) 9.667 10.301 ( 0.009 0.666 0.093) 0.673 10.447 ( -1.003 -1.464 -0.964) 2.020 12.698 ( -0.118 0.012 -0.105) 0.158 12.707 ( 0.060 -0.021 0.478) 0.482 16.933 ( 0.074 0.041 0.003) 0.084 53.946 ( 0.084 0.100 0.036) 0.135 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.643 -0.574 0.447) 0.971 0.961 ( 2.315 2.252 -0.756) 3.317 1.110 ( -1.028 11.858 -0.222) 11.905 1.231 ( -1.798 -2.612 1.369) 3.454 1.581 ( -4.015 -0.543 -0.954) 4.163 1.891 ( -0.808 -0.158 0.574) 1.004 2.152 ( 14.343 6.320 -2.358) 15.850 2.491 ( -1.825 -6.714 1.472) 7.112 2.607 ( -6.600 -3.022 0.734) 7.296 10.307 ( -0.273 0.833 0.022) 0.877 10.424 ( -0.121 -0.977 -0.441) 1.079 12.697 ( -0.084 0.081 -0.031) 0.121 12.708 ( 0.046 -0.037 0.209) 0.217 16.934 ( 0.035 -0.015 0.001) 0.038 53.948 ( 0.022 0.060 0.018) 0.066 ======================= Grid point 23 (11/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 1.224 2.120 0.000) 2.448 0.854 ( 3.365 5.828 0.000) 6.729 1.011 ( 5.999 10.390 0.000) 11.998 1.320 ( -2.151 -3.725 0.000) 4.301 1.643 ( 9.258 16.035 0.000) 18.516 1.757 ( -2.006 -3.475 0.000) 4.012 1.937 ( -1.534 -2.657 0.000) 3.068 2.496 ( -1.167 -2.021 0.000) 2.334 2.849 ( -4.196 -7.268 0.000) 8.392 10.305 ( 0.389 0.674 0.000) 0.778 10.448 ( -1.052 -1.822 0.000) 2.104 12.699 ( -0.016 -0.027 0.000) 0.031 12.706 ( -0.001 -0.002 0.000) 0.003 16.932 ( 0.039 0.068 0.000) 0.078 53.946 ( 0.073 0.127 0.000) 0.146 ======================= Grid point 24 (12/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.488 -0.287 0.290) 0.636 0.951 ( 2.551 4.052 -0.573) 4.822 1.230 ( -1.419 0.446 -4.279) 4.530 1.246 ( 2.481 10.156 5.386) 11.760 1.668 ( -5.390 -0.435 -0.937) 5.488 1.880 ( 1.295 -3.756 0.543) 4.010 1.990 ( 10.676 10.801 -1.350) 15.247 2.444 ( -0.758 -4.941 0.725) 5.051 2.676 ( -6.217 -7.044 0.391) 9.404 10.321 ( 0.134 1.195 0.048) 1.203 10.415 ( -0.537 -1.560 -0.307) 1.678 12.699 ( -0.059 0.100 -0.063) 0.132 12.706 ( 0.046 -0.056 0.173) 0.188 16.933 ( 0.024 -0.005 0.000) 0.025 53.949 ( 0.045 0.091 0.011) 0.102 ======================= Grid point 25 (13/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 0.459 -0.800 -0.000) 0.922 1.008 ( -1.288 2.230 -0.000) 2.575 1.176 ( 1.407 -2.438 0.000) 2.814 1.380 ( -7.287 12.613 -0.000) 14.567 1.590 ( -0.869 1.500 -0.000) 1.733 1.866 ( 1.699 -2.953 -0.000) 3.407 2.220 ( 0.311 -0.547 -0.000) 0.629 2.364 ( 1.964 -3.413 0.001) 3.938 2.557 ( 1.039 -1.805 -0.000) 2.083 10.330 ( -0.713 1.234 -0.000) 1.425 10.401 ( 0.662 -1.156 0.000) 1.332 12.699 ( -0.088 0.153 0.000) 0.177 12.706 ( 0.054 -0.093 0.000) 0.108 16.933 ( 0.019 -0.033 0.000) 0.038 53.949 ( -0.025 0.043 -0.000) 0.050 ======================= Grid point 35 (14/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -0.190 -0.329 0.000) 0.380 1.038 ( 2.347 4.065 0.000) 4.694 1.145 ( -2.379 -4.120 0.000) 4.758 1.524 ( 6.638 11.498 0.000) 13.277 1.657 ( -0.771 -1.335 0.000) 1.542 1.781 ( -3.058 -5.296 0.000) 6.115 2.193 ( 4.802 8.318 0.000) 9.604 2.342 ( -2.729 -4.726 0.000) 5.457 2.539 ( -2.893 -5.011 0.000) 5.786 10.348 ( 0.738 1.278 0.000) 1.476 10.384 ( -0.782 -1.354 0.000) 1.563 12.702 ( 0.064 0.111 0.000) 0.129 12.705 ( -0.048 -0.083 0.000) 0.096 16.933 ( -0.006 -0.011 0.000) 0.012 53.950 ( 0.022 0.037 0.000) 0.043 ======================= Grid point 109 (15/116) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.128 ( 0.000 -0.000 8.884) 8.884 0.128 ( 0.000 0.000 8.884) 8.884 0.821 ( -0.000 0.000 14.911) 14.911 1.530 ( -0.000 -0.000 0.855) 0.855 2.054 ( 0.000 -0.000 -3.473) 3.473 2.054 ( -0.000 0.000 -3.473) 3.473 2.200 ( -0.000 0.000 81.493) 81.493 2.406 ( 0.000 -0.000 0.743) 0.743 2.406 ( 0.000 0.000 0.743) 0.743 9.576 ( 0.000 0.000 -62.194) 62.194 9.576 ( 0.000 -0.000 -62.194) 62.194 13.210 ( 0.000 0.000 40.489) 40.489 13.210 ( 0.000 0.000 40.489) 40.489 17.332 ( 0.000 -0.000 30.107) 30.107 54.035 ( 0.000 -0.000 9.626) 9.626 ======================= Grid point 110 (16/116) ======================= q-point: ( 0.10 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( 8.056 4.651 6.111) 11.130 0.475 ( 19.455 11.232 -0.284) 22.466 0.797 ( -0.975 -0.563 15.489) 15.530 1.509 ( -1.733 -1.001 0.626) 2.097 1.960 ( -5.167 -2.983 -4.381) 7.402 2.026 ( -3.576 -2.064 14.109) 14.701 2.171 ( -0.082 -0.047 68.393) 68.393 2.464 ( 2.884 1.665 0.984) 3.473 2.558 ( 9.164 5.291 -9.850) 14.456 9.579 ( -0.012 -0.007 -62.119) 62.119 9.604 ( 1.867 1.078 -65.934) 65.970 13.208 ( -0.136 -0.079 40.509) 40.509 13.217 ( 0.380 0.220 40.298) 40.301 17.315 ( -1.146 -0.662 31.745) 31.773 54.034 ( -0.064 -0.037 9.462) 9.462 ======================= Grid point 111 (17/116) ======================= q-point: ( 0.20 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 8.966 5.177 4.253) 11.193 0.787 ( 1.957 1.130 8.538) 8.832 0.962 ( 19.317 11.153 -0.388) 22.309 1.451 ( -2.993 -1.728 0.248) 3.465 1.828 ( -5.684 -3.282 -4.158) 7.770 1.946 ( -2.878 -1.662 26.650) 26.856 2.172 ( -0.160 -0.092 60.946) 60.946 2.524 ( 1.976 1.141 0.427) 2.321 2.724 ( 4.068 2.349 -15.513) 16.208 9.576 ( -0.189 -0.109 -62.273) 62.273 9.639 ( 0.904 0.522 -68.297) 68.305 13.204 ( -0.115 -0.066 40.533) 40.533 13.225 ( 0.303 0.175 40.317) 40.319 17.289 ( -0.940 -0.543 33.065) 33.082 54.032 ( -0.085 -0.049 9.040) 9.041 ======================= Grid point 112 (18/116) ======================= q-point: ( 0.30 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 8.881 5.127 2.348) 10.520 0.844 ( 2.944 1.700 3.403) 4.810 1.366 ( -2.616 -1.510 0.853) 3.138 1.431 ( 17.975 10.378 -4.262) 21.189 1.694 ( -5.366 -3.098 -3.454) 7.094 1.887 ( -2.077 -1.199 27.688) 27.792 2.160 ( -0.818 -0.472 62.833) 62.840 2.555 ( 0.638 0.368 -0.109) 0.744 2.746 ( -2.136 -1.233 -11.899) 12.152 9.572 ( -0.137 -0.079 -62.620) 62.621 9.650 ( 0.146 0.084 -67.213) 67.213 13.202 ( -0.069 -0.040 40.538) 40.538 13.230 ( 0.104 0.060 40.583) 40.583 17.272 ( -0.509 -0.294 32.992) 32.997 54.030 ( -0.081 -0.047 8.525) 8.525 ======================= Grid point 113 (19/116) ======================= q-point: ( 0.40 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 6.163 3.558 0.032) 7.116 0.917 ( 2.838 1.638 -1.136) 3.468 1.281 ( -3.496 -2.018 0.207) 4.042 1.581 ( -3.735 -2.157 -1.992) 4.751 1.818 ( 4.969 2.869 15.716) 16.731 1.889 ( 10.639 6.142 3.614) 12.805 2.136 ( -1.074 -0.620 67.653) 67.664 2.559 ( -0.234 -0.135 -0.631) 0.687 2.628 ( -7.597 -4.386 -7.244) 11.377 9.571 ( 0.003 0.002 -62.945) 62.945 9.654 ( 0.296 0.171 -65.573) 65.574 13.201 ( -0.030 -0.017 40.531) 40.531 13.230 ( -0.077 -0.044 40.807) 40.807 17.263 ( -0.218 -0.126 32.656) 32.657 54.028 ( -0.069 -0.040 8.094) 8.094 ======================= Grid point 114 (20/116) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.350 0.202 -2.896) 2.924 0.964 ( -1.427 -0.824 -2.554) 3.039 1.220 ( -1.044 -0.603 -0.255) 1.232 1.549 ( 1.605 0.927 0.356) 1.887 1.827 ( 0.355 0.205 20.106) 20.110 2.112 ( -0.897 -0.518 72.775) 72.782 2.196 ( 6.491 3.747 -5.986) 9.592 2.422 ( -5.697 -3.289 -5.191) 8.379 2.549 ( -0.505 -0.292 -1.246) 1.376 9.571 ( 0.009 0.005 -63.048) 63.048 9.665 ( 0.625 0.361 -64.614) 64.618 13.201 ( 0.021 0.012 40.536) 40.536 13.227 ( -0.175 -0.101 40.920) 40.921 17.261 ( 0.001 0.001 32.520) 32.520 54.027 ( -0.036 -0.021 7.900) 7.900 ======================= Grid point 116 (21/116) ======================= q-point: (-0.40 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -7.745 -4.471 -3.202) 9.499 0.924 ( -3.079 -1.778 -0.572) 3.601 1.243 ( 2.560 1.478 -2.263) 3.723 1.643 ( 5.539 3.198 1.470) 6.563 1.847 ( 0.412 0.238 12.473) 12.482 1.987 ( -14.663 -8.466 -1.075) 16.966 2.095 ( -0.481 -0.278 79.134) 79.136 2.536 ( -0.671 -0.387 -1.913) 2.064 2.555 ( 8.555 4.939 -10.226) 14.218 9.570 ( -0.108 -0.063 -62.928) 62.928 9.680 ( 0.535 0.309 -64.842) 64.845 13.202 ( 0.096 0.055 40.553) 40.553 13.223 ( -0.169 -0.098 40.908) 40.908 17.263 ( 0.218 0.126 32.667) 32.668 54.027 ( 0.028 0.016 8.029) 8.029 ======================= Grid point 117 (22/116) ======================= q-point: (-0.30 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -9.765 -5.638 -2.387) 11.526 0.839 ( -3.575 -2.064 3.453) 5.382 1.305 ( 0.962 0.555 -3.345) 3.525 1.564 ( -16.069 -9.278 2.710) 18.752 1.786 ( 6.086 3.514 1.568) 7.200 1.911 ( 1.953 1.127 1.558) 2.740 2.091 ( 0.166 0.096 85.248) 85.248 2.513 ( -1.288 -0.744 -2.408) 2.831 2.707 ( 3.750 2.165 -12.593) 13.316 9.567 ( -0.124 -0.072 -62.727) 62.727 9.686 ( -0.165 -0.095 -66.284) 66.284 13.205 ( 0.155 0.089 40.558) 40.558 13.220 ( -0.122 -0.070 40.733) 40.733 17.272 ( 0.507 0.293 33.007) 33.012 54.028 ( 0.099 0.057 8.448) 8.449 ======================= Grid point 118 (23/116) ======================= q-point: (-0.20 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( -9.564 -5.522 -0.933) 11.083 0.764 ( -2.912 -1.681 7.840) 8.530 1.043 ( -18.108 -10.455 3.129) 21.142 1.451 ( 2.410 1.392 -0.292) 2.798 1.926 ( 5.485 3.167 1.056) 6.421 1.955 ( 1.564 0.903 -5.343) 5.640 2.107 ( 1.198 0.691 88.268) 88.279 2.471 ( -2.228 -1.287 -2.397) 3.517 2.723 ( -2.556 -1.476 -13.709) 14.023 9.566 ( 0.065 0.037 -62.546) 62.546 9.667 ( -1.499 -0.865 -67.668) 67.690 13.209 ( 0.135 0.078 40.533) 40.534 13.217 ( -0.144 -0.083 40.439) 40.439 17.289 ( 0.940 0.542 33.077) 33.095 54.031 ( 0.125 0.072 9.000) 9.001 ======================= Grid point 119 (24/116) ======================= q-point: (-0.10 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.186 ( -7.374 -4.258 2.420) 8.852 0.521 ( -18.544 -10.706 2.502) 21.558 0.805 ( -0.252 -0.145 15.373) 15.376 1.508 ( 1.834 1.059 0.369) 2.150 1.993 ( 2.028 1.171 -4.625) 5.184 2.036 ( 3.261 1.883 -0.679) 3.826 2.149 ( 2.302 1.329 83.413) 83.456 2.416 ( -1.968 -1.136 -1.298) 2.617 2.584 ( -8.669 -5.005 -7.609) 12.574 9.570 ( 0.265 0.153 -62.371) 62.372 9.616 ( -2.476 -1.430 -65.651) 65.713 13.211 ( 0.030 0.018 40.500) 40.500 13.212 ( -0.185 -0.107 40.339) 40.339 17.315 ( 1.148 0.663 31.749) 31.777 54.034 ( 0.082 0.047 9.455) 9.455 ======================= Grid point 121 (25/116) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 9.497 7.785 2.001) 12.442 0.754 ( 4.144 4.912 5.980) 8.778 0.886 ( 5.443 16.678 5.985) 18.537 1.468 ( -1.528 -2.809 -0.027) 3.198 1.907 ( -5.597 -2.532 -2.594) 6.669 1.971 ( -2.113 -2.797 13.290) 13.745 2.145 ( 1.623 -2.037 71.649) 71.696 2.480 ( 3.170 0.995 -0.899) 3.441 2.699 ( 2.696 5.310 -14.090) 15.297 9.571 ( 0.331 -0.337 -62.479) 62.481 9.645 ( 0.045 2.038 -67.751) 67.782 13.207 ( -0.206 -0.018 40.528) 40.528 13.220 ( 0.399 0.089 40.321) 40.323 17.295 ( -0.611 -1.061 32.902) 32.924 54.032 ( -0.035 -0.115 9.155) 9.156 ======================= Grid point 122 (26/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 7.644 8.374 2.108) 11.533 0.834 ( 2.381 3.973 4.123) 6.201 1.254 ( 13.266 14.744 -1.156) 19.867 1.404 ( -2.117 -1.727 -0.462) 2.771 1.777 ( -6.019 -2.029 -0.965) 6.425 1.909 ( -2.120 -1.734 20.068) 20.254 2.148 ( 0.847 -1.839 66.861) 66.892 2.525 ( 1.787 -0.887 -0.240) 2.009 2.756 ( 0.137 -0.121 -13.372) 13.374 9.573 ( 0.092 -0.039 -62.613) 62.613 9.655 ( -0.386 0.714 -67.493) 67.498 13.204 ( -0.124 0.015 40.554) 40.555 13.227 ( 0.290 -0.056 40.500) 40.501 17.276 ( -0.490 -0.576 33.096) 33.105 54.030 ( -0.043 -0.099 8.689) 8.690 ======================= Grid point 123 (27/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 5.289 4.763 0.795) 7.162 0.940 ( 2.307 8.295 -1.290) 8.706 1.314 ( -2.573 -2.658 0.663) 3.758 1.629 ( 0.249 1.750 -2.401) 2.981 1.699 ( 9.169 9.199 -2.787) 13.284 1.861 ( -1.495 -1.143 21.662) 21.744 2.137 ( -0.114 -1.482 68.421) 68.437 2.531 ( 1.040 -2.701 -0.311) 2.911 2.697 ( -4.405 -3.697 -9.114) 10.776 9.575 ( -0.091 0.418 -62.869) 62.870 9.652 ( -0.159 0.071 -66.043) 66.043 13.203 ( -0.087 0.085 40.551) 40.552 13.229 ( 0.115 -0.172 40.717) 40.718 17.265 ( -0.261 -0.288 32.775) 32.777 54.029 ( -0.046 -0.068 8.224) 8.224 ======================= Grid point 124 (28/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 2.114 1.595 -2.069) 3.361 1.045 ( -0.891 6.604 -4.757) 8.187 1.254 ( -2.763 0.845 1.652) 3.328 1.553 ( -2.185 -0.578 0.676) 2.359 1.836 ( -0.582 0.168 18.852) 18.862 2.054 ( 13.362 7.628 -6.031) 16.526 2.117 ( -0.414 -0.921 72.675) 72.682 2.484 ( -4.321 -6.574 -2.319) 8.202 2.560 ( -3.143 -2.265 -3.690) 5.351 9.577 ( -0.285 0.646 -63.097) 63.101 9.655 ( 0.513 -0.100 -64.800) 64.802 13.202 ( -0.077 0.153 40.546) 40.546 13.227 ( -0.031 -0.228 40.854) 40.855 17.261 ( -0.058 -0.128 32.530) 32.530 54.027 ( -0.042 -0.033 7.919) 7.919 ======================= Grid point 125 (29/116) ======================= q-point: (-0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -3.453 -1.076 -2.099) 4.182 1.033 ( -6.280 3.939 -5.937) 9.498 1.229 ( -0.726 1.703 0.250) 1.868 1.583 ( 3.942 2.229 3.551) 5.755 1.845 ( 0.840 1.064 11.281) 11.362 2.096 ( -0.622 -1.188 73.952) 73.964 2.143 ( -10.419 -6.766 2.324) 12.638 2.417 ( 7.697 1.045 -5.978) 9.802 2.550 ( 1.493 1.001 -3.341) 3.793 9.577 ( -0.440 0.497 -63.103) 63.106 9.667 ( 0.876 -0.196 -64.455) 64.461 13.203 ( -0.045 0.182 40.554) 40.555 13.224 ( -0.088 -0.182 40.897) 40.898 17.261 ( 0.142 -0.013 32.534) 32.534 54.027 ( -0.008 0.007 7.889) 7.890 ======================= Grid point 126 (30/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -9.499 -0.549 -1.574) 9.645 0.926 ( -7.508 1.624 -1.624) 7.852 1.275 ( 2.974 1.577 -2.173) 4.007 1.685 ( 1.992 -0.401 4.696) 5.116 1.799 ( -13.592 -6.074 1.733) 14.988 1.883 ( 2.055 0.525 0.209) 2.131 2.090 ( 0.091 0.008 84.354) 84.354 2.499 ( 1.927 -1.611 -1.854) 3.122 2.657 ( 5.246 3.792 -10.366) 12.221 9.573 ( -0.437 0.253 -62.920) 62.922 9.678 ( 0.604 -0.497 -65.334) 65.338 13.205 ( 0.029 0.113 40.571) 40.571 13.221 ( -0.085 -0.007 40.813) 40.813 17.265 ( 0.380 0.081 32.785) 32.787 54.028 ( 0.057 0.046 8.165) 8.166 ======================= Grid point 127 (31/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -12.586 1.509 -0.677) 12.694 0.824 ( -4.823 0.383 4.045) 6.306 1.269 ( -12.611 -3.736 -1.059) 13.196 1.432 ( -3.429 -2.769 1.041) 4.528 1.829 ( 5.737 -0.161 6.174) 8.429 1.925 ( 2.284 -0.164 -3.380) 4.082 2.105 ( 0.720 1.708 83.647) 83.668 2.500 ( -0.762 0.104 -1.451) 1.642 2.742 ( 0.749 1.163 -13.300) 13.372 9.569 ( -0.206 0.222 -62.703) 62.703 9.674 ( -0.326 -0.928 -67.032) 67.039 13.206 ( 0.106 -0.054 40.569) 40.570 13.221 ( -0.131 0.214 40.573) 40.574 17.276 ( 0.742 0.136 33.104) 33.113 54.030 ( 0.114 0.059 8.653) 8.654 ======================= Grid point 132 (32/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 4.704 6.376 0.597) 7.946 0.962 ( 5.513 8.011 -3.272) 10.260 1.307 ( -0.145 -3.048 -0.377) 3.074 1.622 ( 6.073 15.553 -1.311) 16.748 1.727 ( -4.178 -2.552 6.440) 8.090 1.884 ( -1.363 -0.387 3.974) 4.219 2.109 ( 1.040 -1.645 78.682) 78.706 2.491 ( -0.219 -2.396 -0.383) 2.436 2.707 ( -1.485 -4.534 -10.283) 11.336 9.577 ( 0.366 0.419 -62.930) 62.933 9.663 ( -0.875 0.039 -65.841) 65.847 13.205 ( -0.040 0.079 40.587) 40.587 13.224 ( 0.186 -0.157 40.699) 40.700 17.266 ( -0.227 -0.392 32.827) 32.830 54.028 ( -0.006 -0.086 8.247) 8.247 ======================= Grid point 133 (33/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 2.714 3.807 -1.767) 4.998 1.100 ( 0.639 3.255 -7.529) 8.227 1.313 ( 1.264 5.209 2.890) 6.090 1.622 ( -5.648 -0.596 3.534) 6.689 1.804 ( 3.059 -2.142 3.928) 5.420 1.962 ( 6.467 11.566 2.469) 13.479 2.107 ( 0.375 -1.291 77.054) 77.065 2.451 ( -0.144 -4.714 0.150) 4.719 2.595 ( -4.387 -5.908 -6.803) 10.021 9.589 ( 0.107 0.901 -63.154) 63.161 9.649 ( -0.297 -0.410 -64.784) 64.786 13.206 ( -0.050 0.222 40.588) 40.589 13.224 ( 0.080 -0.281 40.772) 40.773 17.260 ( -0.109 -0.204 32.549) 32.550 54.028 ( -0.015 -0.043 7.919) 7.919 ======================= Grid point 134 (34/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -1.136 1.879 -3.309) 3.971 1.095 ( 0.298 -0.849 -6.747) 6.807 1.377 ( -7.061 9.163 -0.087) 11.569 1.555 ( 0.755 0.978 5.887) 6.015 1.815 ( 2.302 -2.975 3.724) 5.293 2.091 ( -0.123 -0.694 79.414) 79.417 2.190 ( 3.240 4.033 0.138) 5.175 2.352 ( -2.916 -4.652 -1.604) 5.720 2.510 ( 1.689 -2.433 -3.758) 4.785 9.595 ( -0.627 0.940 -63.335) 63.345 9.648 ( 0.719 -0.610 -64.168) 64.174 13.207 ( -0.119 0.279 40.589) 40.590 13.222 ( 0.049 -0.282 40.806) 40.807 17.258 ( 0.049 -0.084 32.445) 32.445 54.027 ( -0.013 -0.006 7.783) 7.783 ======================= Grid point 136 (35/116) ======================= q-point: (-0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -5.038 -0.152 -1.681) 5.313 1.095 ( -3.732 1.572 -8.489) 9.406 1.289 ( -5.368 3.248 1.390) 6.426 1.637 ( 3.773 2.804 8.796) 9.973 1.823 ( 1.678 -4.093 -3.996) 5.962 2.008 ( -13.348 -3.943 1.044) 13.957 2.089 ( 0.098 0.169 84.326) 84.326 2.423 ( 5.071 0.338 -1.281) 5.241 2.586 ( 6.226 1.623 -6.782) 9.348 9.588 ( -0.842 0.427 -63.209) 63.216 9.658 ( 0.906 -0.605 -64.520) 64.529 13.207 ( -0.144 0.106 40.593) 40.594 13.221 ( 0.082 -0.016 40.799) 40.800 17.260 ( 0.231 -0.009 32.552) 32.552 54.027 ( 0.023 0.025 7.901) 7.901 ======================= Grid point 144 (36/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 2.027 3.517 -3.842) 5.589 1.078 ( -1.620 -2.918 -5.990) 6.858 1.494 ( 6.131 9.172 0.542) 11.045 1.608 ( -1.120 -1.214 7.040) 7.231 1.728 ( -3.127 -4.590 -3.946) 6.813 2.087 ( 0.025 -0.288 84.508) 84.509 2.192 ( 3.589 9.516 0.058) 10.171 2.346 ( -0.937 -5.307 0.384) 5.403 2.475 ( -2.938 -4.541 -5.431) 7.665 9.609 ( 0.623 0.940 -63.482) 63.492 9.636 ( -0.630 -0.813 -63.961) 63.969 13.211 ( 0.112 0.256 40.639) 40.640 13.218 ( -0.091 -0.253 40.732) 40.733 17.257 ( -0.043 -0.075 32.416) 32.416 54.027 ( -0.000 -0.008 7.738) 7.738 ======================= Grid point 218 (37/116) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 0.000 0.000 12.714) 12.714 0.340 ( 0.000 -0.000 12.714) 12.714 1.033 ( -0.000 0.000 9.695) 9.695 1.541 ( -0.000 0.000 0.306) 0.306 1.956 ( 0.000 0.000 -6.704) 6.704 1.956 ( 0.000 -0.000 -6.704) 6.704 2.423 ( 0.000 -0.000 0.993) 0.993 2.423 ( -0.000 -0.000 0.993) 0.993 3.695 ( 0.000 0.000 68.876) 68.876 8.255 ( 0.000 0.000 -70.701) 70.701 8.255 ( 0.000 -0.000 -70.701) 70.701 13.967 ( 0.000 0.000 35.439) 35.439 13.967 ( 0.000 -0.000 35.439) 35.439 18.121 ( 0.000 0.000 49.606) 49.606 54.282 ( 0.000 0.000 15.193) 15.193 ======================= Grid point 219 (38/116) ======================= q-point: ( 0.10 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 6.270 3.620 11.156) 13.300 0.520 ( 14.281 8.245 5.370) 17.343 1.022 ( -0.643 -0.371 9.996) 10.023 1.511 ( -2.304 -1.330 -0.322) 2.680 1.854 ( -4.949 -2.857 -6.714) 8.817 2.008 ( 0.690 0.399 -3.387) 3.479 2.436 ( 3.073 1.774 -1.853) 4.003 2.479 ( 2.317 1.337 0.479) 2.717 3.690 ( -0.364 -0.210 69.137) 69.139 8.258 ( 0.423 0.244 -70.726) 70.728 8.258 ( -0.083 -0.048 -70.755) 70.755 13.965 ( -0.102 -0.059 35.494) 35.494 13.970 ( 0.214 0.123 35.333) 35.334 18.118 ( -0.276 -0.159 49.847) 49.848 54.276 ( -0.411 -0.237 14.922) 14.930 ======================= Grid point 220 (39/116) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 7.291 4.209 9.199) 12.470 0.853 ( 9.197 5.310 0.718) 10.644 1.055 ( 7.051 4.071 8.531) 11.792 1.441 ( -3.441 -1.987 -1.174) 4.143 1.733 ( -5.027 -2.902 -5.754) 8.173 2.002 ( -0.723 -0.418 0.468) 0.957 2.524 ( 1.362 0.787 -0.512) 1.655 2.530 ( 3.731 2.154 -5.054) 6.641 3.679 ( -0.517 -0.298 69.742) 69.745 8.251 ( -0.452 -0.261 -71.014) 71.016 8.272 ( 0.723 0.417 -70.473) 70.478 13.962 ( -0.117 -0.067 35.517) 35.517 13.976 ( 0.260 0.150 35.178) 35.179 18.109 ( -0.407 -0.235 50.351) 50.354 54.263 ( -0.637 -0.368 14.224) 14.243 ======================= Grid point 221 (40/116) ======================= q-point: ( 0.30 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 6.790 3.920 6.702) 10.314 0.919 ( 0.398 0.230 3.891) 3.918 1.342 ( -0.453 -0.261 -2.385) 2.441 1.397 ( 13.071 7.546 0.815) 15.115 1.621 ( -4.196 -2.422 -4.153) 6.381 1.981 ( -1.036 -0.598 2.712) 2.964 2.541 ( 0.129 0.074 -1.379) 1.387 2.579 ( -0.017 -0.010 -5.306) 5.306 3.667 ( -0.450 -0.260 70.364) 70.366 8.239 ( -0.499 -0.288 -71.498) 71.500 8.291 ( 0.916 0.529 -69.705) 69.713 13.960 ( -0.103 -0.060 35.483) 35.483 13.982 ( 0.176 0.102 35.079) 35.080 18.099 ( -0.370 -0.214 50.784) 50.785 54.248 ( -0.631 -0.364 13.370) 13.389 ======================= Grid point 222 (41/116) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 3.363 1.941 3.021) 4.920 0.929 ( 0.442 0.255 2.262) 2.318 1.264 ( -3.259 -1.881 -1.618) 4.096 1.547 ( -1.519 -0.877 -1.297) 2.182 1.770 ( 14.987 8.653 -3.297) 17.617 1.954 ( -1.163 -0.671 4.062) 4.278 2.517 ( -5.256 -3.035 -3.818) 7.170 2.533 ( -0.752 -0.434 -2.141) 2.311 3.659 ( -0.264 -0.153 70.796) 70.796 8.230 ( -0.238 -0.137 -71.992) 71.993 8.316 ( 1.081 0.624 -68.787) 68.799 13.958 ( -0.056 -0.032 35.431) 35.431 13.984 ( 0.033 0.019 35.088) 35.088 18.092 ( -0.212 -0.123 51.025) 51.026 54.235 ( -0.420 -0.242 12.680) 12.690 ======================= Grid point 223 (42/116) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -3.066 -1.770 -0.519) 3.578 0.935 ( -0.106 -0.061 0.694) 0.704 1.204 ( -1.423 -0.822 -1.224) 2.049 1.568 ( 3.304 1.908 1.943) 4.281 1.924 ( -1.039 -0.600 3.455) 3.658 2.084 ( 9.465 5.465 -3.936) 11.616 2.342 ( -7.924 -4.575 -2.487) 9.482 2.510 ( -1.088 -0.628 -2.922) 3.180 3.655 ( -0.034 -0.019 70.999) 70.999 8.228 ( 0.039 0.022 -72.175) 72.175 8.340 ( 0.851 0.491 -68.267) 68.274 13.957 ( 0.026 0.015 35.411) 35.411 13.983 ( -0.088 -0.051 35.182) 35.182 18.090 ( 0.006 0.003 51.101) 51.101 54.229 ( -0.058 -0.033 12.408) 12.408 ======================= Grid point 225 (43/116) ======================= q-point: (-0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -7.050 -4.070 -0.643) 8.166 0.921 ( -0.867 -0.501 1.197) 1.561 1.202 ( 1.176 0.679 -1.839) 2.286 1.681 ( 5.589 3.227 2.639) 6.972 1.901 ( -0.920 -0.531 1.888) 2.167 1.981 ( -13.586 -7.844 1.536) 15.762 2.386 ( 7.370 4.255 -6.279) 10.575 2.483 ( -1.171 -0.676 -3.633) 3.877 3.657 ( 0.225 0.130 70.936) 70.936 8.230 ( 0.134 0.078 -71.921) 71.922 8.351 ( 0.015 0.009 -68.483) 68.483 13.959 ( 0.111 0.064 35.425) 35.425 13.980 ( -0.158 -0.091 35.295) 35.296 18.093 ( 0.219 0.126 51.032) 51.032 54.233 ( 0.355 0.205 12.656) 12.663 ======================= Grid point 226 (44/116) ======================= q-point: (-0.30 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -7.941 -4.585 1.795) 9.343 0.903 ( -0.575 -0.332 3.621) 3.682 1.243 ( 1.243 0.718 -2.743) 3.096 1.620 ( -14.787 -8.537 3.354) 17.401 1.816 ( 5.443 3.143 1.590) 6.483 1.886 ( -0.586 -0.338 0.030) 0.678 2.453 ( -1.372 -0.792 -3.855) 4.168 2.523 ( 3.614 2.086 -5.706) 7.069 3.666 ( 0.464 0.268 70.529) 70.531 8.234 ( 0.154 0.089 -71.429) 71.429 8.339 ( -1.010 -0.583 -69.346) 69.356 13.962 ( 0.149 0.086 35.432) 35.432 13.976 ( -0.191 -0.111 35.368) 35.369 18.100 ( 0.367 0.212 50.792) 50.794 54.245 ( 0.660 0.381 13.341) 13.363 ======================= Grid point 227 (45/116) ======================= q-point: (-0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( -6.559 -3.787 5.930) 9.619 0.872 ( -3.985 -2.301 4.654) 6.545 1.129 ( -10.023 -5.787 5.394) 12.769 1.441 ( 1.036 0.598 -0.380) 1.256 1.876 ( -0.123 -0.071 -2.857) 2.860 1.931 ( 3.955 2.283 -0.730) 4.625 2.418 ( -1.413 -0.816 -2.912) 3.338 2.555 ( -0.765 -0.442 -3.620) 3.727 3.678 ( 0.556 0.321 69.831) 69.833 8.238 ( 0.264 0.153 -71.001) 71.002 8.307 ( -1.527 -0.882 -70.270) 70.292 13.965 ( 0.114 0.066 35.415) 35.416 13.971 ( -0.188 -0.108 35.406) 35.407 18.109 ( 0.400 0.231 50.356) 50.358 54.262 ( 0.701 0.405 14.209) 14.232 ======================= Grid point 228 (46/116) ======================= q-point: (-0.10 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -2.364 -1.365 10.959) 11.294 0.609 ( -14.907 -8.606 6.978) 18.573 1.027 ( -0.100 -0.058 9.824) 9.825 1.506 ( 2.789 1.610 -0.556) 3.269 1.891 ( 1.665 0.961 -5.637) 5.956 1.990 ( 0.639 0.369 -4.310) 4.373 2.397 ( -0.037 -0.021 -0.509) 0.511 2.499 ( -3.461 -1.998 -0.709) 4.059 3.690 ( 0.383 0.221 69.152) 69.154 8.246 ( 0.391 0.226 -70.774) 70.776 8.273 ( -1.177 -0.679 -70.672) 70.685 13.967 ( 0.030 0.017 35.406) 35.406 13.968 ( -0.110 -0.063 35.443) 35.443 18.118 ( 0.273 0.157 49.848) 49.849 54.276 ( 0.440 0.254 14.920) 14.929 ======================= Grid point 230 (47/116) ======================= q-point: ( 0.10 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 10.559 3.811 7.491) 13.496 0.813 ( 4.111 11.394 3.280) 12.549 1.049 ( 1.091 5.857 9.051) 10.836 1.454 ( -1.642 -3.526 -1.197) 4.069 1.821 ( -5.416 -0.216 -4.971) 7.354 1.982 ( 0.817 -2.897 -0.778) 3.109 2.447 ( 4.129 0.465 -2.275) 4.737 2.541 ( 0.658 2.723 -2.673) 3.872 3.682 ( -0.276 -0.534 69.598) 69.601 8.245 ( 0.253 -0.495 -70.874) 70.876 8.285 ( -0.399 1.589 -70.565) 70.584 13.964 ( -0.153 -0.022 35.488) 35.489 13.973 ( 0.259 0.111 35.291) 35.292 18.112 ( -0.228 -0.386 50.214) 50.216 54.267 ( -0.325 -0.651 14.433) 14.452 ======================= Grid point 231 (48/116) ======================= q-point: ( 0.20 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 8.417 5.185 5.943) 11.535 0.909 ( 1.217 0.661 3.522) 3.784 1.260 ( 9.735 12.089 2.177) 15.673 1.384 ( -2.742 -1.283 -1.198) 3.256 1.716 ( -6.325 0.958 -3.640) 7.360 1.965 ( 0.797 -2.966 1.767) 3.544 2.508 ( 2.414 -1.136 -1.506) 3.064 2.575 ( 0.803 0.547 -5.336) 5.424 3.671 ( -0.352 -0.464 70.199) 70.201 8.243 ( -0.045 -0.247 -71.110) 71.111 8.293 ( -0.220 1.264 -70.162) 70.174 13.962 ( -0.138 -0.002 35.492) 35.492 13.978 ( 0.253 0.038 35.152) 35.153 18.103 ( -0.307 -0.355 50.654) 50.656 54.253 ( -0.466 -0.627 13.660) 13.682 ======================= Grid point 232 (49/116) ======================= q-point: ( 0.30 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 4.044 2.744 4.360) 6.550 0.938 ( 1.303 2.414 1.165) 2.980 1.311 ( -2.477 -1.022 -0.584) 2.743 1.551 ( 3.859 3.644 -4.163) 6.746 1.671 ( 3.404 8.610 0.012) 9.259 1.949 ( 0.283 -2.062 3.335) 3.931 2.515 ( 0.639 -2.407 -1.299) 2.809 2.557 ( -2.134 -2.500 -5.156) 6.115 3.661 ( -0.268 -0.305 70.687) 70.688 8.239 ( -0.424 0.325 -71.572) 71.574 8.306 ( 0.531 0.646 -69.388) 69.393 13.960 ( -0.122 0.055 35.438) 35.439 13.982 ( 0.166 -0.086 35.093) 35.094 18.094 ( -0.236 -0.259 50.958) 50.959 54.239 ( -0.408 -0.467 12.895) 12.910 ======================= Grid point 233 (50/116) ======================= q-point: ( 0.40 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.775 -0.010 1.700) 1.868 0.979 ( -0.918 1.636 -1.580) 2.453 1.264 ( -4.020 2.623 -0.304) 4.810 1.552 ( 0.437 1.459 0.331) 1.559 1.899 ( 3.850 -1.539 0.317) 4.158 1.982 ( 7.230 8.089 -0.065) 10.849 2.426 ( -6.698 -5.424 -2.584) 8.998 2.505 ( 0.180 -2.245 -2.638) 3.469 3.656 ( -0.103 -0.139 70.970) 70.970 8.236 ( -0.475 0.669 -71.940) 71.944 8.325 ( 1.052 0.123 -68.710) 68.718 13.959 ( -0.083 0.124 35.389) 35.389 13.982 ( 0.060 -0.183 35.133) 35.133 18.090 ( -0.061 -0.132 51.097) 51.097 54.230 ( -0.171 -0.232 12.420) 12.423 ======================= Grid point 234 (51/116) ======================= q-point: (-0.50 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -3.925 -0.535 0.341) 3.976 0.946 ( -2.639 0.817 -2.021) 3.423 1.223 ( -2.733 2.390 -0.920) 3.745 1.629 ( 4.220 3.732 2.834) 6.306 1.885 ( 0.301 -3.567 1.699) 3.963 2.121 ( -7.472 -3.126 0.218) 8.102 2.300 ( 4.614 2.111 -4.741) 6.944 2.491 ( 0.101 -0.894 -3.220) 3.343 3.655 ( 0.117 0.008 71.033) 71.033 8.235 ( -0.339 0.626 -71.924) 71.928 8.341 ( 0.797 -0.414 -68.556) 68.562 13.959 ( -0.013 0.163 35.384) 35.384 13.981 ( -0.024 -0.195 35.227) 35.228 18.090 ( 0.155 -0.011 51.100) 51.100 54.229 ( 0.193 0.011 12.409) 12.410 ======================= Grid point 235 (52/116) ======================= q-point: (-0.40 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -9.578 1.363 0.424) 9.684 0.916 ( -1.352 0.094 1.260) 1.850 1.232 ( 0.944 2.124 -2.042) 3.094 1.725 ( -1.146 -2.324 1.686) 3.091 1.821 ( -3.965 -3.726 1.335) 5.602 1.881 ( -4.705 -1.863 2.049) 5.460 2.440 ( 3.855 1.076 -3.402) 5.253 2.501 ( 1.234 2.490 -5.715) 6.355 3.660 ( 0.373 0.118 70.812) 70.813 8.236 ( -0.181 0.398 -71.572) 71.574 8.340 ( -0.098 -0.989 -69.055) 69.062 13.961 ( 0.061 0.121 35.413) 35.413 13.978 ( -0.099 -0.106 35.299) 35.299 18.095 ( 0.346 0.068 50.963) 50.965 54.237 ( 0.569 0.184 12.873) 12.887 ======================= Grid point 236 (53/116) ======================= q-point: (-0.30 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -10.683 3.646 3.425) 11.796 0.900 ( -0.924 0.091 4.078) 4.182 1.250 ( -4.856 -0.106 -0.795) 4.922 1.460 ( -7.863 -6.053 2.321) 10.191 1.833 ( 1.476 -4.632 -1.715) 5.155 1.897 ( 3.292 4.058 1.095) 5.339 2.458 ( -1.345 1.602 -2.601) 3.338 2.558 ( 0.847 1.245 -5.383) 5.589 3.670 ( 0.582 0.144 70.277) 70.280 8.238 ( 0.046 0.286 -71.152) 71.153 8.318 ( -0.960 -1.306 -69.921) 69.940 13.963 ( 0.103 -0.014 35.452) 35.452 13.975 ( -0.180 0.056 35.305) 35.305 18.103 ( 0.460 0.076 50.658) 50.660 54.251 ( 0.787 0.205 13.646) 13.671 ======================= Grid point 241 (54/116) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 6.131 4.985 2.792) 8.381 0.927 ( 1.922 1.630 0.270) 2.534 1.289 ( 2.384 -1.873 -1.297) 3.298 1.595 ( 0.278 12.884 -1.172) 12.941 1.754 ( -4.338 2.025 1.291) 4.959 1.903 ( 2.498 -1.432 2.176) 3.609 2.471 ( 0.810 -2.730 -1.224) 3.099 2.546 ( 0.024 -3.023 -6.147) 6.850 3.662 ( -0.190 -0.401 70.705) 70.706 8.243 ( 0.324 0.218 -71.238) 71.239 8.316 ( -0.783 0.838 -69.673) 69.683 13.962 ( -0.057 0.035 35.425) 35.425 13.978 ( 0.123 -0.050 35.188) 35.188 18.095 ( -0.203 -0.339 50.931) 50.933 54.240 ( -0.280 -0.607 12.969) 12.986 ======================= Grid point 242 (55/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 1.322 1.209 1.752) 2.506 0.989 ( 1.114 0.977 -3.244) 3.566 1.344 ( 1.879 4.736 0.975) 5.187 1.603 ( -5.103 2.391 -2.531) 6.178 1.796 ( 4.448 -1.424 1.448) 4.890 1.982 ( 3.337 8.555 1.723) 9.343 2.447 ( 0.497 -4.060 -0.530) 4.125 2.476 ( -3.083 -4.980 -5.080) 7.753 3.656 ( -0.115 -0.215 70.987) 70.987 8.252 ( -0.083 0.895 -71.342) 71.348 8.312 ( 0.044 -0.069 -69.474) 69.474 13.962 ( -0.078 0.177 35.353) 35.354 13.978 ( 0.095 -0.232 35.141) 35.141 18.089 ( -0.117 -0.212 51.094) 51.094 54.230 ( -0.191 -0.358 12.428) 12.434 ======================= Grid point 243 (56/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -0.474 0.627 0.111) 0.794 0.986 ( -0.547 -0.542 -3.429) 3.514 1.369 ( -7.097 6.590 -0.707) 9.710 1.602 ( 2.906 3.242 2.073) 4.823 1.810 ( 2.326 -6.349 0.695) 6.798 2.163 ( 4.043 7.951 -0.630) 8.942 2.310 ( -6.497 -5.002 -2.109) 8.466 2.448 ( 2.500 -3.076 -2.500) 4.687 3.653 ( 0.024 -0.068 71.104) 71.105 8.255 ( -0.755 1.088 -71.449) 71.462 8.318 ( 0.950 -0.731 -69.284) 69.295 13.963 ( -0.110 0.247 35.306) 35.307 13.977 ( 0.104 -0.286 35.175) 35.176 18.087 ( 0.054 -0.089 51.146) 51.146 54.226 ( 0.042 -0.120 12.219) 12.219 ======================= Grid point 245 (57/116) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -2.837 0.251 1.314) 3.137 0.969 ( -2.437 1.225 -3.721) 4.613 1.294 ( -5.436 4.031 -0.483) 6.784 1.710 ( 3.056 3.827 2.648) 5.568 1.763 ( 0.798 -7.852 -0.863) 7.940 2.035 ( -11.670 -3.698 1.921) 12.392 2.374 ( 5.653 3.958 -3.046) 7.543 2.481 ( 3.026 -0.128 -3.849) 4.898 3.655 ( 0.222 0.024 71.025) 71.025 8.250 ( -0.752 0.610 -71.389) 71.396 8.325 ( 0.603 -0.990 -69.322) 69.332 13.963 ( -0.088 0.115 35.338) 35.338 13.977 ( 0.089 -0.099 35.212) 35.212 18.089 ( 0.245 -0.010 51.095) 51.096 54.229 ( 0.370 0.040 12.421) 12.427 ======================= Grid point 253 (58/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.903 1.597 -0.764) 1.987 0.978 ( -0.518 -1.326 -3.038) 3.355 1.481 ( 6.629 7.262 -0.590) 9.850 1.650 ( -7.598 1.396 -1.234) 7.823 1.692 ( 2.244 -6.390 2.901) 7.368 2.196 ( 2.545 10.097 0.242) 10.415 2.341 ( 3.555 -6.137 -1.869) 7.335 2.381 ( -5.831 -3.541 -2.562) 7.287 3.653 ( -0.036 -0.070 71.143) 71.143 8.273 ( 0.713 0.997 -70.875) 70.886 8.302 ( -0.713 -0.801 -69.969) 69.977 13.966 ( 0.104 0.222 35.254) 35.254 13.973 ( -0.107 -0.241 35.184) 35.185 18.086 ( -0.049 -0.083 51.162) 51.162 54.225 ( -0.064 -0.124 12.146) 12.147 ======================= Grid point 327 (59/116) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 -0.000 13.330) 13.330 0.594 ( -0.000 0.000 13.330) 13.330 1.206 ( -0.000 0.000 8.304) 8.304 1.538 ( -0.000 -0.000 -0.692) 0.692 1.794 ( 0.000 0.000 -10.281) 10.281 1.794 ( -0.000 0.000 -10.281) 10.281 2.441 ( 0.000 0.000 0.826) 0.826 2.441 ( 0.000 -0.000 0.826) 0.826 4.772 ( -0.000 0.000 43.351) 43.351 6.998 ( 0.000 -0.000 -57.731) 57.731 6.998 ( 0.000 0.000 -57.731) 57.731 14.525 ( 0.000 0.000 22.561) 22.561 14.525 ( 0.000 0.000 22.561) 22.561 19.112 ( -0.000 -0.000 50.215) 50.215 54.578 ( 0.000 -0.000 14.720) 14.720 ======================= Grid point 328 (60/116) ======================= q-point: ( 0.10 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 8.064 4.656 9.260) 13.132 0.693 ( 5.091 2.939 12.503) 13.817 1.198 ( -0.384 -0.222 8.361) 8.372 1.492 ( -3.253 -1.878 -1.845) 4.185 1.700 ( -4.091 -2.362 -9.396) 10.516 1.906 ( 4.719 2.724 -7.332) 9.135 2.424 ( 0.651 0.376 0.265) 0.797 2.481 ( 1.407 0.812 -0.235) 1.641 4.771 ( -0.124 -0.071 43.436) 43.436 6.999 ( -0.231 -0.133 -57.884) 57.884 7.010 ( 1.186 0.685 -56.809) 56.826 14.524 ( -0.066 -0.038 22.601) 22.601 14.527 ( 0.119 0.069 22.492) 22.493 19.110 ( -0.096 -0.055 50.265) 50.265 54.568 ( -0.846 -0.488 14.448) 14.480 ======================= Grid point 329 (61/116) ======================= q-point: ( 0.20 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 5.632 3.252 10.744) 12.559 0.887 ( 7.919 4.572 3.108) 9.658 1.223 ( 3.839 2.217 8.428) 9.523 1.404 ( -3.782 -2.184 -2.736) 5.154 1.607 ( -3.489 -2.014 -7.208) 8.257 1.994 ( 2.647 1.528 -1.884) 3.590 2.465 ( 2.274 1.313 -2.144) 3.390 2.504 ( 0.448 0.259 -1.569) 1.652 4.767 ( -0.175 -0.101 43.652) 43.652 6.986 ( -0.804 -0.464 -58.222) 58.230 7.049 ( 1.931 1.115 -54.719) 54.765 14.522 ( -0.114 -0.066 22.631) 22.631 14.530 ( 0.147 0.085 22.367) 22.367 19.107 ( -0.165 -0.095 50.392) 50.393 54.541 ( -1.333 -0.769 13.736) 13.821 ======================= Grid point 330 (62/116) ======================= q-point: ( 0.30 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 3.981 2.298 7.487) 8.786 0.979 ( 0.853 0.492 2.518) 2.703 1.300 ( -3.076 -1.776 -2.369) 4.270 1.442 ( 11.521 6.652 3.803) 13.837 1.543 ( -1.578 -0.911 -3.444) 3.896 2.036 ( 0.931 0.537 2.480) 2.703 2.501 ( -0.652 -0.376 -2.798) 2.897 2.503 ( 0.337 0.194 -3.379) 3.401 4.763 ( -0.147 -0.085 43.911) 43.911 6.964 ( -1.013 -0.585 -58.834) 58.846 7.098 ( 2.095 1.209 -52.497) 52.553 14.519 ( -0.132 -0.076 22.629) 22.630 14.533 ( 0.102 0.059 22.231) 22.231 19.103 ( -0.175 -0.101 50.545) 50.546 54.508 ( -1.317 -0.761 12.867) 12.957 ======================= Grid point 331 (63/116) ======================= q-point: ( 0.40 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -0.237 -0.137 2.780) 2.794 0.992 ( -0.271 -0.156 2.756) 2.774 1.224 ( -2.840 -1.639 -2.413) 4.071 1.546 ( 2.005 1.158 1.747) 2.901 1.743 ( 12.457 7.192 0.189) 14.385 2.043 ( -0.240 -0.139 4.834) 4.842 2.462 ( -3.948 -2.279 -2.636) 5.266 2.475 ( -1.465 -0.846 -3.866) 4.220 4.760 ( -0.080 -0.046 44.121) 44.121 6.943 ( -0.626 -0.362 -59.520) 59.525 7.146 ( 1.804 1.042 -51.005) 51.047 14.516 ( -0.081 -0.047 22.609) 22.609 14.535 ( 0.037 0.021 22.149) 22.150 19.099 ( -0.109 -0.063 50.665) 50.666 54.481 ( -0.839 -0.484 12.182) 12.220 ======================= Grid point 332 (64/116) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -4.038 -2.331 0.609) 4.702 0.974 ( -0.382 -0.220 2.765) 2.799 1.174 ( -1.202 -0.694 -1.917) 2.367 1.630 ( 4.538 2.620 4.415) 6.852 1.971 ( 2.594 1.498 0.107) 2.998 2.065 ( 5.400 3.118 2.775) 6.825 2.317 ( -7.606 -4.391 -0.781) 8.817 2.436 ( -1.712 -0.989 -4.724) 5.121 4.759 ( -0.004 -0.002 44.210) 44.210 6.936 ( 0.071 0.041 -59.817) 59.817 7.179 ( 0.898 0.519 -50.573) 50.583 14.515 ( 0.024 0.014 22.595) 22.595 14.535 ( -0.014 -0.008 22.163) 22.163 19.098 ( 0.007 0.004 50.709) 50.709 54.470 ( -0.058 -0.033 11.934) 11.934 ======================= Grid point 334 (65/116) ======================= q-point: (-0.40 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -5.383 -3.108 2.128) 6.570 0.968 ( 0.044 0.026 3.248) 3.248 1.169 ( 0.657 0.379 -1.854) 2.004 1.743 ( 4.573 2.640 3.394) 6.277 1.926 ( -4.971 -2.870 0.125) 5.742 2.039 ( -8.943 -5.163 4.145) 11.128 2.304 ( 6.764 3.905 -2.588) 8.228 2.398 ( -1.370 -0.791 -4.977) 5.222 4.760 ( 0.074 0.043 44.144) 44.144 6.945 ( 0.573 0.331 -59.457) 59.461 7.183 ( -0.671 -0.387 -51.197) 51.203 14.517 ( 0.117 0.067 22.591) 22.591 14.534 ( -0.062 -0.036 22.259) 22.260 19.100 ( 0.116 0.067 50.662) 50.662 54.479 ( 0.775 0.447 12.207) 12.240 ======================= Grid point 335 (66/116) ======================= q-point: (-0.30 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -4.868 -2.810 5.627) 7.953 0.980 ( 0.844 0.488 4.397) 4.504 1.198 ( 1.515 0.874 -2.267) 2.864 1.683 ( -12.724 -7.346 2.628) 14.926 1.836 ( 3.017 1.742 -0.195) 3.490 1.905 ( -3.572 -2.062 1.544) 4.404 2.374 ( -0.562 -0.325 -3.840) 3.894 2.444 ( 4.393 2.536 -2.914) 5.850 4.763 ( 0.149 0.086 43.939) 43.940 6.960 ( 0.686 0.396 -58.684) 58.690 7.147 ( -2.245 -1.296 -52.787) 52.850 14.520 ( 0.139 0.080 22.580) 22.580 14.532 ( -0.114 -0.066 22.388) 22.388 19.103 ( 0.171 0.099 50.542) 50.542 54.505 ( 1.346 0.777 12.897) 12.990 ======================= Grid point 336 (67/116) ======================= q-point: (-0.20 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -2.990 -1.726 9.653) 10.252 0.971 ( -3.502 -2.022 5.793) 7.065 1.208 ( -1.313 -0.758 1.741) 2.308 1.453 ( -3.783 -2.184 2.027) 4.815 1.827 ( -2.970 -1.715 -2.714) 4.374 1.879 ( 0.567 0.327 -5.221) 5.262 2.374 ( 0.548 0.316 -1.288) 1.435 2.506 ( 0.810 0.468 -2.034) 2.239 4.767 ( 0.181 0.104 43.667) 43.668 6.976 ( 0.597 0.345 -58.010) 58.014 7.084 ( -2.805 -1.620 -54.995) 55.090 14.523 ( 0.096 0.056 22.557) 22.557 14.529 ( -0.139 -0.080 22.497) 22.497 19.107 ( 0.158 0.091 50.390) 50.391 54.539 ( 1.397 0.807 13.751) 13.846 ======================= Grid point 337 (68/116) ======================= q-point: (-0.10 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -0.113 -0.065 12.570) 12.570 0.776 ( -10.386 -5.997 9.840) 15.513 1.197 ( 0.567 0.327 7.671) 7.699 1.482 ( 3.638 2.100 -1.960) 4.636 1.771 ( -1.330 -0.768 -6.934) 7.102 1.862 ( -1.939 -1.119 -9.116) 9.387 2.399 ( 1.521 0.878 0.716) 1.897 2.491 ( -1.796 -1.037 -0.474) 2.128 4.771 ( 0.127 0.073 43.439) 43.439 6.989 ( 0.487 0.281 -57.721) 57.723 7.025 ( -1.929 -1.114 -56.981) 57.025 14.525 ( 0.034 0.020 22.543) 22.543 14.526 ( -0.092 -0.053 22.559) 22.560 19.110 ( 0.093 0.054 50.264) 50.264 54.567 ( 0.874 0.505 14.450) 14.485 ======================= Grid point 339 (69/116) ======================= q-point: ( 0.10 0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 9.191 1.081 9.775) 13.461 0.909 ( 1.537 9.150 6.542) 11.353 1.204 ( 1.274 1.684 6.429) 6.767 1.425 ( -2.224 -2.464 -1.567) 3.670 1.714 ( -6.133 2.965 -6.301) 9.279 1.940 ( 4.189 0.331 -4.081) 5.857 2.414 ( 2.977 -0.728 -0.931) 3.203 2.507 ( 0.044 0.607 -1.571) 1.685 4.768 ( -0.095 -0.174 43.592) 43.592 6.986 ( 0.187 -0.674 -57.820) 57.825 7.051 ( 0.114 2.666 -55.650) 55.714 14.523 ( -0.092 -0.048 22.594) 22.594 14.528 ( 0.113 0.098 22.455) 22.456 19.108 ( -0.090 -0.147 50.352) 50.353 54.548 ( -0.702 -1.303 13.961) 14.039 ======================= Grid point 340 (70/116) ======================= q-point: ( 0.20 0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 8.490 1.632 6.891) 11.056 0.980 ( 0.352 1.327 4.520) 4.724 1.301 ( 5.971 -0.059 0.337) 5.980 1.374 ( -2.878 5.690 0.672) 6.412 1.649 ( -5.120 5.366 -2.810) 7.931 1.997 ( 2.904 -1.213 0.960) 3.290 2.468 ( 2.960 -0.493 -2.467) 3.885 2.501 ( -0.275 -1.300 -3.037) 3.315 4.764 ( -0.120 -0.144 43.829) 43.829 6.978 ( -0.585 -0.229 -58.225) 58.228 7.084 ( 0.850 1.898 -53.671) 53.712 14.521 ( -0.134 -0.046 22.612) 22.612 14.531 ( 0.121 0.026 22.314) 22.315 19.104 ( -0.140 -0.159 50.493) 50.493 54.519 ( -1.014 -1.267 13.173) 13.273 ======================= Grid point 341 (71/116) ======================= q-point: ( 0.30 0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 2.386 0.165 1.741) 2.958 0.985 ( 0.716 -0.208 5.368) 5.419 1.296 ( -3.110 1.378 -1.022) 3.552 1.483 ( 4.586 1.620 -2.724) 5.574 1.700 ( 2.790 10.918 2.922) 11.642 2.022 ( 1.574 -1.581 3.939) 4.527 2.469 ( -0.843 -3.103 -4.277) 5.350 2.485 ( -0.213 -1.547 -2.191) 2.691 4.761 ( -0.090 -0.082 44.061) 44.061 6.963 ( -1.158 0.560 -58.830) 58.844 7.119 ( 1.649 0.612 -52.054) 52.084 14.518 ( -0.136 -0.010 22.591) 22.591 14.533 ( 0.101 -0.076 22.198) 22.198 19.100 ( -0.119 -0.134 50.629) 50.630 54.490 ( -0.864 -0.944 12.399) 12.465 ======================= Grid point 342 (72/116) ======================= q-point: ( 0.40 0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -0.222 -0.885 0.988) 1.345 0.983 ( -1.295 -0.625 2.711) 3.069 1.244 ( -5.240 3.363 -1.818) 6.486 1.579 ( 4.716 2.533 2.540) 5.925 1.900 ( 6.495 4.901 0.534) 8.154 2.034 ( 1.697 1.116 4.170) 4.638 2.383 ( -4.802 -4.871 -2.623) 7.326 2.449 ( -1.074 -1.752 -3.035) 3.665 4.759 ( -0.036 -0.024 44.209) 44.209 6.952 ( -1.011 1.171 -59.296) 59.317 7.152 ( 1.856 -0.517 -51.287) 51.323 14.516 ( -0.070 0.053 22.563) 22.563 14.533 ( 0.083 -0.146 22.159) 22.159 19.098 ( -0.029 -0.076 50.712) 50.712 54.471 ( -0.315 -0.461 11.935) 11.948 ======================= Grid point 343 (73/116) ======================= q-point: (-0.50 0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -5.035 0.463 0.865) 5.130 0.965 ( -0.071 -0.537 3.023) 3.071 1.196 ( -3.052 2.627 -1.751) 4.391 1.697 ( 4.286 3.558 3.851) 6.772 1.924 ( -0.370 -5.343 1.865) 5.671 2.139 ( -3.101 0.706 1.502) 3.517 2.241 ( 0.913 -0.288 -1.746) 1.991 2.420 ( -0.961 -0.332 -4.059) 4.184 4.759 ( 0.031 0.017 44.219) 44.219 6.952 ( -0.457 1.334 -59.272) 59.288 7.170 ( 1.028 -1.394 -51.370) 51.399 14.517 ( 0.031 0.102 22.553) 22.553 14.533 ( 0.058 -0.157 22.209) 22.210 19.098 ( 0.090 -0.011 50.710) 50.710 54.470 ( 0.464 0.022 11.946) 11.955 ======================= Grid point 344 (74/116) ======================= q-point: (-0.40 0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -7.395 2.583 3.399) 8.539 0.967 ( 0.770 0.026 3.692) 3.771 1.195 ( 0.014 2.202 -1.946) 2.939 1.741 ( -2.687 -6.427 -0.778) 7.009 1.866 ( 0.012 1.193 3.043) 3.268 1.940 ( -8.258 -4.687 3.688) 10.187 2.380 ( 5.894 3.320 -2.963) 7.385 2.406 ( -1.295 1.629 -4.096) 4.595 4.761 ( 0.112 0.042 44.082) 44.083 6.961 ( 0.028 1.060 -58.753) 58.763 7.156 ( -0.618 -1.971 -52.243) 52.283 14.519 ( 0.103 0.093 22.560) 22.560 14.532 ( -0.004 -0.116 22.310) 22.311 19.101 ( 0.180 0.029 50.626) 50.627 54.488 ( 1.210 0.340 12.422) 12.485 ======================= Grid point 345 (75/116) ======================= q-point: (-0.30 0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -7.302 4.748 6.845) 11.077 0.985 ( 0.374 -0.030 4.933) 4.947 1.228 ( 0.145 2.200 -1.806) 2.850 1.515 ( -8.646 -7.969 2.664) 12.056 1.799 ( -2.090 -6.537 -1.839) 7.105 1.918 ( 0.325 4.104 0.292) 4.128 2.404 ( -1.454 2.852 -2.651) 4.157 2.484 ( 2.720 1.324 -2.910) 4.198 4.764 ( 0.185 0.043 43.842) 43.843 6.973 ( 0.315 0.655 -58.142) 58.146 7.110 ( -2.074 -1.964 -53.817) 53.893 14.522 ( 0.115 0.020 22.573) 22.573 14.531 ( -0.092 -0.037 22.404) 22.404 19.105 ( 0.207 0.029 50.491) 50.491 54.518 ( 1.615 0.358 13.187) 13.290 ======================= Grid point 350 (76/116) ======================= q-point: ( 0.20 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 6.509 2.672 3.425) 7.825 0.972 ( -0.116 -1.072 4.343) 4.475 1.263 ( 4.271 -0.974 -1.217) 4.547 1.562 ( -4.889 8.861 -2.890) 10.525 1.804 ( -2.110 8.291 3.848) 9.381 1.957 ( 3.622 -1.535 2.997) 4.945 2.438 ( -0.213 -4.733 -3.587) 5.942 2.452 ( 1.994 -1.170 -2.825) 3.651 4.761 ( -0.060 -0.114 44.050) 44.050 6.978 ( 0.331 0.179 -58.120) 58.121 7.118 ( -0.684 1.225 -53.040) 53.058 14.520 ( -0.071 -0.044 22.548) 22.549 14.531 ( 0.006 -0.049 22.284) 22.284 19.101 ( -0.107 -0.173 50.615) 50.615 54.492 ( -0.644 -1.235 12.495) 12.573 ======================= Grid point 351 (77/116) ======================= q-point: ( 0.30 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.237 -0.492 1.203) 1.321 0.978 ( 0.995 -0.436 2.811) 3.013 1.360 ( 1.937 4.721 0.754) 5.158 1.547 ( -1.733 4.139 -3.064) 5.434 1.864 ( 1.823 0.825 5.029) 5.412 2.026 ( 2.272 5.530 2.670) 6.548 2.381 ( -0.562 -4.931 -4.764) 6.879 2.440 ( -0.834 -2.862 -0.755) 3.075 4.760 ( -0.037 -0.045 44.217) 44.217 6.986 ( -0.557 1.591 -58.101) 58.125 7.117 ( 0.610 -0.886 -52.854) 52.865 14.518 ( -0.087 0.071 22.492) 22.492 14.530 ( 0.049 -0.198 22.211) 22.212 19.098 ( -0.064 -0.120 50.714) 50.714 54.472 ( -0.416 -0.734 11.947) 11.977 ======================= Grid point 352 (78/116) ======================= q-point: ( 0.40 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -0.097 -0.193 1.015) 1.037 0.970 ( -0.723 -0.521 2.032) 2.218 1.350 ( -7.713 6.409 -1.315) 10.114 1.643 ( 5.871 3.044 1.938) 6.891 1.855 ( 0.755 -6.300 3.771) 7.382 2.155 ( 3.840 7.668 -0.385) 8.584 2.280 ( -5.958 -4.747 -1.264) 7.722 2.407 ( 1.093 -2.128 -1.797) 2.992 4.759 ( -0.001 -0.002 44.285) 44.285 6.988 ( -1.391 2.182 -58.080) 58.138 7.124 ( 1.782 -2.105 -52.926) 52.998 14.518 ( -0.066 0.145 22.454) 22.455 14.529 ( 0.124 -0.240 22.211) 22.213 19.096 ( 0.035 -0.055 50.751) 50.752 54.464 ( 0.121 -0.255 11.745) 11.749 ======================= Grid point 354 (79/116) ======================= q-point: (-0.50 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -2.609 1.587 0.648) 3.122 0.958 ( 0.032 0.082 3.617) 3.618 1.280 ( -5.903 5.185 -0.786) 7.896 1.703 ( -0.389 -6.576 -2.297) 6.976 1.832 ( 2.749 0.381 6.081) 6.684 2.078 ( -9.997 -3.817 2.467) 10.982 2.312 ( 5.696 4.359 -3.508) 7.984 2.424 ( 1.184 0.657 -2.275) 2.647 4.760 ( 0.054 0.013 44.224) 44.224 6.983 ( -1.117 1.347 -58.079) 58.106 7.131 ( 1.076 -1.940 -52.911) 52.957 14.519 ( 0.001 0.082 22.477) 22.477 14.530 ( 0.135 -0.122 22.251) 22.252 19.098 ( 0.140 -0.010 50.713) 50.713 54.471 ( 0.808 0.047 11.954) 11.982 ======================= Grid point 362 (80/116) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.137 0.268 1.462) 1.492 0.967 ( -0.014 -0.551 1.422) 1.525 1.475 ( 7.048 5.712 -0.137) 9.073 1.620 ( -5.542 1.073 -1.641) 5.879 1.786 ( -0.210 -4.322 6.014) 7.409 2.193 ( 0.482 7.039 -0.949) 7.119 2.290 ( 2.717 -2.892 -1.984) 4.436 2.371 ( -2.708 -3.506 0.107) 4.432 4.759 ( -0.006 -0.012 44.313) 44.313 7.024 ( 1.275 1.936 -56.768) 56.816 7.086 ( -1.358 -1.867 -54.478) 54.526 14.521 ( 0.066 0.133 22.371) 22.371 14.526 ( -0.104 -0.197 22.260) 22.261 19.096 ( -0.029 -0.049 50.768) 50.768 54.461 ( -0.146 -0.265 11.673) 11.677 ======================= Grid point 436 (81/116) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 0.000 11.605) 11.605 0.837 ( 0.000 -0.000 11.605) 11.605 1.345 ( 0.000 0.000 6.031) 6.031 1.513 ( 0.000 -0.000 -1.982) 1.982 1.573 ( 0.000 -0.000 -11.917) 11.917 1.573 ( 0.000 0.000 -11.917) 11.917 2.453 ( 0.000 -0.000 0.460) 0.460 2.453 ( 0.000 0.000 0.460) 0.460 5.374 ( -0.000 0.000 20.070) 20.070 6.125 ( 0.000 0.000 -31.801) 31.801 6.125 ( -0.000 0.000 -31.801) 31.801 14.838 ( 0.000 -0.000 10.415) 10.415 14.838 ( 0.000 0.000 10.415) 10.415 19.919 ( 0.000 -0.000 31.141) 31.141 54.811 ( 0.000 0.000 8.862) 8.862 ======================= Grid point 437 (82/116) ======================= q-point: ( 0.10 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 3.660 2.113 9.735) 10.613 0.913 ( 3.490 2.015 9.440) 10.264 1.333 ( -0.291 -0.168 4.855) 4.867 1.440 ( -3.970 -2.292 -2.938) 5.445 1.510 ( -2.012 -1.161 -9.127) 9.418 1.739 ( 7.960 4.596 -9.248) 13.039 2.438 ( -0.172 -0.099 1.011) 1.031 2.470 ( 0.278 0.161 -0.905) 0.961 5.373 ( -0.048 -0.028 20.091) 20.091 6.122 ( -0.421 -0.243 -32.005) 32.008 6.157 ( 2.711 1.565 -30.746) 30.905 14.837 ( -0.039 -0.023 10.431) 10.431 14.839 ( 0.048 0.028 10.375) 10.375 19.918 ( -0.055 -0.032 31.153) 31.153 54.796 ( -1.203 -0.695 8.691) 8.801 ======================= Grid point 438 (83/116) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 4.440 2.564 4.948) 7.126 0.990 ( 2.582 1.491 4.752) 5.610 1.334 ( -3.478 -2.008 -4.535) 6.058 1.370 ( 2.943 1.699 6.858) 7.654 1.486 ( 0.241 0.139 -3.574) 3.585 1.920 ( 6.906 3.987 -5.602) 9.746 2.442 ( 0.349 0.201 -0.292) 0.497 2.465 ( -0.682 -0.394 -2.378) 2.505 5.372 ( -0.049 -0.028 20.156) 20.156 6.103 ( -1.159 -0.669 -32.280) 32.308 6.241 ( 4.021 2.321 -28.467) 28.843 14.836 ( -0.096 -0.056 10.457) 10.458 14.840 ( 0.043 0.025 10.286) 10.286 19.916 ( -0.097 -0.056 31.188) 31.188 54.758 ( -1.909 -1.102 8.237) 8.527 ======================= Grid point 439 (84/116) ======================= q-point: ( 0.30 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.077 0.045 -0.510) 0.518 1.027 ( 0.840 0.485 2.680) 2.851 1.243 ( -3.506 -2.024 -3.660) 5.458 1.527 ( 3.084 1.781 2.782) 4.519 1.528 ( 9.187 5.304 4.853) 11.665 2.057 ( 4.386 2.533 -0.620) 5.103 2.437 ( -1.637 -0.945 -3.725) 4.178 2.442 ( -0.651 -0.376 -2.743) 2.844 5.371 ( -0.017 -0.010 20.249) 20.249 6.069 ( -1.557 -0.899 -32.734) 32.783 6.336 ( 3.723 2.149 -26.241) 26.590 14.833 ( -0.131 -0.075 10.478) 10.479 14.840 ( 0.006 0.004 10.178) 10.178 19.914 ( -0.105 -0.061 31.234) 31.234 54.711 ( -1.879 -1.085 7.685) 7.986 ======================= Grid point 440 (85/116) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -1.984 -1.145 -2.203) 3.178 1.031 ( -0.161 -0.093 2.459) 2.466 1.172 ( -2.385 -1.377 -3.063) 4.119 1.621 ( 4.452 2.570 5.667) 7.651 1.766 ( 9.932 5.734 2.121) 11.663 2.125 ( 1.357 0.784 3.397) 3.741 2.390 ( -2.189 -1.264 -4.688) 5.326 2.399 ( -3.101 -1.790 -3.957) 5.336 5.371 ( 0.006 0.003 20.330) 20.330 6.036 ( -1.090 -0.629 -33.302) 33.326 6.412 ( 2.454 1.417 -25.086) 25.245 14.830 ( -0.090 -0.052 10.481) 10.482 14.840 ( -0.009 -0.005 10.090) 10.090 19.912 ( -0.067 -0.039 31.272) 31.272 54.674 ( -1.166 -0.673 7.264) 7.388 ======================= Grid point 441 (86/116) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -2.870 -1.657 -0.471) 3.348 1.028 ( -0.001 -0.001 2.810) 2.810 1.132 ( -0.906 -0.523 -2.471) 2.683 1.723 ( 3.745 2.162 4.605) 6.317 1.951 ( 3.485 2.012 -1.220) 4.205 2.149 ( 2.227 1.286 4.729) 5.383 2.292 ( -5.585 -3.225 -1.967) 6.743 2.340 ( -1.796 -1.037 -4.681) 5.120 5.371 ( 0.001 0.001 20.363) 20.363 6.023 ( 0.068 0.039 -33.613) 33.613 6.449 ( 0.622 0.359 -25.176) 25.186 14.829 ( 0.015 0.008 10.470) 10.470 14.840 ( 0.010 0.006 10.059) 10.059 19.911 ( 0.004 0.002 31.283) 31.283 54.659 ( -0.035 -0.020 7.135) 7.135 ======================= Grid point 443 (87/116) ======================= q-point: (-0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -2.714 -1.567 2.914) 4.280 1.036 ( 0.807 0.466 3.731) 3.846 1.128 ( 0.456 0.263 -2.413) 2.469 1.785 ( 1.277 0.737 0.209) 1.489 1.893 ( -6.619 -3.821 -3.308) 8.328 2.121 ( -6.934 -4.003 3.833) 8.876 2.283 ( 5.818 3.359 0.460) 6.733 2.315 ( -0.170 -0.098 -2.812) 2.819 5.371 ( -0.005 -0.003 20.332) 20.332 6.038 ( 1.087 0.628 -33.347) 33.371 6.437 ( -1.681 -0.970 -26.124) 26.196 14.831 ( 0.107 0.062 10.453) 10.454 14.841 ( 0.019 0.011 10.098) 10.098 19.912 ( 0.071 0.041 31.264) 31.264 54.672 ( 1.127 0.651 7.329) 7.444 ======================= Grid point 444 (88/116) ======================= q-point: (-0.30 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -1.782 -1.029 6.646) 6.957 1.070 ( 1.884 1.087 4.867) 5.330 1.147 ( 1.047 0.604 -3.073) 3.302 1.693 ( -9.226 -5.326 -1.982) 10.836 1.782 ( -1.446 -0.835 -5.684) 5.924 1.947 ( -7.357 -4.248 3.055) 9.028 2.333 ( 1.512 0.873 -0.018) 1.746 2.407 ( 4.061 2.345 -0.939) 4.783 5.371 ( 0.015 0.009 20.253) 20.253 6.069 ( 1.355 0.782 -32.643) 32.680 6.370 ( -3.848 -2.222 -27.601) 27.957 14.834 ( 0.125 0.072 10.438) 10.439 14.841 ( -0.012 -0.007 10.194) 10.194 19.914 ( 0.103 0.059 31.225) 31.225 54.709 ( 1.897 1.095 7.761) 8.064 ======================= Grid point 445 (89/116) ======================= q-point: (-0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -0.469 -0.271 9.757) 9.772 1.083 ( -2.367 -1.367 4.993) 5.692 1.191 ( 3.341 1.929 -2.276) 4.479 1.503 ( -5.497 -3.174 1.905) 6.628 1.727 ( -2.915 -1.683 -10.099) 10.645 1.778 ( -6.639 -3.833 -1.478) 7.807 2.377 ( 1.976 1.141 1.431) 2.694 2.471 ( 1.365 0.788 -1.528) 2.196 5.372 ( 0.048 0.028 20.159) 20.159 6.098 ( 1.013 0.585 -31.985) 32.006 6.264 ( -4.645 -2.682 -29.431) 29.916 14.836 ( 0.081 0.047 10.424) 10.425 14.840 ( -0.054 -0.031 10.306) 10.306 19.916 ( 0.093 0.054 31.183) 31.183 54.757 ( 1.948 1.125 8.277) 8.577 ======================= Grid point 446 (90/116) ======================= q-point: (-0.10 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 1.054 0.609 11.574) 11.638 0.959 ( -6.552 -3.783 8.235) 11.183 1.293 ( 4.329 2.500 1.133) 5.126 1.451 ( 0.717 0.414 0.229) 0.858 1.639 ( -4.844 -2.797 -6.090) 8.268 1.651 ( -3.343 -1.930 -12.191) 12.788 2.421 ( 1.651 0.953 1.390) 2.360 2.477 ( -0.653 -0.377 -0.871) 1.152 5.373 ( 0.048 0.028 20.092) 20.092 6.116 ( 0.556 0.321 -31.720) 31.727 6.166 ( -3.201 -1.848 -31.144) 31.363 14.838 ( 0.031 0.018 10.414) 10.414 14.839 ( -0.051 -0.030 10.390) 10.390 19.918 ( 0.053 0.031 31.152) 31.152 54.796 ( 1.221 0.705 8.697) 8.811 ======================= Grid point 448 (91/116) ======================= q-point: ( 0.10 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 5.922 -0.494 8.804) 10.622 1.036 ( 0.198 5.939 5.312) 7.970 1.260 ( 2.488 -5.003 -0.288) 5.595 1.417 ( -4.176 1.446 -0.010) 4.419 1.597 ( -4.303 7.383 -4.240) 9.540 1.827 ( 7.555 3.867 -6.952) 10.971 2.414 ( 1.410 -1.710 0.865) 2.379 2.475 ( -0.638 -0.414 -1.738) 1.897 5.372 ( -0.030 -0.052 20.136) 20.136 6.110 ( -0.084 -0.732 -31.918) 31.927 6.222 ( 1.479 4.215 -29.650) 29.984 14.837 ( -0.050 -0.060 10.432) 10.432 14.839 ( 0.020 0.046 10.326) 10.326 19.917 ( -0.053 -0.086 31.175) 31.175 54.769 ( -1.021 -1.822 8.392) 8.648 ======================= Grid point 449 (92/116) ======================= q-point: ( 0.20 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 4.674 -0.785 3.321) 5.787 1.072 ( -0.740 1.923 3.354) 3.936 1.289 ( 3.554 -2.428 -0.227) 4.310 1.361 ( -1.698 2.116 -2.496) 3.687 1.646 ( -1.209 11.215 2.916) 11.650 1.983 ( 6.222 1.991 -2.600) 7.031 2.425 ( 0.894 -1.928 -1.726) 2.738 2.448 ( -0.707 -1.306 -2.485) 2.895 5.371 ( -0.021 -0.017 20.217) 20.217 6.094 ( -1.197 -0.108 -32.273) 32.295 6.297 ( 2.660 2.678 -27.507) 27.765 14.834 ( -0.109 -0.079 10.451) 10.452 14.840 ( 0.013 -0.022 10.230) 10.230 19.915 ( -0.084 -0.096 31.216) 31.216 54.727 ( -1.477 -1.777 7.890) 8.221 ======================= Grid point 450 (93/116) ======================= q-point: ( 0.30 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 0.928 -1.431 -0.185) 1.716 1.061 ( -1.189 -0.071 2.272) 2.565 1.255 ( -5.432 3.402 -3.735) 7.418 1.474 ( 9.995 -0.540 2.591) 10.339 1.773 ( 1.746 11.681 4.452) 12.622 2.084 ( 3.650 0.061 2.065) 4.194 2.378 ( -1.263 -4.303 -4.899) 6.641 2.439 ( -0.862 -0.340 -2.631) 2.789 5.371 ( -0.004 0.021 20.307) 20.307 6.069 ( -1.971 0.902 -32.737) 32.808 6.365 ( 3.071 0.328 -25.983) 26.166 14.832 ( -0.119 -0.069 10.455) 10.456 14.840 ( 0.016 -0.092 10.138) 10.138 19.912 ( -0.072 -0.083 31.260) 31.260 54.685 ( -1.240 -1.318 7.402) 7.620 ======================= Grid point 451 (94/116) ======================= q-point: ( 0.40 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -1.023 -0.830 -0.755) 1.518 1.039 ( -0.817 -0.382 2.478) 2.638 1.196 ( -5.126 3.901 -3.041) 7.123 1.643 ( 7.655 1.190 3.845) 8.648 1.926 ( 3.173 6.953 2.045) 7.912 2.114 ( 1.379 -1.705 3.709) 4.309 2.312 ( -1.496 -3.784 -4.476) 6.049 2.394 ( -3.301 -0.473 -2.759) 4.328 5.371 ( -0.009 0.034 20.365) 20.365 6.049 ( -1.700 1.870 -33.130) 33.226 6.410 ( 2.640 -1.640 -25.593) 25.781 14.829 ( -0.045 -0.020 10.445) 10.445 14.839 ( 0.054 -0.120 10.083) 10.084 19.911 ( -0.017 -0.049 31.286) 31.286 54.660 ( -0.421 -0.633 7.125) 7.165 ======================= Grid point 452 (95/116) ======================= q-point: (-0.50 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -2.940 0.921 0.694) 3.158 1.030 ( 0.224 -0.109 3.341) 3.351 1.159 ( -3.070 3.401 -1.929) 4.971 1.746 ( 2.532 -0.833 0.447) 2.703 1.951 ( -2.346 -1.718 1.325) 3.196 2.177 ( 2.805 1.497 1.856) 3.682 2.214 ( -2.977 -3.420 -1.144) 4.676 2.352 ( -1.466 1.766 -2.323) 3.266 5.371 ( -0.024 0.025 20.367) 20.367 6.049 ( -0.703 2.321 -33.131) 33.219 6.423 ( 1.140 -2.776 -26.077) 26.249 14.830 ( 0.064 0.035 10.432) 10.432 14.839 ( 0.093 -0.104 10.087) 10.088 19.911 ( 0.057 -0.009 31.283) 31.283 54.659 ( 0.701 0.035 7.154) 7.188 ======================= Grid point 453 (96/116) ======================= q-point: (-0.40 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -3.937 2.651 3.596) 5.955 1.049 ( 1.526 0.735 4.480) 4.790 1.156 ( -0.930 2.779 -1.946) 3.518 1.682 ( -2.830 -9.365 -5.102) 11.034 1.904 ( -4.568 3.983 -0.027) 6.061 2.019 ( -7.444 -5.847 4.404) 10.440 2.312 ( 4.428 1.579 -2.877) 5.512 2.372 ( 1.067 3.160 0.026) 3.335 5.371 ( -0.016 0.013 20.309) 20.309 6.068 ( 0.196 1.977 -32.680) 32.740 6.391 ( -1.328 -3.074 -27.010) 27.217 14.832 ( 0.129 0.053 10.426) 10.427 14.840 ( 0.079 -0.072 10.149) 10.149 19.912 ( 0.111 0.017 31.253) 31.254 54.684 ( 1.737 0.454 7.460) 7.673 ======================= Grid point 454 (97/116) ======================= q-point: (-0.30 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -3.553 4.040 6.624) 8.534 1.086 ( 1.028 0.219 5.057) 5.165 1.182 ( 0.574 3.303 -2.342) 4.090 1.516 ( -3.502 -9.184 -3.487) 10.429 1.778 ( -8.197 -4.605 -0.340) 9.408 1.897 ( -4.962 2.455 -1.751) 5.806 2.374 ( 0.905 2.747 -0.180) 2.898 2.440 ( 2.876 0.867 -1.625) 3.415 5.371 ( 0.024 0.009 20.219) 20.219 6.092 ( 0.594 1.082 -32.136) 32.160 6.315 ( -3.672 -2.436 -28.244) 28.585 14.835 ( 0.121 0.025 10.428) 10.428 14.840 ( 0.010 -0.040 10.242) 10.242 19.915 ( 0.124 0.017 31.212) 31.212 54.726 ( 2.284 0.461 7.926) 8.261 ======================= Grid point 459 (98/116) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 2.902 0.376 1.625) 3.348 1.063 ( -0.469 -1.846 3.750) 4.206 1.257 ( 7.546 -0.281 1.395) 7.679 1.474 ( -6.577 7.652 -5.960) 11.719 1.889 ( -0.657 11.453 4.517) 12.329 2.001 ( 5.333 -0.138 1.128) 5.453 2.349 ( -0.987 -5.104 -4.208) 6.688 2.424 ( 1.388 -1.120 -0.906) 2.001 5.371 ( 0.010 0.018 20.300) 20.300 6.097 ( 0.307 0.296 -32.129) 32.132 6.341 ( -0.160 1.393 -27.252) 27.288 14.833 ( -0.078 -0.102 10.412) 10.413 14.839 ( -0.061 -0.087 10.179) 10.179 19.912 ( -0.066 -0.106 31.253) 31.253 54.689 ( -0.958 -1.732 7.484) 7.741 ======================= Grid point 460 (99/116) ======================= q-point: ( 0.30 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.235 -0.013 0.160) 0.284 1.036 ( -0.377 -1.813 2.151) 2.839 1.362 ( -3.312 6.007 -1.345) 6.990 1.504 ( 6.431 3.252 -0.438) 7.220 1.969 ( -0.042 3.894 5.474) 6.718 2.075 ( 1.823 1.632 2.215) 3.301 2.284 ( 0.096 -3.785 -5.276) 6.494 2.421 ( -0.778 -1.527 -1.175) 2.078 5.372 ( 0.007 0.043 20.371) 20.371 6.106 ( -1.107 2.634 -32.097) 32.224 6.344 ( 1.337 -2.311 -27.005) 27.137 14.830 ( -0.075 -0.033 10.380) 10.381 14.837 ( -0.003 -0.170 10.138) 10.139 19.911 ( -0.039 -0.076 31.288) 31.288 54.660 ( -0.604 -1.027 7.137) 7.236 ======================= Grid point 461 (100/116) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -0.604 0.530 0.268) 0.847 1.017 ( 0.325 -1.283 1.988) 2.388 1.322 ( -7.422 7.671 -1.421) 10.768 1.664 ( 6.153 -0.397 0.181) 6.168 1.946 ( -0.501 -4.205 5.425) 6.882 2.131 ( 2.347 3.235 -2.624) 4.781 2.263 ( -2.612 -0.717 -0.176) 2.715 2.379 ( -0.786 -0.761 -1.112) 1.560 5.372 ( -0.021 0.036 20.400) 20.400 6.109 ( -2.249 3.739 -32.025) 32.321 6.348 ( 2.766 -4.106 -27.284) 27.729 14.830 ( -0.013 0.036 10.357) 10.357 14.836 ( 0.103 -0.173 10.127) 10.129 19.910 ( 0.023 -0.037 31.300) 31.300 54.649 ( 0.191 -0.359 7.019) 7.031 ======================= Grid point 463 (101/116) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -1.351 1.017 0.633) 1.806 1.027 ( 1.432 0.074 2.827) 3.170 1.274 ( -6.238 7.297 0.568) 9.617 1.635 ( -2.417 -9.135 -4.608) 10.513 1.955 ( 1.694 2.041 6.228) 6.769 2.121 ( -8.056 -4.122 1.783) 9.224 2.235 ( 4.560 2.615 -4.349) 6.822 2.396 ( 0.641 2.040 -0.580) 2.215 5.372 ( -0.040 0.015 20.372) 20.372 6.104 ( -1.727 2.311 -32.021) 32.151 6.354 ( 1.756 -2.987 -27.381) 27.599 14.831 ( 0.075 0.035 10.369) 10.370 14.837 ( 0.155 -0.091 10.143) 10.145 19.911 ( 0.088 -0.007 31.286) 31.286 54.660 ( 1.169 0.042 7.155) 7.250 ======================= Grid point 471 (102/116) ======================= q-point: ( 0.30 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.384 0.703 0.703) 1.066 1.001 ( -0.556 -1.282 1.461) 2.022 1.472 ( 6.351 4.280 -0.123) 7.660 1.582 ( -3.592 2.489 -2.105) 4.851 1.906 ( -1.348 -4.519 6.064) 7.682 2.150 ( -0.747 1.036 -3.324) 3.561 2.276 ( 2.930 3.522 0.191) 4.585 2.373 ( -1.337 -2.955 0.088) 3.245 5.373 ( 0.013 0.022 20.414) 20.414 6.172 ( 2.043 3.345 -30.828) 31.076 6.279 ( -2.212 -3.487 -28.689) 28.984 14.830 ( 0.020 0.040 10.286) 10.286 14.833 ( -0.080 -0.138 10.182) 10.184 19.909 ( -0.019 -0.032 31.307) 31.307 54.645 ( -0.214 -0.378 6.974) 6.988 ======================= Grid point 545 (103/116) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 -0.000 0.000) 0.000 1.422 ( -0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.816 ( -0.000 0.000 0.000) 0.000 5.816 ( 0.000 0.000 0.000) 0.000 14.936 ( 0.000 -0.000 0.000) 0.000 14.936 ( 0.000 0.000 0.000) 0.000 20.228 ( -0.000 0.000 0.000) 0.000 54.899 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 547 (104/116) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -0.537 -0.310 -4.983) 5.022 1.010 ( 2.336 1.349 4.659) 5.384 1.308 ( -3.585 -2.070 -3.794) 5.616 1.454 ( 2.558 1.477 5.570) 6.304 1.461 ( -0.752 -0.434 2.331) 2.488 1.597 ( 8.420 4.862 -3.842) 10.455 2.448 ( -0.854 -0.493 -1.341) 1.664 2.458 ( -0.050 -0.029 1.080) 1.082 5.563 ( -0.035 -0.020 -0.000) 0.040 5.810 ( -0.552 -0.319 -0.153) 0.655 5.862 ( 3.675 2.122 0.245) 4.251 14.936 ( -0.029 -0.017 -0.000) 0.034 14.936 ( 0.021 0.012 0.004) 0.025 20.227 ( -0.045 -0.026 0.000) 0.052 54.882 ( -1.347 -0.778 -0.004) 1.556 ======================= Grid point 549 (105/116) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.671 -0.387 -7.088) 7.130 1.066 ( 1.753 1.012 5.018) 5.410 1.234 ( -2.991 -1.727 -5.475) 6.473 1.480 ( 3.247 1.875 4.190) 5.623 1.536 ( 4.122 2.380 8.166) 9.452 1.810 ( 9.078 5.241 -4.746) 11.507 2.417 ( -1.717 -0.991 -2.510) 3.198 2.449 ( -0.935 -0.540 0.831) 1.362 5.562 ( -0.016 -0.009 0.001) 0.019 5.788 ( -1.271 -0.734 -0.138) 1.474 5.974 ( 5.299 3.059 0.663) 6.155 14.934 ( -0.080 -0.046 0.008) 0.093 14.937 ( 0.002 0.001 0.013) 0.013 20.225 ( -0.080 -0.046 0.003) 0.092 54.839 ( -2.145 -1.238 -0.025) 2.476 ======================= Grid point 551 (106/116) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -0.520 -0.300 -6.408) 6.436 1.085 ( -0.009 -0.005 3.254) 3.254 1.162 ( -2.851 -1.646 -4.635) 5.685 1.622 ( 7.964 4.598 4.743) 10.347 1.641 ( 4.398 2.539 7.887) 9.381 2.014 ( 7.648 4.416 -3.431) 9.474 2.368 ( -2.318 -1.338 -3.180) 4.156 2.407 ( -2.669 -1.541 -0.890) 3.208 5.562 ( 0.021 0.012 0.002) 0.024 5.751 ( -1.748 -1.009 -0.000) 2.019 6.096 ( 4.545 2.624 0.971) 5.337 14.932 ( -0.121 -0.070 0.018) 0.141 14.936 ( -0.039 -0.022 0.022) 0.050 20.223 ( -0.087 -0.050 0.005) 0.101 54.786 ( -2.101 -1.213 -0.047) 2.426 ======================= Grid point 553 (107/116) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -0.267 -0.154 -3.766) 3.779 1.079 ( -0.246 -0.142 2.566) 2.582 1.107 ( -1.670 -0.964 -3.612) 4.095 1.734 ( 3.107 1.794 5.170) 6.293 1.822 ( 7.904 4.563 3.609) 9.814 2.161 ( 4.422 2.553 0.039) 5.106 2.314 ( -1.953 -1.127 -2.595) 3.438 2.323 ( -4.130 -2.384 -3.501) 5.916 5.563 ( 0.029 0.017 0.002) 0.034 5.712 ( -1.325 -0.765 0.070) 1.532 6.181 ( 2.443 1.410 0.748) 2.918 14.929 ( -0.095 -0.055 0.016) 0.111 14.935 ( -0.044 -0.026 0.018) 0.054 20.222 ( -0.058 -0.033 0.004) 0.067 54.745 ( -1.277 -0.737 -0.040) 1.475 ======================= Grid point 555 (108/116) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 0.003 0.002 0.000) 0.003 1.079 ( -0.000 -0.000 -0.004) 0.004 1.083 ( 0.001 0.000 0.004) 0.004 1.774 ( 0.002 0.001 -0.000) 0.002 1.938 ( -0.001 -0.000 -0.004) 0.004 2.217 ( -0.004 -0.002 -0.009) 0.010 2.252 ( 0.012 0.007 0.013) 0.019 2.288 ( 0.000 0.000 -0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.695 ( 0.001 0.001 0.000) 0.002 6.210 ( 0.006 0.004 -0.000) 0.007 14.928 ( 0.000 0.000 0.000) 0.000 14.934 ( 0.000 0.000 0.000) 0.000 20.221 ( 0.000 0.000 0.000) 0.000 54.729 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 569 (109/116) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.263 -0.455 0.000) 0.526 1.059 ( 1.684 2.917 0.000) 3.369 1.276 ( -0.632 -1.094 0.000) 1.263 1.376 ( -1.690 -2.928 0.000) 3.381 1.589 ( 4.007 6.940 0.000) 8.014 1.734 ( 4.631 8.021 0.000) 9.261 2.435 ( -0.474 -0.820 -0.000) 0.947 2.447 ( -0.697 -1.208 0.000) 1.394 5.562 ( -0.014 -0.023 0.000) 0.027 5.800 ( -0.382 -0.661 0.000) 0.763 5.936 ( 2.700 4.676 0.000) 5.399 14.935 ( -0.036 -0.062 0.000) 0.072 14.937 ( 0.002 0.003 0.000) 0.004 20.226 ( -0.042 -0.073 0.000) 0.084 54.852 ( -1.161 -2.011 0.000) 2.322 ======================= Grid point 571 (110/116) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -0.503 0.151 -3.236) 3.278 1.101 ( -0.100 1.528 1.679) 2.272 1.227 ( -4.939 1.733 -5.614) 7.676 1.406 ( 8.950 -3.764 6.419) 11.639 1.730 ( 1.323 10.961 4.702) 12.000 1.914 ( 7.736 4.597 -3.551) 9.675 2.393 ( -2.599 -2.219 -1.802) 3.863 2.423 ( -0.571 -1.171 0.106) 1.307 5.562 ( 0.008 0.017 0.001) 0.019 5.780 ( -1.475 -0.023 -0.062) 1.476 6.039 ( 4.014 2.788 0.523) 4.915 14.933 ( -0.088 -0.093 0.008) 0.128 14.936 ( -0.018 -0.057 0.011) 0.060 20.224 ( -0.067 -0.082 0.002) 0.106 54.804 ( -1.679 -1.961 -0.022) 2.582 ======================= Grid point 573 (111/116) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -0.668 0.711 -2.877) 3.037 1.092 ( -0.885 -0.813 1.016) 1.574 1.168 ( -4.449 3.844 -4.268) 7.265 1.567 ( 11.021 -2.009 6.192) 12.800 1.859 ( 0.671 10.360 4.067) 11.150 2.087 ( 6.820 2.717 -1.978) 7.603 2.304 ( -2.883 -5.172 -2.114) 6.287 2.393 ( -2.387 0.385 -1.915) 3.084 5.563 ( 0.021 0.050 0.002) 0.054 5.750 ( -2.295 1.017 -0.007) 2.510 6.125 ( 3.827 -0.093 0.742) 3.899 14.930 ( -0.102 -0.098 0.014) 0.142 14.935 ( -0.021 -0.110 0.016) 0.114 20.222 ( -0.060 -0.072 0.004) 0.094 54.758 ( -1.392 -1.445 -0.036) 2.007 ======================= Grid point 575 (112/116) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.701 1.037 -1.053) 1.636 1.070 ( 0.052 -1.371 0.097) 1.375 1.145 ( -3.689 5.373 -1.387) 6.663 1.713 ( 6.002 -1.561 3.173) 6.966 1.962 ( 0.717 6.292 0.937) 6.401 2.166 ( 0.206 -4.670 1.812) 5.014 2.237 ( 2.032 -0.049 -2.808) 3.466 2.347 ( -3.310 1.329 -1.659) 3.934 5.563 ( -0.002 0.051 0.001) 0.051 5.726 ( -2.023 2.159 0.012) 2.959 6.170 ( 2.683 -2.471 0.352) 3.664 14.928 ( -0.037 -0.059 0.007) 0.070 14.934 ( 0.024 -0.117 0.008) 0.120 20.221 ( -0.016 -0.043 0.002) 0.046 54.730 ( -0.446 -0.682 -0.018) 0.815 ======================= Grid point 591 (113/116) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.135 0.234 0.000) 0.270 1.094 ( -1.015 -1.758 0.000) 2.030 1.311 ( 1.509 2.614 -0.000) 3.018 1.376 ( 2.271 3.933 0.000) 4.542 1.948 ( 5.224 9.048 -0.000) 10.447 2.000 ( 2.462 4.265 0.000) 4.925 2.305 ( -3.360 -5.820 0.000) 6.720 2.415 ( -0.093 -0.162 0.000) 0.187 5.563 ( 0.032 0.055 0.000) 0.063 5.785 ( 0.228 0.396 0.000) 0.457 6.080 ( 0.649 1.123 0.000) 1.297 14.931 ( -0.074 -0.128 0.000) 0.147 14.934 ( -0.067 -0.116 0.000) 0.134 20.222 ( -0.053 -0.091 0.000) 0.105 54.763 ( -1.102 -1.909 0.000) 2.204 ======================= Grid point 593 (114/116) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.184 0.745 -0.329) 0.835 1.055 ( -0.629 -2.117 -0.136) 2.213 1.310 ( -5.529 8.709 -3.007) 10.745 1.545 ( 10.509 -0.256 4.091) 11.280 2.035 ( -1.346 5.643 -0.520) 5.824 2.117 ( 1.669 -2.607 2.672) 4.090 2.198 ( 0.999 -0.892 -2.476) 2.815 2.400 ( -1.663 -0.168 -0.824) 1.863 5.564 ( 0.020 0.069 0.001) 0.072 5.793 ( -1.375 3.139 -0.052) 3.427 6.089 ( 1.810 -3.287 0.277) 3.762 14.928 ( -0.065 -0.083 0.004) 0.105 14.932 ( -0.022 -0.163 0.005) 0.164 20.221 ( -0.032 -0.066 0.001) 0.074 54.730 ( -0.682 -1.126 -0.011) 1.316 ======================= Grid point 595 (115/116) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -0.570 0.983 0.000) 1.137 1.037 ( 0.916 -1.588 -0.000) 1.833 1.306 ( -5.453 9.440 0.000) 10.902 1.662 ( 2.363 -4.099 0.001) 4.731 2.041 ( 3.006 -5.214 0.002) 6.018 2.063 ( -1.889 3.266 -0.002) 3.773 2.266 ( -0.806 1.393 -0.000) 1.609 2.367 ( -0.361 0.621 -0.000) 0.718 5.564 ( -0.028 0.048 0.000) 0.056 5.798 ( -2.615 4.527 0.000) 5.228 6.086 ( 3.001 -5.212 0.000) 6.014 14.927 ( 0.009 -0.016 0.000) 0.018 14.931 ( 0.080 -0.140 0.000) 0.161 20.220 ( 0.018 -0.032 0.000) 0.037 54.718 ( 0.227 -0.394 0.000) 0.455 ======================= Grid point 615 (116/116) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.39e-05 7.39e-05 7.39e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.529 0.917 0.000) 1.059 1.016 ( -0.884 -1.531 0.000) 1.768 1.471 ( 2.734 4.736 0.000) 5.469 1.557 ( 0.966 1.673 0.000) 1.932 1.984 ( -3.242 -5.616 0.000) 6.485 2.099 ( 0.542 0.938 0.000) 1.083 2.280 ( 2.820 4.884 0.000) 5.640 2.374 ( -1.375 -2.381 0.000) 2.750 5.565 ( 0.019 0.033 0.000) 0.038 5.873 ( 2.355 4.079 0.000) 4.710 6.003 ( -2.516 -4.357 0.000) 5.031 14.927 ( -0.002 -0.003 0.000) 0.003 14.929 ( -0.063 -0.109 0.000) 0.126 20.220 ( -0.016 -0.027 0.000) 0.031 54.714 ( -0.242 -0.420 0.000) 0.485 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15000 10.0 11.530 11.530 5.678 0.000 0.000 0.000 3/15000 20.0 4.953 4.953 8.126 0.000 0.000 0.000 3/15000 30.0 3.329 3.329 15.534 0.000 -0.000 0.000 3/15000 40.0 2.574 2.574 21.770 0.000 -0.000 0.000 3/15000 50.0 2.109 2.109 25.872 0.000 -0.000 0.000 3/15000 60.0 1.786 1.786 28.077 0.000 -0.000 0.000 3/15000 70.0 1.548 1.548 28.961 0.000 -0.000 0.000 3/15000 80.0 1.365 1.365 29.023 0.000 -0.000 0.000 3/15000 90.0 1.220 1.220 28.605 0.000 -0.000 0.000 3/15000 100.0 1.102 1.102 27.923 0.000 -0.000 0.000 3/15000 110.0 1.005 1.005 27.111 0.000 -0.000 0.000 3/15000 120.0 0.923 0.923 26.247 0.000 -0.000 0.000 3/15000 130.0 0.853 0.853 25.374 0.000 -0.000 0.000 3/15000 140.0 0.793 0.793 24.518 0.000 -0.000 0.000 3/15000 150.0 0.741 0.741 23.691 0.000 -0.000 0.000 3/15000 160.0 0.696 0.696 22.900 0.000 -0.000 0.000 3/15000 170.0 0.655 0.655 22.147 0.000 -0.000 0.000 3/15000 180.0 0.619 0.619 21.431 0.000 -0.000 0.000 3/15000 190.0 0.587 0.587 20.752 0.000 -0.000 0.000 3/15000 200.0 0.558 0.558 20.107 0.000 -0.000 0.000 3/15000 210.0 0.531 0.531 19.495 0.000 -0.000 0.000 3/15000 220.0 0.507 0.507 18.914 0.000 -0.000 0.000 3/15000 230.0 0.485 0.485 18.362 0.000 -0.000 0.000 3/15000 240.0 0.465 0.465 17.837 0.000 -0.000 0.000 3/15000 250.0 0.447 0.447 17.337 0.000 -0.000 0.000 3/15000 260.0 0.430 0.430 16.861 0.000 -0.000 0.000 3/15000 270.0 0.414 0.414 16.408 0.000 -0.000 0.000 3/15000 280.0 0.399 0.399 15.975 0.000 -0.000 0.000 3/15000 290.0 0.385 0.385 15.563 0.000 -0.000 0.000 3/15000 300.0 0.372 0.372 15.168 0.000 -0.000 0.000 3/15000 310.0 0.361 0.361 14.792 0.000 -0.000 0.000 3/15000 320.0 0.349 0.349 14.431 0.000 -0.000 0.000 3/15000 330.0 0.339 0.339 14.086 0.000 -0.000 0.000 3/15000 340.0 0.329 0.329 13.756 0.000 -0.000 0.000 3/15000 350.0 0.319 0.319 13.440 0.000 -0.000 0.000 3/15000 360.0 0.311 0.311 13.137 0.000 -0.000 0.000 3/15000 370.0 0.302 0.302 12.846 0.000 -0.000 0.000 3/15000 380.0 0.294 0.294 12.566 0.000 -0.000 0.000 3/15000 390.0 0.287 0.287 12.298 0.000 -0.000 0.000 3/15000 400.0 0.280 0.280 12.040 0.000 -0.000 0.000 3/15000 410.0 0.273 0.273 11.792 0.000 -0.000 0.000 3/15000 420.0 0.266 0.266 11.554 0.000 -0.000 0.000 3/15000 430.0 0.260 0.260 11.324 0.000 -0.000 0.000 3/15000 440.0 0.254 0.254 11.103 0.000 -0.000 0.000 3/15000 450.0 0.249 0.249 10.890 0.000 -0.000 0.000 3/15000 460.0 0.243 0.243 10.684 0.000 -0.000 0.000 3/15000 470.0 0.238 0.238 10.486 0.000 -0.000 0.000 3/15000 480.0 0.233 0.233 10.295 0.000 -0.000 0.000 3/15000 490.0 0.228 0.228 10.110 0.000 -0.000 0.000 3/15000 500.0 0.224 0.224 9.931 0.000 -0.000 0.000 3/15000 510.0 0.219 0.219 9.759 0.000 -0.000 0.000 3/15000 520.0 0.215 0.215 9.592 0.000 -0.000 0.000 3/15000 530.0 0.211 0.211 9.430 0.000 -0.000 0.000 3/15000 540.0 0.207 0.207 9.274 0.000 -0.000 0.000 3/15000 550.0 0.204 0.204 9.122 0.000 -0.000 0.000 3/15000 560.0 0.200 0.200 8.976 0.000 -0.000 0.000 3/15000 570.0 0.196 0.196 8.834 0.000 -0.000 0.000 3/15000 580.0 0.193 0.193 8.696 0.000 -0.000 0.000 3/15000 590.0 0.190 0.190 8.562 0.000 -0.000 0.000 3/15000 600.0 0.187 0.187 8.432 0.000 -0.000 0.000 3/15000 610.0 0.184 0.184 8.306 0.000 -0.000 0.000 3/15000 620.0 0.181 0.181 8.184 0.000 -0.000 0.000 3/15000 630.0 0.178 0.178 8.065 0.000 -0.000 0.000 3/15000 640.0 0.175 0.175 7.950 0.000 -0.000 0.000 3/15000 650.0 0.172 0.172 7.837 0.000 -0.000 0.000 3/15000 660.0 0.170 0.170 7.728 0.000 -0.000 0.000 3/15000 670.0 0.167 0.167 7.622 0.000 -0.000 0.000 3/15000 680.0 0.165 0.165 7.518 0.000 -0.000 0.000 3/15000 690.0 0.162 0.162 7.418 0.000 -0.000 0.000 3/15000 700.0 0.160 0.160 7.320 0.000 -0.000 0.000 3/15000 710.0 0.158 0.158 7.224 0.000 -0.000 0.000 3/15000 720.0 0.156 0.156 7.131 0.000 -0.000 0.000 3/15000 730.0 0.154 0.154 7.040 0.000 -0.000 0.000 3/15000 740.0 0.151 0.151 6.952 0.000 -0.000 0.000 3/15000 750.0 0.149 0.149 6.865 0.000 -0.000 0.000 3/15000 760.0 0.147 0.147 6.781 0.000 -0.000 0.000 3/15000 770.0 0.146 0.146 6.699 0.000 -0.000 0.000 3/15000 780.0 0.144 0.144 6.619 0.000 -0.000 0.000 3/15000 790.0 0.142 0.142 6.540 0.000 -0.000 0.000 3/15000 800.0 0.140 0.140 6.464 0.000 -0.000 0.000 3/15000 810.0 0.138 0.138 6.389 0.000 -0.000 0.000 3/15000 820.0 0.137 0.137 6.316 0.000 -0.000 0.000 3/15000 830.0 0.135 0.135 6.245 0.000 -0.000 0.000 3/15000 840.0 0.134 0.134 6.175 0.000 -0.000 0.000 3/15000 850.0 0.132 0.132 6.107 0.000 -0.000 0.000 3/15000 860.0 0.130 0.130 6.040 0.000 -0.000 0.000 3/15000 870.0 0.129 0.129 5.974 0.000 -0.000 0.000 3/15000 880.0 0.127 0.127 5.911 0.000 -0.000 0.000 3/15000 890.0 0.126 0.126 5.848 0.000 -0.000 0.000 3/15000 900.0 0.125 0.125 5.787 0.000 -0.000 0.000 3/15000 910.0 0.123 0.123 5.727 0.000 -0.000 0.000 3/15000 920.0 0.122 0.122 5.668 0.000 -0.000 0.000 3/15000 930.0 0.121 0.121 5.610 0.000 -0.000 0.000 3/15000 940.0 0.119 0.119 5.554 0.000 -0.000 0.000 3/15000 950.0 0.118 0.118 5.499 0.000 -0.000 0.000 3/15000 960.0 0.117 0.117 5.444 0.000 -0.000 0.000 3/15000 970.0 0.116 0.116 5.391 0.000 -0.000 0.000 3/15000 980.0 0.115 0.115 5.339 0.000 -0.000 0.000 3/15000 990.0 0.113 0.113 5.288 0.000 -0.000 0.000 3/15000 1000.0 0.112 0.112 5.238 0.000 -0.000 0.000 3/15000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:48:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|